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issue-113 fixing if condition on flexibility & reference test cases

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pschmidtke
2023-11-22 10:27:03 +01:00
parent 9a4ec461ca
commit ca6f4b036a
135 changed files with 4513 additions and 4175 deletions
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2
src/voronoi.c
View File

@@ -1071,7 +1071,7 @@ float testVvertice(float xyz[3], int curNbIdx[4], s_atm *atoms,
sdbf += (cura->bfactor-barybf)*(cura->bfactor-barybf);
}
sdbf=sqrt(sdbf/3);
if ((sdbf>avg_bfactor) || (sdbf>((pdb->max_bfactor-pdb->min_bfactor)/4)) && (avg_bfactor > 0.0) && (barybf / avg_bfactor > 1.4))
if (((sdbf>avg_bfactor) || (sdbf>((pdb->max_bfactor-pdb->min_bfactor)/4))) && ((avg_bfactor > 0.0) && (barybf / avg_bfactor > 1.4)))
// if ((avg_bfactor > 0.0) && (barybf / avg_bfactor > 1.4))
return (-1.0);
/*now test if the vertice is not too far away from the pocket*/

233
tests/reference_output/1ATP_out/1ATP_info.txt
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@@ -5,7 +5,7 @@ Pocket 1 :
Total SASA : 8.888
Polar SASA : 6.473
Apolar SASA : 2.415
Volume : 595.307
Volume : 590.402
Mean local hydrophobic density : 38.950
Mean alpha sphere radius : 3.904
Mean alp. sph. solvent access : 0.457
@@ -26,7 +26,7 @@ Pocket 2 :
Total SASA : 13.148
Polar SASA : 1.071
Apolar SASA : 12.076
Volume : 77.321
Volume : 78.453
Mean local hydrophobic density : 17.000
Mean alpha sphere radius : 3.543
Mean alp. sph. solvent access : 0.402
@@ -47,7 +47,7 @@ Pocket 3 :
Total SASA : 72.975
Polar SASA : 34.331
Apolar SASA : 38.644
Volume : 251.306
Volume : 245.352
Mean local hydrophobic density : 7.000
Mean alpha sphere radius : 3.703
Mean alp. sph. solvent access : 0.441
@@ -62,13 +62,55 @@ Pocket 3 :
Flexibility : 0.149
Pocket 4 :
Score : 0.109
Druggability Score : 0.001
Number of Alpha Spheres : 22
Total SASA : 68.866
Polar SASA : 30.222
Apolar SASA : 38.644
Volume : 348.112
Mean local hydrophobic density : 5.000
Mean alpha sphere radius : 4.052
Mean alp. sph. solvent access : 0.605
Apolar alpha sphere proportion : 0.273
Hydrophobicity score: 8.846
Volume score: 4.231
Polarity score: 8
Charge score : 0
Proportion of polar atoms: 57.692
Alpha sphere density : 3.539
Cent. of mass - Alpha Sphere max dist: 9.040
Flexibility : 0.444
Pocket 5 :
Score : 0.099
Druggability Score : 0.000
Number of Alpha Spheres : 22
Total SASA : 49.935
Polar SASA : 36.651
Apolar SASA : 13.284
Volume : 191.749
Mean local hydrophobic density : 0.000
Mean alpha sphere radius : 3.800
Mean alp. sph. solvent access : 0.414
Apolar alpha sphere proportion : 0.045
Hydrophobicity score: 53.556
Volume score: 4.667
Polarity score: 3
Charge score : 1
Proportion of polar atoms: 66.667
Alpha sphere density : 2.630
Cent. of mass - Alpha Sphere max dist: 5.374
Flexibility : 0.199
Pocket 6 :
Score : 0.082
Druggability Score : 0.001
Number of Alpha Spheres : 17
Total SASA : 33.550
Polar SASA : 21.473
Apolar SASA : 12.076
Volume : 114.796
Volume : 113.865
Mean local hydrophobic density : 4.000
Mean alpha sphere radius : 3.603
Mean alp. sph. solvent access : 0.400
@@ -82,14 +124,14 @@ Pocket 4 :
Cent. of mass - Alpha Sphere max dist: 3.596
Flexibility : 0.000
Pocket 5 :
Pocket 7 :
Score : 0.080
Druggability Score : 0.000
Number of Alpha Spheres : 15
Total SASA : 24.543
Polar SASA : 6.429
Apolar SASA : 18.114
Volume : 111.658
Volume : 111.778
Mean local hydrophobic density : 1.000
Mean alpha sphere radius : 3.630
Mean alp. sph. solvent access : 0.358
@@ -103,48 +145,6 @@ Pocket 5 :
Cent. of mass - Alpha Sphere max dist: 3.746
Flexibility : 0.029
Pocket 6 :
Score : 0.070
Druggability Score : 0.000
Number of Alpha Spheres : 16
Total SASA : 49.935
Polar SASA : 36.651
Apolar SASA : 13.284
Volume : 193.576
Mean local hydrophobic density : 0.000
Mean alpha sphere radius : 3.877
Mean alp. sph. solvent access : 0.425
Apolar alpha sphere proportion : 0.062
Hydrophobicity score: 53.556
Volume score: 4.667
Polarity score: 3
Charge score : 1
Proportion of polar atoms: 71.429
Alpha sphere density : 2.619
Cent. of mass - Alpha Sphere max dist: 5.374
Flexibility : 0.219
Pocket 7 :
Score : 0.057
Druggability Score : 0.001
Number of Alpha Spheres : 19
Total SASA : 68.866
Polar SASA : 30.222
Apolar SASA : 38.644
Volume : 342.085
Mean local hydrophobic density : 4.000
Mean alpha sphere radius : 4.088
Mean alp. sph. solvent access : 0.606
Apolar alpha sphere proportion : 0.263
Hydrophobicity score: 8.846
Volume score: 4.231
Polarity score: 8
Charge score : 0
Proportion of polar atoms: 58.333
Alpha sphere density : 3.141
Cent. of mass - Alpha Sphere max dist: 8.122
Flexibility : 0.463
Pocket 8 :
Score : 0.043
Druggability Score : 0.009
@@ -152,7 +152,7 @@ Pocket 8 :
Total SASA : 81.162
Polar SASA : 10.803
Apolar SASA : 70.359
Volume : 257.256
Volume : 254.082
Mean local hydrophobic density : 15.000
Mean alpha sphere radius : 3.719
Mean alp. sph. solvent access : 0.435
@@ -167,13 +167,34 @@ Pocket 8 :
Flexibility : 0.282
Pocket 9 :
Score : 0.040
Druggability Score : 0.001
Number of Alpha Spheres : 16
Total SASA : 74.931
Polar SASA : 39.910
Apolar SASA : 35.021
Volume : 265.169
Mean local hydrophobic density : 6.000
Mean alpha sphere radius : 3.866
Mean alp. sph. solvent access : 0.612
Apolar alpha sphere proportion : 0.438
Hydrophobicity score: 9.700
Volume score: 3.500
Polarity score: 5
Charge score : 0
Proportion of polar atoms: 42.105
Alpha sphere density : 3.366
Cent. of mass - Alpha Sphere max dist: 6.920
Flexibility : 0.332
Pocket 10 :
Score : 0.033
Druggability Score : 0.000
Number of Alpha Spheres : 16
Total SASA : 59.946
Polar SASA : 41.831
Apolar SASA : 18.114
Volume : 184.618
Volume : 184.388
Mean local hydrophobic density : 0.000
Mean alpha sphere radius : 3.746
Mean alp. sph. solvent access : 0.505
@@ -187,14 +208,14 @@ Pocket 9 :
Cent. of mass - Alpha Sphere max dist: 6.451
Flexibility : 0.408
Pocket 10 :
Pocket 11 :
Score : 0.028
Druggability Score : 0.004
Number of Alpha Spheres : 33
Total SASA : 107.153
Polar SASA : 31.072
Apolar SASA : 76.081
Volume : 414.308
Volume : 425.611
Mean local hydrophobic density : 14.750
Mean alpha sphere radius : 4.088
Mean alp. sph. solvent access : 0.593
@@ -208,14 +229,14 @@ Pocket 10 :
Cent. of mass - Alpha Sphere max dist: 10.761
Flexibility : 0.370
Pocket 11 :
Pocket 12 :
Score : 0.023
Druggability Score : 0.000
Number of Alpha Spheres : 25
Total SASA : 95.745
Polar SASA : 55.893
Apolar SASA : 39.852
Volume : 409.548
Volume : 417.352
Mean local hydrophobic density : 1.000
Mean alpha sphere radius : 4.066
Mean alp. sph. solvent access : 0.569
@@ -229,60 +250,60 @@ Pocket 11 :
Cent. of mass - Alpha Sphere max dist: 9.100
Flexibility : 0.243
Pocket 12 :
Score : 0.017
Druggability Score : 0.004
Number of Alpha Spheres : 22
Total SASA : 107.746
Polar SASA : 36.496
Apolar SASA : 71.250
Volume : 398.422
Mean local hydrophobic density : 10.000
Mean alpha sphere radius : 4.226
Mean alp. sph. solvent access : 0.682
Apolar alpha sphere proportion : 0.500
Hydrophobicity score: 21.364
Volume score: 4.000
Polarity score: 7
Charge score : 2
Proportion of polar atoms: 38.462
Alpha sphere density : 4.246
Cent. of mass - Alpha Sphere max dist: 10.728
Flexibility : 0.234
Pocket 13 :
Score : 0.004
Druggability Score : 0.005
Number of Alpha Spheres : 24
Total SASA : 91.539
Score : 0.014
Druggability Score : 0.006
Number of Alpha Spheres : 25
Total SASA : 93.954
Polar SASA : 32.365
Apolar SASA : 59.174
Volume : 362.972
Mean local hydrophobic density : 10.000
Mean alpha sphere radius : 4.090
Mean alp. sph. solvent access : 0.613
Apolar alpha sphere proportion : 0.458
Apolar SASA : 61.589
Volume : 369.771
Mean local hydrophobic density : 11.000
Mean alpha sphere radius : 4.069
Mean alp. sph. solvent access : 0.617
Apolar alpha sphere proportion : 0.480
Hydrophobicity score: 19.000
Volume score: 4.091
Polarity score: 7
Charge score : 2
Proportion of polar atoms: 43.478
Alpha sphere density : 3.262
Proportion of polar atoms: 41.667
Alpha sphere density : 3.378
Cent. of mass - Alpha Sphere max dist: 9.735
Flexibility : 0.215
Flexibility : 0.248
Pocket 14 :
Score : 0.000
Druggability Score : 0.478
Number of Alpha Spheres : 37
Score : 0.006
Druggability Score : 0.009
Number of Alpha Spheres : 29
Total SASA : 113.512
Polar SASA : 38.639
Apolar SASA : 74.873
Volume : 419.488
Mean local hydrophobic density : 15.000
Mean alpha sphere radius : 4.236
Mean alp. sph. solvent access : 0.683
Apolar alpha sphere proportion : 0.552
Hydrophobicity score: 21.364
Volume score: 4.000
Polarity score: 7
Charge score : 2
Proportion of polar atoms: 37.037
Alpha sphere density : 4.007
Cent. of mass - Alpha Sphere max dist: 10.728
Flexibility : 0.262
Pocket 15 :
Score : 0.005
Druggability Score : 0.526
Number of Alpha Spheres : 38
Total SASA : 113.179
Polar SASA : 12.946
Apolar SASA : 100.233
Volume : 352.104
Mean local hydrophobic density : 34.833
Mean alpha sphere radius : 3.820
Mean alp. sph. solvent access : 0.466
Apolar alpha sphere proportion : 0.973
Volume : 359.526
Mean local hydrophobic density : 35.838
Mean alpha sphere radius : 3.829
Mean alp. sph. solvent access : 0.472
Apolar alpha sphere proportion : 0.974
Hydrophobicity score: 67.091
Volume score: 5.727
Polarity score: 5
@@ -292,14 +313,14 @@ Pocket 14 :
Cent. of mass - Alpha Sphere max dist: 7.998
Flexibility : 0.314
Pocket 15 :
Pocket 16 :
Score : -0.011
Druggability Score : 0.000
Number of Alpha Spheres : 17
Total SASA : 78.643
Polar SASA : 50.868
Apolar SASA : 27.775
Volume : 268.552
Volume : 268.902
Mean local hydrophobic density : 0.000
Mean alpha sphere radius : 3.747
Mean alp. sph. solvent access : 0.563
@@ -313,14 +334,14 @@ Pocket 15 :
Cent. of mass - Alpha Sphere max dist: 7.698
Flexibility : 0.135
Pocket 16 :
Pocket 17 :
Score : -0.021
Druggability Score : 0.000
Number of Alpha Spheres : 17
Total SASA : 55.726
Polar SASA : 37.612
Apolar SASA : 18.114
Volume : 173.256
Volume : 171.872
Mean local hydrophobic density : 10.000
Mean alpha sphere radius : 3.984
Mean alp. sph. solvent access : 0.501
@@ -334,14 +355,14 @@ Pocket 16 :
Cent. of mass - Alpha Sphere max dist: 3.476
Flexibility : 0.257
Pocket 17 :
Pocket 18 :
Score : -0.072
Druggability Score : 0.000
Number of Alpha Spheres : 16
Total SASA : 61.067
Polar SASA : 15.177
Apolar SASA : 45.890
Volume : 163.457
Volume : 164.296
Mean local hydrophobic density : 5.000
Mean alpha sphere radius : 3.903
Mean alp. sph. solvent access : 0.516
@@ -355,14 +376,14 @@ Pocket 17 :
Cent. of mass - Alpha Sphere max dist: 3.520
Flexibility : 0.419
Pocket 18 :
Pocket 19 :
Score : -0.086
Druggability Score : 0.000
Number of Alpha Spheres : 21
Total SASA : 91.415
Polar SASA : 51.563
Apolar SASA : 39.852
Volume : 208.251
Volume : 208.742
Mean local hydrophobic density : 2.000
Mean alpha sphere radius : 3.840
Mean alp. sph. solvent access : 0.453
@@ -376,14 +397,14 @@ Pocket 18 :
Cent. of mass - Alpha Sphere max dist: 6.556
Flexibility : 0.240
Pocket 19 :
Pocket 20 :
Score : -0.094
Druggability Score : 0.000
Number of Alpha Spheres : 21
Total SASA : 94.090
Polar SASA : 32.343
Apolar SASA : 61.747
Volume : 263.312
Volume : 269.433
Mean local hydrophobic density : 0.000
Mean alpha sphere radius : 4.009
Mean alp. sph. solvent access : 0.541

894
tests/reference_output/1ATP_out/1ATP_out.pdb
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File diff suppressed because it is too large Load Diff

710
tests/reference_output/1ATP_out/1ATP_pockets.pqr
View File

@@ -162,343 +162,377 @@ ATOM 158 O STP 3 10.016 6.824 10.586 0.00 3.71
ATOM 159 O STP 3 9.960 6.815 10.553 0.00 3.70
ATOM 160 O STP 3 9.895 6.462 10.350 0.00 3.45
ATOM 161 O STP 3 9.826 6.743 10.451 0.00 3.64
ATOM 162 C STP 4 17.284 -3.003 -7.392 0.00 3.79
ATOM 163 C STP 4 17.140 -3.037 -7.495 0.00 3.70
ATOM 164 C STP 4 17.287 -2.942 -7.558 0.00 3.71
ATOM 165 O STP 4 15.862 -3.114 -6.582 0.00 3.49
ATOM 166 O STP 4 18.410 -1.869 -6.831 0.00 3.46
ATOM 167 O STP 4 18.093 -1.568 -4.665 0.00 3.47
ATOM 168 O STP 4 18.176 -2.391 -6.545 0.00 3.68
ATOM 169 O STP 4 18.178 -1.260 -4.556 0.00 3.40
ATOM 170 O STP 4 18.146 -1.324 -4.503 0.00 3.45
ATOM 171 O STP 4 17.446 -3.009 -6.936 0.00 3.90
ATOM 172 O STP 4 17.338 -2.967 -7.164 0.00 3.86
ATOM 173 O STP 4 16.971 -3.071 -6.456 0.00 3.78
ATOM 174 O STP 4 16.372 -3.033 -6.540 0.00 3.63
ATOM 175 O STP 4 16.616 -2.342 -4.591 0.00 3.50
ATOM 176 O STP 4 16.735 -2.388 -4.679 0.00 3.51
ATOM 177 C STP 4 16.003 -2.925 -6.361 0.00 3.50
ATOM 178 C STP 4 15.537 -2.940 -6.326 0.00 3.41
ATOM 179 O STP 5 15.640 11.395 -7.384 0.00 3.87
ATOM 180 O STP 5 14.547 11.507 -5.506 0.00 3.47
ATOM 181 C STP 5 15.133 11.716 -6.441 0.00 3.54
ATOM 182 O STP 5 14.464 10.763 -5.571 0.00 3.51
ATOM 183 O STP 5 14.467 10.370 -5.296 0.00 3.44
ATOM 184 O STP 5 14.848 13.223 -6.639 0.00 3.50
ATOM 185 O STP 5 15.418 12.203 -7.050 0.00 3.68
ATOM 186 O STP 5 15.660 11.576 -7.445 0.00 3.87
ATOM 187 O STP 5 16.047 11.948 -7.515 0.00 3.67
ATOM 188 O STP 5 15.521 11.388 -7.841 0.00 3.75
ATOM 189 O STP 5 15.570 11.317 -8.748 0.00 3.41
ATOM 190 O STP 5 15.604 11.206 -7.376 0.00 3.86
ATOM 191 O STP 5 15.544 11.122 -7.297 0.00 3.82
ATOM 192 O STP 5 15.979 10.444 -7.233 0.00 3.55
ATOM 193 C STP 5 15.792 10.270 -7.031 0.00 3.50
ATOM 194 O STP 6 -3.903 9.091 -8.804 0.00 4.57
ATOM 195 O STP 6 -3.754 8.992 -8.593 0.00 4.51
ATOM 196 O STP 6 -2.612 5.104 -6.282 0.00 3.41
ATOM 197 O STP 6 -3.701 8.983 -8.573 0.00 4.49
ATOM 198 O STP 6 -3.246 8.932 -8.467 0.00 4.30
ATOM 199 O STP 6 -1.423 9.628 -8.928 0.00 3.47
ATOM 200 O STP 6 -2.819 9.025 -8.670 0.00 4.13
ATOM 201 O STP 6 -1.924 8.885 -8.753 0.00 3.78
ATOM 202 O STP 6 -1.491 5.021 -7.121 0.00 3.59
ATOM 203 O STP 6 -1.417 4.986 -7.145 0.00 3.57
ATOM 204 O STP 6 -1.425 4.982 -7.131 0.00 3.57
ATOM 205 O STP 6 -2.908 8.645 -8.261 0.00 4.08
ATOM 206 O STP 6 -1.967 6.532 -7.237 0.00 3.55
ATOM 207 C STP 6 -2.911 8.402 -8.137 0.00 3.98
ATOM 208 O STP 6 -1.038 7.720 -7.892 0.00 3.49
ATOM 209 O STP 6 -1.266 8.004 -8.024 0.00 3.55
ATOM 210 O STP 7 17.904 16.846 2.034 0.00 4.00
ATOM 211 O STP 7 16.890 22.935 1.418 0.00 4.64
ATOM 212 C STP 7 16.767 18.684 1.078 0.00 4.22
ATOM 213 C STP 7 16.715 18.704 1.057 0.00 4.20
ATOM 214 O STP 7 17.342 17.855 1.830 0.00 4.24
ATOM 215 O STP 7 17.041 17.846 1.980 0.00 4.08
ATOM 216 O STP 7 16.580 19.060 0.747 0.00 4.27
ATOM 217 O STP 7 17.635 17.024 1.403 0.00 3.80
ATOM 218 O STP 7 17.395 17.419 1.401 0.00 3.89
ATOM 219 C STP 7 16.900 18.376 1.091 0.00 4.07
ATOM 220 O STP 7 17.782 16.444 1.256 0.00 3.57
ATOM 221 O STP 7 14.632 22.244 -1.461 0.00 3.60
ATOM 222 O STP 7 14.379 23.675 -0.187 0.00 4.18
ATOM 223 C STP 7 16.642 20.313 0.285 0.00 4.56
ATOM 224 O STP 7 15.401 22.803 0.789 0.00 4.49
ATOM 225 O STP 7 14.950 20.959 -0.498 0.00 4.03
ATOM 226 O STP 7 16.188 19.842 -0.177 0.00 4.42
ATOM 227 C STP 7 16.044 18.633 0.739 0.00 3.73
ATOM 228 O STP 7 15.502 19.054 -0.011 0.00 3.68
ATOM 229 O STP 8 3.602 29.013 1.016 0.00 3.55
ATOM 230 C STP 8 5.556 23.790 2.238 0.00 3.66
ATOM 231 C STP 8 4.374 24.558 2.469 0.00 3.55
ATOM 232 C STP 8 6.248 22.839 2.662 0.00 3.65
ATOM 233 C STP 8 6.687 23.325 2.417 0.00 3.80
ATOM 234 O STP 8 3.605 28.995 0.988 0.00 3.53
ATOM 235 C STP 8 6.666 23.871 2.160 0.00 3.91
ATOM 236 C STP 8 6.778 23.571 2.298 0.00 3.87
ATOM 237 C STP 8 6.777 25.942 2.510 0.00 3.88
ATOM 238 O STP 8 3.851 24.675 2.332 0.00 3.51
ATOM 239 C STP 8 3.757 24.628 2.235 0.00 3.46
ATOM 240 O STP 8 3.932 27.786 1.618 0.00 3.45
ATOM 241 O STP 8 4.637 26.459 2.777 0.00 3.76
ATOM 242 C STP 8 4.889 27.180 2.881 0.00 4.07
ATOM 243 O STP 8 3.599 29.091 1.545 0.00 3.89
ATOM 244 C STP 8 7.492 23.806 0.509 0.00 3.43
ATOM 245 C STP 8 7.257 23.839 1.162 0.00 3.57
ATOM 246 C STP 8 7.637 23.976 0.562 0.00 3.48
ATOM 247 C STP 8 6.839 23.523 2.245 0.00 3.83
ATOM 248 C STP 8 6.757 23.101 2.378 0.00 3.69
ATOM 249 C STP 8 6.868 27.794 3.414 0.00 4.36
ATOM 250 C STP 8 6.830 26.126 2.605 0.00 3.89
ATOM 251 O STP 9 16.399 30.997 -2.408 0.00 3.51
ATOM 252 O STP 9 16.378 31.564 -2.092 0.00 3.53
ATOM 253 O STP 9 16.438 31.064 -2.387 0.00 3.53
ATOM 254 O STP 9 17.895 28.085 -5.613 0.00 3.60
ATOM 255 O STP 9 18.864 28.710 -3.265 0.00 4.57
ATOM 256 O STP 9 17.852 28.163 -5.642 0.00 3.57
ATOM 257 O STP 9 17.748 28.256 -3.638 0.00 3.99
ATOM 258 O STP 9 18.340 28.694 -3.618 0.00 4.44
ATOM 259 O STP 9 17.987 28.173 -5.180 0.00 3.72
ATOM 260 O STP 9 18.227 28.380 -4.224 0.00 4.14
ATOM 261 O STP 9 18.119 28.193 -4.507 0.00 3.99
ATOM 262 O STP 9 16.692 30.260 -3.367 0.00 3.43
ATOM 263 O STP 9 17.772 29.567 -4.909 0.00 3.47
ATOM 264 C STP 9 17.710 27.065 -6.133 0.00 3.50
ATOM 265 O STP 9 17.725 26.987 -6.025 0.00 3.51
ATOM 266 O STP 9 17.545 26.715 -6.183 0.00 3.43
ATOM 267 O STP 10 -1.389 -15.808 4.608 0.00 3.81
ATOM 268 O STP 10 -2.806 -16.644 5.884 0.00 3.82
ATOM 269 O STP 10 -1.682 -16.022 4.590 0.00 3.66
ATOM 270 O STP 10 -1.648 -15.823 4.692 0.00 3.85
ATOM 271 C STP 10 -5.623 -13.895 2.816 0.00 3.42
ATOM 272 C STP 10 -7.247 -14.004 3.331 0.00 3.65
ATOM 273 C STP 10 -8.747 -13.072 4.181 0.00 3.82
ATOM 274 C STP 10 -3.506 -14.247 3.643 0.00 3.79
ATOM 275 O STP 10 -3.650 -14.469 3.805 0.00 3.84
ATOM 276 O STP 10 -5.817 -14.938 3.693 0.00 3.87
ATOM 277 C STP 10 -2.262 -14.253 4.649 0.00 4.35
ATOM 278 O STP 10 -10.162 -12.809 7.673 0.00 4.49
ATOM 279 O STP 10 -8.823 -12.829 5.969 0.00 3.78
ATOM 280 C STP 10 -8.681 -12.900 4.221 0.00 3.68
ATOM 281 O STP 10 -1.409 -15.542 5.914 0.00 4.33
ATOM 282 O STP 10 -1.417 -15.715 4.699 0.00 3.91
ATOM 283 O STP 10 -1.682 -15.399 5.074 0.00 4.31
ATOM 284 C STP 10 -1.560 -13.587 5.226 0.00 4.51
ATOM 285 C STP 10 -1.567 -13.472 5.345 0.00 4.45
ATOM 286 O STP 10 -1.180 -15.075 6.105 0.00 4.34
ATOM 287 O STP 10 -1.076 -15.289 7.116 0.00 4.14
ATOM 288 O STP 10 -1.505 -13.532 5.394 0.00 4.46
ATOM 289 O STP 10 -0.289 -13.357 5.212 0.00 3.55
ATOM 290 C STP 10 -0.289 -13.067 3.400 0.00 3.46
ATOM 291 O STP 10 -1.253 -14.770 5.826 0.00 4.37
ATOM 292 C STP 10 -1.525 -13.665 5.202 0.00 4.54
ATOM 293 O STP 10 -1.488 -13.667 5.270 0.00 4.52
ATOM 294 C STP 10 -1.739 -14.231 4.832 0.00 4.53
ATOM 295 C STP 10 -1.647 -14.742 4.977 0.00 4.44
ATOM 296 C STP 10 -1.682 -14.732 5.030 0.00 4.49
ATOM 297 C STP 10 -1.616 -13.199 5.185 0.00 4.27
ATOM 298 C STP 10 -1.612 -13.209 5.227 0.00 4.28
ATOM 299 C STP 10 -1.726 -13.041 5.798 0.00 4.17
ATOM 300 O STP 11 10.769 4.600 17.144 0.00 4.66
ATOM 301 O STP 11 8.918 7.040 15.105 0.00 3.53
ATOM 302 O STP 11 8.811 6.910 15.467 0.00 3.75
ATOM 303 O STP 11 8.654 7.049 15.351 0.00 3.57
ATOM 304 O STP 11 7.009 4.684 15.839 0.00 4.13
ATOM 305 O STP 11 10.267 4.709 16.884 0.00 4.61
ATOM 306 O STP 11 9.090 4.045 16.233 0.00 4.02
ATOM 307 O STP 11 8.866 5.705 16.024 0.00 4.41
ATOM 308 O STP 11 8.485 4.984 16.506 0.00 4.67
ATOM 309 O STP 11 7.933 4.703 15.769 0.00 4.23
ATOM 310 O STP 11 8.124 4.913 16.122 0.00 4.48
ATOM 311 O STP 11 5.406 4.327 17.670 0.00 4.50
ATOM 312 O STP 11 6.841 4.575 15.663 0.00 4.04
ATOM 313 C STP 11 6.255 4.603 14.860 0.00 3.42
ATOM 314 C STP 11 5.811 4.553 15.542 0.00 3.60
ATOM 315 O STP 11 6.320 4.537 16.081 0.00 4.07
ATOM 316 O STP 11 5.988 4.465 16.323 0.00 4.09
ATOM 317 O STP 11 6.008 4.524 16.167 0.00 4.03
ATOM 318 O STP 11 7.257 4.342 15.204 0.00 3.86
ATOM 319 O STP 11 4.688 3.338 16.867 0.00 3.82
ATOM 320 O STP 11 4.288 3.032 16.894 0.00 3.79
ATOM 321 O STP 11 2.992 2.180 16.473 0.00 3.71
ATOM 322 O STP 11 2.016 2.191 16.513 0.00 3.71
ATOM 323 O STP 11 2.230 2.170 17.329 0.00 4.23
ATOM 324 O STP 11 2.219 2.587 18.277 0.00 4.70
ATOM 325 O STP 12 20.762 -15.016 15.628 0.00 4.47
ATOM 326 O STP 12 20.093 -13.782 15.160 0.00 3.81
ATOM 327 O STP 12 21.482 -16.110 15.016 0.00 4.50
ATOM 328 O STP 12 21.091 -14.702 15.246 0.00 4.03
ATOM 329 C STP 12 18.817 -14.364 15.540 0.00 4.62
ATOM 330 C STP 12 15.741 -10.998 17.957 0.00 4.63
ATOM 331 O STP 12 20.585 -16.489 14.223 0.00 4.09
ATOM 332 C STP 12 15.015 -10.071 17.451 0.00 4.26
ATOM 333 C STP 12 14.777 -10.089 16.406 0.00 3.47
ATOM 334 C STP 12 14.855 -10.051 17.251 0.00 4.06
ATOM 335 O STP 12 13.277 -9.665 17.514 0.00 3.56
ATOM 336 C STP 12 14.805 -10.108 17.922 0.00 4.49
ATOM 337 O STP 12 18.495 -14.244 14.923 0.00 4.22
ATOM 338 O STP 12 18.480 -14.689 14.307 0.00 3.84
ATOM 339 C STP 12 18.270 -13.858 15.512 0.00 4.47
ATOM 340 C STP 12 15.741 -10.998 17.957 0.00 4.63
ATOM 341 C STP 12 15.760 -10.982 17.951 0.00 4.60
ATOM 342 C STP 12 16.014 -10.748 17.869 0.00 4.26
ATOM 343 O STP 12 17.979 -13.868 13.441 0.00 3.43
ATOM 344 O STP 12 18.105 -13.657 15.491 0.00 4.41
ATOM 345 O STP 12 17.165 -13.262 16.453 0.00 4.67
ATOM 346 C STP 12 16.936 -12.523 16.560 0.00 4.44
ATOM 347 O STP 13 2.506 -11.531 -14.753 0.00 3.67
ATOM 348 O STP 13 3.068 -10.223 -15.746 0.00 4.35
ATOM 349 O STP 13 2.399 -9.985 -15.545 0.00 4.02
ATOM 350 O STP 13 2.404 -9.971 -15.570 0.00 4.02
ATOM 351 C STP 13 5.125 -10.220 -14.880 0.00 4.59
ATOM 352 O STP 13 6.885 -10.576 -13.808 0.00 4.29
ATOM 353 C STP 13 5.976 -10.559 -14.490 0.00 4.50
ATOM 354 O STP 13 6.965 -10.686 -13.636 0.00 4.15
ATOM 355 C STP 13 6.745 -10.296 -13.292 0.00 4.06
ATOM 356 C STP 13 6.779 -10.238 -13.247 0.00 4.00
ATOM 357 O STP 13 6.903 -10.566 -13.771 0.00 4.28
ATOM 358 O STP 13 7.436 -10.329 -13.922 0.00 4.04
ATOM 359 C STP 13 5.178 -9.990 -14.394 0.00 4.28
ATOM 360 C STP 13 6.257 -9.980 -12.969 0.00 3.90
ATOM 361 C STP 13 5.645 -10.172 -13.886 0.00 4.19
ATOM 362 C STP 13 5.308 -10.126 -14.302 0.00 4.32
ATOM 363 C STP 13 6.375 -9.340 -12.443 0.00 3.44
ATOM 364 O STP 13 9.881 -9.702 -14.137 0.00 3.47
ATOM 365 C STP 13 8.914 -9.764 -16.244 0.00 4.57
ATOM 366 C STP 13 9.059 -9.645 -15.171 0.00 4.05
ATOM 367 O STP 13 12.065 -10.289 -14.422 0.00 3.41
ATOM 368 O STP 13 5.610 -9.461 -16.514 0.00 4.49
ATOM 369 O STP 13 5.607 -9.484 -16.523 0.00 4.51
ATOM 370 O STP 13 4.200 -8.861 -15.470 0.00 3.55
ATOM 371 C STP 14 -3.012 -8.100 -8.760 0.00 3.99
ATOM 372 C STP 14 -3.458 -8.552 -8.865 0.00 4.13
ATOM 373 C STP 14 -2.959 -8.581 -10.924 0.00 3.60
ATOM 374 C STP 14 -3.348 -12.034 -7.768 0.00 3.58
ATOM 375 C STP 14 -4.265 -11.238 -7.349 0.00 3.85
ATOM 376 C STP 14 -3.688 -6.964 -9.269 0.00 3.51
ATOM 377 C STP 14 -2.701 -7.221 -10.008 0.00 3.68
ATOM 378 C STP 14 -5.618 -8.473 -9.251 0.00 4.02
ATOM 379 C STP 14 -3.297 -7.983 -9.300 0.00 4.15
ATOM 380 C STP 14 -3.480 -8.204 -9.300 0.00 4.19
ATOM 381 C STP 14 -2.711 -7.550 -9.906 0.00 3.88
ATOM 382 C STP 14 -3.130 -8.353 -10.547 0.00 3.78
ATOM 383 C STP 14 -6.416 -7.590 -9.212 0.00 3.65
ATOM 384 C STP 14 -6.562 -8.616 -9.387 0.00 4.21
ATOM 385 C STP 14 -3.584 -8.558 -11.489 0.00 3.41
ATOM 386 C STP 14 -2.190 -7.904 -8.566 0.00 3.57
ATOM 387 C STP 14 -2.781 -7.847 -8.009 0.00 3.57
ATOM 388 C STP 14 -4.480 -10.505 -7.436 0.00 3.94
ATOM 389 C STP 14 -4.026 -9.106 -8.251 0.00 4.00
ATOM 390 C STP 14 -4.477 -9.071 -8.355 0.00 3.93
ATOM 391 C STP 14 -6.605 -8.625 -9.403 0.00 4.22
ATOM 392 C STP 14 -7.298 -9.850 -11.196 0.00 3.43
ATOM 393 C STP 14 -6.455 -7.572 -9.223 0.00 3.65
ATOM 394 C STP 14 -6.421 -7.573 -9.212 0.00 3.65
ATOM 395 C STP 14 -6.417 -7.568 -9.212 0.00 3.64
ATOM 396 O STP 14 -1.367 -6.997 -10.176 0.00 3.51
ATOM 397 C STP 14 -1.239 -6.770 -10.255 0.00 3.42
ATOM 398 C STP 14 -4.616 -11.435 -7.345 0.00 3.83
ATOM 399 C STP 14 -4.811 -11.636 -7.371 0.00 3.80
ATOM 400 C STP 14 -4.913 -11.381 -7.364 0.00 3.83
ATOM 401 C STP 14 -6.933 -9.877 -8.296 0.00 4.23
ATOM 402 C STP 14 -7.173 -9.977 -7.342 0.00 3.67
ATOM 403 C STP 14 -9.158 -7.838 -9.913 0.00 4.26
ATOM 404 C STP 14 -6.960 -7.202 -9.484 0.00 3.47
ATOM 405 C STP 14 -6.846 -7.861 -9.393 0.00 3.82
ATOM 406 C STP 14 -7.673 -8.310 -9.533 0.00 4.10
ATOM 407 C STP 14 -6.670 -8.554 -9.417 0.00 4.18
ATOM 408 O STP 15 21.605 9.274 6.445 0.00 3.95
ATOM 409 O STP 15 23.052 4.027 8.218 0.00 3.68
ATOM 410 O STP 15 20.037 10.202 7.733 0.00 4.60
ATOM 411 O STP 15 22.942 3.882 8.664 0.00 3.49
ATOM 412 O STP 15 22.985 4.910 9.082 0.00 3.75
ATOM 413 O STP 15 22.778 4.706 8.980 0.00 3.57
ATOM 414 O STP 15 22.932 4.338 8.689 0.00 3.66
ATOM 415 O STP 15 22.819 4.391 8.749 0.00 3.58
ATOM 416 O STP 15 22.943 3.580 7.482 0.00 3.63
ATOM 417 O STP 15 22.800 7.841 5.222 0.00 3.89
ATOM 418 C STP 15 23.308 3.741 7.149 0.00 3.81
ATOM 419 O STP 15 23.140 5.515 5.119 0.00 3.59
ATOM 420 O STP 15 22.972 4.082 6.110 0.00 3.44
ATOM 421 O STP 15 23.254 3.825 6.901 0.00 3.72
ATOM 422 O STP 15 23.595 4.080 7.336 0.00 3.93
ATOM 423 O STP 15 24.143 3.706 7.296 0.00 3.56
ATOM 424 O STP 15 23.426 3.868 7.200 0.00 3.86
ATOM 425 C STP 16 20.079 -17.759 -0.802 0.00 3.67
ATOM 426 O STP 16 21.058 -19.186 -2.154 0.00 3.88
ATOM 427 O STP 16 22.470 -19.926 -1.235 0.00 4.53
ATOM 428 O STP 16 22.448 -20.166 -0.692 0.00 4.42
ATOM 429 C STP 16 21.929 -20.012 -0.119 0.00 4.06
ATOM 430 O STP 16 21.994 -20.327 0.005 0.00 4.04
ATOM 431 C STP 16 22.152 -19.454 -1.681 0.00 4.50
ATOM 432 O STP 16 22.110 -19.403 -1.774 0.00 4.50
ATOM 433 C STP 16 20.135 -17.782 -0.862 0.00 3.68
ATOM 434 C STP 16 20.333 -17.868 -1.159 0.00 3.71
ATOM 435 O STP 16 22.730 -19.052 -1.278 0.00 3.92
ATOM 436 C STP 16 21.017 -18.682 -1.343 0.00 4.01
ATOM 437 C STP 16 21.042 -18.693 -1.380 0.00 4.03
ATOM 438 C STP 16 20.540 -18.564 -0.766 0.00 3.77
ATOM 439 C STP 16 21.084 -19.267 -0.227 0.00 3.70
ATOM 440 C STP 16 20.059 -17.765 -0.768 0.00 3.67
ATOM 441 C STP 16 20.019 -17.679 -0.714 0.00 3.63
ATOM 442 C STP 17 19.731 -9.845 -19.131 0.00 4.43
ATOM 443 O STP 17 19.569 -9.317 -17.533 0.00 3.79
ATOM 444 C STP 17 19.614 -8.814 -18.207 0.00 3.99
ATOM 445 C STP 17 20.232 -9.555 -18.715 0.00 4.37
ATOM 446 O STP 17 19.894 -9.360 -18.454 0.00 4.30
ATOM 447 O STP 17 19.659 -8.864 -18.207 0.00 4.03
ATOM 448 C STP 17 22.012 -10.240 -17.683 0.00 3.97
ATOM 449 O STP 17 19.763 -9.200 -17.763 0.00 4.01
ATOM 450 O STP 17 19.665 -8.895 -18.122 0.00 4.01
ATOM 451 O STP 17 19.761 -9.178 -17.610 0.00 3.96
ATOM 452 O STP 17 19.722 -9.037 -17.573 0.00 3.88
ATOM 453 O STP 17 20.063 -9.001 -15.994 0.00 3.53
ATOM 454 C STP 17 21.170 -9.679 -16.504 0.00 3.47
ATOM 455 O STP 17 20.051 -9.115 -16.218 0.00 3.59
ATOM 456 O STP 17 20.074 -9.041 -16.005 0.00 3.55
ATOM 457 C STP 17 19.181 -8.215 -18.208 0.00 3.57
ATOM 458 O STP 18 23.996 -17.991 11.091 0.00 4.35
ATOM 459 C STP 18 24.960 -14.038 8.738 0.00 3.95
ATOM 460 O STP 18 22.931 -16.813 10.494 0.00 3.98
ATOM 461 O STP 18 23.730 -14.416 9.050 0.00 3.79
ATOM 462 O STP 18 23.534 -14.640 9.195 0.00 3.74
ATOM 463 O STP 18 23.541 -14.438 9.194 0.00 3.71
ATOM 464 O STP 18 23.319 -13.996 9.166 0.00 3.47
ATOM 465 O STP 18 23.506 -14.658 9.215 0.00 3.73
ATOM 466 O STP 18 22.772 -16.806 10.680 0.00 3.95
ATOM 467 O STP 18 23.478 -14.756 9.266 0.00 3.71
ATOM 468 O STP 18 22.867 -16.689 10.427 0.00 3.96
ATOM 469 O STP 18 22.668 -16.487 10.105 0.00 3.79
ATOM 470 O STP 18 22.623 -16.471 10.089 0.00 3.76
ATOM 471 O STP 18 22.761 -16.808 10.687 0.00 3.94
ATOM 472 O STP 18 24.040 -13.911 7.306 0.00 3.54
ATOM 473 C STP 18 24.558 -13.610 8.244 0.00 4.08
ATOM 474 O STP 18 24.402 -13.618 8.240 0.00 4.06
ATOM 475 O STP 18 23.982 -13.022 8.288 0.00 3.77
ATOM 476 C STP 18 24.023 -12.020 8.383 0.00 3.50
ATOM 477 O STP 18 22.709 -16.865 10.854 0.00 3.94
ATOM 478 O STP 18 22.701 -16.860 10.841 0.00 3.93
ATOM 479 O STP 19 25.040 9.651 -11.168 0.00 3.75
ATOM 480 O STP 19 25.268 9.534 -10.955 0.00 3.50
ATOM 481 O STP 19 23.290 7.625 -10.006 0.00 3.65
ATOM 482 O STP 19 21.998 7.158 -8.997 0.00 3.42
ATOM 483 O STP 19 21.767 7.080 -9.018 0.00 3.44
ATOM 484 O STP 19 24.354 9.432 -11.111 0.00 3.89
ATOM 485 O STP 19 24.924 10.086 -10.852 0.00 3.50
ATOM 486 O STP 19 25.153 7.836 -11.282 0.00 4.23
ATOM 487 O STP 19 24.124 8.241 -11.073 0.00 4.17
ATOM 488 O STP 19 23.599 7.744 -10.504 0.00 3.89
ATOM 489 O STP 19 25.034 7.815 -11.334 0.00 4.30
ATOM 490 O STP 19 24.595 7.493 -10.910 0.00 4.00
ATOM 491 O STP 19 24.583 8.688 -11.745 0.00 4.51
ATOM 492 O STP 19 24.433 8.715 -11.668 0.00 4.47
ATOM 493 O STP 19 24.019 8.832 -11.950 0.00 4.30
ATOM 494 O STP 19 22.801 8.729 -12.139 0.00 3.77
ATOM 495 O STP 19 22.207 7.260 -10.194 0.00 3.50
ATOM 496 C STP 19 24.752 8.793 -13.468 0.00 4.56
ATOM 497 O STP 19 26.139 6.551 -11.712 0.00 4.46
ATOM 498 O STP 19 26.177 6.535 -11.779 0.00 4.47
ATOM 499 O STP 19 26.104 6.506 -11.714 0.00 4.41
ATOM 162 O STP 4 17.904 16.846 2.034 0.00 4.00
ATOM 163 C STP 4 13.212 24.010 -0.223 0.00 3.56
ATOM 164 O STP 4 13.590 24.333 -0.124 0.00 3.66
ATOM 165 O STP 4 16.890 22.935 1.418 0.00 4.64
ATOM 166 C STP 4 16.767 18.684 1.078 0.00 4.22
ATOM 167 C STP 4 16.715 18.704 1.057 0.00 4.20
ATOM 168 O STP 4 17.342 17.855 1.830 0.00 4.24
ATOM 169 O STP 4 17.041 17.846 1.980 0.00 4.08
ATOM 170 O STP 4 16.580 19.060 0.747 0.00 4.27
ATOM 171 O STP 4 17.635 17.024 1.403 0.00 3.80
ATOM 172 O STP 4 17.395 17.419 1.401 0.00 3.89
ATOM 173 C STP 4 16.900 18.376 1.091 0.00 4.07
ATOM 174 O STP 4 17.782 16.444 1.256 0.00 3.57
ATOM 175 O STP 4 14.632 22.244 -1.461 0.00 3.60
ATOM 176 O STP 4 14.379 23.675 -0.187 0.00 4.18
ATOM 177 C STP 4 16.642 20.313 0.285 0.00 4.56
ATOM 178 O STP 4 15.401 22.803 0.789 0.00 4.49
ATOM 179 O STP 4 14.950 20.959 -0.498 0.00 4.03
ATOM 180 O STP 4 16.062 19.544 -0.072 0.00 4.25
ATOM 181 O STP 4 16.188 19.842 -0.177 0.00 4.42
ATOM 182 C STP 4 16.044 18.633 0.739 0.00 3.73
ATOM 183 O STP 4 15.502 19.054 -0.011 0.00 3.68
ATOM 184 O STP 5 -3.903 9.091 -8.804 0.00 4.57
ATOM 185 O STP 5 -3.754 8.992 -8.593 0.00 4.51
ATOM 186 O STP 5 -2.044 6.009 -7.092 0.00 3.61
ATOM 187 O STP 5 -2.612 5.104 -6.282 0.00 3.41
ATOM 188 O STP 5 -2.076 5.517 -6.742 0.00 3.61
ATOM 189 O STP 5 -1.785 5.216 -7.035 0.00 3.65
ATOM 190 O STP 5 -3.701 8.983 -8.573 0.00 4.49
ATOM 191 O STP 5 -3.246 8.932 -8.467 0.00 4.30
ATOM 192 O STP 5 -1.423 9.628 -8.928 0.00 3.47
ATOM 193 O STP 5 -2.819 9.025 -8.670 0.00 4.13
ATOM 194 O STP 5 -1.924 8.885 -8.753 0.00 3.78
ATOM 195 O STP 5 -1.997 4.980 -6.859 0.00 3.52
ATOM 196 O STP 5 -1.773 5.141 -7.052 0.00 3.64
ATOM 197 O STP 5 -1.816 5.091 -7.152 0.00 3.55
ATOM 198 O STP 5 -1.491 5.021 -7.121 0.00 3.59
ATOM 199 O STP 5 -1.417 4.986 -7.145 0.00 3.57
ATOM 200 O STP 5 -1.425 4.982 -7.131 0.00 3.57
ATOM 201 O STP 5 -2.908 8.645 -8.261 0.00 4.08
ATOM 202 O STP 5 -1.967 6.532 -7.237 0.00 3.55
ATOM 203 C STP 5 -2.911 8.402 -8.137 0.00 3.98
ATOM 204 O STP 5 -1.038 7.720 -7.892 0.00 3.49
ATOM 205 O STP 5 -1.266 8.004 -8.024 0.00 3.55
ATOM 206 C STP 6 17.284 -3.003 -7.392 0.00 3.79
ATOM 207 C STP 6 17.140 -3.037 -7.495 0.00 3.70
ATOM 208 C STP 6 17.287 -2.942 -7.558 0.00 3.71
ATOM 209 O STP 6 15.862 -3.114 -6.582 0.00 3.49
ATOM 210 O STP 6 18.410 -1.869 -6.831 0.00 3.46
ATOM 211 O STP 6 18.093 -1.568 -4.665 0.00 3.47
ATOM 212 O STP 6 18.176 -2.391 -6.545 0.00 3.68
ATOM 213 O STP 6 18.178 -1.260 -4.556 0.00 3.40
ATOM 214 O STP 6 18.146 -1.324 -4.503 0.00 3.45
ATOM 215 O STP 6 17.446 -3.009 -6.936 0.00 3.90
ATOM 216 O STP 6 17.338 -2.967 -7.164 0.00 3.86
ATOM 217 O STP 6 16.971 -3.071 -6.456 0.00 3.78
ATOM 218 O STP 6 16.372 -3.033 -6.540 0.00 3.63
ATOM 219 O STP 6 16.616 -2.342 -4.591 0.00 3.50
ATOM 220 O STP 6 16.735 -2.388 -4.679 0.00 3.51
ATOM 221 C STP 6 16.003 -2.925 -6.361 0.00 3.50
ATOM 222 C STP 6 15.537 -2.940 -6.326 0.00 3.41
ATOM 223 O STP 7 15.640 11.395 -7.384 0.00 3.87
ATOM 224 O STP 7 14.547 11.507 -5.506 0.00 3.47
ATOM 225 C STP 7 15.133 11.716 -6.441 0.00 3.54
ATOM 226 O STP 7 14.464 10.763 -5.571 0.00 3.51
ATOM 227 O STP 7 14.467 10.370 -5.296 0.00 3.44
ATOM 228 O STP 7 14.848 13.223 -6.639 0.00 3.50
ATOM 229 O STP 7 15.418 12.203 -7.050 0.00 3.68
ATOM 230 O STP 7 15.660 11.576 -7.445 0.00 3.87
ATOM 231 O STP 7 16.047 11.948 -7.515 0.00 3.67
ATOM 232 O STP 7 15.521 11.388 -7.841 0.00 3.75
ATOM 233 O STP 7 15.570 11.317 -8.748 0.00 3.41
ATOM 234 O STP 7 15.604 11.206 -7.376 0.00 3.86
ATOM 235 O STP 7 15.544 11.122 -7.297 0.00 3.82
ATOM 236 O STP 7 15.979 10.444 -7.233 0.00 3.55
ATOM 237 C STP 7 15.792 10.270 -7.031 0.00 3.50
ATOM 238 O STP 8 3.602 29.013 1.016 0.00 3.55
ATOM 239 C STP 8 5.556 23.790 2.238 0.00 3.66
ATOM 240 C STP 8 4.374 24.558 2.469 0.00 3.55
ATOM 241 C STP 8 6.248 22.839 2.662 0.00 3.65
ATOM 242 C STP 8 6.687 23.325 2.417 0.00 3.80
ATOM 243 O STP 8 3.605 28.995 0.988 0.00 3.53
ATOM 244 C STP 8 6.666 23.871 2.160 0.00 3.91
ATOM 245 C STP 8 6.778 23.571 2.298 0.00 3.87
ATOM 246 C STP 8 6.777 25.942 2.510 0.00 3.88
ATOM 247 O STP 8 3.851 24.675 2.332 0.00 3.51
ATOM 248 C STP 8 3.757 24.628 2.235 0.00 3.46
ATOM 249 O STP 8 3.932 27.786 1.618 0.00 3.45
ATOM 250 O STP 8 4.637 26.459 2.777 0.00 3.76
ATOM 251 C STP 8 4.889 27.180 2.881 0.00 4.07
ATOM 252 O STP 8 3.599 29.091 1.545 0.00 3.89
ATOM 253 C STP 8 7.492 23.806 0.509 0.00 3.43
ATOM 254 C STP 8 7.257 23.839 1.162 0.00 3.57
ATOM 255 C STP 8 7.637 23.976 0.562 0.00 3.48
ATOM 256 C STP 8 6.839 23.523 2.245 0.00 3.83
ATOM 257 C STP 8 6.757 23.101 2.378 0.00 3.69
ATOM 258 C STP 8 6.868 27.794 3.414 0.00 4.36
ATOM 259 C STP 8 6.830 26.126 2.605 0.00 3.89
ATOM 260 O STP 9 -7.764 15.242 7.103 0.00 3.96
ATOM 261 C STP 9 -5.783 13.019 6.568 0.00 4.49
ATOM 262 O STP 9 -5.788 12.752 6.449 0.00 4.69
ATOM 263 O STP 9 -7.309 14.474 6.726 0.00 4.12
ATOM 264 O STP 9 -7.432 15.466 6.755 0.00 3.70
ATOM 265 O STP 9 -7.395 15.658 6.560 0.00 3.50
ATOM 266 C STP 9 -4.485 12.252 8.033 0.00 3.97
ATOM 267 C STP 9 -4.567 13.020 7.587 0.00 3.99
ATOM 268 C STP 9 -4.565 12.978 7.571 0.00 4.02
ATOM 269 O STP 9 -4.654 11.597 3.673 0.00 3.94
ATOM 270 O STP 9 -3.791 12.064 4.278 0.00 3.43
ATOM 271 O STP 9 -4.242 12.235 5.610 0.00 3.94
ATOM 272 O STP 9 -3.273 10.191 7.558 0.00 3.44
ATOM 273 C STP 9 -4.073 12.143 8.369 0.00 3.67
ATOM 274 C STP 9 -3.693 10.881 8.123 0.00 3.54
ATOM 275 C STP 9 -3.402 10.565 8.181 0.00 3.46
ATOM 276 O STP 10 16.399 30.997 -2.408 0.00 3.51
ATOM 277 O STP 10 16.378 31.564 -2.092 0.00 3.53
ATOM 278 O STP 10 16.438 31.064 -2.387 0.00 3.53
ATOM 279 O STP 10 17.895 28.085 -5.613 0.00 3.60
ATOM 280 O STP 10 18.864 28.710 -3.265 0.00 4.57
ATOM 281 O STP 10 17.852 28.163 -5.642 0.00 3.57
ATOM 282 O STP 10 17.748 28.256 -3.638 0.00 3.99
ATOM 283 O STP 10 18.340 28.694 -3.618 0.00 4.44
ATOM 284 O STP 10 17.987 28.173 -5.180 0.00 3.72
ATOM 285 O STP 10 18.227 28.380 -4.224 0.00 4.14
ATOM 286 O STP 10 18.119 28.193 -4.507 0.00 3.99
ATOM 287 O STP 10 16.692 30.260 -3.367 0.00 3.43
ATOM 288 O STP 10 17.772 29.567 -4.909 0.00 3.47
ATOM 289 C STP 10 17.710 27.065 -6.133 0.00 3.50
ATOM 290 O STP 10 17.725 26.987 -6.025 0.00 3.51
ATOM 291 O STP 10 17.545 26.715 -6.183 0.00 3.43
ATOM 292 O STP 11 -1.389 -15.808 4.608 0.00 3.81
ATOM 293 O STP 11 -2.806 -16.644 5.884 0.00 3.82
ATOM 294 O STP 11 -1.682 -16.022 4.590 0.00 3.66
ATOM 295 O STP 11 -1.648 -15.823 4.692 0.00 3.85
ATOM 296 C STP 11 -5.623 -13.895 2.816 0.00 3.42
ATOM 297 C STP 11 -7.247 -14.004 3.331 0.00 3.65
ATOM 298 C STP 11 -8.747 -13.072 4.181 0.00 3.82
ATOM 299 C STP 11 -3.506 -14.247 3.643 0.00 3.79
ATOM 300 O STP 11 -3.650 -14.469 3.805 0.00 3.84
ATOM 301 O STP 11 -5.817 -14.938 3.693 0.00 3.87
ATOM 302 C STP 11 -2.262 -14.253 4.649 0.00 4.35
ATOM 303 O STP 11 -10.162 -12.809 7.673 0.00 4.49
ATOM 304 O STP 11 -8.823 -12.829 5.969 0.00 3.78
ATOM 305 C STP 11 -8.681 -12.900 4.221 0.00 3.68
ATOM 306 O STP 11 -1.409 -15.542 5.914 0.00 4.33
ATOM 307 O STP 11 -1.417 -15.715 4.699 0.00 3.91
ATOM 308 O STP 11 -1.682 -15.399 5.074 0.00 4.31
ATOM 309 C STP 11 -1.560 -13.587 5.226 0.00 4.51
ATOM 310 C STP 11 -1.567 -13.472 5.345 0.00 4.45
ATOM 311 O STP 11 -1.180 -15.075 6.105 0.00 4.34
ATOM 312 O STP 11 -1.076 -15.289 7.116 0.00 4.14
ATOM 313 O STP 11 -1.505 -13.532 5.394 0.00 4.46
ATOM 314 O STP 11 -0.289 -13.357 5.212 0.00 3.55
ATOM 315 C STP 11 -0.289 -13.067 3.400 0.00 3.46
ATOM 316 O STP 11 -1.253 -14.770 5.826 0.00 4.37
ATOM 317 C STP 11 -1.525 -13.665 5.202 0.00 4.54
ATOM 318 O STP 11 -1.488 -13.667 5.270 0.00 4.52
ATOM 319 C STP 11 -1.739 -14.231 4.832 0.00 4.53
ATOM 320 C STP 11 -1.647 -14.742 4.977 0.00 4.44
ATOM 321 C STP 11 -1.682 -14.732 5.030 0.00 4.49
ATOM 322 C STP 11 -1.616 -13.199 5.185 0.00 4.27
ATOM 323 C STP 11 -1.612 -13.209 5.227 0.00 4.28
ATOM 324 C STP 11 -1.726 -13.041 5.798 0.00 4.17
ATOM 325 O STP 12 10.769 4.600 17.144 0.00 4.66
ATOM 326 O STP 12 8.918 7.040 15.105 0.00 3.53
ATOM 327 O STP 12 8.811 6.910 15.467 0.00 3.75
ATOM 328 O STP 12 8.654 7.049 15.351 0.00 3.57
ATOM 329 O STP 12 7.009 4.684 15.839 0.00 4.13
ATOM 330 O STP 12 10.267 4.709 16.884 0.00 4.61
ATOM 331 O STP 12 9.090 4.045 16.233 0.00 4.02
ATOM 332 O STP 12 8.866 5.705 16.024 0.00 4.41
ATOM 333 O STP 12 8.485 4.984 16.506 0.00 4.67
ATOM 334 O STP 12 7.933 4.703 15.769 0.00 4.23
ATOM 335 O STP 12 8.124 4.913 16.122 0.00 4.48
ATOM 336 O STP 12 5.406 4.327 17.670 0.00 4.50
ATOM 337 O STP 12 6.841 4.575 15.663 0.00 4.04
ATOM 338 C STP 12 6.255 4.603 14.860 0.00 3.42
ATOM 339 C STP 12 5.811 4.553 15.542 0.00 3.60
ATOM 340 O STP 12 6.320 4.537 16.081 0.00 4.07
ATOM 341 O STP 12 5.988 4.465 16.323 0.00 4.09
ATOM 342 O STP 12 6.008 4.524 16.167 0.00 4.03
ATOM 343 O STP 12 7.257 4.342 15.204 0.00 3.86
ATOM 344 O STP 12 4.688 3.338 16.867 0.00 3.82
ATOM 345 O STP 12 4.288 3.032 16.894 0.00 3.79
ATOM 346 O STP 12 2.992 2.180 16.473 0.00 3.71
ATOM 347 O STP 12 2.016 2.191 16.513 0.00 3.71
ATOM 348 O STP 12 2.230 2.170 17.329 0.00 4.23
ATOM 349 O STP 12 2.219 2.587 18.277 0.00 4.70
ATOM 350 O STP 13 2.506 -11.531 -14.753 0.00 3.67
ATOM 351 O STP 13 3.068 -10.223 -15.746 0.00 4.35
ATOM 352 O STP 13 2.399 -9.985 -15.545 0.00 4.02
ATOM 353 O STP 13 2.404 -9.971 -15.570 0.00 4.02
ATOM 354 C STP 13 5.125 -10.220 -14.880 0.00 4.59
ATOM 355 O STP 13 6.885 -10.576 -13.808 0.00 4.29
ATOM 356 C STP 13 5.976 -10.559 -14.490 0.00 4.50
ATOM 357 O STP 13 6.965 -10.686 -13.636 0.00 4.15
ATOM 358 C STP 13 6.745 -10.296 -13.292 0.00 4.06
ATOM 359 C STP 13 6.779 -10.238 -13.247 0.00 4.00
ATOM 360 O STP 13 6.903 -10.566 -13.771 0.00 4.28
ATOM 361 O STP 13 7.436 -10.329 -13.922 0.00 4.04
ATOM 362 C STP 13 5.178 -9.990 -14.394 0.00 4.28
ATOM 363 C STP 13 6.257 -9.980 -12.969 0.00 3.90
ATOM 364 C STP 13 5.645 -10.172 -13.886 0.00 4.19
ATOM 365 C STP 13 5.308 -10.126 -14.302 0.00 4.32
ATOM 366 C STP 13 6.375 -9.340 -12.443 0.00 3.44
ATOM 367 C STP 13 8.583 -7.677 -16.792 0.00 3.57
ATOM 368 O STP 13 9.881 -9.702 -14.137 0.00 3.47
ATOM 369 C STP 13 8.914 -9.764 -16.244 0.00 4.57
ATOM 370 C STP 13 9.059 -9.645 -15.171 0.00 4.05
ATOM 371 O STP 13 12.065 -10.289 -14.422 0.00 3.41
ATOM 372 O STP 13 5.610 -9.461 -16.514 0.00 4.49
ATOM 373 O STP 13 5.607 -9.484 -16.523 0.00 4.51
ATOM 374 O STP 13 4.200 -8.861 -15.470 0.00 3.55
ATOM 375 O STP 14 20.762 -15.016 15.628 0.00 4.47
ATOM 376 O STP 14 20.093 -13.782 15.160 0.00 3.81
ATOM 377 O STP 14 21.482 -16.110 15.016 0.00 4.50
ATOM 378 O STP 14 21.091 -14.702 15.246 0.00 4.03
ATOM 379 C STP 14 18.817 -14.364 15.540 0.00 4.62
ATOM 380 C STP 14 15.023 -10.073 17.441 0.00 4.26
ATOM 381 C STP 14 15.741 -10.998 17.957 0.00 4.63
ATOM 382 O STP 14 20.585 -16.489 14.223 0.00 4.09
ATOM 383 O STP 14 19.415 -15.607 15.364 0.00 4.66
ATOM 384 C STP 14 15.015 -10.071 17.451 0.00 4.26
ATOM 385 C STP 14 14.777 -10.089 16.406 0.00 3.47
ATOM 386 C STP 14 14.855 -10.051 17.251 0.00 4.06
ATOM 387 O STP 14 13.277 -9.665 17.514 0.00 3.56
ATOM 388 C STP 14 14.805 -10.108 17.922 0.00 4.49
ATOM 389 O STP 14 18.495 -14.244 14.923 0.00 4.22
ATOM 390 O STP 14 18.480 -14.689 14.307 0.00 3.84
ATOM 391 C STP 14 18.270 -13.858 15.512 0.00 4.47
ATOM 392 C STP 14 15.741 -10.998 17.957 0.00 4.63
ATOM 393 C STP 14 15.742 -10.997 17.953 0.00 4.62
ATOM 394 C STP 14 15.760 -10.982 17.951 0.00 4.60
ATOM 395 C STP 14 16.138 -10.636 17.830 0.00 4.10
ATOM 396 C STP 14 16.014 -10.748 17.869 0.00 4.26
ATOM 397 O STP 14 17.979 -13.868 13.441 0.00 3.43
ATOM 398 O STP 14 18.105 -13.657 15.491 0.00 4.41
ATOM 399 O STP 14 17.165 -13.262 16.453 0.00 4.67
ATOM 400 O STP 14 15.637 -10.294 15.930 0.00 3.65
ATOM 401 C STP 14 16.936 -12.523 16.560 0.00 4.44
ATOM 402 C STP 14 17.083 -12.356 16.365 0.00 4.23
ATOM 403 C STP 14 16.850 -12.331 16.545 0.00 4.35
ATOM 404 C STP 15 -3.012 -8.100 -8.760 0.00 3.99
ATOM 405 C STP 15 -3.458 -8.552 -8.865 0.00 4.13
ATOM 406 C STP 15 -2.959 -8.581 -10.924 0.00 3.60
ATOM 407 C STP 15 -3.348 -12.034 -7.768 0.00 3.58
ATOM 408 C STP 15 -4.265 -11.238 -7.349 0.00 3.85
ATOM 409 C STP 15 -3.688 -6.964 -9.269 0.00 3.51
ATOM 410 C STP 15 -2.701 -7.221 -10.008 0.00 3.68
ATOM 411 C STP 15 -5.618 -8.473 -9.251 0.00 4.02
ATOM 412 C STP 15 -3.297 -7.983 -9.300 0.00 4.15
ATOM 413 C STP 15 -3.480 -8.204 -9.300 0.00 4.19
ATOM 414 C STP 15 -2.711 -7.550 -9.906 0.00 3.88
ATOM 415 C STP 15 -3.130 -8.353 -10.547 0.00 3.78
ATOM 416 C STP 15 -6.416 -7.590 -9.212 0.00 3.65
ATOM 417 C STP 15 -6.562 -8.616 -9.387 0.00 4.21
ATOM 418 C STP 15 -3.584 -8.558 -11.489 0.00 3.41
ATOM 419 C STP 15 -2.190 -7.904 -8.566 0.00 3.57
ATOM 420 C STP 15 -2.781 -7.847 -8.009 0.00 3.57
ATOM 421 C STP 15 -4.480 -10.505 -7.436 0.00 3.94
ATOM 422 C STP 15 -4.026 -9.106 -8.251 0.00 4.00
ATOM 423 C STP 15 -4.477 -9.071 -8.355 0.00 3.93
ATOM 424 C STP 15 -6.605 -8.625 -9.403 0.00 4.22
ATOM 425 C STP 15 -7.298 -9.850 -11.196 0.00 3.43
ATOM 426 C STP 15 -6.455 -7.572 -9.223 0.00 3.65
ATOM 427 C STP 15 -6.421 -7.573 -9.212 0.00 3.65
ATOM 428 C STP 15 -6.417 -7.568 -9.212 0.00 3.64
ATOM 429 O STP 15 -1.367 -6.997 -10.176 0.00 3.51
ATOM 430 C STP 15 -1.239 -6.770 -10.255 0.00 3.42
ATOM 431 C STP 15 -4.616 -11.435 -7.345 0.00 3.83
ATOM 432 C STP 15 -4.811 -11.636 -7.371 0.00 3.80
ATOM 433 C STP 15 -4.913 -11.381 -7.364 0.00 3.83
ATOM 434 C STP 15 -6.933 -9.877 -8.296 0.00 4.23
ATOM 435 C STP 15 -6.950 -9.879 -8.185 0.00 4.17
ATOM 436 C STP 15 -7.173 -9.977 -7.342 0.00 3.67
ATOM 437 C STP 15 -9.158 -7.838 -9.913 0.00 4.26
ATOM 438 C STP 15 -6.960 -7.202 -9.484 0.00 3.47
ATOM 439 C STP 15 -6.846 -7.861 -9.393 0.00 3.82
ATOM 440 C STP 15 -7.673 -8.310 -9.533 0.00 4.10
ATOM 441 C STP 15 -6.670 -8.554 -9.417 0.00 4.18
ATOM 442 O STP 16 21.605 9.274 6.445 0.00 3.95
ATOM 443 O STP 16 23.052 4.027 8.218 0.00 3.68
ATOM 444 O STP 16 20.037 10.202 7.733 0.00 4.60
ATOM 445 O STP 16 22.942 3.882 8.664 0.00 3.49
ATOM 446 O STP 16 22.985 4.910 9.082 0.00 3.75
ATOM 447 O STP 16 22.778 4.706 8.980 0.00 3.57
ATOM 448 O STP 16 22.932 4.338 8.689 0.00 3.66
ATOM 449 O STP 16 22.819 4.391 8.749 0.00 3.58
ATOM 450 O STP 16 22.943 3.580 7.482 0.00 3.63
ATOM 451 O STP 16 22.800 7.841 5.222 0.00 3.89
ATOM 452 C STP 16 23.308 3.741 7.149 0.00 3.81
ATOM 453 O STP 16 23.140 5.515 5.119 0.00 3.59
ATOM 454 O STP 16 22.972 4.082 6.110 0.00 3.44
ATOM 455 O STP 16 23.254 3.825 6.901 0.00 3.72
ATOM 456 O STP 16 23.595 4.080 7.336 0.00 3.93
ATOM 457 O STP 16 24.143 3.706 7.296 0.00 3.56
ATOM 458 O STP 16 23.426 3.868 7.200 0.00 3.86
ATOM 459 C STP 17 20.079 -17.759 -0.802 0.00 3.67
ATOM 460 O STP 17 21.058 -19.186 -2.154 0.00 3.88
ATOM 461 O STP 17 22.470 -19.926 -1.235 0.00 4.53
ATOM 462 O STP 17 22.448 -20.166 -0.692 0.00 4.42
ATOM 463 C STP 17 21.929 -20.012 -0.119 0.00 4.06
ATOM 464 O STP 17 21.994 -20.327 0.005 0.00 4.04
ATOM 465 C STP 17 22.152 -19.454 -1.681 0.00 4.50
ATOM 466 O STP 17 22.110 -19.403 -1.774 0.00 4.50
ATOM 467 C STP 17 20.135 -17.782 -0.862 0.00 3.68
ATOM 468 C STP 17 20.333 -17.868 -1.159 0.00 3.71
ATOM 469 O STP 17 22.730 -19.052 -1.278 0.00 3.92
ATOM 470 C STP 17 21.017 -18.682 -1.343 0.00 4.01
ATOM 471 C STP 17 21.042 -18.693 -1.380 0.00 4.03
ATOM 472 C STP 17 20.540 -18.564 -0.766 0.00 3.77
ATOM 473 C STP 17 21.084 -19.267 -0.227 0.00 3.70
ATOM 474 C STP 17 20.059 -17.765 -0.768 0.00 3.67
ATOM 475 C STP 17 20.019 -17.679 -0.714 0.00 3.63
ATOM 476 C STP 18 19.731 -9.845 -19.131 0.00 4.43
ATOM 477 O STP 18 19.569 -9.317 -17.533 0.00 3.79
ATOM 478 C STP 18 19.614 -8.814 -18.207 0.00 3.99
ATOM 479 C STP 18 20.232 -9.555 -18.715 0.00 4.37
ATOM 480 O STP 18 19.894 -9.360 -18.454 0.00 4.30
ATOM 481 O STP 18 19.659 -8.864 -18.207 0.00 4.03
ATOM 482 C STP 18 22.012 -10.240 -17.683 0.00 3.97
ATOM 483 O STP 18 19.763 -9.200 -17.763 0.00 4.01
ATOM 484 O STP 18 19.665 -8.895 -18.122 0.00 4.01
ATOM 485 O STP 18 19.761 -9.178 -17.610 0.00 3.96
ATOM 486 O STP 18 19.722 -9.037 -17.573 0.00 3.88
ATOM 487 O STP 18 20.063 -9.001 -15.994 0.00 3.53
ATOM 488 C STP 18 21.170 -9.679 -16.504 0.00 3.47
ATOM 489 O STP 18 20.051 -9.115 -16.218 0.00 3.59
ATOM 490 O STP 18 20.074 -9.041 -16.005 0.00 3.55
ATOM 491 C STP 18 19.181 -8.215 -18.208 0.00 3.57
ATOM 492 O STP 19 23.996 -17.991 11.091 0.00 4.35
ATOM 493 C STP 19 24.960 -14.038 8.738 0.00 3.95
ATOM 494 O STP 19 22.931 -16.813 10.494 0.00 3.98
ATOM 495 O STP 19 23.730 -14.416 9.050 0.00 3.79
ATOM 496 O STP 19 23.534 -14.640 9.195 0.00 3.74
ATOM 497 O STP 19 23.541 -14.438 9.194 0.00 3.71
ATOM 498 O STP 19 23.319 -13.996 9.166 0.00 3.47
ATOM 499 O STP 19 23.506 -14.658 9.215 0.00 3.73
ATOM 500 O STP 19 22.772 -16.806 10.680 0.00 3.95
ATOM 501 O STP 19 23.478 -14.756 9.266 0.00 3.71
ATOM 502 O STP 19 22.867 -16.689 10.427 0.00 3.96
ATOM 503 O STP 19 22.668 -16.487 10.105 0.00 3.79
ATOM 504 O STP 19 22.623 -16.471 10.089 0.00 3.76
ATOM 505 O STP 19 22.761 -16.808 10.687 0.00 3.94
ATOM 506 O STP 19 24.040 -13.911 7.306 0.00 3.54
ATOM 507 C STP 19 24.558 -13.610 8.244 0.00 4.08
ATOM 508 O STP 19 24.402 -13.618 8.240 0.00 4.06
ATOM 509 O STP 19 23.982 -13.022 8.288 0.00 3.77
ATOM 510 C STP 19 24.023 -12.020 8.383 0.00 3.50
ATOM 511 O STP 19 22.709 -16.865 10.854 0.00 3.94
ATOM 512 O STP 19 22.701 -16.860 10.841 0.00 3.93
ATOM 513 O STP 20 25.040 9.651 -11.168 0.00 3.75
ATOM 514 O STP 20 25.268 9.534 -10.955 0.00 3.50
ATOM 515 O STP 20 23.290 7.625 -10.006 0.00 3.65
ATOM 516 O STP 20 21.998 7.158 -8.997 0.00 3.42
ATOM 517 O STP 20 21.767 7.080 -9.018 0.00 3.44
ATOM 518 O STP 20 24.354 9.432 -11.111 0.00 3.89
ATOM 519 O STP 20 24.924 10.086 -10.852 0.00 3.50
ATOM 520 O STP 20 25.153 7.836 -11.282 0.00 4.23
ATOM 521 O STP 20 24.124 8.241 -11.073 0.00 4.17
ATOM 522 O STP 20 23.599 7.744 -10.504 0.00 3.89
ATOM 523 O STP 20 25.034 7.815 -11.334 0.00 4.30
ATOM 524 O STP 20 24.595 7.493 -10.910 0.00 4.00
ATOM 525 O STP 20 24.583 8.688 -11.745 0.00 4.51
ATOM 526 O STP 20 24.433 8.715 -11.668 0.00 4.47
ATOM 527 O STP 20 24.019 8.832 -11.950 0.00 4.30
ATOM 528 O STP 20 22.801 8.729 -12.139 0.00 3.77
ATOM 529 O STP 20 22.207 7.260 -10.194 0.00 3.50
ATOM 530 C STP 20 24.752 8.793 -13.468 0.00 4.56
ATOM 531 O STP 20 26.139 6.551 -11.712 0.00 4.46
ATOM 532 O STP 20 26.177 6.535 -11.779 0.00 4.47
ATOM 533 O STP 20 26.104 6.506 -11.714 0.00 4.41
TER
END

73
tests/reference_output/1ATP_out/pockets/pocket10_atm.pdb
View File

@@ -3,50 +3,35 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 10:
HEADER 0 - Pocket Score : 0.0281
HEADER 1 - Drug Score : 0.0043
HEADER 2 - Number of alpha spheres : 33
HEADER 3 - Mean alpha-sphere radius : 4.0876
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5931
HEADER 5 - Mean B-factor of pocket residues : 0.3702
HEADER 6 - Hydrophobicity Score : 15.7273
HEADER 0 - Pocket Score : 0.0334
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of alpha spheres : 16
HEADER 3 - Mean alpha-sphere radius : 3.7458
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5051
HEADER 5 - Mean B-factor of pocket residues : 0.4085
HEADER 6 - Hydrophobicity Score : -5.1429
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.1818
HEADER 9 - Pocket volume (Monte Carlo) : 414.3080
HEADER 10 - Pocket volume (convex hull) : 57.7753
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 14.7500
HEADER 13 - Number of apolar alpha sphere : 16
HEADER 14 - Proportion of apolar alpha sphere : 0.4848
ATOM 2349 CA THR E 300 -2.136 -16.523 0.940 0.00 0.00 C 0
ATOM 2348 N THR E 300 -1.897 -17.858 1.436 0.00 0.00 N 0
ATOM 2353 OG1 THR E 300 0.238 -16.029 1.169 0.00 0.00 O 0
ATOM 2346 OG1 THR E 299 -0.824 -19.572 4.432 0.43 5.36 O 0
ATOM 2344 O THR E 299 -3.875 -18.070 2.502 0.36 6.43 O 0
ATOM 2454 OE2 GLU E 311 -5.008 -14.364 8.021 0.28 8.57 O 0
ATOM 2345 CB THR E 299 -2.145 -19.955 4.092 0.00 0.00 C 0
ATOM 2343 C THR E 299 -2.779 -18.525 2.162 0.00 0.00 C 0
ATOM 2444 CG1 VAL E 310 -5.465 -11.342 5.087 0.00 0.00 C 0
ATOM 2359 CB ASP E 301 -6.814 -15.392 -0.021 0.00 0.00 C 0
ATOM 2445 CG2 VAL E 310 -6.233 -10.529 2.840 0.00 0.00 C 0
ATOM 2355 N ASP E 301 -4.279 -15.664 0.214 0.00 0.00 N 0
ATOM 2389 CB ALA E 304 -8.532 -12.091 0.496 0.00 0.00 C 0
ATOM 2433 O LYS E 309 -10.006 -9.496 4.644 0.00 0.00 O 0
ATOM 2397 CD1 ILE E 305 -2.545 -11.291 1.475 0.00 0.00 C 0
ATOM 2450 CB GLU E 311 -6.278 -11.111 9.158 0.00 0.00 C 0
ATOM 2446 N GLU E 311 -6.776 -9.898 7.187 0.00 0.00 N 0
ATOM 2451 CG GLU E 311 -5.748 -12.068 8.049 0.00 0.00 C 0
ATOM 2440 CA VAL E 310 -7.234 -9.583 4.872 0.00 0.00 C 0
ATOM 1067 CD ARG E 144 2.373 -16.320 3.946 0.00 0.00 C 0
ATOM 1070 NH1 ARG E 144 2.427 -17.435 6.611 0.00 0.00 N 0
ATOM 1073 CA PHE E 145 1.537 -10.378 4.578 0.00 0.00 C 0
ATOM 1076 CB PHE E 145 0.971 -9.866 5.938 0.00 0.00 C 0
ATOM 1042 O PRO E 141 2.365 -13.029 7.548 0.65 2.14 O 0
ATOM 1043 CB PRO E 141 2.135 -15.510 9.719 0.00 0.00 C 0
ATOM 1066 CG ARG E 144 2.651 -14.825 3.866 0.00 0.00 C 0
ATOM 1072 N PHE E 145 2.605 -11.335 4.829 0.00 0.00 N 0
ATOM 1064 O ARG E 144 2.912 -11.965 2.698 0.00 0.00 O 0
ATOM 1078 CD1 PHE E 145 -1.292 -8.937 5.214 0.00 0.00 C 0
ATOM 2452 CD GLU E 311 -4.896 -13.238 8.497 0.00 0.00 C 0
HEADER 8 - Amino Acid based volume Score : 4.0000
HEADER 9 - Pocket volume (Monte Carlo) : 184.3875
HEADER 10 - Pocket volume (convex hull) : 4.4609
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 1
HEADER 14 - Proportion of apolar alpha sphere : 0.0625
ATOM 2662 C VAL E 337 13.234 31.795 -3.685 0.00 0.00 C 0
HETATM 2667 N SEP E 338 13.942 31.735 -4.796 0.00 0.00 N 0
ATOM 2653 CB ARG E 336 14.890 29.572 0.417 0.00 0.00 C 0
ATOM 2652 O ARG E 336 14.020 28.429 -2.226 0.67 4.29 O 0
ATOM 2663 O VAL E 337 13.186 32.790 -2.978 0.25 9.64 O 0
HETATM 2674 O1P SEP E 338 18.260 33.001 -4.713 0.00 0.00 O 0
ATOM 511 OE1 GLN E 77 21.116 27.144 -6.918 0.74 4.29 O 0
ATOM 2707 CG LYS E 342 18.487 28.736 -9.104 0.00 0.00 C 0
ATOM 822 CB SER E 114 14.315 27.704 -5.595 0.00 0.00 C 0
ATOM 2710 NZ LYS E 342 20.125 30.313 -7.353 0.64 2.19 N 0
ATOM 494 OD2 ASP E 75 17.923 24.273 -3.807 0.00 0.00 O 0
ATOM 823 OG SER E 114 14.411 29.102 -5.655 0.64 2.14 O 0
HETATM 2669 CB SEP E 338 15.948 32.307 -6.020 0.00 0.00 C 0
ATOM 509 CG GLN E 77 20.051 25.351 -8.083 0.00 0.00 C 0
ATOM 821 O SER E 114 14.639 24.948 -6.617 0.00 0.00 O 0
TER
END

75
tests/reference_output/1ATP_out/pockets/pocket10_vert.pqr
View File

@@ -4,52 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 10:
HEADER 0 - Pocket Score : 0.0281
HEADER 1 - Drug Score : 0.0043
HEADER 2 - Number of V. Vertices : 33
HEADER 3 - Mean alpha-sphere radius : 4.0876
HEADER 4 - Mean alpha-sphere SA : 0.5931
HEADER 5 - Mean B-factor : 0.3702
HEADER 6 - Hydrophobicity Score : 15.7273
HEADER 0 - Pocket Score : 0.0334
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of V. Vertices : 16
HEADER 3 - Mean alpha-sphere radius : 3.7458
HEADER 4 - Mean alpha-sphere SA : 0.5051
HEADER 5 - Mean B-factor : 0.4085
HEADER 6 - Hydrophobicity Score : -5.1429
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.1818
HEADER 9 - Real volume (approximation) : 414.3080
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 14.7500
HEADER 12 - Number of apolar alpha sphere : 16
HEADER 13 - Proportion of apolar alpha sphere : 0.4848
ATOM 1 O STP 10 -1.389 -15.808 4.608 0.00 3.81
ATOM 2 O STP 10 -2.806 -16.644 5.884 0.00 3.82
ATOM 3 O STP 10 -1.682 -16.022 4.590 0.00 3.66
ATOM 4 O STP 10 -1.648 -15.823 4.692 0.00 3.85
ATOM 5 C STP 10 -5.623 -13.895 2.816 0.00 3.42
ATOM 6 C STP 10 -7.247 -14.004 3.331 0.00 3.65
ATOM 7 C STP 10 -8.747 -13.072 4.181 0.00 3.82
ATOM 8 C STP 10 -3.506 -14.247 3.643 0.00 3.79
ATOM 9 O STP 10 -3.650 -14.469 3.805 0.00 3.84
ATOM 10 O STP 10 -5.817 -14.938 3.693 0.00 3.87
ATOM 11 C STP 10 -2.262 -14.253 4.649 0.00 4.35
ATOM 12 O STP 10 -10.162 -12.809 7.673 0.00 4.49
ATOM 13 O STP 10 -8.823 -12.829 5.969 0.00 3.78
ATOM 14 C STP 10 -8.681 -12.900 4.221 0.00 3.68
ATOM 15 O STP 10 -1.409 -15.542 5.914 0.00 4.33
ATOM 16 O STP 10 -1.417 -15.715 4.699 0.00 3.91
ATOM 17 O STP 10 -1.682 -15.399 5.074 0.00 4.31
ATOM 18 C STP 10 -1.560 -13.587 5.226 0.00 4.51
ATOM 19 C STP 10 -1.567 -13.472 5.345 0.00 4.45
ATOM 20 O STP 10 -1.180 -15.075 6.105 0.00 4.34
ATOM 21 O STP 10 -1.076 -15.289 7.116 0.00 4.14
ATOM 22 O STP 10 -1.505 -13.532 5.394 0.00 4.46
ATOM 23 O STP 10 -0.289 -13.357 5.212 0.00 3.55
ATOM 24 C STP 10 -0.289 -13.067 3.400 0.00 3.46
ATOM 25 O STP 10 -1.253 -14.770 5.826 0.00 4.37
ATOM 26 C STP 10 -1.525 -13.665 5.202 0.00 4.54
ATOM 27 O STP 10 -1.488 -13.667 5.270 0.00 4.52
ATOM 28 C STP 10 -1.739 -14.231 4.832 0.00 4.53
ATOM 29 C STP 10 -1.647 -14.742 4.977 0.00 4.44
ATOM 30 C STP 10 -1.682 -14.732 5.030 0.00 4.49
ATOM 31 C STP 10 -1.616 -13.199 5.185 0.00 4.27
ATOM 32 C STP 10 -1.612 -13.209 5.227 0.00 4.28
ATOM 33 C STP 10 -1.726 -13.041 5.798 0.00 4.17
HEADER 8 - Volume Score : 4.0000
HEADER 9 - Real volume (approximation) : 184.3875
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 1
HEADER 13 - Proportion of apolar alpha sphere : 0.0625
ATOM 1 O STP 10 16.399 30.997 -2.408 0.00 3.51
ATOM 2 O STP 10 16.378 31.564 -2.092 0.00 3.53
ATOM 3 O STP 10 16.438 31.064 -2.387 0.00 3.53
ATOM 4 O STP 10 17.895 28.085 -5.613 0.00 3.60
ATOM 5 O STP 10 18.864 28.710 -3.265 0.00 4.57
ATOM 6 O STP 10 17.852 28.163 -5.642 0.00 3.57
ATOM 7 O STP 10 17.748 28.256 -3.638 0.00 3.99
ATOM 8 O STP 10 18.340 28.694 -3.618 0.00 4.44
ATOM 9 O STP 10 17.987 28.173 -5.180 0.00 3.72
ATOM 10 O STP 10 18.227 28.380 -4.224 0.00 4.14
ATOM 11 O STP 10 18.119 28.193 -4.507 0.00 3.99
ATOM 12 O STP 10 16.692 30.260 -3.367 0.00 3.43
ATOM 13 O STP 10 17.772 29.567 -4.909 0.00 3.47
ATOM 14 C STP 10 17.710 27.065 -6.133 0.00 3.50
ATOM 15 O STP 10 17.725 26.987 -6.025 0.00 3.51
ATOM 16 O STP 10 17.545 26.715 -6.183 0.00 3.43
TER
END

82
tests/reference_output/1ATP_out/pockets/pocket11_atm.pdb
View File

@@ -3,42 +3,50 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 11:
HEADER 0 - Pocket Score : 0.0233
HEADER 1 - Drug Score : 0.0000
HEADER 2 - Number of alpha spheres : 25
HEADER 3 - Mean alpha-sphere radius : 4.0661
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5694
HEADER 5 - Mean B-factor of pocket residues : 0.2427
HEADER 6 - Hydrophobicity Score : 3.2000
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 4.2000
HEADER 9 - Pocket volume (Monte Carlo) : 409.5482
HEADER 10 - Pocket volume (convex hull) : 21.6391
HEADER 11 - Charge Score : 2
HEADER 12 - Local hydrophobic density Score : 1.0000
HEADER 13 - Number of apolar alpha sphere : 2
HEADER 14 - Proportion of apolar alpha sphere : 0.0800
ATOM 983 CB ARG E 134 10.740 -0.052 17.353 0.00 0.00 C 0
ATOM 947 O SER E 130 10.710 0.913 14.300 0.44 3.21 O 0
ATOM 985 CD ARG E 134 8.529 0.726 18.433 0.00 0.00 C 0
ATOM 2583 OD1 ASP E 328 12.217 8.079 14.409 0.00 0.00 O 0
ATOM 2569 O PHE E 327 8.517 10.413 14.152 0.62 3.21 O 0
ATOM 2561 O ASN E 326 6.724 6.878 12.348 0.72 1.07 O 0
ATOM 2568 C PHE E 327 8.864 9.938 13.094 0.00 0.00 C 0
ATOM 2555 O SER E 325 5.460 8.512 16.006 0.50 7.50 O 0
ATOM 2560 C ASN E 326 6.141 7.798 12.923 0.00 0.00 C 0
ATOM 2559 CA ASN E 326 4.870 7.517 13.722 0.00 0.00 C 0
ATOM 988 NH1 ARG E 134 7.122 0.553 15.909 0.00 0.00 N 0
ATOM 948 CB SER E 130 10.249 3.583 12.410 0.00 0.00 C 0
ATOM 949 OG SER E 130 8.949 3.497 11.843 0.67 1.07 O 0
ATOM 2564 OD1 ASN E 326 2.463 5.189 14.371 0.35 5.36 O 0
ATOM 987 CZ ARG E 134 6.599 0.033 17.017 0.00 0.00 C 0
ATOM 958 CE1 HIS E 131 5.030 1.759 13.404 0.00 0.00 C 0
ATOM 2562 CB ASN E 326 3.999 6.458 13.078 0.00 0.00 C 0
ATOM 989 NH2 ARG E 134 5.422 -0.582 16.939 0.00 0.00 N 0
ATOM 2477 CZ PHE E 314 2.392 -0.719 14.240 0.00 0.00 C 0
ATOM 2493 N LYS E 317 -1.434 2.889 15.336 0.00 0.00 N 0
ATOM 2487 CA PRO E 316 -0.297 1.611 13.669 0.00 0.00 C 0
ATOM 2496 O LYS E 317 -1.019 5.459 16.446 0.00 0.00 O 0
HEADER 0 - Pocket Score : 0.0281
HEADER 1 - Drug Score : 0.0043
HEADER 2 - Number of alpha spheres : 33
HEADER 3 - Mean alpha-sphere radius : 4.0876
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5931
HEADER 5 - Mean B-factor of pocket residues : 0.3702
HEADER 6 - Hydrophobicity Score : 15.7273
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.1818
HEADER 9 - Pocket volume (Monte Carlo) : 425.6106
HEADER 10 - Pocket volume (convex hull) : 57.7753
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 14.7500
HEADER 13 - Number of apolar alpha sphere : 16
HEADER 14 - Proportion of apolar alpha sphere : 0.4848
ATOM 2349 CA THR E 300 -2.136 -16.523 0.940 0.00 0.00 C 0
ATOM 2348 N THR E 300 -1.897 -17.858 1.436 0.00 0.00 N 0
ATOM 2353 OG1 THR E 300 0.238 -16.029 1.169 0.00 0.00 O 0
ATOM 2346 OG1 THR E 299 -0.824 -19.572 4.432 0.43 5.36 O 0
ATOM 2344 O THR E 299 -3.875 -18.070 2.502 0.36 6.43 O 0
ATOM 2454 OE2 GLU E 311 -5.008 -14.364 8.021 0.28 8.57 O 0
ATOM 2345 CB THR E 299 -2.145 -19.955 4.092 0.00 0.00 C 0
ATOM 2343 C THR E 299 -2.779 -18.525 2.162 0.00 0.00 C 0
ATOM 2444 CG1 VAL E 310 -5.465 -11.342 5.087 0.00 0.00 C 0
ATOM 2359 CB ASP E 301 -6.814 -15.392 -0.021 0.00 0.00 C 0
ATOM 2445 CG2 VAL E 310 -6.233 -10.529 2.840 0.00 0.00 C 0
ATOM 2355 N ASP E 301 -4.279 -15.664 0.214 0.00 0.00 N 0
ATOM 2389 CB ALA E 304 -8.532 -12.091 0.496 0.00 0.00 C 0
ATOM 2433 O LYS E 309 -10.006 -9.496 4.644 0.00 0.00 O 0
ATOM 2397 CD1 ILE E 305 -2.545 -11.291 1.475 0.00 0.00 C 0
ATOM 2450 CB GLU E 311 -6.278 -11.111 9.158 0.00 0.00 C 0
ATOM 2446 N GLU E 311 -6.776 -9.898 7.187 0.00 0.00 N 0
ATOM 2451 CG GLU E 311 -5.748 -12.068 8.049 0.00 0.00 C 0
ATOM 2440 CA VAL E 310 -7.234 -9.583 4.872 0.00 0.00 C 0
ATOM 1067 CD ARG E 144 2.373 -16.320 3.946 0.00 0.00 C 0
ATOM 1070 NH1 ARG E 144 2.427 -17.435 6.611 0.00 0.00 N 0
ATOM 1073 CA PHE E 145 1.537 -10.378 4.578 0.00 0.00 C 0
ATOM 1076 CB PHE E 145 0.971 -9.866 5.938 0.00 0.00 C 0
ATOM 1042 O PRO E 141 2.365 -13.029 7.548 0.65 2.14 O 0
ATOM 1043 CB PRO E 141 2.135 -15.510 9.719 0.00 0.00 C 0
ATOM 1066 CG ARG E 144 2.651 -14.825 3.866 0.00 0.00 C 0
ATOM 1072 N PHE E 145 2.605 -11.335 4.829 0.00 0.00 N 0
ATOM 1064 O ARG E 144 2.912 -11.965 2.698 0.00 0.00 O 0
ATOM 1078 CD1 PHE E 145 -1.292 -8.937 5.214 0.00 0.00 C 0
ATOM 2452 CD GLU E 311 -4.896 -13.238 8.497 0.00 0.00 C 0
TER
END

86
tests/reference_output/1ATP_out/pockets/pocket11_vert.pqr
View File

@@ -4,44 +4,52 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 11:
HEADER 0 - Pocket Score : 0.0233
HEADER 1 - Drug Score : 0.0000
HEADER 2 - Number of V. Vertices : 25
HEADER 3 - Mean alpha-sphere radius : 4.0661
HEADER 4 - Mean alpha-sphere SA : 0.5694
HEADER 5 - Mean B-factor : 0.2427
HEADER 6 - Hydrophobicity Score : 3.2000
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.2000
HEADER 9 - Real volume (approximation) : 409.5482
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2
HEADER 13 - Proportion of apolar alpha sphere : 0.0800
ATOM 1 O STP 11 10.769 4.600 17.144 0.00 4.66
ATOM 2 O STP 11 8.918 7.040 15.105 0.00 3.53
ATOM 3 O STP 11 8.811 6.910 15.467 0.00 3.75
ATOM 4 O STP 11 8.654 7.049 15.351 0.00 3.57
ATOM 5 O STP 11 7.009 4.684 15.839 0.00 4.13
ATOM 6 O STP 11 10.267 4.709 16.884 0.00 4.61
ATOM 7 O STP 11 9.090 4.045 16.233 0.00 4.02
ATOM 8 O STP 11 8.866 5.705 16.024 0.00 4.41
ATOM 9 O STP 11 8.485 4.984 16.506 0.00 4.67
ATOM 10 O STP 11 7.933 4.703 15.769 0.00 4.23
ATOM 11 O STP 11 8.124 4.913 16.122 0.00 4.48
ATOM 12 O STP 11 5.406 4.327 17.670 0.00 4.50
ATOM 13 O STP 11 6.841 4.575 15.663 0.00 4.04
ATOM 14 C STP 11 6.255 4.603 14.860 0.00 3.42
ATOM 15 C STP 11 5.811 4.553 15.542 0.00 3.60
ATOM 16 O STP 11 6.320 4.537 16.081 0.00 4.07
ATOM 17 O STP 11 5.988 4.465 16.323 0.00 4.09
ATOM 18 O STP 11 6.008 4.524 16.167 0.00 4.03
ATOM 19 O STP 11 7.257 4.342 15.204 0.00 3.86
ATOM 20 O STP 11 4.688 3.338 16.867 0.00 3.82
ATOM 21 O STP 11 4.288 3.032 16.894 0.00 3.79
ATOM 22 O STP 11 2.992 2.180 16.473 0.00 3.71
ATOM 23 O STP 11 2.016 2.191 16.513 0.00 3.71
ATOM 24 O STP 11 2.230 2.170 17.329 0.00 4.23
ATOM 25 O STP 11 2.219 2.587 18.277 0.00 4.70
HEADER 0 - Pocket Score : 0.0281
HEADER 1 - Drug Score : 0.0043
HEADER 2 - Number of V. Vertices : 33
HEADER 3 - Mean alpha-sphere radius : 4.0876
HEADER 4 - Mean alpha-sphere SA : 0.5931
HEADER 5 - Mean B-factor : 0.3702
HEADER 6 - Hydrophobicity Score : 15.7273
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.1818
HEADER 9 - Real volume (approximation) : 425.6106
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 14.7500
HEADER 12 - Number of apolar alpha sphere : 16
HEADER 13 - Proportion of apolar alpha sphere : 0.4848
ATOM 1 O STP 11 -1.389 -15.808 4.608 0.00 3.81
ATOM 2 O STP 11 -2.806 -16.644 5.884 0.00 3.82
ATOM 3 O STP 11 -1.682 -16.022 4.590 0.00 3.66
ATOM 4 O STP 11 -1.648 -15.823 4.692 0.00 3.85
ATOM 5 C STP 11 -5.623 -13.895 2.816 0.00 3.42
ATOM 6 C STP 11 -7.247 -14.004 3.331 0.00 3.65
ATOM 7 C STP 11 -8.747 -13.072 4.181 0.00 3.82
ATOM 8 C STP 11 -3.506 -14.247 3.643 0.00 3.79
ATOM 9 O STP 11 -3.650 -14.469 3.805 0.00 3.84
ATOM 10 O STP 11 -5.817 -14.938 3.693 0.00 3.87
ATOM 11 C STP 11 -2.262 -14.253 4.649 0.00 4.35
ATOM 12 O STP 11 -10.162 -12.809 7.673 0.00 4.49
ATOM 13 O STP 11 -8.823 -12.829 5.969 0.00 3.78
ATOM 14 C STP 11 -8.681 -12.900 4.221 0.00 3.68
ATOM 15 O STP 11 -1.409 -15.542 5.914 0.00 4.33
ATOM 16 O STP 11 -1.417 -15.715 4.699 0.00 3.91
ATOM 17 O STP 11 -1.682 -15.399 5.074 0.00 4.31
ATOM 18 C STP 11 -1.560 -13.587 5.226 0.00 4.51
ATOM 19 C STP 11 -1.567 -13.472 5.345 0.00 4.45
ATOM 20 O STP 11 -1.180 -15.075 6.105 0.00 4.34
ATOM 21 O STP 11 -1.076 -15.289 7.116 0.00 4.14
ATOM 22 O STP 11 -1.505 -13.532 5.394 0.00 4.46
ATOM 23 O STP 11 -0.289 -13.357 5.212 0.00 3.55
ATOM 24 C STP 11 -0.289 -13.067 3.400 0.00 3.46
ATOM 25 O STP 11 -1.253 -14.770 5.826 0.00 4.37
ATOM 26 C STP 11 -1.525 -13.665 5.202 0.00 4.54
ATOM 27 O STP 11 -1.488 -13.667 5.270 0.00 4.52
ATOM 28 C STP 11 -1.739 -14.231 4.832 0.00 4.53
ATOM 29 C STP 11 -1.647 -14.742 4.977 0.00 4.44
ATOM 30 C STP 11 -1.682 -14.732 5.030 0.00 4.49
ATOM 31 C STP 11 -1.616 -13.199 5.185 0.00 4.27
ATOM 32 C STP 11 -1.612 -13.209 5.227 0.00 4.28
ATOM 33 C STP 11 -1.726 -13.041 5.798 0.00 4.17
TER
END

74
tests/reference_output/1ATP_out/pockets/pocket12_atm.pdb
View File

@@ -3,46 +3,42 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 12:
HEADER 0 - Pocket Score : 0.0169
HEADER 1 - Drug Score : 0.0036
HEADER 2 - Number of alpha spheres : 22
HEADER 3 - Mean alpha-sphere radius : 4.2264
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6821
HEADER 5 - Mean B-factor of pocket residues : 0.2339
HEADER 6 - Hydrophobicity Score : 21.3636
HEADER 0 - Pocket Score : 0.0233
HEADER 1 - Drug Score : 0.0000
HEADER 2 - Number of alpha spheres : 25
HEADER 3 - Mean alpha-sphere radius : 4.0661
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5694
HEADER 5 - Mean B-factor of pocket residues : 0.2427
HEADER 6 - Hydrophobicity Score : 3.2000
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 4.0000
HEADER 9 - Pocket volume (Monte Carlo) : 398.4220
HEADER 10 - Pocket volume (convex hull) : 18.4338
HEADER 8 - Amino Acid based volume Score : 4.2000
HEADER 9 - Pocket volume (Monte Carlo) : 417.3524
HEADER 10 - Pocket volume (convex hull) : 21.6391
HEADER 11 - Charge Score : 2
HEADER 12 - Local hydrophobic density Score : 10.0000
HEADER 13 - Number of apolar alpha sphere : 11
HEADER 14 - Proportion of apolar alpha sphere : 0.5000
ATOM 1819 OH TYR E 235 20.722 -13.511 11.416 0.59 7.50 O 0
ATOM 2786 N THR I 6 24.752 -13.023 15.286 0.00 0.00 N 0
ATOM 2793 N TYR I 7 22.704 -11.012 15.175 0.73 1.09 N 0
ATOM 2783 CB THR I 5 24.155 -13.603 18.177 0.00 0.00 C 0
ATOM 1817 CE2 TYR E 235 19.985 -11.372 12.216 0.00 0.00 C 0
ATOM 2797 CB TYR I 7 20.768 -10.287 16.509 0.00 0.00 C 0
ATOM 2790 CB THR I 6 23.915 -12.886 13.021 0.00 0.00 C 0
ATOM 2791 OG1 THR I 6 24.715 -14.012 12.684 0.46 6.43 O 0
ATOM 2023 CD2 HIS E 260 15.149 -16.519 13.733 0.00 0.00 C 0
ATOM 1008 CD ARG E 137 13.015 -12.390 14.489 0.00 0.00 C 0
ATOM 2803 CZ TYR I 7 17.998 -7.046 17.130 0.00 0.00 C 0
ATOM 2802 CE2 TYR I 7 18.768 -7.509 18.203 0.00 0.00 C 0
ATOM 2800 CD2 TYR I 7 19.671 -8.559 18.021 0.00 0.00 C 0
ATOM 2007 CB PRO E 258 17.978 -16.703 11.072 0.00 0.00 C 0
ATOM 2015 OG SER E 259 18.773 -20.147 14.551 0.00 0.00 O 0
ATOM 2004 CA PRO E 258 18.907 -17.890 10.760 0.00 0.00 C 0
ATOM 1000 C GLY E 136 13.099 -7.215 14.936 0.00 0.00 C 0
ATOM 1001 O GLY E 136 14.004 -7.535 14.180 0.55 1.07 O 0
ATOM 1007 CG ARG E 137 12.064 -11.168 14.522 0.00 0.00 C 0
ATOM 1006 CB ARG E 137 12.547 -9.944 13.745 0.00 0.00 C 0
ATOM 1002 N ARG E 137 11.897 -7.755 14.844 0.00 0.00 N 0
ATOM 993 O ILE E 135 11.277 -6.737 17.844 0.39 8.57 O 0
ATOM 2025 NE2 HIS E 260 14.962 -15.418 12.941 0.93 2.19 N 0
ATOM 2798 CG TYR I 7 19.809 -9.148 16.762 0.00 0.00 C 0
ATOM 2799 CD1 TYR I 7 19.040 -8.667 15.701 0.00 0.00 C 0
ATOM 1802 O ALA E 233 16.247 -11.091 12.418 0.56 5.36 O 0
HEADER 12 - Local hydrophobic density Score : 1.0000
HEADER 13 - Number of apolar alpha sphere : 2
HEADER 14 - Proportion of apolar alpha sphere : 0.0800
ATOM 983 CB ARG E 134 10.740 -0.052 17.353 0.00 0.00 C 0
ATOM 947 O SER E 130 10.710 0.913 14.300 0.44 3.21 O 0
ATOM 985 CD ARG E 134 8.529 0.726 18.433 0.00 0.00 C 0
ATOM 2583 OD1 ASP E 328 12.217 8.079 14.409 0.00 0.00 O 0
ATOM 2569 O PHE E 327 8.517 10.413 14.152 0.62 3.21 O 0
ATOM 2561 O ASN E 326 6.724 6.878 12.348 0.72 1.07 O 0
ATOM 2568 C PHE E 327 8.864 9.938 13.094 0.00 0.00 C 0
ATOM 2555 O SER E 325 5.460 8.512 16.006 0.50 7.50 O 0
ATOM 2560 C ASN E 326 6.141 7.798 12.923 0.00 0.00 C 0
ATOM 2559 CA ASN E 326 4.870 7.517 13.722 0.00 0.00 C 0
ATOM 988 NH1 ARG E 134 7.122 0.553 15.909 0.00 0.00 N 0
ATOM 948 CB SER E 130 10.249 3.583 12.410 0.00 0.00 C 0
ATOM 949 OG SER E 130 8.949 3.497 11.843 0.67 1.07 O 0
ATOM 2564 OD1 ASN E 326 2.463 5.189 14.371 0.35 5.36 O 0
ATOM 987 CZ ARG E 134 6.599 0.033 17.017 0.00 0.00 C 0
ATOM 958 CE1 HIS E 131 5.030 1.759 13.404 0.00 0.00 C 0
ATOM 2562 CB ASN E 326 3.999 6.458 13.078 0.00 0.00 C 0
ATOM 989 NH2 ARG E 134 5.422 -0.582 16.939 0.00 0.00 N 0
ATOM 2477 CZ PHE E 314 2.392 -0.719 14.240 0.00 0.00 C 0
ATOM 2493 N LYS E 317 -1.434 2.889 15.336 0.00 0.00 N 0
ATOM 2487 CA PRO E 316 -0.297 1.611 13.669 0.00 0.00 C 0
ATOM 2496 O LYS E 317 -1.019 5.459 16.446 0.00 0.00 O 0
TER
END

71
tests/reference_output/1ATP_out/pockets/pocket12_vert.pqr
View File

@@ -4,41 +4,44 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 12:
HEADER 0 - Pocket Score : 0.0169
HEADER 1 - Drug Score : 0.0036
HEADER 2 - Number of V. Vertices : 22
HEADER 3 - Mean alpha-sphere radius : 4.2264
HEADER 4 - Mean alpha-sphere SA : 0.6821
HEADER 5 - Mean B-factor : 0.2339
HEADER 6 - Hydrophobicity Score : 21.3636
HEADER 0 - Pocket Score : 0.0233
HEADER 1 - Drug Score : 0.0000
HEADER 2 - Number of V. Vertices : 25
HEADER 3 - Mean alpha-sphere radius : 4.0661
HEADER 4 - Mean alpha-sphere SA : 0.5694
HEADER 5 - Mean B-factor : 0.2427
HEADER 6 - Hydrophobicity Score : 3.2000
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.0000
HEADER 9 - Real volume (approximation) : 398.4220
HEADER 8 - Volume Score : 4.2000
HEADER 9 - Real volume (approximation) : 417.3524
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 10.0000
HEADER 12 - Number of apolar alpha sphere : 11
HEADER 13 - Proportion of apolar alpha sphere : 0.5000
ATOM 1 O STP 12 20.762 -15.016 15.628 0.00 4.47
ATOM 2 O STP 12 20.093 -13.782 15.160 0.00 3.81
ATOM 3 O STP 12 21.482 -16.110 15.016 0.00 4.50
ATOM 4 O STP 12 21.091 -14.702 15.246 0.00 4.03
ATOM 5 C STP 12 18.817 -14.364 15.540 0.00 4.62
ATOM 6 C STP 12 15.741 -10.998 17.957 0.00 4.63
ATOM 7 O STP 12 20.585 -16.489 14.223 0.00 4.09
ATOM 8 C STP 12 15.015 -10.071 17.451 0.00 4.26
ATOM 9 C STP 12 14.777 -10.089 16.406 0.00 3.47
ATOM 10 C STP 12 14.855 -10.051 17.251 0.00 4.06
ATOM 11 O STP 12 13.277 -9.665 17.514 0.00 3.56
ATOM 12 C STP 12 14.805 -10.108 17.922 0.00 4.49
ATOM 13 O STP 12 18.495 -14.244 14.923 0.00 4.22
ATOM 14 O STP 12 18.480 -14.689 14.307 0.00 3.84
ATOM 15 C STP 12 18.270 -13.858 15.512 0.00 4.47
ATOM 16 C STP 12 15.741 -10.998 17.957 0.00 4.63
ATOM 17 C STP 12 15.760 -10.982 17.951 0.00 4.60
ATOM 18 C STP 12 16.014 -10.748 17.869 0.00 4.26
ATOM 19 O STP 12 17.979 -13.868 13.441 0.00 3.43
ATOM 20 O STP 12 18.105 -13.657 15.491 0.00 4.41
ATOM 21 O STP 12 17.165 -13.262 16.453 0.00 4.67
ATOM 22 C STP 12 16.936 -12.523 16.560 0.00 4.44
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2
HEADER 13 - Proportion of apolar alpha sphere : 0.0800
ATOM 1 O STP 12 10.769 4.600 17.144 0.00 4.66
ATOM 2 O STP 12 8.918 7.040 15.105 0.00 3.53
ATOM 3 O STP 12 8.811 6.910 15.467 0.00 3.75
ATOM 4 O STP 12 8.654 7.049 15.351 0.00 3.57
ATOM 5 O STP 12 7.009 4.684 15.839 0.00 4.13
ATOM 6 O STP 12 10.267 4.709 16.884 0.00 4.61
ATOM 7 O STP 12 9.090 4.045 16.233 0.00 4.02
ATOM 8 O STP 12 8.866 5.705 16.024 0.00 4.41
ATOM 9 O STP 12 8.485 4.984 16.506 0.00 4.67
ATOM 10 O STP 12 7.933 4.703 15.769 0.00 4.23
ATOM 11 O STP 12 8.124 4.913 16.122 0.00 4.48
ATOM 12 O STP 12 5.406 4.327 17.670 0.00 4.50
ATOM 13 O STP 12 6.841 4.575 15.663 0.00 4.04
ATOM 14 C STP 12 6.255 4.603 14.860 0.00 3.42
ATOM 15 C STP 12 5.811 4.553 15.542 0.00 3.60
ATOM 16 O STP 12 6.320 4.537 16.081 0.00 4.07
ATOM 17 O STP 12 5.988 4.465 16.323 0.00 4.09
ATOM 18 O STP 12 6.008 4.524 16.167 0.00 4.03
ATOM 19 O STP 12 7.257 4.342 15.204 0.00 3.86
ATOM 20 O STP 12 4.688 3.338 16.867 0.00 3.82
ATOM 21 O STP 12 4.288 3.032 16.894 0.00 3.79
ATOM 22 O STP 12 2.992 2.180 16.473 0.00 3.71
ATOM 23 O STP 12 2.016 2.191 16.513 0.00 3.71
ATOM 24 O STP 12 2.230 2.170 17.329 0.00 4.23
ATOM 25 O STP 12 2.219 2.587 18.277 0.00 4.70
TER
END

27
tests/reference_output/1ATP_out/pockets/pocket13_atm.pdb
View File

@@ -3,21 +3,21 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 13:
HEADER 0 - Pocket Score : 0.0043
HEADER 1 - Drug Score : 0.0051
HEADER 2 - Number of alpha spheres : 24
HEADER 3 - Mean alpha-sphere radius : 4.0898
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6132
HEADER 5 - Mean B-factor of pocket residues : 0.2149
HEADER 0 - Pocket Score : 0.0142
HEADER 1 - Drug Score : 0.0061
HEADER 2 - Number of alpha spheres : 25
HEADER 3 - Mean alpha-sphere radius : 4.0690
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6169
HEADER 5 - Mean B-factor of pocket residues : 0.2476
HEADER 6 - Hydrophobicity Score : 19.0000
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 4.0909
HEADER 9 - Pocket volume (Monte Carlo) : 362.9725
HEADER 10 - Pocket volume (convex hull) : 23.0848
HEADER 9 - Pocket volume (Monte Carlo) : 369.7708
HEADER 10 - Pocket volume (convex hull) : 34.2649
HEADER 11 - Charge Score : 2
HEADER 12 - Local hydrophobic density Score : 10.0000
HEADER 13 - Number of apolar alpha sphere : 11
HEADER 14 - Proportion of apolar alpha sphere : 0.4583
HEADER 12 - Local hydrophobic density Score : 11.0000
HEADER 13 - Number of apolar alpha sphere : 12
HEADER 14 - Proportion of apolar alpha sphere : 0.4800
ATOM 2249 CG1 VAL E 288 3.564 -12.956 -11.539 0.00 0.00 C 0
ATOM 1160 CG GLU E 155 1.987 -9.808 -11.553 0.00 0.00 C 0
ATOM 16 NZ LYS E 16 -0.505 -12.557 -16.586 0.00 0.00 N 0
@@ -33,12 +33,13 @@ ATOM 1705 NE1 TRP E 221 9.870 -10.227 -10.703 0.63 2.19 N 0
ATOM 1708 CZ2 TRP E 221 7.752 -10.019 -9.370 0.00 0.00 C 0
ATOM 1191 CD2 HIS E 158 8.957 -7.116 -12.009 0.00 0.00 C 0
ATOM 1156 CA GLU E 155 3.603 -7.906 -11.008 0.00 0.00 C 0
ATOM 1672 CB LYS E 217 11.906 -6.886 -14.343 0.00 0.00 C 0
ATOM 1675 CE LYS E 217 9.911 -4.369 -16.606 0.00 0.00 C 0
ATOM 1187 O HIS E 158 6.222 -5.014 -16.513 0.63 6.43 O 0
ATOM 1673 CG LYS E 217 11.555 -6.094 -15.608 0.00 0.00 C 0
ATOM 1672 CB LYS E 217 11.906 -6.886 -14.343 0.00 0.00 C 0
ATOM 1677 N ALA E 218 14.585 -8.461 -13.036 0.52 1.09 N 0
ATOM 2213 OD1 ASN E 283 14.597 -12.174 -15.706 0.48 4.29 O 0
ATOM 1194 N SER E 159 4.457 -5.333 -15.179 0.00 0.00 N 0
ATOM 1187 O HIS E 158 6.222 -5.014 -16.513 0.63 6.43 O 0
ATOM 1186 C HIS E 158 5.736 -5.116 -15.393 0.00 0.00 C 0
ATOM 1195 CA SER E 159 3.556 -5.471 -16.302 0.00 0.00 C 0
TER

35
tests/reference_output/1ATP_out/pockets/pocket13_vert.pqr
View File

@@ -4,20 +4,20 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 13:
HEADER 0 - Pocket Score : 0.0043
HEADER 1 - Drug Score : 0.0051
HEADER 2 - Number of V. Vertices : 24
HEADER 3 - Mean alpha-sphere radius : 4.0898
HEADER 4 - Mean alpha-sphere SA : 0.6132
HEADER 5 - Mean B-factor : 0.2149
HEADER 0 - Pocket Score : 0.0142
HEADER 1 - Drug Score : 0.0061
HEADER 2 - Number of V. Vertices : 25
HEADER 3 - Mean alpha-sphere radius : 4.0690
HEADER 4 - Mean alpha-sphere SA : 0.6169
HEADER 5 - Mean B-factor : 0.2476
HEADER 6 - Hydrophobicity Score : 19.0000
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.0909
HEADER 9 - Real volume (approximation) : 362.9725
HEADER 9 - Real volume (approximation) : 369.7708
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 10.0000
HEADER 12 - Number of apolar alpha sphere : 11
HEADER 13 - Proportion of apolar alpha sphere : 0.4583
HEADER 11 - Local hydrophobic density Score : 11.0000
HEADER 12 - Number of apolar alpha sphere : 12
HEADER 13 - Proportion of apolar alpha sphere : 0.4800
ATOM 1 O STP 13 2.506 -11.531 -14.753 0.00 3.67
ATOM 2 O STP 13 3.068 -10.223 -15.746 0.00 4.35
ATOM 3 O STP 13 2.399 -9.985 -15.545 0.00 4.02
@@ -35,12 +35,13 @@ ATOM 14 C STP 13 6.257 -9.980 -12.969 0.00 3.90
ATOM 15 C STP 13 5.645 -10.172 -13.886 0.00 4.19
ATOM 16 C STP 13 5.308 -10.126 -14.302 0.00 4.32
ATOM 17 C STP 13 6.375 -9.340 -12.443 0.00 3.44
ATOM 18 O STP 13 9.881 -9.702 -14.137 0.00 3.47
ATOM 19 C STP 13 8.914 -9.764 -16.244 0.00 4.57
ATOM 20 C STP 13 9.059 -9.645 -15.171 0.00 4.05
ATOM 21 O STP 13 12.065 -10.289 -14.422 0.00 3.41
ATOM 22 O STP 13 5.610 -9.461 -16.514 0.00 4.49
ATOM 23 O STP 13 5.607 -9.484 -16.523 0.00 4.51
ATOM 24 O STP 13 4.200 -8.861 -15.470 0.00 3.55
ATOM 18 C STP 13 8.583 -7.677 -16.792 0.00 3.57
ATOM 19 O STP 13 9.881 -9.702 -14.137 0.00 3.47
ATOM 20 C STP 13 8.914 -9.764 -16.244 0.00 4.57
ATOM 21 C STP 13 9.059 -9.645 -15.171 0.00 4.05
ATOM 22 O STP 13 12.065 -10.289 -14.422 0.00 3.41
ATOM 23 O STP 13 5.610 -9.461 -16.514 0.00 4.49
ATOM 24 O STP 13 5.607 -9.484 -16.523 0.00 4.51
ATOM 25 O STP 13 4.200 -8.861 -15.470 0.00 3.55
TER
END

87
tests/reference_output/1ATP_out/pockets/pocket14_atm.pdb
View File

@@ -3,50 +3,47 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 14:
HEADER 0 - Pocket Score : 0.0002
HEADER 1 - Drug Score : 0.4776
HEADER 2 - Number of alpha spheres : 37
HEADER 3 - Mean alpha-sphere radius : 3.8203
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4659
HEADER 5 - Mean B-factor of pocket residues : 0.3144
HEADER 6 - Hydrophobicity Score : 67.0909
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 5.7273
HEADER 9 - Pocket volume (Monte Carlo) : 352.1037
HEADER 10 - Pocket volume (convex hull) : 49.8527
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 34.8333
HEADER 13 - Number of apolar alpha sphere : 36
HEADER 14 - Proportion of apolar alpha sphere : 0.9730
ATOM 705 CZ PHE E 100 -1.744 -4.441 -7.799 0.00 0.00 C 0
ATOM 1162 OE1 GLU E 155 0.157 -10.157 -10.045 0.84 5.36 O 0
ATOM 1136 CD2 LEU E 152 -0.761 -10.147 -6.178 0.00 0.00 C 0
ATOM 2405 CD2 TYR E 306 -5.142 -5.791 -6.300 0.00 0.00 C 0
ATOM 7 CG2 VAL E 15 -4.494 -11.830 -11.149 0.00 0.00 C 0
ATOM 6 CG1 VAL E 15 -2.823 -11.529 -12.987 0.00 0.00 C 0
ATOM 43 CD1 LEU E 19 -2.165 -6.192 -13.498 0.00 0.00 C 0
ATOM 2367 CB TRP E 302 -3.282 -13.838 -4.682 0.00 0.00 C 0
ATOM 2283 NZ LYS E 292 -0.453 -12.979 -9.642 0.76 4.37 N 0
ATOM 2366 O TRP E 302 -4.842 -11.031 -3.546 0.89 1.07 O 0
ATOM 33 CD2 PHE E 18 -5.291 -5.668 -12.107 0.00 0.00 C 0
ATOM 703 CE1 PHE E 100 -2.348 -3.750 -8.845 0.00 0.00 C 0
ATOM 2403 CG TYR E 306 -6.064 -6.651 -5.700 0.00 0.00 C 0
ATOM 2404 CD1 TYR E 306 -7.425 -6.424 -5.901 0.00 0.00 C 0
ATOM 1133 CB LEU E 152 -0.075 -7.803 -5.686 0.00 0.00 C 0
ATOM 2402 CB TYR E 306 -5.635 -7.781 -4.831 0.00 0.00 C 0
ATOM 30 CB PHE E 18 -6.759 -7.267 -13.392 0.00 0.00 C 0
ATOM 1 N VAL E 15 -6.512 -12.177 -13.595 0.00 0.00 N 0
ATOM 2 CA VAL E 15 -5.276 -11.431 -13.476 0.00 0.00 C 0
ATOM 2408 CZ TYR E 306 -6.937 -4.519 -7.289 0.00 0.00 C 0
ATOM 2406 CE1 TYR E 306 -7.867 -5.363 -6.689 0.00 0.00 C 0
ATOM 2407 CE2 TYR E 306 -5.569 -4.727 -7.097 0.00 0.00 C 0
ATOM 1132 O LEU E 152 1.330 -6.256 -8.054 0.66 2.14 O 0
ATOM 1168 CB TYR E 156 0.836 -4.064 -10.536 0.00 0.00 C 0
ATOM 2365 C TRP E 302 -5.058 -12.250 -3.632 0.00 0.00 C 0
ATOM 2382 CG1 ILE E 303 -7.953 -13.342 -6.092 0.00 0.00 C 0
ATOM 2383 CG2 ILE E 303 -9.623 -11.703 -5.218 0.00 0.00 C 0
ATOM 2378 CA ILE E 303 -7.378 -11.859 -4.194 0.00 0.00 C 0
ATOM 31 CG PHE E 18 -6.523 -5.962 -12.692 0.00 0.00 C 0
ATOM 32 CD1 PHE E 18 -7.536 -5.003 -12.655 0.00 0.00 C 0
HEADER 0 - Pocket Score : 0.0056
HEADER 1 - Drug Score : 0.0085
HEADER 2 - Number of alpha spheres : 29
HEADER 3 - Mean alpha-sphere radius : 4.2363
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6830
HEADER 5 - Mean B-factor of pocket residues : 0.2622
HEADER 6 - Hydrophobicity Score : 21.3636
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 4.0000
HEADER 9 - Pocket volume (Monte Carlo) : 419.4885
HEADER 10 - Pocket volume (convex hull) : 21.9768
HEADER 11 - Charge Score : 2
HEADER 12 - Local hydrophobic density Score : 15.0000
HEADER 13 - Number of apolar alpha sphere : 16
HEADER 14 - Proportion of apolar alpha sphere : 0.5517
ATOM 1819 OH TYR E 235 20.722 -13.511 11.416 0.59 7.50 O 0
ATOM 2786 N THR I 6 24.752 -13.023 15.286 0.00 0.00 N 0
ATOM 2793 N TYR I 7 22.704 -11.012 15.175 0.73 1.09 N 0
ATOM 2783 CB THR I 5 24.155 -13.603 18.177 0.00 0.00 C 0
ATOM 1817 CE2 TYR E 235 19.985 -11.372 12.216 0.00 0.00 C 0
ATOM 2797 CB TYR I 7 20.768 -10.287 16.509 0.00 0.00 C 0
ATOM 2790 CB THR I 6 23.915 -12.886 13.021 0.00 0.00 C 0
ATOM 2791 OG1 THR I 6 24.715 -14.012 12.684 0.46 6.43 O 0
ATOM 2023 CD2 HIS E 260 15.149 -16.519 13.733 0.00 0.00 C 0
ATOM 2803 CZ TYR I 7 17.998 -7.046 17.130 0.00 0.00 C 0
ATOM 1008 CD ARG E 137 13.015 -12.390 14.489 0.00 0.00 C 0
ATOM 1001 O GLY E 136 14.004 -7.535 14.180 0.55 1.07 O 0
ATOM 2801 CE1 TYR I 7 18.129 -7.625 15.869 0.00 0.00 C 0
ATOM 2802 CE2 TYR I 7 18.768 -7.509 18.203 0.00 0.00 C 0
ATOM 2800 CD2 TYR I 7 19.671 -8.559 18.021 0.00 0.00 C 0
ATOM 2007 CB PRO E 258 17.978 -16.703 11.072 0.00 0.00 C 0
ATOM 2015 OG SER E 259 18.773 -20.147 14.551 0.00 0.00 O 0
ATOM 2004 CA PRO E 258 18.907 -17.890 10.760 0.00 0.00 C 0
ATOM 1000 C GLY E 136 13.099 -7.215 14.936 0.00 0.00 C 0
ATOM 1007 CG ARG E 137 12.064 -11.168 14.522 0.00 0.00 C 0
ATOM 1006 CB ARG E 137 12.547 -9.944 13.745 0.00 0.00 C 0
ATOM 1002 N ARG E 137 11.897 -7.755 14.844 0.00 0.00 N 0
ATOM 993 O ILE E 135 11.277 -6.737 17.844 0.39 8.57 O 0
ATOM 2025 NE2 HIS E 260 14.962 -15.418 12.941 0.93 2.19 N 0
ATOM 2798 CG TYR I 7 19.809 -9.148 16.762 0.00 0.00 C 0
ATOM 2799 CD1 TYR I 7 19.040 -8.667 15.701 0.00 0.00 C 0
ATOM 1802 O ALA E 233 16.247 -11.091 12.418 0.55 5.36 O 0
TER
END

94
tests/reference_output/1ATP_out/pockets/pocket14_vert.pqr
View File

@@ -4,56 +4,48 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 14:
HEADER 0 - Pocket Score : 0.0002
HEADER 1 - Drug Score : 0.4776
HEADER 2 - Number of V. Vertices : 37
HEADER 3 - Mean alpha-sphere radius : 3.8203
HEADER 4 - Mean alpha-sphere SA : 0.4659
HEADER 5 - Mean B-factor : 0.3144
HEADER 6 - Hydrophobicity Score : 67.0909
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 5.7273
HEADER 9 - Real volume (approximation) : 352.1037
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 34.8333
HEADER 12 - Number of apolar alpha sphere : 36
HEADER 13 - Proportion of apolar alpha sphere : 0.9730
ATOM 1 C STP 14 -3.012 -8.100 -8.760 0.00 3.99
ATOM 2 C STP 14 -3.458 -8.552 -8.865 0.00 4.13
ATOM 3 C STP 14 -2.959 -8.581 -10.924 0.00 3.60
ATOM 4 C STP 14 -3.348 -12.034 -7.768 0.00 3.58
ATOM 5 C STP 14 -4.265 -11.238 -7.349 0.00 3.85
ATOM 6 C STP 14 -3.688 -6.964 -9.269 0.00 3.51
ATOM 7 C STP 14 -2.701 -7.221 -10.008 0.00 3.68
ATOM 8 C STP 14 -5.618 -8.473 -9.251 0.00 4.02
ATOM 9 C STP 14 -3.297 -7.983 -9.300 0.00 4.15
ATOM 10 C STP 14 -3.480 -8.204 -9.300 0.00 4.19
ATOM 11 C STP 14 -2.711 -7.550 -9.906 0.00 3.88
ATOM 12 C STP 14 -3.130 -8.353 -10.547 0.00 3.78
ATOM 13 C STP 14 -6.416 -7.590 -9.212 0.00 3.65
ATOM 14 C STP 14 -6.562 -8.616 -9.387 0.00 4.21
ATOM 15 C STP 14 -3.584 -8.558 -11.489 0.00 3.41
ATOM 16 C STP 14 -2.190 -7.904 -8.566 0.00 3.57
ATOM 17 C STP 14 -2.781 -7.847 -8.009 0.00 3.57
ATOM 18 C STP 14 -4.480 -10.505 -7.436 0.00 3.94
ATOM 19 C STP 14 -4.026 -9.106 -8.251 0.00 4.00
ATOM 20 C STP 14 -4.477 -9.071 -8.355 0.00 3.93
ATOM 21 C STP 14 -6.605 -8.625 -9.403 0.00 4.22
ATOM 22 C STP 14 -7.298 -9.850 -11.196 0.00 3.43
ATOM 23 C STP 14 -6.455 -7.572 -9.223 0.00 3.65
ATOM 24 C STP 14 -6.421 -7.573 -9.212 0.00 3.65
ATOM 25 C STP 14 -6.417 -7.568 -9.212 0.00 3.64
ATOM 26 O STP 14 -1.367 -6.997 -10.176 0.00 3.51
ATOM 27 C STP 14 -1.239 -6.770 -10.255 0.00 3.42
ATOM 28 C STP 14 -4.616 -11.435 -7.345 0.00 3.83
ATOM 29 C STP 14 -4.811 -11.636 -7.371 0.00 3.80
ATOM 30 C STP 14 -4.913 -11.381 -7.364 0.00 3.83
ATOM 31 C STP 14 -6.933 -9.877 -8.296 0.00 4.23
ATOM 32 C STP 14 -7.173 -9.977 -7.342 0.00 3.67
ATOM 33 C STP 14 -9.158 -7.838 -9.913 0.00 4.26
ATOM 34 C STP 14 -6.960 -7.202 -9.484 0.00 3.47
ATOM 35 C STP 14 -6.846 -7.861 -9.393 0.00 3.82
ATOM 36 C STP 14 -7.673 -8.310 -9.533 0.00 4.10
ATOM 37 C STP 14 -6.670 -8.554 -9.417 0.00 4.18
HEADER 0 - Pocket Score : 0.0056
HEADER 1 - Drug Score : 0.0085
HEADER 2 - Number of V. Vertices : 29
HEADER 3 - Mean alpha-sphere radius : 4.2363
HEADER 4 - Mean alpha-sphere SA : 0.6830
HEADER 5 - Mean B-factor : 0.2622
HEADER 6 - Hydrophobicity Score : 21.3636
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.0000
HEADER 9 - Real volume (approximation) : 419.4885
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 15.0000
HEADER 12 - Number of apolar alpha sphere : 16
HEADER 13 - Proportion of apolar alpha sphere : 0.5517
ATOM 1 O STP 14 20.762 -15.016 15.628 0.00 4.47
ATOM 2 O STP 14 20.093 -13.782 15.160 0.00 3.81
ATOM 3 O STP 14 21.482 -16.110 15.016 0.00 4.50
ATOM 4 O STP 14 21.091 -14.702 15.246 0.00 4.03
ATOM 5 C STP 14 18.817 -14.364 15.540 0.00 4.62
ATOM 6 C STP 14 15.023 -10.073 17.441 0.00 4.26
ATOM 7 C STP 14 15.741 -10.998 17.957 0.00 4.63
ATOM 8 O STP 14 20.585 -16.489 14.223 0.00 4.09
ATOM 9 O STP 14 19.415 -15.607 15.364 0.00 4.66
ATOM 10 C STP 14 15.015 -10.071 17.451 0.00 4.26
ATOM 11 C STP 14 14.777 -10.089 16.406 0.00 3.47
ATOM 12 C STP 14 14.855 -10.051 17.251 0.00 4.06
ATOM 13 O STP 14 13.277 -9.665 17.514 0.00 3.56
ATOM 14 C STP 14 14.805 -10.108 17.922 0.00 4.49
ATOM 15 O STP 14 18.495 -14.244 14.923 0.00 4.22
ATOM 16 O STP 14 18.480 -14.689 14.307 0.00 3.84
ATOM 17 C STP 14 18.270 -13.858 15.512 0.00 4.47
ATOM 18 C STP 14 15.741 -10.998 17.957 0.00 4.63
ATOM 19 C STP 14 15.742 -10.997 17.953 0.00 4.62
ATOM 20 C STP 14 15.760 -10.982 17.951 0.00 4.60
ATOM 21 C STP 14 16.138 -10.636 17.830 0.00 4.10
ATOM 22 C STP 14 16.014 -10.748 17.869 0.00 4.26
ATOM 23 O STP 14 17.979 -13.868 13.441 0.00 3.43
ATOM 24 O STP 14 18.105 -13.657 15.491 0.00 4.41
ATOM 25 O STP 14 17.165 -13.262 16.453 0.00 4.67
ATOM 26 O STP 14 15.637 -10.294 15.930 0.00 3.65
ATOM 27 C STP 14 16.936 -12.523 16.560 0.00 4.44
ATOM 28 C STP 14 17.083 -12.356 16.365 0.00 4.23
ATOM 29 C STP 14 16.850 -12.331 16.545 0.00 4.35
TER
END

76
tests/reference_output/1ATP_out/pockets/pocket15_atm.pdb
View File

@@ -3,38 +3,50 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 15:
HEADER 0 - Pocket Score : -0.0114
HEADER 1 - Drug Score : 0.0001
HEADER 2 - Number of alpha spheres : 17
HEADER 3 - Mean alpha-sphere radius : 3.7471
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5626
HEADER 5 - Mean B-factor of pocket residues : 0.1348
HEADER 6 - Hydrophobicity Score : -8.1429
HEADER 0 - Pocket Score : 0.0047
HEADER 1 - Drug Score : 0.5258
HEADER 2 - Number of alpha spheres : 38
HEADER 3 - Mean alpha-sphere radius : 3.8294
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4718
HEADER 5 - Mean B-factor of pocket residues : 0.3144
HEADER 6 - Hydrophobicity Score : 67.0909
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.1429
HEADER 9 - Pocket volume (Monte Carlo) : 268.5524
HEADER 10 - Pocket volume (convex hull) : 12.6545
HEADER 11 - Charge Score : 3
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 1
HEADER 14 - Proportion of apolar alpha sphere : 0.0588
ATOM 2877 O ARG I 18 20.035 5.682 6.907 0.00 0.00 O 0
ATOM 2901 CG ASN I 20 19.942 9.050 2.872 0.00 0.00 C 0
ATOM 2903 ND2 ASN I 20 18.976 8.461 3.615 0.72 2.19 N 0
ATOM 2902 OD1 ASN I 20 20.180 10.277 2.903 0.00 0.00 O 0
ATOM 2873 O GLY I 17 19.641 2.744 8.748 0.57 1.07 O 0
ATOM 2851 O GLY I 14 25.837 2.808 10.298 0.00 0.00 O 0
ATOM 2853 CA ARG I 15 24.354 0.743 9.261 0.00 0.00 C 0
ATOM 305 CG2 THR E 51 16.648 12.650 5.825 0.00 0.00 C 0
ATOM 2883 NH1 ARG I 18 15.747 9.018 6.588 0.00 0.00 N 0
ATOM 2870 N GLY I 17 20.906 2.640 11.216 0.47 2.19 N 0
ATOM 2871 CA GLY I 17 19.967 3.723 10.956 0.00 0.00 C 0
ATOM 2872 C GLY I 17 19.396 3.686 9.522 0.00 0.00 C 0
ATOM 2890 CG ARG I 19 20.455 1.820 5.502 0.00 0.00 C 0
ATOM 2900 CB ASN I 20 20.719 8.118 1.944 0.00 0.00 C 0
ATOM 2896 N ASN I 20 20.278 5.891 2.989 0.30 5.47 N 0
ATOM 2860 CZ ARG I 15 25.245 1.855 4.459 0.00 0.00 C 0
ATOM 2862 NH2 ARG I 15 25.572 3.087 4.092 0.00 9.84 N 0
ATOM 2886 CA ARG I 19 19.869 4.126 4.630 0.00 0.00 C 0
HEADER 8 - Amino Acid based volume Score : 5.7273
HEADER 9 - Pocket volume (Monte Carlo) : 359.5255
HEADER 10 - Pocket volume (convex hull) : 49.8527
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 35.8378
HEADER 13 - Number of apolar alpha sphere : 37
HEADER 14 - Proportion of apolar alpha sphere : 0.9737
ATOM 705 CZ PHE E 100 -1.744 -4.441 -7.799 0.00 0.00 C 0
ATOM 1162 OE1 GLU E 155 0.157 -10.157 -10.045 0.84 5.36 O 0
ATOM 1136 CD2 LEU E 152 -0.761 -10.147 -6.178 0.00 0.00 C 0
ATOM 2405 CD2 TYR E 306 -5.142 -5.791 -6.300 0.00 0.00 C 0
ATOM 7 CG2 VAL E 15 -4.494 -11.830 -11.149 0.00 0.00 C 0
ATOM 6 CG1 VAL E 15 -2.823 -11.529 -12.987 0.00 0.00 C 0
ATOM 43 CD1 LEU E 19 -2.165 -6.192 -13.498 0.00 0.00 C 0
ATOM 2367 CB TRP E 302 -3.282 -13.838 -4.682 0.00 0.00 C 0
ATOM 2283 NZ LYS E 292 -0.453 -12.979 -9.642 0.76 4.37 N 0
ATOM 2366 O TRP E 302 -4.842 -11.031 -3.546 0.89 1.07 O 0
ATOM 33 CD2 PHE E 18 -5.291 -5.668 -12.107 0.00 0.00 C 0
ATOM 703 CE1 PHE E 100 -2.348 -3.750 -8.845 0.00 0.00 C 0
ATOM 2403 CG TYR E 306 -6.064 -6.651 -5.700 0.00 0.00 C 0
ATOM 2404 CD1 TYR E 306 -7.425 -6.424 -5.901 0.00 0.00 C 0
ATOM 1133 CB LEU E 152 -0.075 -7.803 -5.686 0.00 0.00 C 0
ATOM 2402 CB TYR E 306 -5.635 -7.781 -4.831 0.00 0.00 C 0
ATOM 30 CB PHE E 18 -6.759 -7.267 -13.392 0.00 0.00 C 0
ATOM 1 N VAL E 15 -6.512 -12.177 -13.595 0.00 0.00 N 0
ATOM 2 CA VAL E 15 -5.276 -11.431 -13.476 0.00 0.00 C 0
ATOM 2408 CZ TYR E 306 -6.937 -4.519 -7.289 0.00 0.00 C 0
ATOM 2406 CE1 TYR E 306 -7.867 -5.363 -6.689 0.00 0.00 C 0
ATOM 2407 CE2 TYR E 306 -5.569 -4.727 -7.097 0.00 0.00 C 0
ATOM 1132 O LEU E 152 1.330 -6.256 -8.054 0.66 2.14 O 0
ATOM 1168 CB TYR E 156 0.836 -4.064 -10.536 0.00 0.00 C 0
ATOM 2365 C TRP E 302 -5.058 -12.250 -3.632 0.00 0.00 C 0
ATOM 2382 CG1 ILE E 303 -7.953 -13.342 -6.092 0.00 0.00 C 0
ATOM 2383 CG2 ILE E 303 -9.623 -11.703 -5.218 0.00 0.00 C 0
ATOM 2378 CA ILE E 303 -7.378 -11.859 -4.194 0.00 0.00 C 0
ATOM 31 CG PHE E 18 -6.523 -5.962 -12.692 0.00 0.00 C 0
ATOM 32 CD1 PHE E 18 -7.536 -5.003 -12.655 0.00 0.00 C 0
TER
END

81
tests/reference_output/1ATP_out/pockets/pocket15_vert.pqr
View File

@@ -4,36 +4,57 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 15:
HEADER 0 - Pocket Score : -0.0114
HEADER 1 - Drug Score : 0.0001
HEADER 2 - Number of V. Vertices : 17
HEADER 3 - Mean alpha-sphere radius : 3.7471
HEADER 4 - Mean alpha-sphere SA : 0.5626
HEADER 5 - Mean B-factor : 0.1348
HEADER 6 - Hydrophobicity Score : -8.1429
HEADER 0 - Pocket Score : 0.0047
HEADER 1 - Drug Score : 0.5258
HEADER 2 - Number of V. Vertices : 38
HEADER 3 - Mean alpha-sphere radius : 3.8294
HEADER 4 - Mean alpha-sphere SA : 0.4718
HEADER 5 - Mean B-factor : 0.3144
HEADER 6 - Hydrophobicity Score : 67.0909
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.1429
HEADER 9 - Real volume (approximation) : 268.5524
HEADER 10 - Charge Score : 3
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 1
HEADER 13 - Proportion of apolar alpha sphere : 0.0588
ATOM 1 O STP 15 21.605 9.274 6.445 0.00 3.95
ATOM 2 O STP 15 23.052 4.027 8.218 0.00 3.68
ATOM 3 O STP 15 20.037 10.202 7.733 0.00 4.60
ATOM 4 O STP 15 22.942 3.882 8.664 0.00 3.49
ATOM 5 O STP 15 22.985 4.910 9.082 0.00 3.75
ATOM 6 O STP 15 22.778 4.706 8.980 0.00 3.57
ATOM 7 O STP 15 22.932 4.338 8.689 0.00 3.66
ATOM 8 O STP 15 22.819 4.391 8.749 0.00 3.58
ATOM 9 O STP 15 22.943 3.580 7.482 0.00 3.63
ATOM 10 O STP 15 22.800 7.841 5.222 0.00 3.89
ATOM 11 C STP 15 23.308 3.741 7.149 0.00 3.81
ATOM 12 O STP 15 23.140 5.515 5.119 0.00 3.59
ATOM 13 O STP 15 22.972 4.082 6.110 0.00 3.44
ATOM 14 O STP 15 23.254 3.825 6.901 0.00 3.72
ATOM 15 O STP 15 23.595 4.080 7.336 0.00 3.93
ATOM 16 O STP 15 24.143 3.706 7.296 0.00 3.56
ATOM 17 O STP 15 23.426 3.868 7.200 0.00 3.86
HEADER 8 - Volume Score : 5.7273
HEADER 9 - Real volume (approximation) : 359.5255
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 35.8378
HEADER 12 - Number of apolar alpha sphere : 37
HEADER 13 - Proportion of apolar alpha sphere : 0.9737
ATOM 1 C STP 15 -3.012 -8.100 -8.760 0.00 3.99
ATOM 2 C STP 15 -3.458 -8.552 -8.865 0.00 4.13
ATOM 3 C STP 15 -2.959 -8.581 -10.924 0.00 3.60
ATOM 4 C STP 15 -3.348 -12.034 -7.768 0.00 3.58
ATOM 5 C STP 15 -4.265 -11.238 -7.349 0.00 3.85
ATOM 6 C STP 15 -3.688 -6.964 -9.269 0.00 3.51
ATOM 7 C STP 15 -2.701 -7.221 -10.008 0.00 3.68
ATOM 8 C STP 15 -5.618 -8.473 -9.251 0.00 4.02
ATOM 9 C STP 15 -3.297 -7.983 -9.300 0.00 4.15
ATOM 10 C STP 15 -3.480 -8.204 -9.300 0.00 4.19
ATOM 11 C STP 15 -2.711 -7.550 -9.906 0.00 3.88
ATOM 12 C STP 15 -3.130 -8.353 -10.547 0.00 3.78
ATOM 13 C STP 15 -6.416 -7.590 -9.212 0.00 3.65
ATOM 14 C STP 15 -6.562 -8.616 -9.387 0.00 4.21
ATOM 15 C STP 15 -3.584 -8.558 -11.489 0.00 3.41
ATOM 16 C STP 15 -2.190 -7.904 -8.566 0.00 3.57
ATOM 17 C STP 15 -2.781 -7.847 -8.009 0.00 3.57
ATOM 18 C STP 15 -4.480 -10.505 -7.436 0.00 3.94
ATOM 19 C STP 15 -4.026 -9.106 -8.251 0.00 4.00
ATOM 20 C STP 15 -4.477 -9.071 -8.355 0.00 3.93
ATOM 21 C STP 15 -6.605 -8.625 -9.403 0.00 4.22
ATOM 22 C STP 15 -7.298 -9.850 -11.196 0.00 3.43
ATOM 23 C STP 15 -6.455 -7.572 -9.223 0.00 3.65
ATOM 24 C STP 15 -6.421 -7.573 -9.212 0.00 3.65
ATOM 25 C STP 15 -6.417 -7.568 -9.212 0.00 3.64
ATOM 26 O STP 15 -1.367 -6.997 -10.176 0.00 3.51
ATOM 27 C STP 15 -1.239 -6.770 -10.255 0.00 3.42
ATOM 28 C STP 15 -4.616 -11.435 -7.345 0.00 3.83
ATOM 29 C STP 15 -4.811 -11.636 -7.371 0.00 3.80
ATOM 30 C STP 15 -4.913 -11.381 -7.364 0.00 3.83
ATOM 31 C STP 15 -6.933 -9.877 -8.296 0.00 4.23
ATOM 32 C STP 15 -6.950 -9.879 -8.185 0.00 4.17
ATOM 33 C STP 15 -7.173 -9.977 -7.342 0.00 3.67
ATOM 34 C STP 15 -9.158 -7.838 -9.913 0.00 4.26
ATOM 35 C STP 15 -6.960 -7.202 -9.484 0.00 3.47
ATOM 36 C STP 15 -6.846 -7.861 -9.393 0.00 3.82
ATOM 37 C STP 15 -7.673 -8.310 -9.533 0.00 4.10
ATOM 38 C STP 15 -6.670 -8.554 -9.417 0.00 4.18
TER
END

60
tests/reference_output/1ATP_out/pockets/pocket16_atm.pdb
View File

@@ -3,34 +3,38 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 16:
HEADER 0 - Pocket Score : -0.0205
HEADER 1 - Drug Score : 0.0002
HEADER 0 - Pocket Score : -0.0114
HEADER 1 - Drug Score : 0.0001
HEADER 2 - Number of alpha spheres : 17
HEADER 3 - Mean alpha-sphere radius : 3.9841
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5013
HEADER 5 - Mean B-factor of pocket residues : 0.2566
HEADER 6 - Hydrophobicity Score : 59.3333
HEADER 7 - Polarity Score : 1
HEADER 8 - Amino Acid based volume Score : 4.6667
HEADER 9 - Pocket volume (Monte Carlo) : 173.2563
HEADER 10 - Pocket volume (convex hull) : 2.1844
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 10.0000
HEADER 13 - Number of apolar alpha sphere : 11
HEADER 14 - Proportion of apolar alpha sphere : 0.6471
ATOM 2099 CA ARG E 270 17.194 -19.575 -2.168 0.00 0.00 C 0
ATOM 2129 CB LEU E 273 18.997 -14.631 -2.393 0.00 0.00 C 0
ATOM 2093 O LEU E 269 16.708 -16.845 -1.937 0.00 0.00 O 0
ATOM 1978 CB VAL E 255 22.508 -16.367 1.574 0.00 0.00 C 0
ATOM 2103 CG ARG E 270 18.252 -21.553 -0.888 0.00 0.00 C 0
ATOM 2128 O LEU E 273 20.651 -16.017 -4.362 0.23 7.50 O 0
ATOM 2101 O ARG E 270 17.911 -18.997 -4.422 0.00 0.00 O 0
ATOM 1964 O GLY E 253 26.212 -17.663 -2.433 0.00 0.00 O 0
ATOM 1974 N VAL E 255 24.871 -17.081 1.353 0.00 0.00 N 0
ATOM 1977 O VAL E 255 23.715 -18.779 3.313 0.57 6.43 O 0
ATOM 2001 CE2 PHE E 257 19.271 -19.839 2.946 0.00 0.00 C 0
ATOM 2107 NH1 ARG E 270 19.684 -23.194 1.662 0.00 0.00 N 0
ATOM 1980 CG2 VAL E 255 22.744 -15.487 0.360 0.00 0.00 C 0
ATOM 2002 CZ PHE E 257 18.599 -18.718 2.457 0.00 0.00 C 0
HEADER 3 - Mean alpha-sphere radius : 3.7471
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5626
HEADER 5 - Mean B-factor of pocket residues : 0.1348
HEADER 6 - Hydrophobicity Score : -8.1429
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.1429
HEADER 9 - Pocket volume (Monte Carlo) : 268.9019
HEADER 10 - Pocket volume (convex hull) : 12.6545
HEADER 11 - Charge Score : 3
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 1
HEADER 14 - Proportion of apolar alpha sphere : 0.0588
ATOM 2877 O ARG I 18 20.035 5.682 6.907 0.00 0.00 O 0
ATOM 2901 CG ASN I 20 19.942 9.050 2.872 0.00 0.00 C 0
ATOM 2903 ND2 ASN I 20 18.976 8.461 3.615 0.72 2.19 N 0
ATOM 2902 OD1 ASN I 20 20.180 10.277 2.903 0.00 0.00 O 0
ATOM 2873 O GLY I 17 19.641 2.744 8.748 0.57 1.07 O 0
ATOM 2851 O GLY I 14 25.837 2.808 10.298 0.00 0.00 O 0
ATOM 2853 CA ARG I 15 24.354 0.743 9.261 0.00 0.00 C 0
ATOM 305 CG2 THR E 51 16.648 12.650 5.825 0.00 0.00 C 0
ATOM 2883 NH1 ARG I 18 15.747 9.018 6.588 0.00 0.00 N 0
ATOM 2870 N GLY I 17 20.906 2.640 11.216 0.47 2.19 N 0
ATOM 2871 CA GLY I 17 19.967 3.723 10.956 0.00 0.00 C 0
ATOM 2872 C GLY I 17 19.396 3.686 9.522 0.00 0.00 C 0
ATOM 2890 CG ARG I 19 20.455 1.820 5.502 0.00 0.00 C 0
ATOM 2900 CB ASN I 20 20.719 8.118 1.944 0.00 0.00 C 0
ATOM 2896 N ASN I 20 20.278 5.891 2.989 0.30 5.47 N 0
ATOM 2860 CZ ARG I 15 25.245 1.855 4.459 0.00 0.00 C 0
ATOM 2862 NH2 ARG I 15 25.572 3.087 4.092 0.00 9.84 N 0
ATOM 2886 CA ARG I 19 19.869 4.126 4.630 0.00 0.00 C 0
TER
END

60
tests/reference_output/1ATP_out/pockets/pocket16_vert.pqr
View File

@@ -4,36 +4,36 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 16:
HEADER 0 - Pocket Score : -0.0205
HEADER 1 - Drug Score : 0.0002
HEADER 0 - Pocket Score : -0.0114
HEADER 1 - Drug Score : 0.0001
HEADER 2 - Number of V. Vertices : 17
HEADER 3 - Mean alpha-sphere radius : 3.9841
HEADER 4 - Mean alpha-sphere SA : 0.5013
HEADER 5 - Mean B-factor : 0.2566
HEADER 6 - Hydrophobicity Score : 59.3333
HEADER 7 - Polarity Score : 1
HEADER 8 - Volume Score : 4.6667
HEADER 9 - Real volume (approximation) : 173.2563
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 10.0000
HEADER 12 - Number of apolar alpha sphere : 11
HEADER 13 - Proportion of apolar alpha sphere : 0.6471
ATOM 1 C STP 16 20.079 -17.759 -0.802 0.00 3.67
ATOM 2 O STP 16 21.058 -19.186 -2.154 0.00 3.88
ATOM 3 O STP 16 22.470 -19.926 -1.235 0.00 4.53
ATOM 4 O STP 16 22.448 -20.166 -0.692 0.00 4.42
ATOM 5 C STP 16 21.929 -20.012 -0.119 0.00 4.06
ATOM 6 O STP 16 21.994 -20.327 0.005 0.00 4.04
ATOM 7 C STP 16 22.152 -19.454 -1.681 0.00 4.50
ATOM 8 O STP 16 22.110 -19.403 -1.774 0.00 4.50
ATOM 9 C STP 16 20.135 -17.782 -0.862 0.00 3.68
ATOM 10 C STP 16 20.333 -17.868 -1.159 0.00 3.71
ATOM 11 O STP 16 22.730 -19.052 -1.278 0.00 3.92
ATOM 12 C STP 16 21.017 -18.682 -1.343 0.00 4.01
ATOM 13 C STP 16 21.042 -18.693 -1.380 0.00 4.03
ATOM 14 C STP 16 20.540 -18.564 -0.766 0.00 3.77
ATOM 15 C STP 16 21.084 -19.267 -0.227 0.00 3.70
ATOM 16 C STP 16 20.059 -17.765 -0.768 0.00 3.67
ATOM 17 C STP 16 20.019 -17.679 -0.714 0.00 3.63
HEADER 3 - Mean alpha-sphere radius : 3.7471
HEADER 4 - Mean alpha-sphere SA : 0.5626
HEADER 5 - Mean B-factor : 0.1348
HEADER 6 - Hydrophobicity Score : -8.1429
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.1429
HEADER 9 - Real volume (approximation) : 268.9019
HEADER 10 - Charge Score : 3
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 1
HEADER 13 - Proportion of apolar alpha sphere : 0.0588
ATOM 1 O STP 16 21.605 9.274 6.445 0.00 3.95
ATOM 2 O STP 16 23.052 4.027 8.218 0.00 3.68
ATOM 3 O STP 16 20.037 10.202 7.733 0.00 4.60
ATOM 4 O STP 16 22.942 3.882 8.664 0.00 3.49
ATOM 5 O STP 16 22.985 4.910 9.082 0.00 3.75
ATOM 6 O STP 16 22.778 4.706 8.980 0.00 3.57
ATOM 7 O STP 16 22.932 4.338 8.689 0.00 3.66
ATOM 8 O STP 16 22.819 4.391 8.749 0.00 3.58
ATOM 9 O STP 16 22.943 3.580 7.482 0.00 3.63
ATOM 10 O STP 16 22.800 7.841 5.222 0.00 3.89
ATOM 11 C STP 16 23.308 3.741 7.149 0.00 3.81
ATOM 12 O STP 16 23.140 5.515 5.119 0.00 3.59
ATOM 13 O STP 16 22.972 4.082 6.110 0.00 3.44
ATOM 14 O STP 16 23.254 3.825 6.901 0.00 3.72
ATOM 15 O STP 16 23.595 4.080 7.336 0.00 3.93
ATOM 16 O STP 16 24.143 3.706 7.296 0.00 3.56
ATOM 17 O STP 16 23.426 3.868 7.200 0.00 3.86
TER
END

55
tests/reference_output/1ATP_out/pockets/pocket17_atm.pdb
View File

@@ -3,33 +3,34 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 17:
HEADER 0 - Pocket Score : -0.0721
HEADER 1 - Drug Score : 0.0004
HEADER 2 - Number of alpha spheres : 16
HEADER 3 - Mean alpha-sphere radius : 3.9030
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5159
HEADER 5 - Mean B-factor of pocket residues : 0.4194
HEADER 6 - Hydrophobicity Score : 9.1429
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.7143
HEADER 9 - Pocket volume (Monte Carlo) : 163.4569
HEADER 10 - Pocket volume (convex hull) : 1.8346
HEADER 0 - Pocket Score : -0.0205
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of alpha spheres : 17
HEADER 3 - Mean alpha-sphere radius : 3.9841
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5013
HEADER 5 - Mean B-factor of pocket residues : 0.2566
HEADER 6 - Hydrophobicity Score : 59.3333
HEADER 7 - Polarity Score : 1
HEADER 8 - Amino Acid based volume Score : 4.6667
HEADER 9 - Pocket volume (Monte Carlo) : 171.8715
HEADER 10 - Pocket volume (convex hull) : 2.1844
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 5.0000
HEADER 13 - Number of apolar alpha sphere : 6
HEADER 14 - Proportion of apolar alpha sphere : 0.3750
ATOM 1485 CG ARG E 194 19.690 -5.697 -20.692 0.00 0.00 C 0
ATOM 2164 CD2 LEU E 277 19.542 -12.630 -15.688 0.00 0.00 C 0
ATOM 1667 ND2 ASN E 216 15.794 -9.298 -17.169 0.59 8.75 N 0
ATOM 1486 CD ARG E 194 20.788 -6.311 -21.588 0.00 0.00 C 0
ATOM 1666 OD1 ASN E 216 16.657 -8.414 -15.277 0.75 1.07 O 0
ATOM 1665 CG ASN E 216 16.108 -8.274 -16.385 0.00 0.00 C 0
ATOM 1649 CA TYR E 215 19.992 -5.473 -16.064 0.00 0.00 C 0
ATOM 1647 O GLY E 214 22.432 -6.449 -16.569 0.57 5.36 O 0
ATOM 2163 CD1 LEU E 277 21.625 -12.347 -14.336 0.00 0.00 C 0
ATOM 1642 CE LYS E 213 25.372 -10.559 -15.586 0.00 0.00 C 0
ATOM 1603 OE1 GLU E 208 20.528 -8.065 -12.623 0.00 0.00 O 0
ATOM 2162 CG LEU E 277 20.111 -12.180 -14.348 0.00 0.00 C 0
ATOM 1650 C TYR E 215 18.537 -5.168 -16.455 0.00 0.00 C 0
HEADER 12 - Local hydrophobic density Score : 10.0000
HEADER 13 - Number of apolar alpha sphere : 11
HEADER 14 - Proportion of apolar alpha sphere : 0.6471
ATOM 2099 CA ARG E 270 17.194 -19.575 -2.168 0.00 0.00 C 0
ATOM 2129 CB LEU E 273 18.997 -14.631 -2.393 0.00 0.00 C 0
ATOM 2093 O LEU E 269 16.708 -16.845 -1.937 0.00 0.00 O 0
ATOM 1978 CB VAL E 255 22.508 -16.367 1.574 0.00 0.00 C 0
ATOM 2103 CG ARG E 270 18.252 -21.553 -0.888 0.00 0.00 C 0
ATOM 2128 O LEU E 273 20.651 -16.017 -4.362 0.23 7.50 O 0
ATOM 2101 O ARG E 270 17.911 -18.997 -4.422 0.00 0.00 O 0
ATOM 1964 O GLY E 253 26.212 -17.663 -2.433 0.00 0.00 O 0
ATOM 1974 N VAL E 255 24.871 -17.081 1.353 0.00 0.00 N 0
ATOM 1977 O VAL E 255 23.715 -18.779 3.313 0.57 6.43 O 0
ATOM 2001 CE2 PHE E 257 19.271 -19.839 2.946 0.00 0.00 C 0
ATOM 2107 NH1 ARG E 270 19.684 -23.194 1.662 0.00 0.00 N 0
ATOM 1980 CG2 VAL E 255 22.744 -15.487 0.360 0.00 0.00 C 0
ATOM 2002 CZ PHE E 257 18.599 -18.718 2.457 0.00 0.00 C 0
TER
END

59
tests/reference_output/1ATP_out/pockets/pocket17_vert.pqr
View File

@@ -4,35 +4,36 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 17:
HEADER 0 - Pocket Score : -0.0721
HEADER 1 - Drug Score : 0.0004
HEADER 2 - Number of V. Vertices : 16
HEADER 3 - Mean alpha-sphere radius : 3.9030
HEADER 4 - Mean alpha-sphere SA : 0.5159
HEADER 5 - Mean B-factor : 0.4194
HEADER 6 - Hydrophobicity Score : 9.1429
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.7143
HEADER 9 - Real volume (approximation) : 163.4569
HEADER 0 - Pocket Score : -0.0205
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of V. Vertices : 17
HEADER 3 - Mean alpha-sphere radius : 3.9841
HEADER 4 - Mean alpha-sphere SA : 0.5013
HEADER 5 - Mean B-factor : 0.2566
HEADER 6 - Hydrophobicity Score : 59.3333
HEADER 7 - Polarity Score : 1
HEADER 8 - Volume Score : 4.6667
HEADER 9 - Real volume (approximation) : 171.8715
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 5.0000
HEADER 12 - Number of apolar alpha sphere : 6
HEADER 13 - Proportion of apolar alpha sphere : 0.3750
ATOM 1 C STP 17 19.731 -9.845 -19.131 0.00 4.43
ATOM 2 O STP 17 19.569 -9.317 -17.533 0.00 3.79
ATOM 3 C STP 17 19.614 -8.814 -18.207 0.00 3.99
ATOM 4 C STP 17 20.232 -9.555 -18.715 0.00 4.37
ATOM 5 O STP 17 19.894 -9.360 -18.454 0.00 4.30
ATOM 6 O STP 17 19.659 -8.864 -18.207 0.00 4.03
ATOM 7 C STP 17 22.012 -10.240 -17.683 0.00 3.97
ATOM 8 O STP 17 19.763 -9.200 -17.763 0.00 4.01
ATOM 9 O STP 17 19.665 -8.895 -18.122 0.00 4.01
ATOM 10 O STP 17 19.761 -9.178 -17.610 0.00 3.96
ATOM 11 O STP 17 19.722 -9.037 -17.573 0.00 3.88
ATOM 12 O STP 17 20.063 -9.001 -15.994 0.00 3.53
ATOM 13 C STP 17 21.170 -9.679 -16.504 0.00 3.47
ATOM 14 O STP 17 20.051 -9.115 -16.218 0.00 3.59
ATOM 15 O STP 17 20.074 -9.041 -16.005 0.00 3.55
ATOM 16 C STP 17 19.181 -8.215 -18.208 0.00 3.57
HEADER 11 - Local hydrophobic density Score : 10.0000
HEADER 12 - Number of apolar alpha sphere : 11
HEADER 13 - Proportion of apolar alpha sphere : 0.6471
ATOM 1 C STP 17 20.079 -17.759 -0.802 0.00 3.67
ATOM 2 O STP 17 21.058 -19.186 -2.154 0.00 3.88
ATOM 3 O STP 17 22.470 -19.926 -1.235 0.00 4.53
ATOM 4 O STP 17 22.448 -20.166 -0.692 0.00 4.42
ATOM 5 C STP 17 21.929 -20.012 -0.119 0.00 4.06
ATOM 6 O STP 17 21.994 -20.327 0.005 0.00 4.04
ATOM 7 C STP 17 22.152 -19.454 -1.681 0.00 4.50
ATOM 8 O STP 17 22.110 -19.403 -1.774 0.00 4.50
ATOM 9 C STP 17 20.135 -17.782 -0.862 0.00 3.68
ATOM 10 C STP 17 20.333 -17.868 -1.159 0.00 3.71
ATOM 11 O STP 17 22.730 -19.052 -1.278 0.00 3.92
ATOM 12 C STP 17 21.017 -18.682 -1.343 0.00 4.01
ATOM 13 C STP 17 21.042 -18.693 -1.380 0.00 4.03
ATOM 14 C STP 17 20.540 -18.564 -0.766 0.00 3.77
ATOM 15 C STP 17 21.084 -19.267 -0.227 0.00 3.70
ATOM 16 C STP 17 20.059 -17.765 -0.768 0.00 3.67
ATOM 17 C STP 17 20.019 -17.679 -0.714 0.00 3.63
TER
END

56
tests/reference_output/1ATP_out/pockets/pocket18_atm.pdb
View File

@@ -3,35 +3,33 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 18:
HEADER 0 - Pocket Score : -0.0858
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of alpha spheres : 21
HEADER 3 - Mean alpha-sphere radius : 3.8400
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4526
HEADER 5 - Mean B-factor of pocket residues : 0.2396
HEADER 6 - Hydrophobicity Score : 29.1250
HEADER 7 - Polarity Score : 4
HEADER 8 - Amino Acid based volume Score : 5.2500
HEADER 9 - Pocket volume (Monte Carlo) : 208.2513
HEADER 10 - Pocket volume (convex hull) : 5.4189
HEADER 0 - Pocket Score : -0.0721
HEADER 1 - Drug Score : 0.0004
HEADER 2 - Number of alpha spheres : 16
HEADER 3 - Mean alpha-sphere radius : 3.9030
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5159
HEADER 5 - Mean B-factor of pocket residues : 0.4194
HEADER 6 - Hydrophobicity Score : 9.1429
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.7143
HEADER 9 - Pocket volume (Monte Carlo) : 164.2957
HEADER 10 - Pocket volume (convex hull) : 1.8346
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 2.0000
HEADER 13 - Number of apolar alpha sphere : 3
HEADER 14 - Proportion of apolar alpha sphere : 0.1429
ATOM 1985 CB ARG E 256 24.262 -17.409 6.793 0.00 0.00 C 0
ATOM 1995 O PHE E 257 20.433 -19.637 9.226 0.00 0.00 O 0
ATOM 1990 NH1 ARG E 256 26.891 -19.581 8.267 0.00 0.00 N 0
ATOM 2791 OG1 THR I 6 24.715 -14.012 12.684 0.46 6.43 O 0
ATOM 1986 CG ARG E 256 25.556 -16.954 6.135 0.00 0.00 C 0
ATOM 2792 CG2 THR I 6 23.865 -11.906 11.882 0.00 0.00 C 0
ATOM 1994 C PHE E 257 19.881 -18.647 8.717 0.00 0.00 C 0
ATOM 1776 OH TYR E 229 20.502 -13.889 7.143 0.19 4.29 O 0
ATOM 1984 O ARG E 256 21.527 -16.273 6.498 0.35 1.07 O 0
ATOM 1819 OH TYR E 235 20.722 -13.511 11.416 0.59 7.50 O 0
ATOM 1816 CE1 TYR E 235 20.944 -11.609 10.005 0.00 0.00 C 0
ATOM 2003 N PRO E 258 19.173 -17.780 9.368 0.58 1.09 N 0
ATOM 1830 O PRO E 237 24.002 -11.255 4.963 0.00 0.00 O 0
ATOM 1854 CE2 PHE E 239 24.254 -8.709 9.507 0.00 0.00 C 0
ATOM 2004 CA PRO E 258 18.907 -17.890 10.760 0.00 0.00 C 0
HEADER 12 - Local hydrophobic density Score : 5.0000
HEADER 13 - Number of apolar alpha sphere : 6
HEADER 14 - Proportion of apolar alpha sphere : 0.3750
ATOM 1485 CG ARG E 194 19.690 -5.697 -20.692 0.00 0.00 C 0
ATOM 2164 CD2 LEU E 277 19.542 -12.630 -15.688 0.00 0.00 C 0
ATOM 1667 ND2 ASN E 216 15.794 -9.298 -17.169 0.59 8.75 N 0
ATOM 1486 CD ARG E 194 20.788 -6.311 -21.588 0.00 0.00 C 0
ATOM 1666 OD1 ASN E 216 16.657 -8.414 -15.277 0.75 1.07 O 0
ATOM 1665 CG ASN E 216 16.108 -8.274 -16.385 0.00 0.00 C 0
ATOM 1649 CA TYR E 215 19.992 -5.473 -16.064 0.00 0.00 C 0
ATOM 1647 O GLY E 214 22.432 -6.449 -16.569 0.57 5.36 O 0
ATOM 2163 CD1 LEU E 277 21.625 -12.347 -14.336 0.00 0.00 C 0
ATOM 1642 CE LYS E 213 25.372 -10.559 -15.586 0.00 0.00 C 0
ATOM 1603 OE1 GLU E 208 20.528 -8.065 -12.623 0.00 0.00 O 0
ATOM 2162 CG LEU E 277 20.111 -12.180 -14.348 0.00 0.00 C 0
ATOM 1650 C TYR E 215 18.537 -5.168 -16.455 0.00 0.00 C 0
TER
END

63
tests/reference_output/1ATP_out/pockets/pocket18_vert.pqr
View File

@@ -4,40 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 18:
HEADER 0 - Pocket Score : -0.0858
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of V. Vertices : 21
HEADER 3 - Mean alpha-sphere radius : 3.8400
HEADER 4 - Mean alpha-sphere SA : 0.4526
HEADER 5 - Mean B-factor : 0.2396
HEADER 6 - Hydrophobicity Score : 29.1250
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 5.2500
HEADER 9 - Real volume (approximation) : 208.2513
HEADER 0 - Pocket Score : -0.0721
HEADER 1 - Drug Score : 0.0004
HEADER 2 - Number of V. Vertices : 16
HEADER 3 - Mean alpha-sphere radius : 3.9030
HEADER 4 - Mean alpha-sphere SA : 0.5159
HEADER 5 - Mean B-factor : 0.4194
HEADER 6 - Hydrophobicity Score : 9.1429
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.7143
HEADER 9 - Real volume (approximation) : 164.2957
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 2.0000
HEADER 12 - Number of apolar alpha sphere : 3
HEADER 13 - Proportion of apolar alpha sphere : 0.1429
ATOM 1 O STP 18 23.996 -17.991 11.091 0.00 4.35
ATOM 2 C STP 18 24.960 -14.038 8.738 0.00 3.95
ATOM 3 O STP 18 22.931 -16.813 10.494 0.00 3.98
ATOM 4 O STP 18 23.730 -14.416 9.050 0.00 3.79
ATOM 5 O STP 18 23.534 -14.640 9.195 0.00 3.74
ATOM 6 O STP 18 23.541 -14.438 9.194 0.00 3.71
ATOM 7 O STP 18 23.319 -13.996 9.166 0.00 3.47
ATOM 8 O STP 18 23.506 -14.658 9.215 0.00 3.73
ATOM 9 O STP 18 22.772 -16.806 10.680 0.00 3.95
ATOM 10 O STP 18 23.478 -14.756 9.266 0.00 3.71
ATOM 11 O STP 18 22.867 -16.689 10.427 0.00 3.96
ATOM 12 O STP 18 22.668 -16.487 10.105 0.00 3.79
ATOM 13 O STP 18 22.623 -16.471 10.089 0.00 3.76
ATOM 14 O STP 18 22.761 -16.808 10.687 0.00 3.94
ATOM 15 O STP 18 24.040 -13.911 7.306 0.00 3.54
ATOM 16 C STP 18 24.558 -13.610 8.244 0.00 4.08
ATOM 17 O STP 18 24.402 -13.618 8.240 0.00 4.06
ATOM 18 O STP 18 23.982 -13.022 8.288 0.00 3.77
ATOM 19 C STP 18 24.023 -12.020 8.383 0.00 3.50
ATOM 20 O STP 18 22.709 -16.865 10.854 0.00 3.94
ATOM 21 O STP 18 22.701 -16.860 10.841 0.00 3.93
HEADER 11 - Local hydrophobic density Score : 5.0000
HEADER 12 - Number of apolar alpha sphere : 6
HEADER 13 - Proportion of apolar alpha sphere : 0.3750
ATOM 1 C STP 18 19.731 -9.845 -19.131 0.00 4.43
ATOM 2 O STP 18 19.569 -9.317 -17.533 0.00 3.79
ATOM 3 C STP 18 19.614 -8.814 -18.207 0.00 3.99
ATOM 4 C STP 18 20.232 -9.555 -18.715 0.00 4.37
ATOM 5 O STP 18 19.894 -9.360 -18.454 0.00 4.30
ATOM 6 O STP 18 19.659 -8.864 -18.207 0.00 4.03
ATOM 7 C STP 18 22.012 -10.240 -17.683 0.00 3.97
ATOM 8 O STP 18 19.763 -9.200 -17.763 0.00 4.01
ATOM 9 O STP 18 19.665 -8.895 -18.122 0.00 4.01
ATOM 10 O STP 18 19.761 -9.178 -17.610 0.00 3.96
ATOM 11 O STP 18 19.722 -9.037 -17.573 0.00 3.88
ATOM 12 O STP 18 20.063 -9.001 -15.994 0.00 3.53
ATOM 13 C STP 18 21.170 -9.679 -16.504 0.00 3.47
ATOM 14 O STP 18 20.051 -9.115 -16.218 0.00 3.59
ATOM 15 O STP 18 20.074 -9.041 -16.005 0.00 3.55
ATOM 16 C STP 18 19.181 -8.215 -18.208 0.00 3.57
TER
END

61
tests/reference_output/1ATP_out/pockets/pocket19_atm.pdb
View File

@@ -3,40 +3,35 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 19:
HEADER 0 - Pocket Score : -0.0941
HEADER 0 - Pocket Score : -0.0858
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of alpha spheres : 21
HEADER 3 - Mean alpha-sphere radius : 4.0095
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5411
HEADER 5 - Mean B-factor of pocket residues : 0.3519
HEADER 6 - Hydrophobicity Score : 33.3000
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.6000
HEADER 9 - Pocket volume (Monte Carlo) : 263.3120
HEADER 10 - Pocket volume (convex hull) : 11.4160
HEADER 11 - Charge Score : 2
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 1
HEADER 14 - Proportion of apolar alpha sphere : 0.0476
ATOM 2927 N ASP I 24 25.770 9.592 -7.488 0.60 1.09 N 0
ATOM 2931 CB ASP I 24 27.519 10.895 -8.641 0.00 0.00 C 0
ATOM 2933 OD1 ASP I 24 28.705 9.961 -10.427 0.00 0.00 O 0
ATOM 560 CE LYS E 83 27.475 12.261 -12.325 0.00 0.00 C 0
ATOM 2928 CA ASP I 24 27.093 9.595 -7.965 0.00 0.00 C 0
ATOM 570 NE2 GLN E 84 21.084 10.440 -9.253 0.35 5.47 N 0
ATOM 1526 O LEU E 198 23.280 4.019 -9.415 0.52 3.21 O 0
ATOM 2919 C HIS I 23 25.340 8.429 -7.089 0.00 0.00 C 0
ATOM 2918 CA HIS I 23 23.968 8.408 -6.501 0.00 0.00 C 0
ATOM 2912 O ILE I 22 22.002 6.740 -5.606 0.50 2.14 O 0
ATOM 1536 SG CYS E 199 19.889 4.664 -10.584 0.00 0.00 S 0
ATOM 548 O LEU E 82 23.088 12.682 -9.380 0.41 1.07 O 0
ATOM 557 CB LYS E 83 23.916 13.115 -12.297 0.00 0.00 C 0
ATOM 2920 O HIS I 23 26.014 7.407 -7.167 0.27 8.57 O 0
HETATM 1515 CG2 TPO E 197 22.109 5.117 -12.962 0.00 0.00 C 0
ATOM 556 O LYS E 83 21.390 12.223 -12.205 0.29 8.57 O 0
ATOM 596 CE1 HIS E 87 19.137 7.871 -12.339 0.00 0.00 C 0
ATOM 559 CD LYS E 83 26.370 13.031 -13.055 0.00 0.00 C 0
ATOM 1527 CB LEU E 198 25.504 2.342 -10.392 0.00 0.00 C 0
ATOM 1523 N LEU E 198 23.773 2.787 -12.142 0.00 0.00 N 0
HEADER 3 - Mean alpha-sphere radius : 3.8400
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4526
HEADER 5 - Mean B-factor of pocket residues : 0.2396
HEADER 6 - Hydrophobicity Score : 29.1250
HEADER 7 - Polarity Score : 4
HEADER 8 - Amino Acid based volume Score : 5.2500
HEADER 9 - Pocket volume (Monte Carlo) : 208.7422
HEADER 10 - Pocket volume (convex hull) : 5.4189
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 2.0000
HEADER 13 - Number of apolar alpha sphere : 3
HEADER 14 - Proportion of apolar alpha sphere : 0.1429
ATOM 1985 CB ARG E 256 24.262 -17.409 6.793 0.00 0.00 C 0
ATOM 1995 O PHE E 257 20.433 -19.637 9.226 0.00 0.00 O 0
ATOM 1990 NH1 ARG E 256 26.891 -19.581 8.267 0.00 0.00 N 0
ATOM 2791 OG1 THR I 6 24.715 -14.012 12.684 0.46 6.43 O 0
ATOM 1986 CG ARG E 256 25.556 -16.954 6.135 0.00 0.00 C 0
ATOM 2792 CG2 THR I 6 23.865 -11.906 11.882 0.00 0.00 C 0
ATOM 1994 C PHE E 257 19.881 -18.647 8.717 0.00 0.00 C 0
ATOM 1776 OH TYR E 229 20.502 -13.889 7.143 0.19 4.29 O 0
ATOM 1984 O ARG E 256 21.527 -16.273 6.498 0.35 1.07 O 0
ATOM 1819 OH TYR E 235 20.722 -13.511 11.416 0.59 7.50 O 0
ATOM 1816 CE1 TYR E 235 20.944 -11.609 10.005 0.00 0.00 C 0
ATOM 2003 N PRO E 258 19.173 -17.780 9.368 0.58 1.09 N 0
ATOM 1830 O PRO E 237 24.002 -11.255 4.963 0.00 0.00 O 0
ATOM 1854 CE2 PHE E 239 24.254 -8.709 9.507 0.00 0.00 C 0
ATOM 2004 CA PRO E 258 18.907 -17.890 10.760 0.00 0.00 C 0
TER
END

66
tests/reference_output/1ATP_out/pockets/pocket19_vert.pqr
View File

@@ -4,40 +4,40 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 19:
HEADER 0 - Pocket Score : -0.0941
HEADER 0 - Pocket Score : -0.0858
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of V. Vertices : 21
HEADER 3 - Mean alpha-sphere radius : 4.0095
HEADER 4 - Mean alpha-sphere SA : 0.5411
HEADER 5 - Mean B-factor : 0.3519
HEADER 6 - Hydrophobicity Score : 33.3000
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.6000
HEADER 9 - Real volume (approximation) : 263.3120
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 1
HEADER 13 - Proportion of apolar alpha sphere : 0.0476
ATOM 1 O STP 19 25.040 9.651 -11.168 0.00 3.75
ATOM 2 O STP 19 25.268 9.534 -10.955 0.00 3.50
ATOM 3 O STP 19 23.290 7.625 -10.006 0.00 3.65
ATOM 4 O STP 19 21.998 7.158 -8.997 0.00 3.42
ATOM 5 O STP 19 21.767 7.080 -9.018 0.00 3.44
ATOM 6 O STP 19 24.354 9.432 -11.111 0.00 3.89
ATOM 7 O STP 19 24.924 10.086 -10.852 0.00 3.50
ATOM 8 O STP 19 25.153 7.836 -11.282 0.00 4.23
ATOM 9 O STP 19 24.124 8.241 -11.073 0.00 4.17
ATOM 10 O STP 19 23.599 7.744 -10.504 0.00 3.89
ATOM 11 O STP 19 25.034 7.815 -11.334 0.00 4.30
ATOM 12 O STP 19 24.595 7.493 -10.910 0.00 4.00
ATOM 13 O STP 19 24.583 8.688 -11.745 0.00 4.51
ATOM 14 O STP 19 24.433 8.715 -11.668 0.00 4.47
ATOM 15 O STP 19 24.019 8.832 -11.950 0.00 4.30
ATOM 16 O STP 19 22.801 8.729 -12.139 0.00 3.77
ATOM 17 O STP 19 22.207 7.260 -10.194 0.00 3.50
ATOM 18 C STP 19 24.752 8.793 -13.468 0.00 4.56
ATOM 19 O STP 19 26.139 6.551 -11.712 0.00 4.46
ATOM 20 O STP 19 26.177 6.535 -11.779 0.00 4.47
ATOM 21 O STP 19 26.104 6.506 -11.714 0.00 4.41
HEADER 3 - Mean alpha-sphere radius : 3.8400
HEADER 4 - Mean alpha-sphere SA : 0.4526
HEADER 5 - Mean B-factor : 0.2396
HEADER 6 - Hydrophobicity Score : 29.1250
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 5.2500
HEADER 9 - Real volume (approximation) : 208.7422
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 2.0000
HEADER 12 - Number of apolar alpha sphere : 3
HEADER 13 - Proportion of apolar alpha sphere : 0.1429
ATOM 1 O STP 19 23.996 -17.991 11.091 0.00 4.35
ATOM 2 C STP 19 24.960 -14.038 8.738 0.00 3.95
ATOM 3 O STP 19 22.931 -16.813 10.494 0.00 3.98
ATOM 4 O STP 19 23.730 -14.416 9.050 0.00 3.79
ATOM 5 O STP 19 23.534 -14.640 9.195 0.00 3.74
ATOM 6 O STP 19 23.541 -14.438 9.194 0.00 3.71
ATOM 7 O STP 19 23.319 -13.996 9.166 0.00 3.47
ATOM 8 O STP 19 23.506 -14.658 9.215 0.00 3.73
ATOM 9 O STP 19 22.772 -16.806 10.680 0.00 3.95
ATOM 10 O STP 19 23.478 -14.756 9.266 0.00 3.71
ATOM 11 O STP 19 22.867 -16.689 10.427 0.00 3.96
ATOM 12 O STP 19 22.668 -16.487 10.105 0.00 3.79
ATOM 13 O STP 19 22.623 -16.471 10.089 0.00 3.76
ATOM 14 O STP 19 22.761 -16.808 10.687 0.00 3.94
ATOM 15 O STP 19 24.040 -13.911 7.306 0.00 3.54
ATOM 16 C STP 19 24.558 -13.610 8.244 0.00 4.08
ATOM 17 O STP 19 24.402 -13.618 8.240 0.00 4.06
ATOM 18 O STP 19 23.982 -13.022 8.288 0.00 3.77
ATOM 19 C STP 19 24.023 -12.020 8.383 0.00 3.50
ATOM 20 O STP 19 22.709 -16.865 10.854 0.00 3.94
ATOM 21 O STP 19 22.701 -16.860 10.841 0.00 3.93
TER
END

2
tests/reference_output/1ATP_out/pockets/pocket1_atm.pdb
View File

@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.0889
HEADER 6 - Hydrophobicity Score : 21.6296
HEADER 7 - Polarity Score : 14
HEADER 8 - Amino Acid based volume Score : 4.0000
HEADER 9 - Pocket volume (Monte Carlo) : 595.3072
HEADER 9 - Pocket volume (Monte Carlo) : 590.4016
HEADER 10 - Pocket volume (convex hull) : 134.8042
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 38.9500

2
tests/reference_output/1ATP_out/pockets/pocket1_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0889
HEADER 6 - Hydrophobicity Score : 21.6296
HEADER 7 - Polarity Score : 14
HEADER 8 - Volume Score : 4.0000
HEADER 9 - Real volume (approximation) : 595.3072
HEADER 9 - Real volume (approximation) : 590.4016
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 38.9500
HEADER 12 - Number of apolar alpha sphere : 40

42
tests/reference_output/1ATP_out/pockets/pocket20_atm.pdb Normal file
View File

@@ -0,0 +1,42 @@
HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 20:
HEADER 0 - Pocket Score : -0.0941
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of alpha spheres : 21
HEADER 3 - Mean alpha-sphere radius : 4.0095
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5411
HEADER 5 - Mean B-factor of pocket residues : 0.3519
HEADER 6 - Hydrophobicity Score : 33.3000
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.6000
HEADER 9 - Pocket volume (Monte Carlo) : 269.4327
HEADER 10 - Pocket volume (convex hull) : 11.4160
HEADER 11 - Charge Score : 2
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 1
HEADER 14 - Proportion of apolar alpha sphere : 0.0476
ATOM 2927 N ASP I 24 25.770 9.592 -7.488 0.60 1.09 N 0
ATOM 2931 CB ASP I 24 27.519 10.895 -8.641 0.00 0.00 C 0
ATOM 2933 OD1 ASP I 24 28.705 9.961 -10.427 0.00 0.00 O 0
ATOM 560 CE LYS E 83 27.475 12.261 -12.325 0.00 0.00 C 0
ATOM 2928 CA ASP I 24 27.093 9.595 -7.965 0.00 0.00 C 0
ATOM 570 NE2 GLN E 84 21.084 10.440 -9.253 0.35 5.47 N 0
ATOM 1526 O LEU E 198 23.280 4.019 -9.415 0.52 3.21 O 0
ATOM 2919 C HIS I 23 25.340 8.429 -7.089 0.00 0.00 C 0
ATOM 2918 CA HIS I 23 23.968 8.408 -6.501 0.00 0.00 C 0
ATOM 2912 O ILE I 22 22.002 6.740 -5.606 0.50 2.14 O 0
ATOM 1536 SG CYS E 199 19.889 4.664 -10.584 0.00 0.00 S 0
ATOM 548 O LEU E 82 23.088 12.682 -9.380 0.41 1.07 O 0
ATOM 557 CB LYS E 83 23.916 13.115 -12.297 0.00 0.00 C 0
ATOM 2920 O HIS I 23 26.014 7.407 -7.167 0.27 8.57 O 0
HETATM 1515 CG2 TPO E 197 22.109 5.117 -12.962 0.00 0.00 C 0
ATOM 556 O LYS E 83 21.390 12.223 -12.205 0.29 8.57 O 0
ATOM 596 CE1 HIS E 87 19.137 7.871 -12.339 0.00 0.00 C 0
ATOM 559 CD LYS E 83 26.370 13.031 -13.055 0.00 0.00 C 0
ATOM 1527 CB LEU E 198 25.504 2.342 -10.392 0.00 0.00 C 0
ATOM 1523 N LEU E 198 23.773 2.787 -12.142 0.00 0.00 N 0
TER
END

43
tests/reference_output/1ATP_out/pockets/pocket20_vert.pqr Normal file
View File

@@ -0,0 +1,43 @@
HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 20:
HEADER 0 - Pocket Score : -0.0941
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of V. Vertices : 21
HEADER 3 - Mean alpha-sphere radius : 4.0095
HEADER 4 - Mean alpha-sphere SA : 0.5411
HEADER 5 - Mean B-factor : 0.3519
HEADER 6 - Hydrophobicity Score : 33.3000
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.6000
HEADER 9 - Real volume (approximation) : 269.4327
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 1
HEADER 13 - Proportion of apolar alpha sphere : 0.0476
ATOM 1 O STP 20 25.040 9.651 -11.168 0.00 3.75
ATOM 2 O STP 20 25.268 9.534 -10.955 0.00 3.50
ATOM 3 O STP 20 23.290 7.625 -10.006 0.00 3.65
ATOM 4 O STP 20 21.998 7.158 -8.997 0.00 3.42
ATOM 5 O STP 20 21.767 7.080 -9.018 0.00 3.44
ATOM 6 O STP 20 24.354 9.432 -11.111 0.00 3.89
ATOM 7 O STP 20 24.924 10.086 -10.852 0.00 3.50
ATOM 8 O STP 20 25.153 7.836 -11.282 0.00 4.23
ATOM 9 O STP 20 24.124 8.241 -11.073 0.00 4.17
ATOM 10 O STP 20 23.599 7.744 -10.504 0.00 3.89
ATOM 11 O STP 20 25.034 7.815 -11.334 0.00 4.30
ATOM 12 O STP 20 24.595 7.493 -10.910 0.00 4.00
ATOM 13 O STP 20 24.583 8.688 -11.745 0.00 4.51
ATOM 14 O STP 20 24.433 8.715 -11.668 0.00 4.47
ATOM 15 O STP 20 24.019 8.832 -11.950 0.00 4.30
ATOM 16 O STP 20 22.801 8.729 -12.139 0.00 3.77
ATOM 17 O STP 20 22.207 7.260 -10.194 0.00 3.50
ATOM 18 C STP 20 24.752 8.793 -13.468 0.00 4.56
ATOM 19 O STP 20 26.139 6.551 -11.712 0.00 4.46
ATOM 20 O STP 20 26.177 6.535 -11.779 0.00 4.47
ATOM 21 O STP 20 26.104 6.506 -11.714 0.00 4.41
TER
END

2
tests/reference_output/1ATP_out/pockets/pocket2_atm.pdb
View File

@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2726
HEADER 6 - Hydrophobicity Score : 68.8750
HEADER 7 - Polarity Score : 3
HEADER 8 - Amino Acid based volume Score : 5.2500
HEADER 9 - Pocket volume (Monte Carlo) : 77.3209
HEADER 9 - Pocket volume (Monte Carlo) : 78.4534
HEADER 10 - Pocket volume (convex hull) : 0.4010
HEADER 11 - Charge Score : 2
HEADER 12 - Local hydrophobic density Score : 17.0000

2
tests/reference_output/1ATP_out/pockets/pocket2_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2726
HEADER 6 - Hydrophobicity Score : 68.8750
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 5.2500
HEADER 9 - Real volume (approximation) : 77.3209
HEADER 9 - Real volume (approximation) : 78.4534
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 17.0000
HEADER 12 - Number of apolar alpha sphere : 18

2
tests/reference_output/1ATP_out/pockets/pocket3_atm.pdb
View File

@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.1487
HEADER 6 - Hydrophobicity Score : 21.3000
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 5.0000
HEADER 9 - Pocket volume (Monte Carlo) : 251.3061
HEADER 9 - Pocket volume (Monte Carlo) : 245.3520
HEADER 10 - Pocket volume (convex hull) : 9.3769
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 7.0000

2
tests/reference_output/1ATP_out/pockets/pocket3_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1487
HEADER 6 - Hydrophobicity Score : 21.3000
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 5.0000
HEADER 9 - Real volume (approximation) : 251.3061
HEADER 9 - Real volume (approximation) : 245.3520
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 7.0000
HEADER 12 - Number of apolar alpha sphere : 8

70
tests/reference_output/1ATP_out/pockets/pocket4_atm.pdb
View File

@@ -3,36 +3,46 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 4:
HEADER 0 - Pocket Score : 0.0820
HEADER 1 - Drug Score : 0.0006
HEADER 2 - Number of alpha spheres : 17
HEADER 3 - Mean alpha-sphere radius : 3.6030
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4001
HEADER 5 - Mean B-factor of pocket residues : 0.0000
HEADER 6 - Hydrophobicity Score : 42.3636
HEADER 7 - Polarity Score : 4
HEADER 8 - Amino Acid based volume Score : 4.0909
HEADER 9 - Pocket volume (Monte Carlo) : 114.7960
HEADER 10 - Pocket volume (convex hull) : 2.2427
HEADER 0 - Pocket Score : 0.1091
HEADER 1 - Drug Score : 0.0011
HEADER 2 - Number of alpha spheres : 22
HEADER 3 - Mean alpha-sphere radius : 4.0522
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6054
HEADER 5 - Mean B-factor of pocket residues : 0.4438
HEADER 6 - Hydrophobicity Score : 8.8462
HEADER 7 - Polarity Score : 8
HEADER 8 - Amino Acid based volume Score : 4.2308
HEADER 9 - Pocket volume (Monte Carlo) : 348.1119
HEADER 10 - Pocket volume (convex hull) : 14.9748
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 4.0000
HEADER 13 - Number of apolar alpha sphere : 5
HEADER 14 - Proportion of apolar alpha sphere : 0.2941
ATOM 1245 CA ARG E 165 14.814 -0.287 -8.335 0.00 0.00 C 0
ATOM 1686 CB VAL E 219 17.393 -5.524 -10.220 0.00 0.00 C 0
ATOM 1612 CD1 ILE E 209 20.583 -3.041 -9.258 0.00 0.00 C 0
ATOM 1685 O VAL E 219 15.724 -6.452 -7.582 0.62 3.21 O 0
ATOM 1688 CG2 VAL E 219 16.449 -4.471 -10.833 0.00 0.00 C 0
ATOM 1695 OD1 ASP E 220 12.980 -3.453 -8.516 0.59 3.21 O 0
ATOM 1729 CB ALA E 223 15.297 -5.551 -4.153 0.00 0.00 C 0
ATOM 1247 O ARG E 165 15.996 0.577 -6.414 0.42 8.57 O 0
ATOM 1583 CD2 LEU E 205 21.487 -1.300 -5.351 0.00 0.00 C 0
ATOM 1534 O CYS E 199 20.416 0.681 -8.038 0.52 1.07 O 0
ATOM 1567 O TYR E 204 19.201 -4.777 -3.931 0.42 3.21 O 0
ATOM 1568 CB TYR E 204 18.169 -3.106 -1.552 0.00 0.00 C 0
ATOM 1541 N THR E 201 20.126 1.181 -3.203 0.32 2.19 N 0
ATOM 1538 CA GLY E 200 19.720 1.639 -5.452 0.00 0.00 C 0
ATOM 1263 N LEU E 167 13.718 -0.744 -3.462 0.00 0.00 N 0
ATOM 1246 C ARG E 165 14.898 0.347 -6.945 0.00 0.00 C 0
HEADER 12 - Local hydrophobic density Score : 5.0000
HEADER 13 - Number of apolar alpha sphere : 6
HEADER 14 - Proportion of apolar alpha sphere : 0.2727
ATOM 309 O GLY E 52 18.223 12.904 1.426 0.00 0.00 O 0
ATOM 330 O GLY E 55 14.729 14.598 1.098 0.00 0.00 O 0
ATOM 304 OG1 THR E 51 15.944 14.681 4.769 0.00 0.00 O 0
ATOM 521 NZ LYS E 78 20.649 16.599 -0.867 0.21 4.37 N 0
ATOM 2648 CD1 ILE E 335 11.727 24.114 3.014 0.00 0.00 C 0
ATOM 2647 CG2 ILE E 335 10.550 26.263 0.508 0.00 0.00 C 0
ATOM 831 ND2 ASN E 115 12.293 25.406 -3.370 0.55 1.09 N 0
ATOM 477 CG2 ILE E 73 11.117 21.494 -1.628 0.00 0.00 C 0
ATOM 2649 N ARG E 336 13.118 27.889 0.582 0.00 0.00 N 0
ATOM 340 NH1 ARG E 56 14.550 20.184 4.336 0.00 0.00 N 0
ATOM 2635 O GLU E 334 14.331 26.131 3.608 0.51 3.21 O 0
ATOM 2627 CB GLU E 333 15.915 22.401 5.926 0.00 0.00 C 0
ATOM 2659 NH2 ARG E 336 17.338 26.295 4.591 0.52 3.28 N 0
ATOM 329 C GLY E 55 14.286 15.376 0.253 0.00 0.00 C 0
ATOM 328 CA GLY E 55 14.897 15.583 -1.082 0.00 0.00 C 0
ATOM 520 CE LYS E 78 19.997 17.773 -1.474 0.00 0.00 C 0
ATOM 335 CB ARG E 56 13.027 17.288 2.478 0.00 0.00 C 0
ATOM 2631 OE2 GLU E 333 16.987 19.040 5.884 0.00 0.00 O 0
ATOM 319 O PHE E 54 17.192 16.071 -2.246 0.00 0.00 O 0
ATOM 830 OD1 ASN E 115 14.070 24.389 -4.295 0.00 0.00 O 0
ATOM 487 N ASP E 75 15.327 20.402 -4.473 0.00 0.00 N 0
ATOM 491 CB ASP E 75 17.237 21.958 -3.927 0.00 0.00 C 0
ATOM 337 CD ARG E 56 12.800 19.652 2.652 0.00 0.00 C 0
ATOM 474 O ILE E 73 12.604 18.077 -2.062 0.72 2.14 O 0
ATOM 331 N ARG E 56 13.263 16.163 0.423 0.00 0.00 N 0
ATOM 336 CG ARG E 56 12.385 18.520 1.875 0.00 0.00 C 0
TER
END

65
tests/reference_output/1ATP_out/pockets/pocket4_vert.pqr
View File

@@ -4,36 +4,41 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 4:
HEADER 0 - Pocket Score : 0.0820
HEADER 1 - Drug Score : 0.0006
HEADER 2 - Number of V. Vertices : 17
HEADER 3 - Mean alpha-sphere radius : 3.6030
HEADER 4 - Mean alpha-sphere SA : 0.4001
HEADER 5 - Mean B-factor : 0.0000
HEADER 6 - Hydrophobicity Score : 42.3636
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 4.0909
HEADER 9 - Real volume (approximation) : 114.7960
HEADER 0 - Pocket Score : 0.1091
HEADER 1 - Drug Score : 0.0011
HEADER 2 - Number of V. Vertices : 22
HEADER 3 - Mean alpha-sphere radius : 4.0522
HEADER 4 - Mean alpha-sphere SA : 0.6054
HEADER 5 - Mean B-factor : 0.4438
HEADER 6 - Hydrophobicity Score : 8.8462
HEADER 7 - Polarity Score : 8
HEADER 8 - Volume Score : 4.2308
HEADER 9 - Real volume (approximation) : 348.1119
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5
HEADER 13 - Proportion of apolar alpha sphere : 0.2941
ATOM 1 C STP 4 17.284 -3.003 -7.392 0.00 3.79
ATOM 2 C STP 4 17.140 -3.037 -7.495 0.00 3.70
ATOM 3 C STP 4 17.287 -2.942 -7.558 0.00 3.71
ATOM 4 O STP 4 15.862 -3.114 -6.582 0.00 3.49
ATOM 5 O STP 4 18.410 -1.869 -6.831 0.00 3.46
ATOM 6 O STP 4 18.093 -1.568 -4.665 0.00 3.47
ATOM 7 O STP 4 18.176 -2.391 -6.545 0.00 3.68
ATOM 8 O STP 4 18.178 -1.260 -4.556 0.00 3.40
ATOM 9 O STP 4 18.146 -1.324 -4.503 0.00 3.45
ATOM 10 O STP 4 17.446 -3.009 -6.936 0.00 3.90
ATOM 11 O STP 4 17.338 -2.967 -7.164 0.00 3.86
ATOM 12 O STP 4 16.971 -3.071 -6.456 0.00 3.78
ATOM 13 O STP 4 16.372 -3.033 -6.540 0.00 3.63
ATOM 14 O STP 4 16.616 -2.342 -4.591 0.00 3.50
ATOM 15 O STP 4 16.735 -2.388 -4.679 0.00 3.51
ATOM 16 C STP 4 16.003 -2.925 -6.361 0.00 3.50
ATOM 17 C STP 4 15.537 -2.940 -6.326 0.00 3.41
HEADER 11 - Local hydrophobic density Score : 5.0000
HEADER 12 - Number of apolar alpha sphere : 6
HEADER 13 - Proportion of apolar alpha sphere : 0.2727
ATOM 1 O STP 4 17.904 16.846 2.034 0.00 4.00
ATOM 2 C STP 4 13.212 24.010 -0.223 0.00 3.56
ATOM 3 O STP 4 13.590 24.333 -0.124 0.00 3.66
ATOM 4 O STP 4 16.890 22.935 1.418 0.00 4.64
ATOM 5 C STP 4 16.767 18.684 1.078 0.00 4.22
ATOM 6 C STP 4 16.715 18.704 1.057 0.00 4.20
ATOM 7 O STP 4 17.342 17.855 1.830 0.00 4.24
ATOM 8 O STP 4 17.041 17.846 1.980 0.00 4.08
ATOM 9 O STP 4 16.580 19.060 0.747 0.00 4.27
ATOM 10 O STP 4 17.635 17.024 1.403 0.00 3.80
ATOM 11 O STP 4 17.395 17.419 1.401 0.00 3.89
ATOM 12 C STP 4 16.900 18.376 1.091 0.00 4.07
ATOM 13 O STP 4 17.782 16.444 1.256 0.00 3.57
ATOM 14 O STP 4 14.632 22.244 -1.461 0.00 3.60
ATOM 15 O STP 4 14.379 23.675 -0.187 0.00 4.18
ATOM 16 C STP 4 16.642 20.313 0.285 0.00 4.56
ATOM 17 O STP 4 15.401 22.803 0.789 0.00 4.49
ATOM 18 O STP 4 14.950 20.959 -0.498 0.00 4.03
ATOM 19 O STP 4 16.062 19.544 -0.072 0.00 4.25
ATOM 20 O STP 4 16.188 19.842 -0.177 0.00 4.42
ATOM 21 C STP 4 16.044 18.633 0.739 0.00 3.73
ATOM 22 O STP 4 15.502 19.054 -0.011 0.00 3.68
TER
END

59
tests/reference_output/1ATP_out/pockets/pocket5_atm.pdb
View File

@@ -3,34 +3,35 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 5:
HEADER 0 - Pocket Score : 0.0798
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of alpha spheres : 15
HEADER 3 - Mean alpha-sphere radius : 3.6298
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.3583
HEADER 5 - Mean B-factor of pocket residues : 0.0294
HEADER 6 - Hydrophobicity Score : 19.9000
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.2000
HEADER 9 - Pocket volume (Monte Carlo) : 111.6578
HEADER 10 - Pocket volume (convex hull) : 2.3995
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 1.0000
HEADER 13 - Number of apolar alpha sphere : 2
HEADER 14 - Proportion of apolar alpha sphere : 0.1333
ATOM 321 CG PHE E 54 17.995 12.178 -4.417 0.00 0.00 C 0
ATOM 569 OE1 GLN E 84 18.789 10.413 -9.405 0.00 0.00 O 0
ATOM 323 CD2 PHE E 54 17.672 10.850 -4.138 0.00 0.00 C 0
ATOM 628 OE1 GLU E 91 11.799 11.798 -7.613 0.61 4.29 O 0
ATOM 320 CB PHE E 54 17.100 13.280 -3.954 0.00 0.00 C 0
ATOM 470 NZ LYS E 72 11.886 11.415 -3.274 0.62 1.09 N 0
ATOM 1421 CA GLY E 186 12.913 8.374 -7.628 0.00 0.00 C 0
ATOM 1407 OD1 ASP E 184 12.373 7.897 -4.139 0.00 0.00 O 0
ATOM 603 OG1 THR E 88 14.838 14.429 -9.929 0.79 2.14 O 0
ATOM 485 CD1 LEU E 74 13.945 15.900 -4.565 0.00 0.00 C 0
ATOM 566 CB GLN E 84 18.752 13.052 -9.731 0.00 0.00 C 0
ATOM 1423 O GLY E 186 14.353 8.217 -9.471 0.00 0.00 O 0
ATOM 592 CB HIS E 87 16.234 9.885 -11.768 0.00 0.00 C 0
ATOM 1432 CE1 PHE E 187 17.677 7.326 -7.166 0.00 0.00 C 0
HEADER 0 - Pocket Score : 0.0990
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of alpha spheres : 22
HEADER 3 - Mean alpha-sphere radius : 3.8005
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4136
HEADER 5 - Mean B-factor of pocket residues : 0.1988
HEADER 6 - Hydrophobicity Score : 53.5556
HEADER 7 - Polarity Score : 3
HEADER 8 - Amino Acid based volume Score : 4.6667
HEADER 9 - Pocket volume (Monte Carlo) : 191.7486
HEADER 10 - Pocket volume (convex hull) : 3.2029
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 1
HEADER 14 - Proportion of apolar alpha sphere : 0.0455
ATOM 683 O VAL E 98 -1.548 5.638 -10.652 0.00 0.00 O 0
ATOM 751 O LEU E 106 -1.526 12.712 -7.346 0.53 5.36 O 0
ATOM 669 O GLN E 96 -1.095 9.562 -12.379 0.38 8.57 O 0
ATOM 694 ND2 ASN E 99 -4.994 4.655 -8.679 0.44 7.66 N 0
ATOM 744 CG LYS E 105 -3.554 7.695 -4.276 0.00 0.00 C 0
ATOM 735 O VAL E 104 0.854 6.823 -5.094 0.68 2.14 O 0
ATOM 727 O LEU E 103 -0.468 4.251 -3.772 0.59 1.07 O 0
ATOM 698 O PHE E 100 -2.637 1.775 -5.548 0.62 2.14 O 0
ATOM 743 CB LYS E 105 -2.683 8.936 -4.202 0.00 0.00 C 0
ATOM 748 N LEU E 106 -0.319 10.587 -5.784 0.55 3.28 N 0
ATOM 661 O LEU E 95 1.522 8.309 -10.196 0.39 1.07 O 0
ATOM 695 N PHE E 100 -2.598 1.813 -8.277 0.00 0.00 N 0
ATOM 688 CA ASN E 99 -2.921 3.314 -10.023 0.00 0.00 C 0
ATOM 728 CB LEU E 103 1.213 2.937 -5.870 0.00 0.00 C 0
ATOM 740 CA LYS E 105 -1.217 8.740 -4.554 0.00 0.00 C 0
TER
END

65
tests/reference_output/1ATP_out/pockets/pocket5_vert.pqr
View File

@@ -4,34 +4,41 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 5:
HEADER 0 - Pocket Score : 0.0798
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of V. Vertices : 15
HEADER 3 - Mean alpha-sphere radius : 3.6298
HEADER 4 - Mean alpha-sphere SA : 0.3583
HEADER 5 - Mean B-factor : 0.0294
HEADER 6 - Hydrophobicity Score : 19.9000
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.2000
HEADER 9 - Real volume (approximation) : 111.6578
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2
HEADER 13 - Proportion of apolar alpha sphere : 0.1333
ATOM 1 O STP 5 15.640 11.395 -7.384 0.00 3.87
ATOM 2 O STP 5 14.547 11.507 -5.506 0.00 3.47
ATOM 3 C STP 5 15.133 11.716 -6.441 0.00 3.54
ATOM 4 O STP 5 14.464 10.763 -5.571 0.00 3.51
ATOM 5 O STP 5 14.467 10.370 -5.296 0.00 3.44
ATOM 6 O STP 5 14.848 13.223 -6.639 0.00 3.50
ATOM 7 O STP 5 15.418 12.203 -7.050 0.00 3.68
ATOM 8 O STP 5 15.660 11.576 -7.445 0.00 3.87
ATOM 9 O STP 5 16.047 11.948 -7.515 0.00 3.67
ATOM 10 O STP 5 15.521 11.388 -7.841 0.00 3.75
ATOM 11 O STP 5 15.570 11.317 -8.748 0.00 3.41
ATOM 12 O STP 5 15.604 11.206 -7.376 0.00 3.86
ATOM 13 O STP 5 15.544 11.122 -7.297 0.00 3.82
ATOM 14 O STP 5 15.979 10.444 -7.233 0.00 3.55
ATOM 15 C STP 5 15.792 10.270 -7.031 0.00 3.50
HEADER 0 - Pocket Score : 0.0990
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of V. Vertices : 22
HEADER 3 - Mean alpha-sphere radius : 3.8005
HEADER 4 - Mean alpha-sphere SA : 0.4136
HEADER 5 - Mean B-factor : 0.1988
HEADER 6 - Hydrophobicity Score : 53.5556
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 4.6667
HEADER 9 - Real volume (approximation) : 191.7486
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 1
HEADER 13 - Proportion of apolar alpha sphere : 0.0455
ATOM 1 O STP 5 -3.903 9.091 -8.804 0.00 4.57
ATOM 2 O STP 5 -3.754 8.992 -8.593 0.00 4.51
ATOM 3 O STP 5 -2.044 6.009 -7.092 0.00 3.61
ATOM 4 O STP 5 -2.612 5.104 -6.282 0.00 3.41
ATOM 5 O STP 5 -2.076 5.517 -6.742 0.00 3.61
ATOM 6 O STP 5 -1.785 5.216 -7.035 0.00 3.65
ATOM 7 O STP 5 -3.701 8.983 -8.573 0.00 4.49
ATOM 8 O STP 5 -3.246 8.932 -8.467 0.00 4.30
ATOM 9 O STP 5 -1.423 9.628 -8.928 0.00 3.47
ATOM 10 O STP 5 -2.819 9.025 -8.670 0.00 4.13
ATOM 11 O STP 5 -1.924 8.885 -8.753 0.00 3.78
ATOM 12 O STP 5 -1.997 4.980 -6.859 0.00 3.52
ATOM 13 O STP 5 -1.773 5.141 -7.052 0.00 3.64
ATOM 14 O STP 5 -1.816 5.091 -7.152 0.00 3.55
ATOM 15 O STP 5 -1.491 5.021 -7.121 0.00 3.59
ATOM 16 O STP 5 -1.417 4.986 -7.145 0.00 3.57
ATOM 17 O STP 5 -1.425 4.982 -7.131 0.00 3.57
ATOM 18 O STP 5 -2.908 8.645 -8.261 0.00 4.08
ATOM 19 O STP 5 -1.967 6.532 -7.237 0.00 3.55
ATOM 20 C STP 5 -2.911 8.402 -8.137 0.00 3.98
ATOM 21 O STP 5 -1.038 7.720 -7.892 0.00 3.49
ATOM 22 O STP 5 -1.266 8.004 -8.024 0.00 3.55
TER
END

60
tests/reference_output/1ATP_out/pockets/pocket6_atm.pdb
View File

@@ -3,34 +3,36 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 6:
HEADER 0 - Pocket Score : 0.0703
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of alpha spheres : 16
HEADER 3 - Mean alpha-sphere radius : 3.8767
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4246
HEADER 5 - Mean B-factor of pocket residues : 0.2188
HEADER 6 - Hydrophobicity Score : 53.5556
HEADER 7 - Polarity Score : 3
HEADER 8 - Amino Acid based volume Score : 4.6667
HEADER 9 - Pocket volume (Monte Carlo) : 193.5761
HEADER 10 - Pocket volume (convex hull) : 3.0065
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 1
HEADER 14 - Proportion of apolar alpha sphere : 0.0625
ATOM 683 O VAL E 98 -1.548 5.638 -10.652 0.00 0.00 O 0
ATOM 751 O LEU E 106 -1.526 12.712 -7.346 0.53 5.36 O 0
ATOM 669 O GLN E 96 -1.095 9.562 -12.379 0.38 8.57 O 0
ATOM 694 ND2 ASN E 99 -4.994 4.655 -8.679 0.38 7.66 N 0
ATOM 744 CG LYS E 105 -3.554 7.695 -4.276 0.00 0.00 C 0
ATOM 727 O LEU E 103 -0.468 4.251 -3.772 0.61 1.07 O 0
ATOM 698 O PHE E 100 -2.637 1.775 -5.548 0.25 2.14 O 0
ATOM 743 CB LYS E 105 -2.683 8.936 -4.202 0.00 0.00 C 0
ATOM 748 N LEU E 106 -0.319 10.587 -5.784 0.55 3.28 N 0
ATOM 661 O LEU E 95 1.522 8.309 -10.196 0.39 1.07 O 0
ATOM 695 N PHE E 100 -2.598 1.813 -8.277 0.00 0.00 N 0
ATOM 735 O VAL E 104 0.854 6.823 -5.094 0.68 2.14 O 0
ATOM 728 CB LEU E 103 1.213 2.937 -5.870 0.00 0.00 C 0
ATOM 740 CA LYS E 105 -1.217 8.740 -4.554 0.00 0.00 C 0
HEADER 0 - Pocket Score : 0.0820
HEADER 1 - Drug Score : 0.0006
HEADER 2 - Number of alpha spheres : 17
HEADER 3 - Mean alpha-sphere radius : 3.6030
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4001
HEADER 5 - Mean B-factor of pocket residues : 0.0000
HEADER 6 - Hydrophobicity Score : 42.3636
HEADER 7 - Polarity Score : 4
HEADER 8 - Amino Acid based volume Score : 4.0909
HEADER 9 - Pocket volume (Monte Carlo) : 113.8652
HEADER 10 - Pocket volume (convex hull) : 2.2427
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 4.0000
HEADER 13 - Number of apolar alpha sphere : 5
HEADER 14 - Proportion of apolar alpha sphere : 0.2941
ATOM 1245 CA ARG E 165 14.814 -0.287 -8.335 0.00 0.00 C 0
ATOM 1686 CB VAL E 219 17.393 -5.524 -10.220 0.00 0.00 C 0
ATOM 1612 CD1 ILE E 209 20.583 -3.041 -9.258 0.00 0.00 C 0
ATOM 1685 O VAL E 219 15.724 -6.452 -7.582 0.62 3.21 O 0
ATOM 1688 CG2 VAL E 219 16.449 -4.471 -10.833 0.00 0.00 C 0
ATOM 1695 OD1 ASP E 220 12.980 -3.453 -8.516 0.59 3.21 O 0
ATOM 1729 CB ALA E 223 15.297 -5.551 -4.153 0.00 0.00 C 0
ATOM 1247 O ARG E 165 15.996 0.577 -6.414 0.42 8.57 O 0
ATOM 1583 CD2 LEU E 205 21.487 -1.300 -5.351 0.00 0.00 C 0
ATOM 1534 O CYS E 199 20.416 0.681 -8.038 0.52 1.07 O 0
ATOM 1567 O TYR E 204 19.201 -4.777 -3.931 0.42 3.21 O 0
ATOM 1568 CB TYR E 204 18.169 -3.106 -1.552 0.00 0.00 C 0
ATOM 1541 N THR E 201 20.126 1.181 -3.203 0.32 2.19 N 0
ATOM 1538 CA GLY E 200 19.720 1.639 -5.452 0.00 0.00 C 0
ATOM 1263 N LEU E 167 13.718 -0.744 -3.462 0.00 0.00 N 0
ATOM 1246 C ARG E 165 14.898 0.347 -6.945 0.00 0.00 C 0
TER
END

61
tests/reference_output/1ATP_out/pockets/pocket6_vert.pqr
View File

@@ -4,35 +4,36 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 6:
HEADER 0 - Pocket Score : 0.0703
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of V. Vertices : 16
HEADER 3 - Mean alpha-sphere radius : 3.8767
HEADER 4 - Mean alpha-sphere SA : 0.4246
HEADER 5 - Mean B-factor : 0.2188
HEADER 6 - Hydrophobicity Score : 53.5556
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 4.6667
HEADER 9 - Real volume (approximation) : 193.5761
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 1
HEADER 13 - Proportion of apolar alpha sphere : 0.0625
ATOM 1 O STP 6 -3.903 9.091 -8.804 0.00 4.57
ATOM 2 O STP 6 -3.754 8.992 -8.593 0.00 4.51
ATOM 3 O STP 6 -2.612 5.104 -6.282 0.00 3.41
ATOM 4 O STP 6 -3.701 8.983 -8.573 0.00 4.49
ATOM 5 O STP 6 -3.246 8.932 -8.467 0.00 4.30
ATOM 6 O STP 6 -1.423 9.628 -8.928 0.00 3.47
ATOM 7 O STP 6 -2.819 9.025 -8.670 0.00 4.13
ATOM 8 O STP 6 -1.924 8.885 -8.753 0.00 3.78
ATOM 9 O STP 6 -1.491 5.021 -7.121 0.00 3.59
ATOM 10 O STP 6 -1.417 4.986 -7.145 0.00 3.57
ATOM 11 O STP 6 -1.425 4.982 -7.131 0.00 3.57
ATOM 12 O STP 6 -2.908 8.645 -8.261 0.00 4.08
ATOM 13 O STP 6 -1.967 6.532 -7.237 0.00 3.55
ATOM 14 C STP 6 -2.911 8.402 -8.137 0.00 3.98
ATOM 15 O STP 6 -1.038 7.720 -7.892 0.00 3.49
ATOM 16 O STP 6 -1.266 8.004 -8.024 0.00 3.55
HEADER 0 - Pocket Score : 0.0820
HEADER 1 - Drug Score : 0.0006
HEADER 2 - Number of V. Vertices : 17
HEADER 3 - Mean alpha-sphere radius : 3.6030
HEADER 4 - Mean alpha-sphere SA : 0.4001
HEADER 5 - Mean B-factor : 0.0000
HEADER 6 - Hydrophobicity Score : 42.3636
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 4.0909
HEADER 9 - Real volume (approximation) : 113.8652
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5
HEADER 13 - Proportion of apolar alpha sphere : 0.2941
ATOM 1 C STP 6 17.284 -3.003 -7.392 0.00 3.79
ATOM 2 C STP 6 17.140 -3.037 -7.495 0.00 3.70
ATOM 3 C STP 6 17.287 -2.942 -7.558 0.00 3.71
ATOM 4 O STP 6 15.862 -3.114 -6.582 0.00 3.49
ATOM 5 O STP 6 18.410 -1.869 -6.831 0.00 3.46
ATOM 6 O STP 6 18.093 -1.568 -4.665 0.00 3.47
ATOM 7 O STP 6 18.176 -2.391 -6.545 0.00 3.68
ATOM 8 O STP 6 18.178 -1.260 -4.556 0.00 3.40
ATOM 9 O STP 6 18.146 -1.324 -4.503 0.00 3.45
ATOM 10 O STP 6 17.446 -3.009 -6.936 0.00 3.90
ATOM 11 O STP 6 17.338 -2.967 -7.164 0.00 3.86
ATOM 12 O STP 6 16.971 -3.071 -6.456 0.00 3.78
ATOM 13 O STP 6 16.372 -3.033 -6.540 0.00 3.63
ATOM 14 O STP 6 16.616 -2.342 -4.591 0.00 3.50
ATOM 15 O STP 6 16.735 -2.388 -4.679 0.00 3.51
ATOM 16 C STP 6 16.003 -2.925 -6.361 0.00 3.50
ATOM 17 C STP 6 15.537 -2.940 -6.326 0.00 3.41
TER
END

66
tests/reference_output/1ATP_out/pockets/pocket7_atm.pdb
View File

@@ -3,44 +3,34 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 7:
HEADER 0 - Pocket Score : 0.0574
HEADER 1 - Drug Score : 0.0006
HEADER 2 - Number of alpha spheres : 19
HEADER 3 - Mean alpha-sphere radius : 4.0883
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6055
HEADER 5 - Mean B-factor of pocket residues : 0.4633
HEADER 6 - Hydrophobicity Score : 8.8462
HEADER 7 - Polarity Score : 8
HEADER 8 - Amino Acid based volume Score : 4.2308
HEADER 9 - Pocket volume (Monte Carlo) : 342.0850
HEADER 10 - Pocket volume (convex hull) : 11.1916
HEADER 0 - Pocket Score : 0.0798
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of alpha spheres : 15
HEADER 3 - Mean alpha-sphere radius : 3.6298
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.3583
HEADER 5 - Mean B-factor of pocket residues : 0.0294
HEADER 6 - Hydrophobicity Score : 19.9000
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.2000
HEADER 9 - Pocket volume (Monte Carlo) : 111.7776
HEADER 10 - Pocket volume (convex hull) : 2.3995
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 4.0000
HEADER 13 - Number of apolar alpha sphere : 5
HEADER 14 - Proportion of apolar alpha sphere : 0.2632
ATOM 309 O GLY E 52 18.223 12.904 1.426 0.00 0.00 O 0
ATOM 330 O GLY E 55 14.729 14.598 1.098 0.00 0.00 O 0
ATOM 304 OG1 THR E 51 15.944 14.681 4.769 0.00 0.00 O 0
ATOM 521 NZ LYS E 78 20.649 16.599 -0.867 0.21 4.37 N 0
ATOM 340 NH1 ARG E 56 14.550 20.184 4.336 0.00 0.00 N 0
ATOM 2635 O GLU E 334 14.331 26.131 3.608 0.51 3.21 O 0
ATOM 2627 CB GLU E 333 15.915 22.401 5.926 0.00 0.00 C 0
ATOM 2659 NH2 ARG E 336 17.338 26.295 4.591 0.52 3.28 N 0
ATOM 329 C GLY E 55 14.286 15.376 0.253 0.00 0.00 C 0
ATOM 328 CA GLY E 55 14.897 15.583 -1.082 0.00 0.00 C 0
ATOM 520 CE LYS E 78 19.997 17.773 -1.474 0.00 0.00 C 0
ATOM 335 CB ARG E 56 13.027 17.288 2.478 0.00 0.00 C 0
ATOM 2631 OE2 GLU E 333 16.987 19.040 5.884 0.00 0.00 O 0
ATOM 319 O PHE E 54 17.192 16.071 -2.246 0.00 0.00 O 0
ATOM 830 OD1 ASN E 115 14.070 24.389 -4.295 0.00 0.00 O 0
ATOM 487 N ASP E 75 15.327 20.402 -4.473 0.00 0.00 N 0
ATOM 491 CB ASP E 75 17.237 21.958 -3.927 0.00 0.00 C 0
ATOM 477 CG2 ILE E 73 11.117 21.494 -1.628 0.00 0.00 C 0
ATOM 2648 CD1 ILE E 335 11.727 24.114 3.014 0.00 0.00 C 0
ATOM 831 ND2 ASN E 115 12.293 25.406 -3.370 0.55 1.09 N 0
ATOM 337 CD ARG E 56 12.800 19.652 2.652 0.00 0.00 C 0
ATOM 474 O ILE E 73 12.604 18.077 -2.062 0.72 2.14 O 0
ATOM 331 N ARG E 56 13.263 16.163 0.423 0.00 0.00 N 0
ATOM 336 CG ARG E 56 12.385 18.520 1.875 0.00 0.00 C 0
HEADER 12 - Local hydrophobic density Score : 1.0000
HEADER 13 - Number of apolar alpha sphere : 2
HEADER 14 - Proportion of apolar alpha sphere : 0.1333
ATOM 321 CG PHE E 54 17.995 12.178 -4.417 0.00 0.00 C 0
ATOM 569 OE1 GLN E 84 18.789 10.413 -9.405 0.00 0.00 O 0
ATOM 323 CD2 PHE E 54 17.672 10.850 -4.138 0.00 0.00 C 0
ATOM 628 OE1 GLU E 91 11.799 11.798 -7.613 0.61 4.29 O 0
ATOM 320 CB PHE E 54 17.100 13.280 -3.954 0.00 0.00 C 0
ATOM 470 NZ LYS E 72 11.886 11.415 -3.274 0.62 1.09 N 0
ATOM 1421 CA GLY E 186 12.913 8.374 -7.628 0.00 0.00 C 0
ATOM 1407 OD1 ASP E 184 12.373 7.897 -4.139 0.00 0.00 O 0
ATOM 603 OG1 THR E 88 14.838 14.429 -9.929 0.79 2.14 O 0
ATOM 485 CD1 LEU E 74 13.945 15.900 -4.565 0.00 0.00 C 0
ATOM 566 CB GLN E 84 18.752 13.052 -9.731 0.00 0.00 C 0
ATOM 1423 O GLY E 186 14.353 8.217 -9.471 0.00 0.00 O 0
ATOM 592 CB HIS E 87 16.234 9.885 -11.768 0.00 0.00 C 0
ATOM 1432 CE1 PHE E 187 17.677 7.326 -7.166 0.00 0.00 C 0
TER
END

60
tests/reference_output/1ATP_out/pockets/pocket7_vert.pqr
View File

@@ -4,38 +4,34 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 7:
HEADER 0 - Pocket Score : 0.0574
HEADER 1 - Drug Score : 0.0006
HEADER 2 - Number of V. Vertices : 19
HEADER 3 - Mean alpha-sphere radius : 4.0883
HEADER 4 - Mean alpha-sphere SA : 0.6055
HEADER 5 - Mean B-factor : 0.4633
HEADER 6 - Hydrophobicity Score : 8.8462
HEADER 7 - Polarity Score : 8
HEADER 8 - Volume Score : 4.2308
HEADER 9 - Real volume (approximation) : 342.0850
HEADER 0 - Pocket Score : 0.0798
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of V. Vertices : 15
HEADER 3 - Mean alpha-sphere radius : 3.6298
HEADER 4 - Mean alpha-sphere SA : 0.3583
HEADER 5 - Mean B-factor : 0.0294
HEADER 6 - Hydrophobicity Score : 19.9000
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.2000
HEADER 9 - Real volume (approximation) : 111.7776
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5
HEADER 13 - Proportion of apolar alpha sphere : 0.2632
ATOM 1 O STP 7 17.904 16.846 2.034 0.00 4.00
ATOM 2 O STP 7 16.890 22.935 1.418 0.00 4.64
ATOM 3 C STP 7 16.767 18.684 1.078 0.00 4.22
ATOM 4 C STP 7 16.715 18.704 1.057 0.00 4.20
ATOM 5 O STP 7 17.342 17.855 1.830 0.00 4.24
ATOM 6 O STP 7 17.041 17.846 1.980 0.00 4.08
ATOM 7 O STP 7 16.580 19.060 0.747 0.00 4.27
ATOM 8 O STP 7 17.635 17.024 1.403 0.00 3.80
ATOM 9 O STP 7 17.395 17.419 1.401 0.00 3.89
ATOM 10 C STP 7 16.900 18.376 1.091 0.00 4.07
ATOM 11 O STP 7 17.782 16.444 1.256 0.00 3.57
ATOM 12 O STP 7 14.632 22.244 -1.461 0.00 3.60
ATOM 13 O STP 7 14.379 23.675 -0.187 0.00 4.18
ATOM 14 C STP 7 16.642 20.313 0.285 0.00 4.56
ATOM 15 O STP 7 15.401 22.803 0.789 0.00 4.49
ATOM 16 O STP 7 14.950 20.959 -0.498 0.00 4.03
ATOM 17 O STP 7 16.188 19.842 -0.177 0.00 4.42
ATOM 18 C STP 7 16.044 18.633 0.739 0.00 3.73
ATOM 19 O STP 7 15.502 19.054 -0.011 0.00 3.68
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2
HEADER 13 - Proportion of apolar alpha sphere : 0.1333
ATOM 1 O STP 7 15.640 11.395 -7.384 0.00 3.87
ATOM 2 O STP 7 14.547 11.507 -5.506 0.00 3.47
ATOM 3 C STP 7 15.133 11.716 -6.441 0.00 3.54
ATOM 4 O STP 7 14.464 10.763 -5.571 0.00 3.51
ATOM 5 O STP 7 14.467 10.370 -5.296 0.00 3.44
ATOM 6 O STP 7 14.848 13.223 -6.639 0.00 3.50
ATOM 7 O STP 7 15.418 12.203 -7.050 0.00 3.68
ATOM 8 O STP 7 15.660 11.576 -7.445 0.00 3.87
ATOM 9 O STP 7 16.047 11.948 -7.515 0.00 3.67
ATOM 10 O STP 7 15.521 11.388 -7.841 0.00 3.75
ATOM 11 O STP 7 15.570 11.317 -8.748 0.00 3.41
ATOM 12 O STP 7 15.604 11.206 -7.376 0.00 3.86
ATOM 13 O STP 7 15.544 11.122 -7.297 0.00 3.82
ATOM 14 O STP 7 15.979 10.444 -7.233 0.00 3.55
ATOM 15 C STP 7 15.792 10.270 -7.031 0.00 3.50
TER
END

2
tests/reference_output/1ATP_out/pockets/pocket8_atm.pdb
View File

@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2823
HEADER 6 - Hydrophobicity Score : 61.3000
HEADER 7 - Polarity Score : 3
HEADER 8 - Amino Acid based volume Score : 5.2000
HEADER 9 - Pocket volume (Monte Carlo) : 257.2564
HEADER 9 - Pocket volume (Monte Carlo) : 254.0818
HEADER 10 - Pocket volume (convex hull) : 20.1196
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 15.0000

2
tests/reference_output/1ATP_out/pockets/pocket8_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2823
HEADER 6 - Hydrophobicity Score : 61.3000
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 5.2000
HEADER 9 - Real volume (approximation) : 257.2564
HEADER 9 - Real volume (approximation) : 254.0818
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 15.0000
HEADER 12 - Number of apolar alpha sphere : 16

62
tests/reference_output/1ATP_out/pockets/pocket9_atm.pdb
View File

@@ -3,35 +3,39 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 9:
HEADER 0 - Pocket Score : 0.0334
HEADER 1 - Drug Score : 0.0002
HEADER 0 - Pocket Score : 0.0405
HEADER 1 - Drug Score : 0.0006
HEADER 2 - Number of alpha spheres : 16
HEADER 3 - Mean alpha-sphere radius : 3.7458
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5051
HEADER 5 - Mean B-factor of pocket residues : 0.4085
HEADER 6 - Hydrophobicity Score : -5.1429
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.0000
HEADER 9 - Pocket volume (Monte Carlo) : 184.6181
HEADER 10 - Pocket volume (convex hull) : 4.4609
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 1
HEADER 14 - Proportion of apolar alpha sphere : 0.0625
ATOM 2662 C VAL E 337 13.234 31.795 -3.685 0.00 0.00 C 0
HETATM 2667 N SEP E 338 13.942 31.735 -4.796 0.00 0.00 N 0
ATOM 2653 CB ARG E 336 14.890 29.572 0.417 0.00 0.00 C 0
ATOM 2652 O ARG E 336 14.020 28.429 -2.226 0.67 4.29 O 0
ATOM 2663 O VAL E 337 13.186 32.790 -2.978 0.25 9.64 O 0
HETATM 2674 O1P SEP E 338 18.260 33.001 -4.713 0.00 0.00 O 0
ATOM 511 OE1 GLN E 77 21.116 27.144 -6.918 0.74 4.29 O 0
ATOM 2707 CG LYS E 342 18.487 28.736 -9.104 0.00 0.00 C 0
ATOM 822 CB SER E 114 14.315 27.704 -5.595 0.00 0.00 C 0
ATOM 2710 NZ LYS E 342 20.125 30.313 -7.353 0.64 2.19 N 0
ATOM 494 OD2 ASP E 75 17.923 24.273 -3.807 0.00 0.00 O 0
ATOM 823 OG SER E 114 14.411 29.102 -5.655 0.64 2.14 O 0
HETATM 2669 CB SEP E 338 15.948 32.307 -6.020 0.00 0.00 C 0
ATOM 509 CG GLN E 77 20.051 25.351 -8.083 0.00 0.00 C 0
ATOM 821 O SER E 114 14.639 24.948 -6.617 0.00 0.00 O 0
HEADER 3 - Mean alpha-sphere radius : 3.8663
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6124
HEADER 5 - Mean B-factor of pocket residues : 0.3315
HEADER 6 - Hydrophobicity Score : 9.7000
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 3.5000
HEADER 9 - Pocket volume (Monte Carlo) : 265.1693
HEADER 10 - Pocket volume (convex hull) : 12.1248
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 6.0000
HEADER 13 - Number of apolar alpha sphere : 7
HEADER 14 - Proportion of apolar alpha sphere : 0.4375
ATOM 434 CD2 HIS E 68 -4.370 16.956 8.208 0.00 0.00 C 0
ATOM 418 O GLY E 66 -7.767 19.132 6.362 0.14 7.50 O 0
ATOM 425 OD1 ASN E 67 -8.955 16.520 3.549 0.00 0.00 O 0
ATOM 2530 CB PRO E 321 -6.517 14.426 10.771 0.00 0.00 C 0
ATOM 427 N HIS E 68 -4.661 17.016 4.850 0.00 0.00 N 0
ATOM 431 CB HIS E 68 -2.770 16.341 6.300 0.00 0.00 C 0
ATOM 430 O HIS E 68 -3.452 15.333 3.304 0.00 0.00 O 0
ATOM 420 CA ASN E 67 -6.657 18.056 4.121 0.00 0.00 C 0
ATOM 2533 N GLY E 322 -3.195 14.519 11.020 0.00 0.00 N 0
ATOM 891 CD2 TYR E 122 -0.618 12.346 7.159 0.00 0.00 C 0
ATOM 2512 CZ PHE E 318 -4.685 10.281 11.468 0.00 0.00 C 0
ATOM 2527 CA PRO E 321 -5.396 13.768 11.582 0.00 0.00 C 0
ATOM 884 N TYR E 122 -0.887 11.623 2.511 0.00 0.00 N 0
ATOM 887 O TYR E 122 -1.382 9.668 4.729 0.42 5.36 O 0
ATOM 880 CG GLU E 121 -3.212 9.733 0.513 0.00 0.00 C 0
ATOM 888 CB TYR E 122 -0.420 12.529 4.688 0.00 0.00 C 0
ATOM 1344 NE2 GLN E 176 -5.655 7.996 8.723 0.00 0.00 N 0
ATOM 907 CB ALA E 124 -0.748 8.672 9.338 0.00 0.00 C 0
ATOM 2511 CE2 PHE E 318 -3.352 10.649 11.639 0.00 0.00 C 0
TER
END

58
tests/reference_output/1ATP_out/pockets/pocket9_vert.pqr
View File

@@ -4,35 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 9:
HEADER 0 - Pocket Score : 0.0334
HEADER 1 - Drug Score : 0.0002
HEADER 0 - Pocket Score : 0.0405
HEADER 1 - Drug Score : 0.0006
HEADER 2 - Number of V. Vertices : 16
HEADER 3 - Mean alpha-sphere radius : 3.7458
HEADER 4 - Mean alpha-sphere SA : 0.5051
HEADER 5 - Mean B-factor : 0.4085
HEADER 6 - Hydrophobicity Score : -5.1429
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.0000
HEADER 9 - Real volume (approximation) : 184.6181
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 1
HEADER 13 - Proportion of apolar alpha sphere : 0.0625
ATOM 1 O STP 9 16.399 30.997 -2.408 0.00 3.51
ATOM 2 O STP 9 16.378 31.564 -2.092 0.00 3.53
ATOM 3 O STP 9 16.438 31.064 -2.387 0.00 3.53
ATOM 4 O STP 9 17.895 28.085 -5.613 0.00 3.60
ATOM 5 O STP 9 18.864 28.710 -3.265 0.00 4.57
ATOM 6 O STP 9 17.852 28.163 -5.642 0.00 3.57
ATOM 7 O STP 9 17.748 28.256 -3.638 0.00 3.99
ATOM 8 O STP 9 18.340 28.694 -3.618 0.00 4.44
ATOM 9 O STP 9 17.987 28.173 -5.180 0.00 3.72
ATOM 10 O STP 9 18.227 28.380 -4.224 0.00 4.14
ATOM 11 O STP 9 18.119 28.193 -4.507 0.00 3.99
ATOM 12 O STP 9 16.692 30.260 -3.367 0.00 3.43
ATOM 13 O STP 9 17.772 29.567 -4.909 0.00 3.47
ATOM 14 C STP 9 17.710 27.065 -6.133 0.00 3.50
ATOM 15 O STP 9 17.725 26.987 -6.025 0.00 3.51
ATOM 16 O STP 9 17.545 26.715 -6.183 0.00 3.43
HEADER 3 - Mean alpha-sphere radius : 3.8663
HEADER 4 - Mean alpha-sphere SA : 0.6124
HEADER 5 - Mean B-factor : 0.3315
HEADER 6 - Hydrophobicity Score : 9.7000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 3.5000
HEADER 9 - Real volume (approximation) : 265.1693
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 6.0000
HEADER 12 - Number of apolar alpha sphere : 7
HEADER 13 - Proportion of apolar alpha sphere : 0.4375
ATOM 1 O STP 9 -7.764 15.242 7.103 0.00 3.96
ATOM 2 C STP 9 -5.783 13.019 6.568 0.00 4.49
ATOM 3 O STP 9 -5.788 12.752 6.449 0.00 4.69
ATOM 4 O STP 9 -7.309 14.474 6.726 0.00 4.12
ATOM 5 O STP 9 -7.432 15.466 6.755 0.00 3.70
ATOM 6 O STP 9 -7.395 15.658 6.560 0.00 3.50
ATOM 7 C STP 9 -4.485 12.252 8.033 0.00 3.97
ATOM 8 C STP 9 -4.567 13.020 7.587 0.00 3.99
ATOM 9 C STP 9 -4.565 12.978 7.571 0.00 4.02
ATOM 10 O STP 9 -4.654 11.597 3.673 0.00 3.94
ATOM 11 O STP 9 -3.791 12.064 4.278 0.00 3.43
ATOM 12 O STP 9 -4.242 12.235 5.610 0.00 3.94
ATOM 13 O STP 9 -3.273 10.191 7.558 0.00 3.44
ATOM 14 C STP 9 -4.073 12.143 8.369 0.00 3.67
ATOM 15 C STP 9 -3.693 10.881 8.123 0.00 3.54
ATOM 16 C STP 9 -3.402 10.565 8.181 0.00 3.46
TER
END

73
tests/reference_output/3LKF_out/3LKF_info.txt
View File

@@ -5,7 +5,7 @@ Pocket 1 :
Total SASA : 37.578
Polar SASA : 19.463
Apolar SASA : 18.114
Volume : 329.709
Volume : 315.751
Mean local hydrophobic density : 10.000
Mean alpha sphere radius : 3.847
Mean alp. sph. solvent access : 0.503
@@ -26,7 +26,7 @@ Pocket 2 :
Total SASA : 67.280
Polar SASA : 41.920
Apolar SASA : 25.360
Volume : 201.857
Volume : 201.205
Mean local hydrophobic density : 9.000
Mean alpha sphere radius : 3.806
Mean alp. sph. solvent access : 0.459
@@ -47,7 +47,7 @@ Pocket 3 :
Total SASA : 195.469
Polar SASA : 100.066
Apolar SASA : 95.403
Volume : 504.162
Volume : 498.707
Mean local hydrophobic density : 16.000
Mean alpha sphere radius : 3.787
Mean alp. sph. solvent access : 0.472
@@ -68,7 +68,7 @@ Pocket 4 :
Total SASA : 107.744
Polar SASA : 59.439
Apolar SASA : 48.305
Volume : 374.309
Volume : 376.731
Mean local hydrophobic density : 3.000
Mean alpha sphere radius : 3.890
Mean alp. sph. solvent access : 0.605
@@ -89,7 +89,7 @@ Pocket 5 :
Total SASA : 138.906
Polar SASA : 86.978
Apolar SASA : 51.928
Volume : 438.419
Volume : 439.522
Mean local hydrophobic density : 3.000
Mean alpha sphere radius : 4.118
Mean alp. sph. solvent access : 0.538
@@ -110,7 +110,7 @@ Pocket 6 :
Total SASA : 71.624
Polar SASA : 26.941
Apolar SASA : 44.682
Volume : 309.025
Volume : 311.218
Mean local hydrophobic density : 12.000
Mean alpha sphere radius : 3.817
Mean alp. sph. solvent access : 0.520
@@ -131,7 +131,7 @@ Pocket 7 :
Total SASA : 76.071
Polar SASA : 28.974
Apolar SASA : 47.098
Volume : 226.478
Volume : 225.552
Mean local hydrophobic density : 7.000
Mean alpha sphere radius : 3.819
Mean alp. sph. solvent access : 0.584
@@ -146,13 +146,34 @@ Pocket 7 :
Flexibility : 0.222
Pocket 8 :
Score : 0.105
Druggability Score : 0.000
Number of Alpha Spheres : 16
Total SASA : 86.706
Polar SASA : 58.930
Apolar SASA : 27.775
Volume : 265.120
Mean local hydrophobic density : 2.000
Mean alpha sphere radius : 3.784
Mean alp. sph. solvent access : 0.529
Apolar alpha sphere proportion : 0.188
Hydrophobicity score: 23.556
Volume score: 3.556
Polarity score: 5
Charge score : -2
Proportion of polar atoms: 50.000
Alpha sphere density : 3.471
Cent. of mass - Alpha Sphere max dist: 6.890
Flexibility : 0.276
Pocket 9 :
Score : 0.104
Druggability Score : 0.001
Number of Alpha Spheres : 32
Total SASA : 125.829
Polar SASA : 65.448
Apolar SASA : 60.381
Volume : 365.429
Volume : 368.361
Mean local hydrophobic density : 4.000
Mean alpha sphere radius : 3.967
Mean alp. sph. solvent access : 0.481
@@ -166,14 +187,14 @@ Pocket 8 :
Cent. of mass - Alpha Sphere max dist: 7.739
Flexibility : 0.218
Pocket 9 :
Pocket 10 :
Score : 0.094
Druggability Score : 0.008
Number of Alpha Spheres : 15
Total SASA : 74.562
Polar SASA : 34.552
Apolar SASA : 40.010
Volume : 233.989
Volume : 234.361
Mean local hydrophobic density : 7.000
Mean alpha sphere radius : 3.804
Mean alp. sph. solvent access : 0.500
@@ -187,14 +208,14 @@ Pocket 9 :
Cent. of mass - Alpha Sphere max dist: 6.539
Flexibility : 0.137
Pocket 10 :
Pocket 11 :
Score : 0.093
Druggability Score : 0.034
Number of Alpha Spheres : 20
Total SASA : 83.473
Polar SASA : 39.998
Apolar SASA : 43.475
Volume : 273.208
Volume : 274.116
Mean local hydrophobic density : 11.000
Mean alpha sphere radius : 3.883
Mean alp. sph. solvent access : 0.458
@@ -208,14 +229,14 @@ Pocket 10 :
Cent. of mass - Alpha Sphere max dist: 6.731
Flexibility : 0.321
Pocket 11 :
Pocket 12 :
Score : 0.079
Druggability Score : 0.000
Number of Alpha Spheres : 15
Total SASA : 60.910
Polar SASA : 27.096
Apolar SASA : 33.814
Volume : 176.071
Volume : 181.633
Mean local hydrophobic density : 1.000
Mean alpha sphere radius : 3.864
Mean alp. sph. solvent access : 0.533
@@ -229,14 +250,14 @@ Pocket 11 :
Cent. of mass - Alpha Sphere max dist: 4.890
Flexibility : 0.273
Pocket 12 :
Pocket 13 :
Score : 0.071
Druggability Score : 0.302
Number of Alpha Spheres : 19
Total SASA : 90.910
Polar SASA : 18.215
Apolar SASA : 72.695
Volume : 235.273
Volume : 233.424
Mean local hydrophobic density : 14.000
Mean alpha sphere radius : 3.826
Mean alp. sph. solvent access : 0.478
@@ -250,14 +271,14 @@ Pocket 12 :
Cent. of mass - Alpha Sphere max dist: 6.574
Flexibility : 0.250
Pocket 13 :
Pocket 14 :
Score : 0.054
Druggability Score : 0.001
Number of Alpha Spheres : 18
Total SASA : 94.280
Polar SASA : 60.466
Apolar SASA : 33.814
Volume : 301.445
Volume : 304.956
Mean local hydrophobic density : 4.000
Mean alpha sphere radius : 3.970
Mean alp. sph. solvent access : 0.716
@@ -271,14 +292,14 @@ Pocket 13 :
Cent. of mass - Alpha Sphere max dist: 7.859
Flexibility : 0.320
Pocket 14 :
Pocket 15 :
Score : 0.054
Druggability Score : 0.004
Number of Alpha Spheres : 16
Total SASA : 71.010
Polar SASA : 43.235
Apolar SASA : 27.775
Volume : 186.897
Volume : 183.041
Mean local hydrophobic density : 8.000
Mean alpha sphere radius : 3.889
Mean alp. sph. solvent access : 0.483
@@ -292,14 +313,14 @@ Pocket 14 :
Cent. of mass - Alpha Sphere max dist: 4.830
Flexibility : 0.644
Pocket 15 :
Pocket 16 :
Score : 0.051
Druggability Score : 0.001
Number of Alpha Spheres : 16
Total SASA : 64.813
Polar SASA : 33.414
Apolar SASA : 31.398
Volume : 196.985
Volume : 205.875
Mean local hydrophobic density : 5.000
Mean alpha sphere radius : 4.110
Mean alp. sph. solvent access : 0.690
@@ -313,14 +334,14 @@ Pocket 15 :
Cent. of mass - Alpha Sphere max dist: 5.121
Flexibility : 0.437
Pocket 16 :
Pocket 17 :
Score : 0.020
Druggability Score : 0.000
Number of Alpha Spheres : 19
Total SASA : 101.127
Polar SASA : 93.881
Apolar SASA : 7.246
Volume : 347.165
Volume : 349.596
Mean local hydrophobic density : 0.000
Mean alpha sphere radius : 3.997
Mean alp. sph. solvent access : 0.473
@@ -334,14 +355,14 @@ Pocket 16 :
Cent. of mass - Alpha Sphere max dist: 6.209
Flexibility : 0.188
Pocket 17 :
Pocket 18 :
Score : 0.001
Druggability Score : 0.002
Number of Alpha Spheres : 17
Total SASA : 77.103
Polar SASA : 39.666
Apolar SASA : 37.436
Volume : 162.050
Volume : 162.604
Mean local hydrophobic density : 6.000
Mean alpha sphere radius : 3.806
Mean alp. sph. solvent access : 0.590

680
tests/reference_output/3LKF_out/3LKF_out.pdb
View File

@@ -143,7 +143,7 @@ ATOM 142 CB LYS A 20 17.330 31.822 68.593 0.00 0.00 C 0
ATOM 143 CG LYS A 20 17.130 32.187 70.050 0.00 0.00 C 0
ATOM 144 CD LYS A 20 17.901 33.427 70.437 0.00 0.00 C 0
ATOM 145 CE LYS A 20 19.355 33.119 70.681 0.00 0.00 C 0
ATOM 146 NZ LYS A 20 20.064 34.316 71.202 0.00 0.00 N 0
ATOM 146 NZ LYS A 20 20.064 34.316 71.202 0.63 7.66 N 0
ATOM 147 N THR A 21 14.447 30.620 69.581 0.00 0.00 N 0
ATOM 148 CA THR A 21 13.113 30.964 70.057 0.00 0.00 C 0
ATOM 149 C THR A 21 13.145 30.919 71.580 0.00 0.00 C 0
@@ -270,7 +270,7 @@ ATOM 269 CA THR A 37 16.079 29.854 75.016 0.00 0.00 C 0
ATOM 270 C THR A 37 16.585 28.627 74.259 0.00 0.00 C 0
ATOM 271 O THR A 37 17.609 28.037 74.608 0.00 0.00 O 0
ATOM 272 CB THR A 37 17.156 30.938 75.053 0.00 0.00 C 0
ATOM 273 OG1 THR A 37 16.690 32.032 75.855 0.00 0.00 O 0
ATOM 273 OG1 THR A 37 16.690 32.032 75.855 0.57 7.50 O 0
ATOM 274 CG2 THR A 37 17.431 31.466 73.653 0.00 0.00 C 0
ATOM 275 N PHE A 38 15.815 28.227 73.254 0.00 0.00 N 0
ATOM 276 CA PHE A 38 16.140 27.072 72.422 0.00 0.00 C 0
@@ -353,7 +353,7 @@ ATOM 352 CD2 TYR A 46 26.452 17.029 64.464 0.00 0.00 C 0
ATOM 353 CE1 TYR A 46 28.034 14.749 64.545 0.00 0.00 C 0
ATOM 354 CE2 TYR A 46 26.646 16.369 65.660 0.00 0.00 C 0
ATOM 355 CZ TYR A 46 27.440 15.234 65.696 0.00 0.00 C 0
ATOM 356 OH TYR A 46 27.666 14.611 66.903 0.47 7.50 O 0
ATOM 356 OH TYR A 46 27.666 14.611 66.903 0.58 9.64 O 0
ATOM 357 N ASP A 47 25.697 14.442 60.947 0.00 0.00 N 0
ATOM 358 CA ASP A 47 24.560 13.539 60.875 0.00 0.00 C 0
ATOM 359 C ASP A 47 23.609 13.585 62.072 0.00 0.00 C 0
@@ -757,7 +757,7 @@ ATOM 756 O ASP A 98 24.435 18.785 77.576 0.00 0.00 O 0
ATOM 757 CB ASP A 98 27.376 18.200 76.002 0.00 0.00 C 0
ATOM 758 CG ASP A 98 28.185 17.188 75.201 0.00 0.00 C 0
ATOM 759 OD1 ASP A 98 29.154 16.631 75.757 0.44 9.64 O 0
ATOM 760 OD2 ASP A 98 27.836 16.940 74.026 0.65 7.50 O 0
ATOM 760 OD2 ASP A 98 27.836 16.940 74.026 0.69 7.50 O 0
ATOM 761 N TYR A 99 26.358 19.300 78.639 0.64 1.09 N 0
ATOM 762 CA TYR A 99 25.761 20.346 79.495 0.00 0.00 C 0
ATOM 763 C TYR A 99 26.795 21.162 80.237 0.00 0.00 C 0
@@ -797,16 +797,16 @@ ATOM 796 C ASN A 103 30.884 19.982 88.407 0.00 0.00 C 0
ATOM 797 O ASN A 103 30.438 21.125 88.294 0.72 3.21 O 0
ATOM 798 CB ASN A 103 32.750 19.186 86.937 0.00 0.00 C 0
ATOM 799 CG ASN A 103 33.505 18.244 87.864 0.00 0.00 C 0
ATOM 800 OD1 ASN A 103 34.537 18.609 88.427 0.64 9.64 O 0
ATOM 800 OD1 ASN A 103 34.537 18.609 88.427 0.35 9.64 O 0
ATOM 801 ND2 ASN A 103 32.990 17.026 88.032 0.00 0.00 N 0
ATOM 802 N GLN A 104 31.061 19.376 89.585 0.00 0.00 N 0
ATOM 803 CA GLN A 104 30.805 20.026 90.877 0.00 0.00 C 0
ATOM 804 C GLN A 104 31.590 21.329 90.939 0.00 0.00 C 0
ATOM 805 O GLN A 104 32.744 21.383 90.493 0.64 5.36 O 0
ATOM 805 O GLN A 104 32.744 21.383 90.493 0.68 5.36 O 0
ATOM 806 CB GLN A 104 31.234 19.094 92.009 0.00 0.00 C 0
ATOM 807 CG GLN A 104 30.907 19.611 93.396 0.00 0.00 C 0
ATOM 808 CD GLN A 104 31.281 18.614 94.454 0.00 0.00 C 0
ATOM 809 OE1 GLN A 104 32.301 18.761 95.125 0.72 6.43 O 0
ATOM 809 OE1 GLN A 104 32.301 18.761 95.125 0.72 9.64 O 0
ATOM 810 NE2 GLN A 104 30.490 17.563 94.578 0.00 0.00 N 0
ATOM 811 N ASN A 105 30.998 22.362 91.533 0.00 0.00 N 0
ATOM 812 CA ASN A 105 31.633 23.679 91.572 0.00 0.00 C 0
@@ -934,7 +934,7 @@ ATOM 933 O GLY A 119 30.672 17.268 63.404 0.50 8.57 O 0
ATOM 934 N GLY A 120 30.149 19.254 64.341 0.00 0.00 N 0
ATOM 935 CA GLY A 120 29.505 18.663 65.507 0.00 0.00 C 0
ATOM 936 C GLY A 120 30.156 18.622 66.875 0.00 0.00 C 0
ATOM 937 O GLY A 120 29.502 18.222 67.822 0.56 4.29 O 0
ATOM 937 O GLY A 120 29.502 18.222 67.822 0.66 4.29 O 0
ATOM 938 N ASP A 121 31.401 19.063 66.994 0.45 1.09 N 0
ATOM 939 CA ASP A 121 32.125 19.017 68.266 0.00 0.00 C 0
ATOM 940 C ASP A 121 31.639 20.022 69.315 0.00 0.00 C 0
@@ -1590,7 +1590,7 @@ ATOM 1589 CB GLN A 210 18.131 39.456 106.169 0.00 0.00 C 0
ATOM 1590 CG GLN A 210 16.915 38.626 106.389 0.00 0.00 C 0
ATOM 1591 CD GLN A 210 15.739 39.087 105.571 0.00 0.00 C 0
ATOM 1592 OE1 GLN A 210 15.747 39.019 104.339 0.00 0.00 O 0
ATOM 1593 NE2 GLN A 210 14.691 39.514 106.250 0.76 7.66 N 0
ATOM 1593 NE2 GLN A 210 14.691 39.514 106.250 0.48 7.66 N 0
ATOM 1594 N HIS A 211 21.198 40.457 106.203 0.76 1.09 N 0
ATOM 1595 CA HIS A 211 22.351 40.866 105.416 0.00 0.00 C 0
ATOM 1596 C HIS A 211 23.594 40.057 105.732 0.00 0.00 C 0
@@ -1752,7 +1752,7 @@ ATOM 1751 CA SER A 230 20.973 15.610 70.044 0.00 0.00 C 0
ATOM 1752 C SER A 230 19.831 14.767 69.431 0.00 0.00 C 0
ATOM 1753 O SER A 230 19.189 13.982 70.131 0.79 1.07 O 0
ATOM 1754 CB SER A 230 22.236 14.763 70.207 0.00 0.00 C 0
ATOM 1755 OG SER A 230 22.849 14.473 68.973 0.54 2.14 O 0
ATOM 1755 OG SER A 230 22.849 14.473 68.973 0.66 1.07 O 0
ATOM 1756 N HIS A 231 19.561 14.970 68.137 0.00 0.00 N 0
ATOM 1757 CA HIS A 231 18.520 14.235 67.420 0.00 0.00 C 0
ATOM 1758 C HIS A 231 19.227 13.415 66.334 0.00 0.00 C 0
@@ -2350,179 +2350,179 @@ ATOM 2349 CD LYS A 299 9.679 16.827 105.636 0.00 0.00 C 0
ATOM 2350 CE LYS A 299 10.371 16.314 104.370 0.00 0.00 C 0
ATOM 2351 NZ LYS A 299 11.749 15.794 104.597 0.65 7.66 N 0
ATOM 2352 OXT LYS A 299 5.240 20.009 107.670 0.50 9.64 O 0
HETATM 2833 POL STP C 1 27.849 33.435 123.906 0.00 0.00 Ve
HETATM 2831 POL STP C 1 27.849 33.435 123.906 0.00 0.00 Ve
HETATM 2 APOL STP C 1 29.026 31.919 119.611 0.00 0.00 Ve
HETATM 5699 POL STP C 1 28.234 31.673 117.817 0.00 0.00 Ve
HETATM 5699 POL STP C 1 27.896 32.034 117.865 0.00 0.00 Ve
HETATM 5703 POL STP C 1 28.876 35.518 116.845 0.00 0.00 Ve
HETATM 5695 POL STP C 1 28.234 31.673 117.817 0.00 0.00 Ve
HETATM 5695 POL STP C 1 27.896 32.034 117.865 0.00 0.00 Ve
HETATM 5699 POL STP C 1 28.876 35.518 116.845 0.00 0.00 Ve
HETATM 6 APOL STP C 1 29.108 33.195 122.206 0.00 0.00 Ve
HETATM 5708 POL STP C 1 28.611 33.141 119.797 0.00 0.00 Ve
HETATM 5708 POL STP C 1 26.830 32.143 118.779 0.00 0.00 Ve
HETATM 5708 POL STP C 1 27.981 32.070 118.273 0.00 0.00 Ve
HETATM 5704 POL STP C 1 28.611 33.141 119.797 0.00 0.00 Ve
HETATM 5704 POL STP C 1 26.830 32.143 118.779 0.00 0.00 Ve
HETATM 5704 POL STP C 1 27.981 32.070 118.273 0.00 0.00 Ve
HETATM 10 APOL STP C 1 29.018 31.922 119.605 0.00 0.00 Ve
HETATM 5712 POL STP C 1 28.158 31.917 118.369 0.00 0.00 Ve
HETATM 5712 POL STP C 1 28.342 31.690 118.510 0.00 0.00 Ve
HETATM 5708 POL STP C 1 28.158 31.917 118.369 0.00 0.00 Ve
HETATM 5708 POL STP C 1 28.342 31.690 118.510 0.00 0.00 Ve
HETATM 13 APOL STP C 1 25.761 31.354 118.617 0.00 0.00 Ve
HETATM 14 APOL STP C 1 28.848 32.866 119.873 0.00 0.00 Ve
HETATM 15 APOL STP C 1 29.406 33.448 121.564 0.00 0.00 Ve
HETATM 16 APOL STP C 1 29.021 31.933 119.616 0.00 0.00 Ve
HETATM 17 APOL STP C 1 28.235 31.671 117.816 0.00 0.00 Ve
HETATM 18 APOL STP C 1 28.232 31.653 117.779 0.00 0.00 Ve
HETATM 7709 POL STP C 1 28.709 31.115 118.301 0.00 0.00 Ve
HETATM 7704 POL STP C 1 28.709 31.115 118.301 0.00 0.00 Ve
HETATM 20 APOL STP C 1 27.913 31.925 116.386 0.00 0.00 Ve
HETATM 7720 POL STP C 1 28.628 35.236 116.505 0.00 0.00 Ve
HETATM 7715 POL STP C 1 28.628 35.236 116.505 0.00 0.00 Ve
HETATM 22 APOL STP C 1 28.067 31.381 115.737 0.00 0.00 Ve
HETATM 7808 POL STP C 1 26.515 31.932 118.543 0.00 0.00 Ve
HETATM 7808 POL STP C 1 27.025 31.909 118.334 0.00 0.00 Ve
HETATM 7810 POL STP C 1 27.874 32.028 117.817 0.00 0.00 Ve
HETATM 7811 POL STP C 1 26.955 30.624 116.168 0.00 0.00 Ve
HETATM 7812 POL STP C 1 26.317 31.846 118.575 0.00 0.00 Ve
HETATM 7812 POL STP C 1 25.803 31.523 118.608 0.00 0.00 Ve
HETATM 7812 POL STP C 1 25.827 31.451 118.562 0.00 0.00 Ve
HETATM 7812 POL STP C 1 27.861 32.048 116.485 0.00 0.00 Ve
HETATM 7812 POL STP C 1 27.844 33.032 116.741 0.00 0.00 Ve
HETATM 7812 POL STP C 1 27.849 32.717 116.552 0.00 0.00 Ve
HETATM 7812 POL STP C 1 27.875 31.731 117.303 0.00 0.00 Ve
HETATM 7812 POL STP C 1 27.760 31.246 116.561 0.00 0.00 Ve
HETATM 7812 POL STP C 1 27.864 31.895 116.513 0.00 0.00 Ve
HETATM10461 POL STP C 1 26.786 30.585 116.070 0.00 0.00 Ve
HETATM12835 POL STP C 1 27.336 30.561 116.050 0.00 0.00 Ve
HETATM12840 POL STP C 1 27.793 31.056 116.394 0.00 0.00 Ve
HETATM12840 POL STP C 1 27.955 31.065 115.937 0.00 0.00 Ve
HETATM12841 POL STP C 1 28.595 30.480 117.001 0.00 0.00 Ve
HETATM 2808 POL STP C 2 16.357 36.496 127.915 0.00 0.00 Ve
HETATM 4247 POL STP C 2 15.069 34.269 127.149 0.00 0.00 Ve
HETATM 4248 POL STP C 2 15.398 33.710 126.598 0.00 0.00 Ve
HETATM 4248 POL STP C 2 16.800 34.223 126.970 0.00 0.00 Ve
HETATM 4248 POL STP C 2 16.457 35.880 127.865 0.00 0.00 Ve
HETATM 4248 POL STP C 2 16.654 35.109 128.041 0.00 0.00 Ve
HETATM 4248 POL STP C 2 16.856 35.430 127.555 0.00 0.00 Ve
HETATM 7803 POL STP C 1 26.515 31.932 118.543 0.00 0.00 Ve
HETATM 7803 POL STP C 1 27.025 31.909 118.334 0.00 0.00 Ve
HETATM 7805 POL STP C 1 27.874 32.028 117.817 0.00 0.00 Ve
HETATM 7806 POL STP C 1 26.955 30.624 116.168 0.00 0.00 Ve
HETATM 7807 POL STP C 1 26.317 31.846 118.575 0.00 0.00 Ve
HETATM 7807 POL STP C 1 25.803 31.523 118.608 0.00 0.00 Ve
HETATM 7807 POL STP C 1 25.827 31.451 118.562 0.00 0.00 Ve
HETATM 7807 POL STP C 1 27.861 32.048 116.485 0.00 0.00 Ve
HETATM 7807 POL STP C 1 27.844 33.032 116.741 0.00 0.00 Ve
HETATM 7807 POL STP C 1 27.849 32.717 116.552 0.00 0.00 Ve
HETATM 7807 POL STP C 1 27.875 31.731 117.303 0.00 0.00 Ve
HETATM 7807 POL STP C 1 27.760 31.246 116.561 0.00 0.00 Ve
HETATM 7807 POL STP C 1 27.864 31.895 116.513 0.00 0.00 Ve
HETATM10454 POL STP C 1 26.786 30.585 116.070 0.00 0.00 Ve
HETATM12827 POL STP C 1 27.336 30.561 116.050 0.00 0.00 Ve
HETATM12832 POL STP C 1 27.793 31.056 116.394 0.00 0.00 Ve
HETATM12832 POL STP C 1 27.955 31.065 115.937 0.00 0.00 Ve
HETATM12833 POL STP C 1 28.595 30.480 117.001 0.00 0.00 Ve
HETATM 2806 POL STP C 2 16.357 36.496 127.915 0.00 0.00 Ve
HETATM 4243 POL STP C 2 15.069 34.269 127.149 0.00 0.00 Ve
HETATM 4244 POL STP C 2 15.398 33.710 126.598 0.00 0.00 Ve
HETATM 4244 POL STP C 2 16.800 34.223 126.970 0.00 0.00 Ve
HETATM 4244 POL STP C 2 16.457 35.880 127.865 0.00 0.00 Ve
HETATM 4244 POL STP C 2 16.654 35.109 128.041 0.00 0.00 Ve
HETATM 4244 POL STP C 2 16.856 35.430 127.555 0.00 0.00 Ve
HETATM 8 APOL STP C 2 16.024 33.908 126.891 0.00 0.00 Ve
HETATM 5543 POL STP C 2 14.366 33.559 129.013 0.00 0.00 Ve
HETATM 5539 POL STP C 2 14.366 33.559 129.013 0.00 0.00 Ve
HETATM 10 APOL STP C 2 19.620 35.296 129.784 0.00 0.00 Ve
HETATM 5573 POL STP C 2 16.748 34.346 127.230 0.00 0.00 Ve
HETATM 5573 POL STP C 2 16.631 34.977 128.037 0.00 0.00 Ve
HETATM 5573 POL STP C 2 15.971 34.428 127.681 0.00 0.00 Ve
HETATM 5574 POL STP C 2 16.629 34.948 129.488 0.00 0.00 Ve
HETATM 5580 POL STP C 2 16.707 35.039 128.175 0.00 0.00 Ve
HETATM 5569 POL STP C 2 16.748 34.346 127.230 0.00 0.00 Ve
HETATM 5569 POL STP C 2 16.631 34.977 128.037 0.00 0.00 Ve
HETATM 5569 POL STP C 2 15.971 34.428 127.681 0.00 0.00 Ve
HETATM 5570 POL STP C 2 16.629 34.948 129.488 0.00 0.00 Ve
HETATM 5576 POL STP C 2 16.707 35.039 128.175 0.00 0.00 Ve
HETATM 16 APOL STP C 2 17.194 34.979 128.410 0.00 0.00 Ve
HETATM 5586 POL STP C 2 16.883 35.175 128.841 0.00 0.00 Ve
HETATM 5586 POL STP C 2 16.883 35.175 128.855 0.00 0.00 Ve
HETATM 5582 POL STP C 2 16.883 35.175 128.841 0.00 0.00 Ve
HETATM 5582 POL STP C 2 16.883 35.175 128.855 0.00 0.00 Ve
HETATM 19 APOL STP C 2 16.890 35.174 128.844 0.00 0.00 Ve
HETATM 20 APOL STP C 2 15.877 34.086 127.313 0.00 0.00 Ve
HETATM 21 APOL STP C 2 15.879 34.090 127.319 0.00 0.00 Ve
HETATM 5589 POL STP C 2 15.878 34.091 127.321 0.00 0.00 Ve
HETATM 5589 POL STP C 2 15.461 33.937 127.079 0.00 0.00 Ve
HETATM 5589 POL STP C 2 14.880 33.815 128.268 0.00 0.00 Ve
HETATM 5589 POL STP C 2 15.423 34.131 127.372 0.00 0.00 Ve
HETATM 5589 POL STP C 2 15.621 34.204 127.486 0.00 0.00 Ve
HETATM 5585 POL STP C 2 15.878 34.091 127.321 0.00 0.00 Ve
HETATM 5585 POL STP C 2 15.461 33.937 127.079 0.00 0.00 Ve
HETATM 5585 POL STP C 2 14.880 33.815 128.268 0.00 0.00 Ve
HETATM 5585 POL STP C 2 15.423 34.131 127.372 0.00 0.00 Ve
HETATM 5585 POL STP C 2 15.621 34.204 127.486 0.00 0.00 Ve
HETATM 27 APOL STP C 2 19.788 35.314 130.003 0.00 0.00 Ve
HETATM 28 APOL STP C 2 20.088 35.294 129.633 0.00 0.00 Ve
HETATM 29 APOL STP C 2 19.637 35.293 129.780 0.00 0.00 Ve
HETATM 7427 POL STP C 2 19.922 35.097 128.959 0.00 0.00 Ve
HETATM 7422 POL STP C 2 19.922 35.097 128.959 0.00 0.00 Ve
HETATM 31 APOL STP C 2 19.053 34.999 128.886 0.00 0.00 Ve
HETATM 6496 POL STP C 3 23.576 36.881 88.227 0.00 0.00 Ve
HETATM 6499 POL STP C 3 24.927 36.631 88.169 0.00 0.00 Ve
HETATM 6499 POL STP C 3 24.040 36.991 88.136 0.00 0.00 Ve
HETATM 7998 POL STP C 3 20.589 37.664 95.291 0.00 0.00 Ve
HETATM 6492 POL STP C 3 23.576 36.881 88.227 0.00 0.00 Ve
HETATM 6495 POL STP C 3 24.927 36.631 88.169 0.00 0.00 Ve
HETATM 6495 POL STP C 3 24.040 36.991 88.136 0.00 0.00 Ve
HETATM 7993 POL STP C 3 20.589 37.664 95.291 0.00 0.00 Ve
HETATM 5 APOL STP C 3 25.872 36.231 96.495 0.00 0.00 Ve
HETATM 8208 POL STP C 3 22.322 35.083 91.112 0.00 0.00 Ve
HETATM 8208 POL STP C 3 22.600 35.297 90.868 0.00 0.00 Ve
HETATM 8208 POL STP C 3 21.779 35.252 92.569 0.00 0.00 Ve
HETATM 8237 POL STP C 3 19.324 35.169 84.734 0.00 0.00 Ve
HETATM 8240 POL STP C 3 20.484 34.728 85.452 0.00 0.00 Ve
HETATM 8241 POL STP C 3 19.456 35.266 84.853 0.00 0.00 Ve
HETATM 8241 POL STP C 3 19.382 35.248 84.731 0.00 0.00 Ve
HETATM10654 POL STP C 3 20.495 34.717 85.464 0.00 0.00 Ve
HETATM10656 POL STP C 3 23.172 35.707 88.032 0.00 0.00 Ve
HETATM10657 POL STP C 3 22.101 35.518 86.307 0.00 0.00 Ve
HETATM10657 POL STP C 3 20.519 34.730 85.471 0.00 0.00 Ve
HETATM10662 POL STP C 3 23.177 35.492 88.772 0.00 0.00 Ve
HETATM10663 POL STP C 3 22.473 34.494 90.586 0.00 0.00 Ve
HETATM10663 POL STP C 3 22.554 34.566 90.521 0.00 0.00 Ve
HETATM 8203 POL STP C 3 22.322 35.083 91.112 0.00 0.00 Ve
HETATM 8203 POL STP C 3 22.600 35.297 90.868 0.00 0.00 Ve
HETATM 8203 POL STP C 3 21.779 35.252 92.569 0.00 0.00 Ve
HETATM 8232 POL STP C 3 19.324 35.169 84.734 0.00 0.00 Ve
HETATM 8235 POL STP C 3 20.484 34.728 85.452 0.00 0.00 Ve
HETATM 8236 POL STP C 3 19.456 35.266 84.853 0.00 0.00 Ve
HETATM 8236 POL STP C 3 19.382 35.248 84.731 0.00 0.00 Ve
HETATM10647 POL STP C 3 20.495 34.717 85.464 0.00 0.00 Ve
HETATM10649 POL STP C 3 23.172 35.707 88.032 0.00 0.00 Ve
HETATM10650 POL STP C 3 22.101 35.518 86.307 0.00 0.00 Ve
HETATM10650 POL STP C 3 20.519 34.730 85.471 0.00 0.00 Ve
HETATM10655 POL STP C 3 23.177 35.492 88.772 0.00 0.00 Ve
HETATM10656 POL STP C 3 22.473 34.494 90.586 0.00 0.00 Ve
HETATM10656 POL STP C 3 22.554 34.566 90.521 0.00 0.00 Ve
HETATM 20 APOL STP C 3 20.676 37.730 95.171 0.00 0.00 Ve
HETATM10678 POL STP C 3 21.572 37.594 93.840 0.00 0.00 Ve
HETATM10681 POL STP C 3 21.560 37.466 93.844 0.00 0.00 Ve
HETATM10681 POL STP C 3 22.294 36.811 93.529 0.00 0.00 Ve
HETATM10682 POL STP C 3 21.699 35.258 92.616 0.00 0.00 Ve
HETATM10915 POL STP C 3 22.745 35.623 91.096 0.00 0.00 Ve
HETATM10671 POL STP C 3 21.572 37.594 93.840 0.00 0.00 Ve
HETATM10674 POL STP C 3 21.560 37.466 93.844 0.00 0.00 Ve
HETATM10674 POL STP C 3 22.294 36.811 93.529 0.00 0.00 Ve
HETATM10675 POL STP C 3 21.699 35.258 92.616 0.00 0.00 Ve
HETATM10908 POL STP C 3 22.745 35.623 91.096 0.00 0.00 Ve
HETATM 26 APOL STP C 3 22.616 37.950 93.308 0.00 0.00 Ve
HETATM 27 APOL STP C 3 22.471 37.475 93.461 0.00 0.00 Ve
HETATM 28 APOL STP C 3 23.072 37.407 93.857 0.00 0.00 Ve
HETATM 29 APOL STP C 3 22.312 36.813 93.521 0.00 0.00 Ve
HETATM10920 POL STP C 3 22.319 36.261 93.081 0.00 0.00 Ve
HETATM10913 POL STP C 3 22.319 36.261 93.081 0.00 0.00 Ve
HETATM 31 APOL STP C 3 24.183 36.305 94.828 0.00 0.00 Ve
HETATM 32 APOL STP C 3 24.283 35.529 95.080 0.00 0.00 Ve
HETATM 33 APOL STP C 3 24.474 35.186 95.054 0.00 0.00 Ve
HETATM 34 APOL STP C 3 25.507 35.489 96.285 0.00 0.00 Ve
HETATM 35 APOL STP C 3 24.863 35.012 95.750 0.00 0.00 Ve
HETATM13168 POL STP C 3 24.785 34.181 97.513 0.00 0.00 Ve
HETATM13190 POL STP C 3 26.892 38.474 97.099 0.00 0.00 Ve
HETATM13160 POL STP C 3 24.785 34.181 97.513 0.00 0.00 Ve
HETATM13182 POL STP C 3 26.892 38.474 97.099 0.00 0.00 Ve
HETATM 38 APOL STP C 3 25.356 39.000 95.713 0.00 0.00 Ve
HETATM 39 APOL STP C 3 26.261 36.946 96.769 0.00 0.00 Ve
HETATM 40 APOL STP C 3 25.579 37.136 96.313 0.00 0.00 Ve
HETATM 41 APOL STP C 3 26.168 36.704 96.773 0.00 0.00 Ve
HETATM 42 APOL STP C 3 24.889 34.746 95.430 0.00 0.00 Ve
HETATM 43 APOL STP C 3 24.896 34.741 95.440 0.00 0.00 Ve
HETATM13259 POL STP C 3 24.895 34.702 95.435 0.00 0.00 Ve
HETATM 5730 POL STP C 4 32.637 25.268 116.700 0.00 0.00 Ve
HETATM 5730 POL STP C 4 33.364 25.090 117.846 0.00 0.00 Ve
HETATM10325 POL STP C 4 29.362 22.473 114.305 0.00 0.00 Ve
HETATM10502 POL STP C 4 29.526 22.621 114.800 0.00 0.00 Ve
HETATM10502 POL STP C 4 27.490 23.333 114.463 0.00 0.00 Ve
HETATM10502 POL STP C 4 28.626 22.816 114.473 0.00 0.00 Ve
HETATM10508 POL STP C 4 26.805 23.688 113.987 0.00 0.00 Ve
HETATM10508 POL STP C 4 27.117 23.488 114.139 0.00 0.00 Ve
HETATM13251 POL STP C 3 24.895 34.702 95.435 0.00 0.00 Ve
HETATM 5726 POL STP C 4 32.637 25.268 116.700 0.00 0.00 Ve
HETATM 5726 POL STP C 4 33.364 25.090 117.846 0.00 0.00 Ve
HETATM10318 POL STP C 4 29.362 22.473 114.305 0.00 0.00 Ve
HETATM10495 POL STP C 4 29.526 22.621 114.800 0.00 0.00 Ve
HETATM10495 POL STP C 4 27.490 23.333 114.463 0.00 0.00 Ve
HETATM10495 POL STP C 4 28.626 22.816 114.473 0.00 0.00 Ve
HETATM10501 POL STP C 4 26.805 23.688 113.987 0.00 0.00 Ve
HETATM10501 POL STP C 4 27.117 23.488 114.139 0.00 0.00 Ve
HETATM 9 APOL STP C 4 26.996 23.584 114.077 0.00 0.00 Ve
HETATM10508 POL STP C 4 29.877 22.219 113.882 0.00 0.00 Ve
HETATM10526 POL STP C 4 32.479 24.482 112.754 0.00 0.00 Ve
HETATM10501 POL STP C 4 29.877 22.219 113.882 0.00 0.00 Ve
HETATM10519 POL STP C 4 32.479 24.482 112.754 0.00 0.00 Ve
HETATM 12 APOL STP C 4 30.995 22.326 112.654 0.00 0.00 Ve
HETATM12839 POL STP C 4 31.065 25.368 116.666 0.00 0.00 Ve
HETATM12839 POL STP C 4 30.572 24.803 116.085 0.00 0.00 Ve
HETATM12839 POL STP C 4 32.418 25.300 116.541 0.00 0.00 Ve
HETATM12840 POL STP C 4 33.041 25.412 114.400 0.00 0.00 Ve
HETATM12831 POL STP C 4 31.065 25.368 116.666 0.00 0.00 Ve
HETATM12831 POL STP C 4 30.572 24.803 116.085 0.00 0.00 Ve
HETATM12831 POL STP C 4 32.418 25.300 116.541 0.00 0.00 Ve
HETATM12832 POL STP C 4 33.041 25.412 114.400 0.00 0.00 Ve
HETATM 17 APOL STP C 4 32.104 24.962 112.435 0.00 0.00 Ve
HETATM 18 APOL STP C 4 32.402 25.053 112.877 0.00 0.00 Ve
HETATM12858 POL STP C 4 32.568 25.566 113.482 0.00 0.00 Ve
HETATM14923 POL STP C 4 27.689 24.002 115.360 0.00 0.00 Ve
HETATM14923 POL STP C 4 27.771 23.642 115.116 0.00 0.00 Ve
HETATM14926 POL STP C 4 29.396 23.937 115.791 0.00 0.00 Ve
HETATM14926 POL STP C 4 30.156 22.567 114.990 0.00 0.00 Ve
HETATM14926 POL STP C 4 30.107 22.253 115.370 0.00 0.00 Ve
HETATM14926 POL STP C 4 29.633 22.634 114.893 0.00 0.00 Ve
HETATM14926 POL STP C 4 29.528 22.353 115.230 0.00 0.00 Ve
HETATM 3261 POL STP C 5 22.024 14.444 95.703 0.00 0.00 Ve
HETATM 5790 POL STP C 5 23.411 15.006 95.440 0.00 0.00 Ve
HETATM 5790 POL STP C 5 22.629 15.257 94.360 0.00 0.00 Ve
HETATM 5937 POL STP C 5 22.345 15.581 93.999 0.00 0.00 Ve
HETATM 7898 POL STP C 5 25.210 14.642 94.766 0.00 0.00 Ve
HETATM 7898 POL STP C 5 25.465 14.766 95.480 0.00 0.00 Ve
HETATM 7898 POL STP C 5 26.206 14.383 94.887 0.00 0.00 Ve
HETATM11125 POL STP C 5 22.533 15.549 93.878 0.00 0.00 Ve
HETATM11126 POL STP C 5 22.855 15.215 94.221 0.00 0.00 Ve
HETATM11127 POL STP C 5 25.201 14.646 94.737 0.00 0.00 Ve
HETATM11131 POL STP C 5 27.217 12.711 92.749 0.00 0.00 Ve
HETATM11134 POL STP C 5 26.822 14.169 94.372 0.00 0.00 Ve
HETATM11134 POL STP C 5 27.498 14.405 93.712 0.00 0.00 Ve
HETATM11134 POL STP C 5 26.394 13.908 94.209 0.00 0.00 Ve
HETATM11134 POL STP C 5 26.370 13.871 94.166 0.00 0.00 Ve
HETATM11134 POL STP C 5 26.325 14.255 94.554 0.00 0.00 Ve
HETATM11134 POL STP C 5 25.291 14.608 94.730 0.00 0.00 Ve
HETATM13588 POL STP C 5 28.259 15.430 92.085 0.00 0.00 Ve
HETATM13662 POL STP C 5 29.483 16.179 88.237 0.00 0.00 Ve
HETATM12850 POL STP C 4 32.568 25.566 113.482 0.00 0.00 Ve
HETATM14915 POL STP C 4 27.689 24.002 115.360 0.00 0.00 Ve
HETATM14915 POL STP C 4 27.771 23.642 115.116 0.00 0.00 Ve
HETATM14918 POL STP C 4 29.396 23.937 115.791 0.00 0.00 Ve
HETATM14918 POL STP C 4 30.156 22.567 114.990 0.00 0.00 Ve
HETATM14918 POL STP C 4 30.107 22.253 115.370 0.00 0.00 Ve
HETATM14918 POL STP C 4 29.633 22.634 114.893 0.00 0.00 Ve
HETATM14918 POL STP C 4 29.528 22.353 115.230 0.00 0.00 Ve
HETATM 3258 POL STP C 5 22.024 14.444 95.703 0.00 0.00 Ve
HETATM 5786 POL STP C 5 23.411 15.006 95.440 0.00 0.00 Ve
HETATM 5786 POL STP C 5 22.629 15.257 94.360 0.00 0.00 Ve
HETATM 5933 POL STP C 5 22.345 15.581 93.999 0.00 0.00 Ve
HETATM 7893 POL STP C 5 25.210 14.642 94.766 0.00 0.00 Ve
HETATM 7893 POL STP C 5 25.465 14.766 95.480 0.00 0.00 Ve
HETATM 7893 POL STP C 5 26.206 14.383 94.887 0.00 0.00 Ve
HETATM11118 POL STP C 5 22.533 15.549 93.878 0.00 0.00 Ve
HETATM11119 POL STP C 5 22.855 15.215 94.221 0.00 0.00 Ve
HETATM11120 POL STP C 5 25.201 14.646 94.737 0.00 0.00 Ve
HETATM11124 POL STP C 5 27.217 12.711 92.749 0.00 0.00 Ve
HETATM11127 POL STP C 5 26.822 14.169 94.372 0.00 0.00 Ve
HETATM11127 POL STP C 5 27.498 14.405 93.712 0.00 0.00 Ve
HETATM11127 POL STP C 5 26.394 13.908 94.209 0.00 0.00 Ve
HETATM11127 POL STP C 5 26.370 13.871 94.166 0.00 0.00 Ve
HETATM11127 POL STP C 5 26.325 14.255 94.554 0.00 0.00 Ve
HETATM11127 POL STP C 5 25.291 14.608 94.730 0.00 0.00 Ve
HETATM13580 POL STP C 5 28.259 15.430 92.085 0.00 0.00 Ve
HETATM13654 POL STP C 5 29.483 16.179 88.237 0.00 0.00 Ve
HETATM 20 APOL STP C 5 29.326 16.482 88.113 0.00 0.00 Ve
HETATM 21 APOL STP C 5 29.328 16.476 88.116 0.00 0.00 Ve
HETATM 22 APOL STP C 5 29.326 16.480 88.119 0.00 0.00 Ve
HETATM15301 POL STP C 5 29.514 15.087 90.402 0.00 0.00 Ve
HETATM15301 POL STP C 5 29.475 16.293 88.529 0.00 0.00 Ve
HETATM15293 POL STP C 5 29.514 15.087 90.402 0.00 0.00 Ve
HETATM15293 POL STP C 5 29.475 16.293 88.529 0.00 0.00 Ve
HETATM 25 APOL STP C 5 29.328 16.600 88.491 0.00 0.00 Ve
HETATM15337 POL STP C 5 29.521 15.074 90.429 0.00 0.00 Ve
HETATM15340 POL STP C 5 28.679 16.817 91.761 0.00 0.00 Ve
HETATM15328 POL STP C 5 29.521 15.074 90.429 0.00 0.00 Ve
HETATM15331 POL STP C 5 28.679 16.817 91.761 0.00 0.00 Ve
HETATM 1 APOL STP C 6 8.648 31.350 62.856 0.00 0.00 Ve
HETATM 4070 POL STP C 6 8.124 28.769 68.547 0.00 0.00 Ve
HETATM 4066 POL STP C 6 8.124 28.769 68.547 0.00 0.00 Ve
HETATM 3 APOL STP C 6 6.763 30.293 66.915 0.00 0.00 Ve
HETATM 4 APOL STP C 6 6.314 29.695 67.814 0.00 0.00 Ve
HETATM 4083 POL STP C 6 7.866 29.288 68.176 0.00 0.00 Ve
HETATM 4079 POL STP C 6 7.866 29.288 68.176 0.00 0.00 Ve
HETATM 6 APOL STP C 6 7.948 29.077 68.285 0.00 0.00 Ve
HETATM 7 APOL STP C 6 6.319 28.530 67.824 0.00 0.00 Ve
HETATM 8 APOL STP C 6 7.320 29.014 68.245 0.00 0.00 Ve
@@ -2533,209 +2533,225 @@ HETATM 12 APOL STP C 6 7.345 30.491 66.559 0.00 0.00 Ve
HETATM 13 APOL STP C 6 7.355 30.491 66.558 0.00 0.00 Ve
HETATM 14 APOL STP C 6 7.354 30.492 66.553 0.00 0.00 Ve
HETATM 15 APOL STP C 6 5.324 32.117 64.843 0.00 0.00 Ve
HETATM 9325 POL STP C 6 8.545 32.055 61.527 0.00 0.00 Ve
HETATM 9320 POL STP C 6 8.545 32.055 61.527 0.00 0.00 Ve
HETATM 1 APOL STP C 7 15.848 19.134 113.105 0.00 0.00 Ve
HETATM 3242 POL STP C 7 20.645 17.503 111.071 0.00 0.00 Ve
HETATM 3239 POL STP C 7 20.645 17.503 111.071 0.00 0.00 Ve
HETATM 3 APOL STP C 7 15.820 19.177 113.039 0.00 0.00 Ve
HETATM 4 APOL STP C 7 15.841 19.155 113.098 0.00 0.00 Ve
HETATM 5 APOL STP C 7 15.848 19.164 113.110 0.00 0.00 Ve
HETATM 4357 POL STP C 7 20.635 19.938 112.308 0.00 0.00 Ve
HETATM 4357 POL STP C 7 20.913 18.616 111.749 0.00 0.00 Ve
HETATM 4357 POL STP C 7 20.843 19.644 111.761 0.00 0.00 Ve
HETATM 5775 POL STP C 7 20.897 18.566 111.803 0.00 0.00 Ve
HETATM 5775 POL STP C 7 20.610 19.852 112.395 0.00 0.00 Ve
HETATM 7832 POL STP C 7 19.110 19.000 113.516 0.00 0.00 Ve
HETATM 7853 POL STP C 7 20.637 19.946 112.316 0.00 0.00 Ve
HETATM 7853 POL STP C 7 20.622 19.901 112.431 0.00 0.00 Ve
HETATM 4353 POL STP C 7 20.635 19.938 112.308 0.00 0.00 Ve
HETATM 4353 POL STP C 7 20.913 18.616 111.749 0.00 0.00 Ve
HETATM 4353 POL STP C 7 20.843 19.644 111.761 0.00 0.00 Ve
HETATM 5771 POL STP C 7 20.897 18.566 111.803 0.00 0.00 Ve
HETATM 5771 POL STP C 7 20.610 19.852 112.395 0.00 0.00 Ve
HETATM 7827 POL STP C 7 19.110 19.000 113.516 0.00 0.00 Ve
HETATM 7848 POL STP C 7 20.637 19.946 112.316 0.00 0.00 Ve
HETATM 7848 POL STP C 7 20.622 19.901 112.431 0.00 0.00 Ve
HETATM 14 APOL STP C 7 16.334 18.498 113.698 0.00 0.00 Ve
HETATM 9976 POL STP C 7 18.320 18.736 113.928 0.00 0.00 Ve
HETATM 9969 POL STP C 7 18.320 18.736 113.928 0.00 0.00 Ve
HETATM 16 APOL STP C 7 16.075 19.168 113.443 0.00 0.00 Ve
HETATM 17 APOL STP C 7 16.021 19.691 113.267 0.00 0.00 Ve
HETATM 18 APOL STP C 7 18.721 19.401 114.167 0.00 0.00 Ve
HETATM 7658 POL STP C 8 29.635 35.275 104.417 0.00 0.00 Ve
HETATM 7659 POL STP C 8 31.721 33.358 103.035 0.00 0.00 Ve
HETATM 7659 POL STP C 8 30.559 34.516 104.012 0.00 0.00 Ve
HETATM 7659 POL STP C 8 31.807 32.492 102.943 0.00 0.00 Ve
HETATM 7913 POL STP C 8 26.555 35.915 100.036 0.00 0.00 Ve
HETATM 7917 POL STP C 8 27.047 37.449 101.540 0.00 0.00 Ve
HETATM10329 POL STP C 8 29.466 34.343 104.595 0.00 0.00 Ve
HETATM10329 POL STP C 8 30.183 33.588 104.297 0.00 0.00 Ve
HETATM10413 POL STP C 8 26.774 35.761 103.700 0.00 0.00 Ve
HETATM10415 POL STP C 8 29.216 35.520 104.371 0.00 0.00 Ve
HETATM10419 POL STP C 8 27.252 34.633 104.079 0.00 0.00 Ve
HETATM10419 POL STP C 8 27.402 34.055 104.653 0.00 0.00 Ve
HETATM10425 POL STP C 8 27.866 37.514 103.235 0.00 0.00 Ve
HETATM10705 POL STP C 8 26.643 36.474 100.631 0.00 0.00 Ve
HETATM10705 POL STP C 8 27.030 34.647 103.478 0.00 0.00 Ve
HETATM 16 APOL STP C 8 27.229 35.248 101.256 0.00 0.00 Ve
HETATM10707 POL STP C 8 27.453 35.364 103.563 0.00 0.00 Ve
HETATM10707 POL STP C 8 27.140 35.794 103.487 0.00 0.00 Ve
HETATM10707 POL STP C 8 27.418 35.515 101.749 0.00 0.00 Ve
HETATM10707 POL STP C 8 27.057 36.943 101.661 0.00 0.00 Ve
HETATM 21 APOL STP C 8 26.582 35.766 100.199 0.00 0.00 Ve
HETATM 22 APOL STP C 8 26.715 35.527 100.357 0.00 0.00 Ve
HETATM10708 POL STP C 8 27.768 35.942 103.238 0.00 0.00 Ve
HETATM10708 POL STP C 8 27.710 36.120 103.185 0.00 0.00 Ve
HETATM13182 POL STP C 8 27.291 38.285 101.884 0.00 0.00 Ve
HETATM13182 POL STP C 8 27.550 38.840 101.731 0.00 0.00 Ve
HETATM13182 POL STP C 8 27.106 37.734 101.608 0.00 0.00 Ve
HETATM13190 POL STP C 8 26.239 37.052 101.194 0.00 0.00 Ve
HETATM13190 POL STP C 8 26.654 36.790 100.832 0.00 0.00 Ve
HETATM13193 POL STP C 8 26.854 37.168 101.317 0.00 0.00 Ve
HETATM 31 APOL STP C 8 26.833 37.125 101.294 0.00 0.00 Ve
HETATM 32 APOL STP C 8 26.817 37.091 101.248 0.00 0.00 Ve
HETATM 5905 POL STP C 9 17.155 39.542 115.152 0.00 0.00 Ve
HETATM 7617 POL STP C 9 16.074 39.330 112.829 0.00 0.00 Ve
HETATM 7620 POL STP C 9 15.927 39.002 110.584 0.00 0.00 Ve
HETATM 4 APOL STP C 9 16.444 36.421 109.986 0.00 0.00 Ve
HETATM 5 APOL STP C 9 16.294 37.192 109.876 0.00 0.00 Ve
HETATM 6 APOL STP C 9 16.916 36.082 109.608 0.00 0.00 Ve
HETATM 7 APOL STP C 9 17.018 36.641 109.307 0.00 0.00 Ve
HETATM 7625 POL STP C 9 16.163 38.436 113.238 0.00 0.00 Ve
HETATM 7625 POL STP C 9 16.242 38.507 112.872 0.00 0.00 Ve
HETATM 10 APOL STP C 9 16.210 37.483 111.779 0.00 0.00 Ve
HETATM 11 APOL STP C 9 16.467 36.258 110.711 0.00 0.00 Ve
HETATM 12 APOL STP C 9 14.927 37.895 109.272 0.00 0.00 Ve
HETATM 13 APOL STP C 9 15.152 37.916 109.363 0.00 0.00 Ve
HETATM10195 POL STP C 9 15.702 39.501 110.680 0.00 0.00 Ve
HETATM12265 POL STP C 9 16.408 37.882 114.305 0.00 0.00 Ve
HETATM 1 APOL STP C 10 21.908 31.055 67.757 0.00 0.00 Ve
HETATM11316 POL STP C 10 19.499 35.206 67.809 0.00 0.00 Ve
HETATM 3 APOL STP C 10 21.527 32.154 67.579 0.00 0.00 Ve
HETATM11320 POL STP C 10 22.600 32.585 69.609 0.00 0.00 Ve
HETATM 5 APOL STP C 10 22.783 33.044 68.306 0.00 0.00 Ve
HETATM 6 APOL STP C 10 22.266 32.431 68.120 0.00 0.00 Ve
HETATM11365 POL STP C 10 23.898 33.392 70.566 0.00 0.00 Ve
HETATM13769 POL STP C 10 19.479 33.008 65.503 0.00 0.00 Ve
HETATM13769 POL STP C 10 20.684 34.901 66.897 0.00 0.00 Ve
HETATM 10 APOL STP C 10 21.349 33.056 67.002 0.00 0.00 Ve
HETATM 11 APOL STP C 10 22.508 34.312 67.323 0.00 0.00 Ve
HETATM 12 APOL STP C 10 22.083 33.908 67.274 0.00 0.00 Ve
HETATM14145 POL STP C 10 20.339 30.719 67.366 0.00 0.00 Ve
HETATM 14 APOL STP C 10 20.945 31.944 67.440 0.00 0.00 Ve
HETATM 15 APOL STP C 10 19.887 31.894 66.230 0.00 0.00 Ve
HETATM 16 APOL STP C 10 20.426 33.848 66.761 0.00 0.00 Ve
HETATM 17 APOL STP C 10 20.897 32.958 66.857 0.00 0.00 Ve
HETATM14157 POL STP C 10 19.723 32.856 65.919 0.00 0.00 Ve
HETATM 19 APOL STP C 10 20.109 32.578 66.135 0.00 0.00 Ve
HETATM14157 POL STP C 10 19.428 32.688 65.853 0.00 0.00 Ve
HETATM 4452 POL STP C 11 35.128 23.419 83.584 0.00 0.00 Ve
HETATM 2 APOL STP C 11 34.226 23.661 82.399 0.00 0.00 Ve
HETATM 4853 POL STP C 11 34.467 23.638 82.591 0.00 0.00 Ve
HETATM 5922 POL STP C 11 34.008 23.582 82.515 0.00 0.00 Ve
HETATM 5 APOL STP C 11 33.749 22.575 84.721 0.00 0.00 Ve
HETATM 6157 POL STP C 11 34.311 22.835 84.868 0.00 0.00 Ve
HETATM 8616 POL STP C 11 33.853 23.208 85.707 0.00 0.00 Ve
HETATM15325 POL STP C 11 33.021 22.461 84.897 0.00 0.00 Ve
HETATM16261 POL STP C 11 32.717 22.437 84.806 0.00 0.00 Ve
HETATM16266 POL STP C 11 31.909 22.874 85.583 0.00 0.00 Ve
HETATM16286 POL STP C 11 32.100 23.471 86.133 0.00 0.00 Ve
HETATM16286 POL STP C 11 31.967 22.909 85.661 0.00 0.00 Ve
HETATM16286 POL STP C 11 33.544 22.797 87.164 0.00 0.00 Ve
HETATM16291 POL STP C 11 33.073 23.103 85.924 0.00 0.00 Ve
HETATM16291 POL STP C 11 32.764 22.881 85.714 0.00 0.00 Ve
HETATM 1 APOL STP C 12 33.237 29.739 101.689 0.00 0.00 Ve
HETATM 2 APOL STP C 12 32.072 27.981 99.609 0.00 0.00 Ve
HETATM 3 APOL STP C 12 32.229 27.927 99.623 0.00 0.00 Ve
HETATM 4 APOL STP C 12 34.004 29.397 101.485 0.00 0.00 Ve
HETATM 5 APOL STP C 12 32.260 27.967 99.633 0.00 0.00 Ve
HETATM 6 APOL STP C 12 34.457 28.230 104.339 0.00 0.00 Ve
HETATM 7 APOL STP C 12 34.349 30.277 102.939 0.00 0.00 Ve
HETATM 8422 POL STP C 12 33.114 28.047 99.539 0.00 0.00 Ve
HETATM 8424 POL STP C 12 32.489 27.646 99.483 0.00 0.00 Ve
HETATM 10 APOL STP C 12 34.752 28.733 104.251 0.00 0.00 Ve
HETATM 11 APOL STP C 12 33.813 29.857 103.657 0.00 0.00 Ve
HETATM 12 APOL STP C 12 34.877 28.687 104.305 0.00 0.00 Ve
HETATM 13 APOL STP C 12 31.668 28.911 100.502 0.00 0.00 Ve
HETATM 14 APOL STP C 12 31.619 28.074 99.615 0.00 0.00 Ve
HETATM 15 APOL STP C 12 31.567 28.059 99.487 0.00 0.00 Ve
HETATM10913 POL STP C 12 31.133 28.463 98.906 0.00 0.00 Ve
HETATM10913 POL STP C 12 31.186 27.910 99.219 0.00 0.00 Ve
HETATM 18 APOL STP C 12 31.110 27.875 99.243 0.00 0.00 Ve
HETATM 19 APOL STP C 12 30.949 27.760 99.952 0.00 0.00 Ve
HETATM 8123 POL STP C 13 9.338 36.065 91.090 0.00 0.00 Ve
HETATM 2 APOL STP C 13 7.352 35.862 87.495 0.00 0.00 Ve
HETATM 9738 POL STP C 13 6.464 36.682 90.711 0.00 0.00 Ve
HETATM 4 APOL STP C 13 8.709 37.425 90.465 0.00 0.00 Ve
HETATM 9746 POL STP C 13 10.579 36.939 93.392 0.00 0.00 Ve
HETATM 6 APOL STP C 13 10.107 37.502 92.785 0.00 0.00 Ve
HETATM 9828 POL STP C 13 6.429 36.517 90.654 0.00 0.00 Ve
HETATM10743 POL STP C 13 6.692 35.691 89.955 0.00 0.00 Ve
HETATM 9 APOL STP C 13 8.693 36.612 89.523 0.00 0.00 Ve
HETATM10800 POL STP C 13 9.334 36.059 91.070 0.00 0.00 Ve
HETATM13345 POL STP C 13 8.268 37.561 85.906 0.00 0.00 Ve
HETATM13345 POL STP C 13 8.139 37.480 86.075 0.00 0.00 Ve
HETATM15747 POL STP C 13 7.321 35.382 87.931 0.00 0.00 Ve
HETATM15748 POL STP C 13 7.743 35.844 89.059 0.00 0.00 Ve
HETATM15748 POL STP C 13 7.614 35.704 89.102 0.00 0.00 Ve
HETATM 16 APOL STP C 13 7.919 35.710 89.126 0.00 0.00 Ve
HETATM16421 POL STP C 13 7.673 35.165 89.318 0.00 0.00 Ve
HETATM16421 POL STP C 13 7.743 35.221 89.302 0.00 0.00 Ve
HETATM 1 APOL STP C 14 16.180 14.623 59.629 0.00 0.00 Ve
HETATM 2654 POL STP C 14 16.428 14.808 58.817 0.00 0.00 Ve
HETATM 3 APOL STP C 14 15.321 13.791 60.576 0.00 0.00 Ve
HETATM 3046 POL STP C 14 14.340 12.745 60.735 0.00 0.00 Ve
HETATM 5 APOL STP C 14 14.751 13.563 61.643 0.00 0.00 Ve
HETATM 6 APOL STP C 14 14.568 13.358 61.648 0.00 0.00 Ve
HETATM 7 APOL STP C 14 15.272 14.655 61.858 0.00 0.00 Ve
HETATM 8 APOL STP C 14 15.269 14.658 61.861 0.00 0.00 Ve
HETATM 9 APOL STP C 14 16.264 14.997 59.931 0.00 0.00 Ve
HETATM 3958 POL STP C 14 16.482 15.257 59.396 0.00 0.00 Ve
HETATM 3958 POL STP C 14 17.079 16.040 58.511 0.00 0.00 Ve
HETATM 5108 POL STP C 14 17.429 15.955 59.144 0.00 0.00 Ve
HETATM 13 APOL STP C 14 16.956 15.444 58.394 0.00 0.00 Ve
HETATM 5109 POL STP C 14 16.587 15.344 59.248 0.00 0.00 Ve
HETATM 5109 POL STP C 14 17.002 15.845 58.641 0.00 0.00 Ve
HETATM 16 APOL STP C 14 16.643 14.959 60.427 0.00 0.00 Ve
HETATM 1 APOL STP C 15 22.389 17.452 54.886 0.00 0.00 Ve
HETATM 6587 POL STP C 15 22.198 16.774 57.024 0.00 0.00 Ve
HETATM 6587 POL STP C 15 22.229 16.299 56.854 0.00 0.00 Ve
HETATM 8976 POL STP C 15 22.220 17.437 57.715 0.00 0.00 Ve
HETATM11625 POL STP C 15 20.872 19.853 58.188 0.00 0.00 Ve
HETATM11625 POL STP C 15 20.689 19.468 58.320 0.00 0.00 Ve
HETATM11625 POL STP C 15 20.840 19.375 58.516 0.00 0.00 Ve
HETATM 8 APOL STP C 15 20.725 19.638 58.115 0.00 0.00 Ve
HETATM 9 APOL STP C 15 20.595 19.419 58.109 0.00 0.00 Ve
HETATM11625 POL STP C 15 20.773 19.325 58.353 0.00 0.00 Ve
HETATM11625 POL STP C 15 20.607 19.377 58.096 0.00 0.00 Ve
HETATM11625 POL STP C 15 20.759 19.246 58.085 0.00 0.00 Ve
HETATM 13 APOL STP C 15 20.667 19.316 58.064 0.00 0.00 Ve
HETATM 14 APOL STP C 15 20.779 19.405 58.047 0.00 0.00 Ve
HETATM15575 POL STP C 15 21.425 21.065 58.117 0.00 0.00 Ve
HETATM 16 APOL STP C 15 21.453 21.222 58.033 0.00 0.00 Ve
HETATM 3513 POL STP C 16 25.174 18.219 102.974 0.00 0.00 Ve
HETATM 5822 POL STP C 16 25.199 18.226 102.932 0.00 0.00 Ve
HETATM 5822 POL STP C 16 25.326 16.386 101.266 0.00 0.00 Ve
HETATM 5822 POL STP C 16 25.788 19.373 101.422 0.00 0.00 Ve
HETATM 5822 POL STP C 16 25.705 17.371 102.299 0.00 0.00 Ve
HETATM 5822 POL STP C 16 25.906 18.450 102.503 0.00 0.00 Ve
HETATM 6120 POL STP C 16 24.018 19.385 103.636 0.00 0.00 Ve
HETATM 7415 POL STP C 16 25.933 20.105 101.001 0.00 0.00 Ve
HETATM 7415 POL STP C 16 25.897 19.725 101.681 0.00 0.00 Ve
HETATM 7415 POL STP C 16 26.028 19.445 102.420 0.00 0.00 Ve
HETATM 7418 POL STP C 16 24.536 20.354 103.313 0.00 0.00 Ve
HETATM 7418 POL STP C 16 24.560 20.478 103.397 0.00 0.00 Ve
HETATM 7425 POL STP C 16 24.145 20.692 103.141 0.00 0.00 Ve
HETATM10034 POL STP C 16 27.092 20.122 102.715 0.00 0.00 Ve
HETATM10034 POL STP C 16 27.217 20.540 102.988 0.00 0.00 Ve
HETATM10034 POL STP C 16 28.526 19.406 103.321 0.00 0.00 Ve
HETATM10035 POL STP C 16 29.585 19.821 104.201 0.00 0.00 Ve
HETATM14685 POL STP C 16 26.471 21.638 103.888 0.00 0.00 Ve
HETATM14749 POL STP C 16 27.293 21.174 102.683 0.00 0.00 Ve
HETATM 4452 POL STP C 17 29.588 17.664 79.254 0.00 0.00 Ve
HETATM 2 APOL STP C 17 28.147 15.706 79.363 0.00 0.00 Ve
HETATM 6084 POL STP C 17 27.964 14.902 79.498 0.00 0.00 Ve
HETATM 6084 POL STP C 17 28.650 15.745 79.406 0.00 0.00 Ve
HETATM 6084 POL STP C 17 29.000 15.290 79.529 0.00 0.00 Ve
HETATM 6 APOL STP C 17 32.041 16.089 82.237 0.00 0.00 Ve
HETATM 8126 POL STP C 17 29.829 15.757 79.981 0.00 0.00 Ve
HETATM 8126 POL STP C 17 29.587 17.657 79.261 0.00 0.00 Ve
HETATM 9 APOL STP C 17 29.919 17.601 79.235 0.00 0.00 Ve
HETATM 8127 POL STP C 17 29.593 17.661 79.258 0.00 0.00 Ve
HETATM 8357 POL STP C 17 29.732 15.881 82.059 0.00 0.00 Ve
HETATM 12 APOL STP C 17 29.621 15.938 80.677 0.00 0.00 Ve
HETATM 8357 POL STP C 17 29.123 16.675 79.719 0.00 0.00 Ve
HETATM 14 APOL STP C 17 29.211 16.534 79.762 0.00 0.00 Ve
HETATM 8357 POL STP C 17 29.069 16.638 79.701 0.00 0.00 Ve
HETATM 16 APOL STP C 17 29.064 16.625 79.701 0.00 0.00 Ve
HETATM 17 APOL STP C 17 29.034 16.637 79.702 0.00 0.00 Ve
HETATM 2521 POL STP C 8 27.848 14.269 70.955 0.00 0.00 Ve
HETATM 2 APOL STP C 8 26.856 13.932 70.552 0.00 0.00 Ve
HETATM 2979 POL STP C 8 26.258 14.090 70.235 0.00 0.00 Ve
HETATM 3772 POL STP C 8 31.563 15.090 72.253 0.00 0.00 Ve
HETATM 6510 POL STP C 8 27.812 16.042 70.376 0.00 0.00 Ve
HETATM11595 POL STP C 8 29.753 16.160 70.922 0.00 0.00 Ve
HETATM11601 POL STP C 8 31.264 16.063 69.958 0.00 0.00 Ve
HETATM11601 POL STP C 8 31.284 15.485 71.934 0.00 0.00 Ve
HETATM11601 POL STP C 8 30.785 16.527 72.209 0.00 0.00 Ve
HETATM15411 POL STP C 8 26.336 17.088 69.215 0.00 0.00 Ve
HETATM15411 POL STP C 8 26.294 17.026 69.541 0.00 0.00 Ve
HETATM15412 POL STP C 8 26.218 16.956 69.630 0.00 0.00 Ve
HETATM 13 APOL STP C 8 25.676 17.696 70.116 0.00 0.00 Ve
HETATM 14 APOL STP C 8 25.673 17.844 70.102 0.00 0.00 Ve
HETATM15416 POL STP C 8 25.661 16.553 69.012 0.00 0.00 Ve
HETATM15416 POL STP C 8 25.877 16.686 69.524 0.00 0.00 Ve
HETATM 7653 POL STP C 9 29.635 35.275 104.417 0.00 0.00 Ve
HETATM 7654 POL STP C 9 31.721 33.358 103.035 0.00 0.00 Ve
HETATM 7654 POL STP C 9 30.559 34.516 104.012 0.00 0.00 Ve
HETATM 7654 POL STP C 9 31.807 32.492 102.943 0.00 0.00 Ve
HETATM 7908 POL STP C 9 26.555 35.915 100.036 0.00 0.00 Ve
HETATM 7912 POL STP C 9 27.047 37.449 101.540 0.00 0.00 Ve
HETATM10322 POL STP C 9 29.466 34.343 104.595 0.00 0.00 Ve
HETATM10322 POL STP C 9 30.183 33.588 104.297 0.00 0.00 Ve
HETATM10406 POL STP C 9 26.774 35.761 103.700 0.00 0.00 Ve
HETATM10408 POL STP C 9 29.216 35.520 104.371 0.00 0.00 Ve
HETATM10412 POL STP C 9 27.252 34.633 104.079 0.00 0.00 Ve
HETATM10412 POL STP C 9 27.402 34.055 104.653 0.00 0.00 Ve
HETATM10418 POL STP C 9 27.866 37.514 103.235 0.00 0.00 Ve
HETATM10698 POL STP C 9 26.643 36.474 100.631 0.00 0.00 Ve
HETATM10698 POL STP C 9 27.030 34.647 103.478 0.00 0.00 Ve
HETATM 16 APOL STP C 9 27.229 35.248 101.256 0.00 0.00 Ve
HETATM10700 POL STP C 9 27.453 35.364 103.563 0.00 0.00 Ve
HETATM10700 POL STP C 9 27.140 35.794 103.487 0.00 0.00 Ve
HETATM10700 POL STP C 9 27.418 35.515 101.749 0.00 0.00 Ve
HETATM10700 POL STP C 9 27.057 36.943 101.661 0.00 0.00 Ve
HETATM 21 APOL STP C 9 26.582 35.766 100.199 0.00 0.00 Ve
HETATM 22 APOL STP C 9 26.715 35.527 100.357 0.00 0.00 Ve
HETATM10701 POL STP C 9 27.768 35.942 103.238 0.00 0.00 Ve
HETATM10701 POL STP C 9 27.710 36.120 103.185 0.00 0.00 Ve
HETATM13174 POL STP C 9 27.291 38.285 101.884 0.00 0.00 Ve
HETATM13174 POL STP C 9 27.550 38.840 101.731 0.00 0.00 Ve
HETATM13174 POL STP C 9 27.106 37.734 101.608 0.00 0.00 Ve
HETATM13182 POL STP C 9 26.239 37.052 101.194 0.00 0.00 Ve
HETATM13182 POL STP C 9 26.654 36.790 100.832 0.00 0.00 Ve
HETATM13185 POL STP C 9 26.854 37.168 101.317 0.00 0.00 Ve
HETATM 31 APOL STP C 9 26.833 37.125 101.294 0.00 0.00 Ve
HETATM 32 APOL STP C 9 26.817 37.091 101.248 0.00 0.00 Ve
HETATM 5901 POL STP C 10 17.155 39.542 115.152 0.00 0.00 Ve
HETATM 7612 POL STP C 10 16.074 39.330 112.829 0.00 0.00 Ve
HETATM 7615 POL STP C 10 15.927 39.002 110.584 0.00 0.00 Ve
HETATM 4 APOL STP C 10 16.444 36.421 109.986 0.00 0.00 Ve
HETATM 5 APOL STP C 10 16.294 37.192 109.876 0.00 0.00 Ve
HETATM 6 APOL STP C 10 16.916 36.082 109.608 0.00 0.00 Ve
HETATM 7 APOL STP C 10 17.018 36.641 109.307 0.00 0.00 Ve
HETATM 7620 POL STP C 10 16.163 38.436 113.238 0.00 0.00 Ve
HETATM 7620 POL STP C 10 16.242 38.507 112.872 0.00 0.00 Ve
HETATM 10 APOL STP C 10 16.210 37.483 111.779 0.00 0.00 Ve
HETATM 11 APOL STP C 10 16.467 36.258 110.711 0.00 0.00 Ve
HETATM 12 APOL STP C 10 14.927 37.895 109.272 0.00 0.00 Ve
HETATM 13 APOL STP C 10 15.152 37.916 109.363 0.00 0.00 Ve
HETATM10188 POL STP C 10 15.702 39.501 110.680 0.00 0.00 Ve
HETATM12257 POL STP C 10 16.408 37.882 114.305 0.00 0.00 Ve
HETATM 1 APOL STP C 11 21.908 31.055 67.757 0.00 0.00 Ve
HETATM11309 POL STP C 11 19.499 35.206 67.809 0.00 0.00 Ve
HETATM 3 APOL STP C 11 21.527 32.154 67.579 0.00 0.00 Ve
HETATM11313 POL STP C 11 22.600 32.585 69.609 0.00 0.00 Ve
HETATM 5 APOL STP C 11 22.783 33.044 68.306 0.00 0.00 Ve
HETATM 6 APOL STP C 11 22.266 32.431 68.120 0.00 0.00 Ve
HETATM11357 POL STP C 11 23.898 33.392 70.566 0.00 0.00 Ve
HETATM13761 POL STP C 11 19.479 33.008 65.503 0.00 0.00 Ve
HETATM13761 POL STP C 11 20.684 34.901 66.897 0.00 0.00 Ve
HETATM 10 APOL STP C 11 21.349 33.056 67.002 0.00 0.00 Ve
HETATM 11 APOL STP C 11 22.508 34.312 67.323 0.00 0.00 Ve
HETATM 12 APOL STP C 11 22.083 33.908 67.274 0.00 0.00 Ve
HETATM14137 POL STP C 11 20.339 30.719 67.366 0.00 0.00 Ve
HETATM 14 APOL STP C 11 20.945 31.944 67.440 0.00 0.00 Ve
HETATM 15 APOL STP C 11 19.887 31.894 66.230 0.00 0.00 Ve
HETATM 16 APOL STP C 11 20.426 33.848 66.761 0.00 0.00 Ve
HETATM 17 APOL STP C 11 20.897 32.958 66.857 0.00 0.00 Ve
HETATM14149 POL STP C 11 19.723 32.856 65.919 0.00 0.00 Ve
HETATM 19 APOL STP C 11 20.109 32.578 66.135 0.00 0.00 Ve
HETATM14149 POL STP C 11 19.428 32.688 65.853 0.00 0.00 Ve
HETATM 4448 POL STP C 12 35.128 23.419 83.584 0.00 0.00 Ve
HETATM 2 APOL STP C 12 34.226 23.661 82.399 0.00 0.00 Ve
HETATM 4849 POL STP C 12 34.467 23.638 82.591 0.00 0.00 Ve
HETATM 5918 POL STP C 12 34.008 23.582 82.515 0.00 0.00 Ve
HETATM 5 APOL STP C 12 33.749 22.575 84.721 0.00 0.00 Ve
HETATM 6153 POL STP C 12 34.311 22.835 84.868 0.00 0.00 Ve
HETATM 8611 POL STP C 12 33.853 23.208 85.707 0.00 0.00 Ve
HETATM15317 POL STP C 12 33.021 22.461 84.897 0.00 0.00 Ve
HETATM16250 POL STP C 12 32.717 22.437 84.806 0.00 0.00 Ve
HETATM16255 POL STP C 12 31.909 22.874 85.583 0.00 0.00 Ve
HETATM16275 POL STP C 12 32.100 23.471 86.133 0.00 0.00 Ve
HETATM16275 POL STP C 12 31.967 22.909 85.661 0.00 0.00 Ve
HETATM16275 POL STP C 12 33.544 22.797 87.164 0.00 0.00 Ve
HETATM16280 POL STP C 12 33.073 23.103 85.924 0.00 0.00 Ve
HETATM16280 POL STP C 12 32.764 22.881 85.714 0.00 0.00 Ve
HETATM 1 APOL STP C 13 33.237 29.739 101.689 0.00 0.00 Ve
HETATM 2 APOL STP C 13 32.072 27.981 99.609 0.00 0.00 Ve
HETATM 3 APOL STP C 13 32.229 27.927 99.623 0.00 0.00 Ve
HETATM 4 APOL STP C 13 34.004 29.397 101.485 0.00 0.00 Ve
HETATM 5 APOL STP C 13 32.260 27.967 99.633 0.00 0.00 Ve
HETATM 6 APOL STP C 13 34.457 28.230 104.339 0.00 0.00 Ve
HETATM 7 APOL STP C 13 34.349 30.277 102.939 0.00 0.00 Ve
HETATM 8417 POL STP C 13 33.114 28.047 99.539 0.00 0.00 Ve
HETATM 8419 POL STP C 13 32.489 27.646 99.483 0.00 0.00 Ve
HETATM 10 APOL STP C 13 34.752 28.733 104.251 0.00 0.00 Ve
HETATM 11 APOL STP C 13 33.813 29.857 103.657 0.00 0.00 Ve
HETATM 12 APOL STP C 13 34.877 28.687 104.305 0.00 0.00 Ve
HETATM 13 APOL STP C 13 31.668 28.911 100.502 0.00 0.00 Ve
HETATM 14 APOL STP C 13 31.619 28.074 99.615 0.00 0.00 Ve
HETATM 15 APOL STP C 13 31.567 28.059 99.487 0.00 0.00 Ve
HETATM10906 POL STP C 13 31.133 28.463 98.906 0.00 0.00 Ve
HETATM10906 POL STP C 13 31.186 27.910 99.219 0.00 0.00 Ve
HETATM 18 APOL STP C 13 31.110 27.875 99.243 0.00 0.00 Ve
HETATM 19 APOL STP C 13 30.949 27.760 99.952 0.00 0.00 Ve
HETATM 8118 POL STP C 14 9.338 36.065 91.090 0.00 0.00 Ve
HETATM 2 APOL STP C 14 7.352 35.862 87.495 0.00 0.00 Ve
HETATM 9731 POL STP C 14 6.464 36.682 90.711 0.00 0.00 Ve
HETATM 4 APOL STP C 14 8.709 37.425 90.465 0.00 0.00 Ve
HETATM 9739 POL STP C 14 10.579 36.939 93.392 0.00 0.00 Ve
HETATM 6 APOL STP C 14 10.107 37.502 92.785 0.00 0.00 Ve
HETATM 9821 POL STP C 14 6.429 36.517 90.654 0.00 0.00 Ve
HETATM10736 POL STP C 14 6.692 35.691 89.955 0.00 0.00 Ve
HETATM 9 APOL STP C 14 8.693 36.612 89.523 0.00 0.00 Ve
HETATM10793 POL STP C 14 9.334 36.059 91.070 0.00 0.00 Ve
HETATM13337 POL STP C 14 8.268 37.561 85.906 0.00 0.00 Ve
HETATM13337 POL STP C 14 8.139 37.480 86.075 0.00 0.00 Ve
HETATM15736 POL STP C 14 7.321 35.382 87.931 0.00 0.00 Ve
HETATM15737 POL STP C 14 7.743 35.844 89.059 0.00 0.00 Ve
HETATM15737 POL STP C 14 7.614 35.704 89.102 0.00 0.00 Ve
HETATM 16 APOL STP C 14 7.919 35.710 89.126 0.00 0.00 Ve
HETATM16410 POL STP C 14 7.673 35.165 89.318 0.00 0.00 Ve
HETATM16410 POL STP C 14 7.743 35.221 89.302 0.00 0.00 Ve
HETATM 1 APOL STP C 15 16.180 14.623 59.629 0.00 0.00 Ve
HETATM 2652 POL STP C 15 16.428 14.808 58.817 0.00 0.00 Ve
HETATM 3 APOL STP C 15 15.321 13.791 60.576 0.00 0.00 Ve
HETATM 3043 POL STP C 15 14.340 12.745 60.735 0.00 0.00 Ve
HETATM 5 APOL STP C 15 14.751 13.563 61.643 0.00 0.00 Ve
HETATM 6 APOL STP C 15 14.568 13.358 61.648 0.00 0.00 Ve
HETATM 7 APOL STP C 15 15.272 14.655 61.858 0.00 0.00 Ve
HETATM 8 APOL STP C 15 15.269 14.658 61.861 0.00 0.00 Ve
HETATM 9 APOL STP C 15 16.264 14.997 59.931 0.00 0.00 Ve
HETATM 3954 POL STP C 15 16.482 15.257 59.396 0.00 0.00 Ve
HETATM 3954 POL STP C 15 17.079 16.040 58.511 0.00 0.00 Ve
HETATM 5104 POL STP C 15 17.429 15.955 59.144 0.00 0.00 Ve
HETATM 13 APOL STP C 15 16.956 15.444 58.394 0.00 0.00 Ve
HETATM 5105 POL STP C 15 16.587 15.344 59.248 0.00 0.00 Ve
HETATM 5105 POL STP C 15 17.002 15.845 58.641 0.00 0.00 Ve
HETATM 16 APOL STP C 15 16.643 14.959 60.427 0.00 0.00 Ve
HETATM 1 APOL STP C 16 22.389 17.452 54.886 0.00 0.00 Ve
HETATM 6583 POL STP C 16 22.198 16.774 57.024 0.00 0.00 Ve
HETATM 6583 POL STP C 16 22.229 16.299 56.854 0.00 0.00 Ve
HETATM 8971 POL STP C 16 22.220 17.437 57.715 0.00 0.00 Ve
HETATM11617 POL STP C 16 20.872 19.853 58.188 0.00 0.00 Ve
HETATM11617 POL STP C 16 20.689 19.468 58.320 0.00 0.00 Ve
HETATM11617 POL STP C 16 20.840 19.375 58.516 0.00 0.00 Ve
HETATM 8 APOL STP C 16 20.725 19.638 58.115 0.00 0.00 Ve
HETATM 9 APOL STP C 16 20.595 19.419 58.109 0.00 0.00 Ve
HETATM11617 POL STP C 16 20.773 19.325 58.353 0.00 0.00 Ve
HETATM11617 POL STP C 16 20.607 19.377 58.096 0.00 0.00 Ve
HETATM11617 POL STP C 16 20.759 19.246 58.085 0.00 0.00 Ve
HETATM 13 APOL STP C 16 20.667 19.316 58.064 0.00 0.00 Ve
HETATM 14 APOL STP C 16 20.779 19.405 58.047 0.00 0.00 Ve
HETATM15564 POL STP C 16 21.425 21.065 58.117 0.00 0.00 Ve
HETATM 16 APOL STP C 16 21.453 21.222 58.033 0.00 0.00 Ve
HETATM 3510 POL STP C 17 25.174 18.219 102.974 0.00 0.00 Ve
HETATM 5818 POL STP C 17 25.199 18.226 102.932 0.00 0.00 Ve
HETATM 5818 POL STP C 17 25.326 16.386 101.266 0.00 0.00 Ve
HETATM 5818 POL STP C 17 25.788 19.373 101.422 0.00 0.00 Ve
HETATM 5818 POL STP C 17 25.705 17.371 102.299 0.00 0.00 Ve
HETATM 5818 POL STP C 17 25.906 18.450 102.503 0.00 0.00 Ve
HETATM 6116 POL STP C 17 24.018 19.385 103.636 0.00 0.00 Ve
HETATM 7410 POL STP C 17 25.933 20.105 101.001 0.00 0.00 Ve
HETATM 7410 POL STP C 17 25.897 19.725 101.681 0.00 0.00 Ve
HETATM 7410 POL STP C 17 26.028 19.445 102.420 0.00 0.00 Ve
HETATM 7413 POL STP C 17 24.536 20.354 103.313 0.00 0.00 Ve
HETATM 7413 POL STP C 17 24.560 20.478 103.397 0.00 0.00 Ve
HETATM 7420 POL STP C 17 24.145 20.692 103.141 0.00 0.00 Ve
HETATM10027 POL STP C 17 27.092 20.122 102.715 0.00 0.00 Ve
HETATM10027 POL STP C 17 27.217 20.540 102.988 0.00 0.00 Ve
HETATM10027 POL STP C 17 28.526 19.406 103.321 0.00 0.00 Ve
HETATM10028 POL STP C 17 29.585 19.821 104.201 0.00 0.00 Ve
HETATM14677 POL STP C 17 26.471 21.638 103.888 0.00 0.00 Ve
HETATM14741 POL STP C 17 27.293 21.174 102.683 0.00 0.00 Ve
HETATM 4448 POL STP C 18 29.588 17.664 79.254 0.00 0.00 Ve
HETATM 2 APOL STP C 18 28.147 15.706 79.363 0.00 0.00 Ve
HETATM 6080 POL STP C 18 27.964 14.902 79.498 0.00 0.00 Ve
HETATM 6080 POL STP C 18 28.650 15.745 79.406 0.00 0.00 Ve
HETATM 6080 POL STP C 18 29.000 15.290 79.529 0.00 0.00 Ve
HETATM 6 APOL STP C 18 32.041 16.089 82.237 0.00 0.00 Ve
HETATM 8121 POL STP C 18 29.829 15.757 79.981 0.00 0.00 Ve
HETATM 8121 POL STP C 18 29.587 17.657 79.261 0.00 0.00 Ve
HETATM 9 APOL STP C 18 29.919 17.601 79.235 0.00 0.00 Ve
HETATM 8122 POL STP C 18 29.593 17.661 79.258 0.00 0.00 Ve
HETATM 8352 POL STP C 18 29.732 15.881 82.059 0.00 0.00 Ve
HETATM 12 APOL STP C 18 29.621 15.938 80.677 0.00 0.00 Ve
HETATM 8352 POL STP C 18 29.123 16.675 79.719 0.00 0.00 Ve
HETATM 14 APOL STP C 18 29.211 16.534 79.762 0.00 0.00 Ve
HETATM 8352 POL STP C 18 29.069 16.638 79.701 0.00 0.00 Ve
HETATM 16 APOL STP C 18 29.064 16.625 79.701 0.00 0.00 Ve
HETATM 17 APOL STP C 18 29.034 16.637 79.702 0.00 0.00 Ve

390
tests/reference_output/3LKF_out/3LKF_pockets.pqr
View File

@@ -203,192 +203,208 @@ ATOM 199 O STP 7 18.320 18.736 113.928 0.00 4.14
ATOM 200 C STP 7 16.075 19.168 113.443 0.00 3.76
ATOM 201 C STP 7 16.021 19.691 113.267 0.00 3.47
ATOM 202 C STP 7 18.721 19.401 114.167 0.00 3.70
ATOM 203 O STP 8 29.635 35.275 104.417 0.00 4.55
ATOM 204 O STP 8 31.721 33.358 103.035 0.00 4.09
ATOM 205 O STP 8 30.559 34.516 104.012 0.00 4.22
ATOM 206 O STP 8 31.807 32.492 102.943 0.00 3.92
ATOM 207 O STP 8 26.555 35.915 100.036 0.00 3.50
ATOM 208 O STP 8 27.047 37.449 101.540 0.00 4.20
ATOM 209 O STP 8 29.466 34.343 104.595 0.00 3.97
ATOM 210 O STP 8 30.183 33.588 104.297 0.00 3.68
ATOM 211 O STP 8 26.774 35.761 103.700 0.00 3.45
ATOM 212 O STP 8 29.216 35.520 104.371 0.00 4.59
ATOM 213 O STP 8 27.252 34.633 104.079 0.00 3.68
ATOM 214 O STP 8 27.402 34.055 104.653 0.00 3.67
ATOM 215 O STP 8 27.866 37.514 103.235 0.00 4.54
ATOM 216 O STP 8 26.643 36.474 100.631 0.00 3.72
ATOM 217 O STP 8 27.030 34.647 103.478 0.00 3.41
ATOM 218 C STP 8 27.229 35.248 101.256 0.00 3.50
ATOM 219 O STP 8 27.453 35.364 103.563 0.00 3.96
ATOM 220 O STP 8 27.140 35.794 103.487 0.00 3.79
ATOM 221 O STP 8 27.418 35.515 101.749 0.00 3.68
ATOM 222 O STP 8 27.057 36.943 101.661 0.00 4.08
ATOM 223 C STP 8 26.582 35.766 100.199 0.00 3.52
ATOM 224 C STP 8 26.715 35.527 100.357 0.00 3.45
ATOM 225 O STP 8 27.768 35.942 103.238 0.00 4.31
ATOM 226 O STP 8 27.710 36.120 103.185 0.00 4.32
ATOM 227 O STP 8 27.291 38.285 101.884 0.00 4.51
ATOM 228 O STP 8 27.550 38.840 101.731 0.00 4.59
ATOM 229 O STP 8 27.106 37.734 101.608 0.00 4.29
ATOM 230 O STP 8 26.239 37.052 101.194 0.00 3.65
ATOM 231 O STP 8 26.654 36.790 100.832 0.00 3.85
ATOM 232 O STP 8 26.854 37.168 101.317 0.00 4.09
ATOM 233 C STP 8 26.833 37.125 101.294 0.00 4.08
ATOM 234 C STP 8 26.817 37.091 101.248 0.00 4.06
ATOM 235 O STP 9 17.155 39.542 115.152 0.00 3.44
ATOM 236 O STP 9 16.074 39.330 112.829 0.00 4.50
ATOM 237 O STP 9 15.927 39.002 110.584 0.00 4.33
ATOM 238 C STP 9 16.444 36.421 109.986 0.00 3.73
ATOM 239 C STP 9 16.294 37.192 109.876 0.00 3.82
ATOM 240 C STP 9 16.916 36.082 109.608 0.00 3.59
ATOM 241 C STP 9 17.018 36.641 109.307 0.00 3.53
ATOM 242 O STP 9 16.163 38.436 113.238 0.00 3.97
ATOM 243 O STP 9 16.242 38.507 112.872 0.00 4.05
ATOM 244 C STP 9 16.210 37.483 111.779 0.00 3.62
ATOM 245 C STP 9 16.467 36.258 110.711 0.00 3.55
ATOM 246 C STP 9 14.927 37.895 109.272 0.00 3.44
ATOM 247 C STP 9 15.152 37.916 109.363 0.00 3.53
ATOM 248 O STP 9 15.702 39.501 110.680 0.00 4.54
ATOM 249 O STP 9 16.408 37.882 114.305 0.00 3.42
ATOM 250 C STP 10 21.908 31.055 67.757 0.00 3.47
ATOM 251 O STP 10 19.499 35.206 67.809 0.00 3.55
ATOM 252 C STP 10 21.527 32.154 67.579 0.00 3.91
ATOM 253 O STP 10 22.600 32.585 69.609 0.00 3.46
ATOM 254 C STP 10 22.783 33.044 68.306 0.00 4.17
ATOM 255 C STP 10 22.266 32.431 68.120 0.00 3.94
ATOM 256 O STP 10 23.898 33.392 70.566 0.00 3.99
ATOM 257 O STP 10 19.479 33.008 65.503 0.00 3.53
ATOM 258 O STP 10 20.684 34.901 66.897 0.00 4.39
ATOM 259 C STP 10 21.349 33.056 67.002 0.00 4.19
ATOM 260 C STP 10 22.508 34.312 67.323 0.00 4.59
ATOM 261 C STP 10 22.083 33.908 67.274 0.00 4.44
ATOM 262 O STP 10 20.339 30.719 67.366 0.00 3.43
ATOM 263 C STP 10 20.945 31.944 67.440 0.00 3.80
ATOM 264 C STP 10 19.887 31.894 66.230 0.00 3.48
ATOM 265 C STP 10 20.426 33.848 66.761 0.00 4.13
ATOM 266 C STP 10 20.897 32.958 66.857 0.00 4.13
ATOM 267 O STP 10 19.723 32.856 65.919 0.00 3.73
ATOM 268 C STP 10 20.109 32.578 66.135 0.00 3.79
ATOM 269 O STP 10 19.428 32.688 65.853 0.00 3.56
ATOM 270 O STP 11 35.128 23.419 83.584 0.00 4.18
ATOM 271 C STP 11 34.226 23.661 82.399 0.00 3.65
ATOM 272 O STP 11 34.467 23.638 82.591 0.00 3.73
ATOM 273 O STP 11 34.008 23.582 82.515 0.00 3.59
ATOM 274 C STP 11 33.749 22.575 84.721 0.00 4.17
ATOM 275 O STP 11 34.311 22.835 84.868 0.00 4.48
ATOM 276 O STP 11 33.853 23.208 85.707 0.00 4.35
ATOM 277 O STP 11 33.021 22.461 84.897 0.00 3.87
ATOM 278 O STP 11 32.717 22.437 84.806 0.00 3.69
ATOM 279 O STP 11 31.909 22.874 85.583 0.00 3.48
ATOM 280 O STP 11 32.100 23.471 86.133 0.00 3.60
ATOM 281 O STP 11 31.967 22.909 85.661 0.00 3.53
ATOM 282 O STP 11 33.544 22.797 87.164 0.00 3.70
ATOM 283 O STP 11 33.073 23.103 85.924 0.00 4.06
ATOM 284 O STP 11 32.764 22.881 85.714 0.00 3.89
ATOM 285 C STP 12 33.237 29.739 101.689 0.00 3.84
ATOM 286 C STP 12 32.072 27.981 99.609 0.00 3.85
ATOM 287 C STP 12 32.229 27.927 99.623 0.00 3.85
ATOM 288 C STP 12 34.004 29.397 101.485 0.00 4.12
ATOM 289 C STP 12 32.260 27.967 99.633 0.00 3.86
ATOM 290 C STP 12 34.457 28.230 104.339 0.00 3.62
ATOM 291 C STP 12 34.349 30.277 102.939 0.00 4.64
ATOM 292 O STP 12 33.114 28.047 99.539 0.00 3.84
ATOM 293 O STP 12 32.489 27.646 99.483 0.00 3.71
ATOM 294 C STP 12 34.752 28.733 104.251 0.00 4.08
ATOM 295 C STP 12 33.813 29.857 103.657 0.00 4.00
ATOM 296 C STP 12 34.877 28.687 104.305 0.00 4.11
ATOM 297 C STP 12 31.668 28.911 100.502 0.00 3.47
ATOM 298 C STP 12 31.619 28.074 99.615 0.00 3.82
ATOM 299 C STP 12 31.567 28.059 99.487 0.00 3.81
ATOM 300 O STP 12 31.133 28.463 98.906 0.00 3.43
ATOM 301 O STP 12 31.186 27.910 99.219 0.00 3.65
ATOM 302 C STP 12 31.110 27.875 99.243 0.00 3.60
ATOM 303 C STP 12 30.949 27.760 99.952 0.00 3.42
ATOM 304 O STP 13 9.338 36.065 91.090 0.00 3.45
ATOM 305 C STP 13 7.352 35.862 87.495 0.00 3.84
ATOM 306 O STP 13 6.464 36.682 90.711 0.00 3.98
ATOM 307 C STP 13 8.709 37.425 90.465 0.00 4.65
ATOM 308 O STP 13 10.579 36.939 93.392 0.00 3.60
ATOM 309 C STP 13 10.107 37.502 92.785 0.00 3.91
ATOM 310 O STP 13 6.429 36.517 90.654 0.00 3.89
ATOM 311 O STP 13 6.692 35.691 89.955 0.00 3.64
ATOM 312 C STP 13 8.693 36.612 89.523 0.00 4.54
ATOM 313 O STP 13 9.334 36.059 91.070 0.00 3.45
ATOM 314 O STP 13 8.268 37.561 85.906 0.00 4.33
ATOM 315 O STP 13 8.139 37.480 86.075 0.00 4.31
ATOM 316 O STP 13 7.321 35.382 87.931 0.00 3.80
ATOM 317 O STP 13 7.743 35.844 89.059 0.00 4.29
ATOM 318 O STP 13 7.614 35.704 89.102 0.00 4.18
ATOM 319 C STP 13 7.919 35.710 89.126 0.00 4.16
ATOM 320 O STP 13 7.673 35.165 89.318 0.00 3.71
ATOM 321 O STP 13 7.743 35.221 89.302 0.00 3.75
ATOM 322 C STP 14 16.180 14.623 59.629 0.00 3.89
ATOM 323 O STP 14 16.428 14.808 58.817 0.00 4.23
ATOM 324 C STP 14 15.321 13.791 60.576 0.00 3.43
ATOM 325 O STP 14 14.340 12.745 60.735 0.00 3.42
ATOM 326 C STP 14 14.751 13.563 61.643 0.00 3.48
ATOM 327 C STP 14 14.568 13.358 61.648 0.00 3.48
ATOM 328 C STP 14 15.272 14.655 61.858 0.00 3.58
ATOM 329 C STP 14 15.269 14.658 61.861 0.00 3.57
ATOM 330 C STP 14 16.264 14.997 59.931 0.00 3.90
ATOM 331 O STP 14 16.482 15.257 59.396 0.00 4.13
ATOM 332 O STP 14 17.079 16.040 58.511 0.00 4.54
ATOM 333 O STP 14 17.429 15.955 59.144 0.00 3.93
ATOM 334 C STP 14 16.956 15.444 58.394 0.00 4.54
ATOM 335 O STP 14 16.587 15.344 59.248 0.00 4.19
ATOM 336 O STP 14 17.002 15.845 58.641 0.00 4.48
ATOM 337 C STP 14 16.643 14.959 60.427 0.00 3.45
ATOM 338 C STP 15 22.389 17.452 54.886 0.00 3.96
ATOM 339 O STP 15 22.198 16.774 57.024 0.00 4.05
ATOM 340 O STP 15 22.229 16.299 56.854 0.00 4.14
ATOM 341 O STP 15 22.220 17.437 57.715 0.00 3.66
ATOM 342 O STP 15 20.872 19.853 58.188 0.00 4.10
ATOM 343 O STP 15 20.689 19.468 58.320 0.00 4.30
ATOM 344 O STP 15 20.840 19.375 58.516 0.00 4.14
ATOM 345 C STP 15 20.725 19.638 58.115 0.00 4.29
ATOM 346 C STP 15 20.595 19.419 58.109 0.00 4.45
ATOM 347 O STP 15 20.773 19.325 58.353 0.00 4.25
ATOM 348 O STP 15 20.607 19.377 58.096 0.00 4.45
ATOM 349 O STP 15 20.759 19.246 58.085 0.00 4.35
ATOM 350 C STP 15 20.667 19.316 58.064 0.00 4.42
ATOM 351 C STP 15 20.779 19.405 58.047 0.00 4.30
ATOM 352 O STP 15 21.425 21.065 58.117 0.00 3.45
ATOM 353 C STP 15 21.453 21.222 58.033 0.00 3.44
ATOM 354 O STP 16 25.174 18.219 102.974 0.00 4.14
ATOM 355 O STP 16 25.199 18.226 102.932 0.00 4.17
ATOM 356 O STP 16 25.326 16.386 101.266 0.00 4.69
ATOM 357 O STP 16 25.788 19.373 101.422 0.00 3.76
ATOM 358 O STP 16 25.705 17.371 102.299 0.00 4.63
ATOM 359 O STP 16 25.906 18.450 102.503 0.00 4.44
ATOM 360 O STP 16 24.018 19.385 103.636 0.00 3.63
ATOM 361 O STP 16 25.933 20.105 101.001 0.00 3.58
ATOM 362 O STP 16 25.897 19.725 101.681 0.00 3.91
ATOM 363 O STP 16 26.028 19.445 102.420 0.00 4.32
ATOM 364 O STP 16 24.536 20.354 103.313 0.00 3.70
ATOM 365 O STP 16 24.560 20.478 103.397 0.00 3.64
ATOM 366 O STP 16 24.145 20.692 103.141 0.00 3.40
ATOM 367 O STP 16 27.092 20.122 102.715 0.00 4.19
ATOM 368 O STP 16 27.217 20.540 102.988 0.00 4.02
ATOM 369 O STP 16 28.526 19.406 103.321 0.00 4.32
ATOM 370 O STP 16 29.585 19.821 104.201 0.00 4.47
ATOM 371 O STP 16 26.471 21.638 103.888 0.00 3.41
ATOM 372 O STP 16 27.293 21.174 102.683 0.00 3.51
ATOM 373 O STP 17 29.588 17.664 79.254 0.00 3.67
ATOM 374 C STP 17 28.147 15.706 79.363 0.00 3.50
ATOM 375 O STP 17 27.964 14.902 79.498 0.00 3.44
ATOM 376 O STP 17 28.650 15.745 79.406 0.00 3.79
ATOM 377 O STP 17 29.000 15.290 79.529 0.00 4.01
ATOM 378 C STP 17 32.041 16.089 82.237 0.00 3.75
ATOM 379 O STP 17 29.829 15.757 79.981 0.00 4.37
ATOM 380 O STP 17 29.587 17.657 79.261 0.00 3.68
ATOM 381 C STP 17 29.919 17.601 79.235 0.00 3.69
ATOM 382 O STP 17 29.593 17.661 79.258 0.00 3.68
ATOM 383 O STP 17 29.732 15.881 82.059 0.00 3.48
ATOM 384 C STP 17 29.621 15.938 80.677 0.00 3.87
ATOM 385 O STP 17 29.123 16.675 79.719 0.00 3.96
ATOM 386 C STP 17 29.211 16.534 79.762 0.00 4.01
ATOM 387 O STP 17 29.069 16.638 79.701 0.00 3.95
ATOM 388 C STP 17 29.064 16.625 79.701 0.00 3.94
ATOM 389 C STP 17 29.034 16.637 79.702 0.00 3.92
ATOM 203 O STP 8 27.848 14.269 70.955 0.00 4.07
ATOM 204 C STP 8 26.856 13.932 70.552 0.00 3.80
ATOM 205 O STP 8 26.258 14.090 70.235 0.00 3.66
ATOM 206 O STP 8 31.563 15.090 72.253 0.00 4.52
ATOM 207 O STP 8 27.812 16.042 70.376 0.00 3.76
ATOM 208 O STP 8 29.753 16.160 70.922 0.00 3.73
ATOM 209 O STP 8 31.264 16.063 69.958 0.00 3.51
ATOM 210 O STP 8 31.284 15.485 71.934 0.00 4.29
ATOM 211 O STP 8 30.785 16.527 72.209 0.00 3.49
ATOM 212 O STP 8 26.336 17.088 69.215 0.00 3.64
ATOM 213 O STP 8 26.294 17.026 69.541 0.00 3.83
ATOM 214 O STP 8 26.218 16.956 69.630 0.00 3.88
ATOM 215 C STP 8 25.676 17.696 70.116 0.00 3.58
ATOM 216 C STP 8 25.673 17.844 70.102 0.00 3.51
ATOM 217 O STP 8 25.661 16.553 69.012 0.00 3.50
ATOM 218 O STP 8 25.877 16.686 69.524 0.00 3.79
ATOM 219 O STP 9 29.635 35.275 104.417 0.00 4.55
ATOM 220 O STP 9 31.721 33.358 103.035 0.00 4.09
ATOM 221 O STP 9 30.559 34.516 104.012 0.00 4.22
ATOM 222 O STP 9 31.807 32.492 102.943 0.00 3.92
ATOM 223 O STP 9 26.555 35.915 100.036 0.00 3.50
ATOM 224 O STP 9 27.047 37.449 101.540 0.00 4.20
ATOM 225 O STP 9 29.466 34.343 104.595 0.00 3.97
ATOM 226 O STP 9 30.183 33.588 104.297 0.00 3.68
ATOM 227 O STP 9 26.774 35.761 103.700 0.00 3.45
ATOM 228 O STP 9 29.216 35.520 104.371 0.00 4.59
ATOM 229 O STP 9 27.252 34.633 104.079 0.00 3.68
ATOM 230 O STP 9 27.402 34.055 104.653 0.00 3.67
ATOM 231 O STP 9 27.866 37.514 103.235 0.00 4.54
ATOM 232 O STP 9 26.643 36.474 100.631 0.00 3.72
ATOM 233 O STP 9 27.030 34.647 103.478 0.00 3.41
ATOM 234 C STP 9 27.229 35.248 101.256 0.00 3.50
ATOM 235 O STP 9 27.453 35.364 103.563 0.00 3.96
ATOM 236 O STP 9 27.140 35.794 103.487 0.00 3.79
ATOM 237 O STP 9 27.418 35.515 101.749 0.00 3.68
ATOM 238 O STP 9 27.057 36.943 101.661 0.00 4.08
ATOM 239 C STP 9 26.582 35.766 100.199 0.00 3.52
ATOM 240 C STP 9 26.715 35.527 100.357 0.00 3.45
ATOM 241 O STP 9 27.768 35.942 103.238 0.00 4.31
ATOM 242 O STP 9 27.710 36.120 103.185 0.00 4.32
ATOM 243 O STP 9 27.291 38.285 101.884 0.00 4.51
ATOM 244 O STP 9 27.550 38.840 101.731 0.00 4.59
ATOM 245 O STP 9 27.106 37.734 101.608 0.00 4.29
ATOM 246 O STP 9 26.239 37.052 101.194 0.00 3.65
ATOM 247 O STP 9 26.654 36.790 100.832 0.00 3.85
ATOM 248 O STP 9 26.854 37.168 101.317 0.00 4.09
ATOM 249 C STP 9 26.833 37.125 101.294 0.00 4.08
ATOM 250 C STP 9 26.817 37.091 101.248 0.00 4.06
ATOM 251 O STP 10 17.155 39.542 115.152 0.00 3.44
ATOM 252 O STP 10 16.074 39.330 112.829 0.00 4.50
ATOM 253 O STP 10 15.927 39.002 110.584 0.00 4.33
ATOM 254 C STP 10 16.444 36.421 109.986 0.00 3.73
ATOM 255 C STP 10 16.294 37.192 109.876 0.00 3.82
ATOM 256 C STP 10 16.916 36.082 109.608 0.00 3.59
ATOM 257 C STP 10 17.018 36.641 109.307 0.00 3.53
ATOM 258 O STP 10 16.163 38.436 113.238 0.00 3.97
ATOM 259 O STP 10 16.242 38.507 112.872 0.00 4.05
ATOM 260 C STP 10 16.210 37.483 111.779 0.00 3.62
ATOM 261 C STP 10 16.467 36.258 110.711 0.00 3.55
ATOM 262 C STP 10 14.927 37.895 109.272 0.00 3.44
ATOM 263 C STP 10 15.152 37.916 109.363 0.00 3.53
ATOM 264 O STP 10 15.702 39.501 110.680 0.00 4.54
ATOM 265 O STP 10 16.408 37.882 114.305 0.00 3.42
ATOM 266 C STP 11 21.908 31.055 67.757 0.00 3.47
ATOM 267 O STP 11 19.499 35.206 67.809 0.00 3.55
ATOM 268 C STP 11 21.527 32.154 67.579 0.00 3.91
ATOM 269 O STP 11 22.600 32.585 69.609 0.00 3.46
ATOM 270 C STP 11 22.783 33.044 68.306 0.00 4.17
ATOM 271 C STP 11 22.266 32.431 68.120 0.00 3.94
ATOM 272 O STP 11 23.898 33.392 70.566 0.00 3.99
ATOM 273 O STP 11 19.479 33.008 65.503 0.00 3.53
ATOM 274 O STP 11 20.684 34.901 66.897 0.00 4.39
ATOM 275 C STP 11 21.349 33.056 67.002 0.00 4.19
ATOM 276 C STP 11 22.508 34.312 67.323 0.00 4.59
ATOM 277 C STP 11 22.083 33.908 67.274 0.00 4.44
ATOM 278 O STP 11 20.339 30.719 67.366 0.00 3.43
ATOM 279 C STP 11 20.945 31.944 67.440 0.00 3.80
ATOM 280 C STP 11 19.887 31.894 66.230 0.00 3.48
ATOM 281 C STP 11 20.426 33.848 66.761 0.00 4.13
ATOM 282 C STP 11 20.897 32.958 66.857 0.00 4.13
ATOM 283 O STP 11 19.723 32.856 65.919 0.00 3.73
ATOM 284 C STP 11 20.109 32.578 66.135 0.00 3.79
ATOM 285 O STP 11 19.428 32.688 65.853 0.00 3.56
ATOM 286 O STP 12 35.128 23.419 83.584 0.00 4.18
ATOM 287 C STP 12 34.226 23.661 82.399 0.00 3.65
ATOM 288 O STP 12 34.467 23.638 82.591 0.00 3.73
ATOM 289 O STP 12 34.008 23.582 82.515 0.00 3.59
ATOM 290 C STP 12 33.749 22.575 84.721 0.00 4.17
ATOM 291 O STP 12 34.311 22.835 84.868 0.00 4.48
ATOM 292 O STP 12 33.853 23.208 85.707 0.00 4.35
ATOM 293 O STP 12 33.021 22.461 84.897 0.00 3.87
ATOM 294 O STP 12 32.717 22.437 84.806 0.00 3.69
ATOM 295 O STP 12 31.909 22.874 85.583 0.00 3.48
ATOM 296 O STP 12 32.100 23.471 86.133 0.00 3.60
ATOM 297 O STP 12 31.967 22.909 85.661 0.00 3.53
ATOM 298 O STP 12 33.544 22.797 87.164 0.00 3.70
ATOM 299 O STP 12 33.073 23.103 85.924 0.00 4.06
ATOM 300 O STP 12 32.764 22.881 85.714 0.00 3.89
ATOM 301 C STP 13 33.237 29.739 101.689 0.00 3.84
ATOM 302 C STP 13 32.072 27.981 99.609 0.00 3.85
ATOM 303 C STP 13 32.229 27.927 99.623 0.00 3.85
ATOM 304 C STP 13 34.004 29.397 101.485 0.00 4.12
ATOM 305 C STP 13 32.260 27.967 99.633 0.00 3.86
ATOM 306 C STP 13 34.457 28.230 104.339 0.00 3.62
ATOM 307 C STP 13 34.349 30.277 102.939 0.00 4.64
ATOM 308 O STP 13 33.114 28.047 99.539 0.00 3.84
ATOM 309 O STP 13 32.489 27.646 99.483 0.00 3.71
ATOM 310 C STP 13 34.752 28.733 104.251 0.00 4.08
ATOM 311 C STP 13 33.813 29.857 103.657 0.00 4.00
ATOM 312 C STP 13 34.877 28.687 104.305 0.00 4.11
ATOM 313 C STP 13 31.668 28.911 100.502 0.00 3.47
ATOM 314 C STP 13 31.619 28.074 99.615 0.00 3.82
ATOM 315 C STP 13 31.567 28.059 99.487 0.00 3.81
ATOM 316 O STP 13 31.133 28.463 98.906 0.00 3.43
ATOM 317 O STP 13 31.186 27.910 99.219 0.00 3.65
ATOM 318 C STP 13 31.110 27.875 99.243 0.00 3.60
ATOM 319 C STP 13 30.949 27.760 99.952 0.00 3.42
ATOM 320 O STP 14 9.338 36.065 91.090 0.00 3.45
ATOM 321 C STP 14 7.352 35.862 87.495 0.00 3.84
ATOM 322 O STP 14 6.464 36.682 90.711 0.00 3.98
ATOM 323 C STP 14 8.709 37.425 90.465 0.00 4.65
ATOM 324 O STP 14 10.579 36.939 93.392 0.00 3.60
ATOM 325 C STP 14 10.107 37.502 92.785 0.00 3.91
ATOM 326 O STP 14 6.429 36.517 90.654 0.00 3.89
ATOM 327 O STP 14 6.692 35.691 89.955 0.00 3.64
ATOM 328 C STP 14 8.693 36.612 89.523 0.00 4.54
ATOM 329 O STP 14 9.334 36.059 91.070 0.00 3.45
ATOM 330 O STP 14 8.268 37.561 85.906 0.00 4.33
ATOM 331 O STP 14 8.139 37.480 86.075 0.00 4.31
ATOM 332 O STP 14 7.321 35.382 87.931 0.00 3.80
ATOM 333 O STP 14 7.743 35.844 89.059 0.00 4.29
ATOM 334 O STP 14 7.614 35.704 89.102 0.00 4.18
ATOM 335 C STP 14 7.919 35.710 89.126 0.00 4.16
ATOM 336 O STP 14 7.673 35.165 89.318 0.00 3.71
ATOM 337 O STP 14 7.743 35.221 89.302 0.00 3.75
ATOM 338 C STP 15 16.180 14.623 59.629 0.00 3.89
ATOM 339 O STP 15 16.428 14.808 58.817 0.00 4.23
ATOM 340 C STP 15 15.321 13.791 60.576 0.00 3.43
ATOM 341 O STP 15 14.340 12.745 60.735 0.00 3.42
ATOM 342 C STP 15 14.751 13.563 61.643 0.00 3.48
ATOM 343 C STP 15 14.568 13.358 61.648 0.00 3.48
ATOM 344 C STP 15 15.272 14.655 61.858 0.00 3.58
ATOM 345 C STP 15 15.269 14.658 61.861 0.00 3.57
ATOM 346 C STP 15 16.264 14.997 59.931 0.00 3.90
ATOM 347 O STP 15 16.482 15.257 59.396 0.00 4.13
ATOM 348 O STP 15 17.079 16.040 58.511 0.00 4.54
ATOM 349 O STP 15 17.429 15.955 59.144 0.00 3.93
ATOM 350 C STP 15 16.956 15.444 58.394 0.00 4.54
ATOM 351 O STP 15 16.587 15.344 59.248 0.00 4.19
ATOM 352 O STP 15 17.002 15.845 58.641 0.00 4.48
ATOM 353 C STP 15 16.643 14.959 60.427 0.00 3.45
ATOM 354 C STP 16 22.389 17.452 54.886 0.00 3.96
ATOM 355 O STP 16 22.198 16.774 57.024 0.00 4.05
ATOM 356 O STP 16 22.229 16.299 56.854 0.00 4.14
ATOM 357 O STP 16 22.220 17.437 57.715 0.00 3.66
ATOM 358 O STP 16 20.872 19.853 58.188 0.00 4.10
ATOM 359 O STP 16 20.689 19.468 58.320 0.00 4.30
ATOM 360 O STP 16 20.840 19.375 58.516 0.00 4.14
ATOM 361 C STP 16 20.725 19.638 58.115 0.00 4.29
ATOM 362 C STP 16 20.595 19.419 58.109 0.00 4.45
ATOM 363 O STP 16 20.773 19.325 58.353 0.00 4.25
ATOM 364 O STP 16 20.607 19.377 58.096 0.00 4.45
ATOM 365 O STP 16 20.759 19.246 58.085 0.00 4.35
ATOM 366 C STP 16 20.667 19.316 58.064 0.00 4.42
ATOM 367 C STP 16 20.779 19.405 58.047 0.00 4.30
ATOM 368 O STP 16 21.425 21.065 58.117 0.00 3.45
ATOM 369 C STP 16 21.453 21.222 58.033 0.00 3.44
ATOM 370 O STP 17 25.174 18.219 102.974 0.00 4.14
ATOM 371 O STP 17 25.199 18.226 102.932 0.00 4.17
ATOM 372 O STP 17 25.326 16.386 101.266 0.00 4.69
ATOM 373 O STP 17 25.788 19.373 101.422 0.00 3.76
ATOM 374 O STP 17 25.705 17.371 102.299 0.00 4.63
ATOM 375 O STP 17 25.906 18.450 102.503 0.00 4.44
ATOM 376 O STP 17 24.018 19.385 103.636 0.00 3.63
ATOM 377 O STP 17 25.933 20.105 101.001 0.00 3.58
ATOM 378 O STP 17 25.897 19.725 101.681 0.00 3.91
ATOM 379 O STP 17 26.028 19.445 102.420 0.00 4.32
ATOM 380 O STP 17 24.536 20.354 103.313 0.00 3.70
ATOM 381 O STP 17 24.560 20.478 103.397 0.00 3.64
ATOM 382 O STP 17 24.145 20.692 103.141 0.00 3.40
ATOM 383 O STP 17 27.092 20.122 102.715 0.00 4.19
ATOM 384 O STP 17 27.217 20.540 102.988 0.00 4.02
ATOM 385 O STP 17 28.526 19.406 103.321 0.00 4.32
ATOM 386 O STP 17 29.585 19.821 104.201 0.00 4.47
ATOM 387 O STP 17 26.471 21.638 103.888 0.00 3.41
ATOM 388 O STP 17 27.293 21.174 102.683 0.00 3.51
ATOM 389 O STP 18 29.588 17.664 79.254 0.00 3.67
ATOM 390 C STP 18 28.147 15.706 79.363 0.00 3.50
ATOM 391 O STP 18 27.964 14.902 79.498 0.00 3.44
ATOM 392 O STP 18 28.650 15.745 79.406 0.00 3.79
ATOM 393 O STP 18 29.000 15.290 79.529 0.00 4.01
ATOM 394 C STP 18 32.041 16.089 82.237 0.00 3.75
ATOM 395 O STP 18 29.829 15.757 79.981 0.00 4.37
ATOM 396 O STP 18 29.587 17.657 79.261 0.00 3.68
ATOM 397 C STP 18 29.919 17.601 79.235 0.00 3.69
ATOM 398 O STP 18 29.593 17.661 79.258 0.00 3.68
ATOM 399 O STP 18 29.732 15.881 82.059 0.00 3.48
ATOM 400 C STP 18 29.621 15.938 80.677 0.00 3.87
ATOM 401 O STP 18 29.123 16.675 79.719 0.00 3.96
ATOM 402 C STP 18 29.211 16.534 79.762 0.00 4.01
ATOM 403 O STP 18 29.069 16.638 79.701 0.00 3.95
ATOM 404 C STP 18 29.064 16.625 79.701 0.00 3.94
ATOM 405 C STP 18 29.034 16.637 79.702 0.00 3.92
TER
END

62
tests/reference_output/3LKF_out/pockets/pocket10_atm.pdb
View File

@@ -3,37 +3,37 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 10:
HEADER 0 - Pocket Score : 0.0927
HEADER 1 - Drug Score : 0.0344
HEADER 2 - Number of alpha spheres : 20
HEADER 3 - Mean alpha-sphere radius : 3.8829
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4585
HEADER 5 - Mean B-factor of pocket residues : 0.3210
HEADER 6 - Hydrophobicity Score : 16.1111
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 4.5556
HEADER 9 - Pocket volume (Monte Carlo) : 273.2084
HEADER 10 - Pocket volume (convex hull) : 17.1384
HEADER 0 - Pocket Score : 0.0937
HEADER 1 - Drug Score : 0.0083
HEADER 2 - Number of alpha spheres : 15
HEADER 3 - Mean alpha-sphere radius : 3.8042
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4998
HEADER 5 - Mean B-factor of pocket residues : 0.1368
HEADER 6 - Hydrophobicity Score : 38.1000
HEADER 7 - Polarity Score : 3
HEADER 8 - Amino Acid based volume Score : 4.5000
HEADER 9 - Pocket volume (Monte Carlo) : 234.3614
HEADER 10 - Pocket volume (convex hull) : 9.4487
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 11.0000
HEADER 13 - Number of apolar alpha sphere : 12
HEADER 14 - Proportion of apolar alpha sphere : 0.6000
ATOM 122 CB LEU A 18 22.045 29.731 64.557 0.00 0.00 C 0
ATOM 124 CD1 LEU A 18 24.267 30.616 65.256 0.00 0.00 C 0
ATOM 292 OD1 ASN A 39 20.406 30.168 70.752 0.00 0.00 O 0
ATOM 1014 CE1 PHE A 138 23.962 29.434 70.030 0.00 0.00 C 0
ATOM 144 CD LYS A 20 17.901 33.427 70.437 0.00 0.00 C 0
ATOM 145 CE LYS A 20 19.355 33.119 70.681 0.00 0.00 C 0
ATOM 53 OG SER A 8 16.356 34.411 66.355 0.47 6.43 O 0
ATOM 146 NZ LYS A 20 20.064 34.316 71.202 0.00 0.00 N 0
ATOM 1031 OE2 GLU A 140 23.217 32.573 74.416 0.48 4.29 O 0
ATOM 1020 O SER A 139 26.969 31.284 72.009 0.69 7.50 O 0
ATOM 65 CB LYS A 10 21.760 33.541 62.865 0.00 0.00 C 0
ATOM 51 O SER A 8 16.258 32.199 64.313 0.00 0.00 O 0
ATOM 121 O LEU A 18 19.359 30.404 63.126 0.82 2.14 O 0
ATOM 66 CG LYS A 10 23.276 33.636 62.853 0.00 0.00 C 0
ATOM 142 CB LYS A 20 17.330 31.822 68.593 0.00 0.00 C 0
ATOM 129 O TYR A 19 17.688 28.561 67.058 0.56 2.14 O 0
ATOM 120 C LEU A 18 19.687 29.423 63.783 0.00 0.00 C 0
HEADER 12 - Local hydrophobic density Score : 7.0000
HEADER 13 - Number of apolar alpha sphere : 8
HEADER 14 - Proportion of apolar alpha sphere : 0.5333
ATOM 1564 O PHE A 207 19.784 37.414 114.515 0.31 9.64 O 0
ATOM 1545 CA GLN A 205 15.362 38.483 117.893 0.00 0.00 C 0
ATOM 1546 C GLN A 205 16.757 37.943 118.174 0.00 0.00 C 0
ATOM 1547 O GLN A 205 17.676 38.718 118.453 0.52 9.64 O 0
ATOM 1575 O ILE A 208 19.802 37.256 111.388 0.00 0.00 O 0
ATOM 503 CG PRO A 66 13.089 35.958 112.796 0.00 0.00 C 0
ATOM 1543 O GLY A 204 13.464 37.453 115.983 0.59 6.43 O 0
ATOM 1590 CG GLN A 210 16.915 38.626 106.389 0.00 0.00 C 0
ATOM 1585 N GLN A 210 19.515 39.441 108.208 0.26 4.37 N 0
ATOM 504 CD PRO A 66 12.986 35.910 111.296 0.00 0.00 C 0
ATOM 481 CZ PHE A 63 14.872 35.623 106.695 0.00 0.00 C 0
ATOM 588 CD1 LEU A 76 15.868 32.769 110.503 0.00 0.00 C 0
ATOM 1619 SD MET A 213 19.147 35.012 107.010 0.00 0.00 S 0
ATOM 1565 CB PHE A 207 17.953 34.911 113.636 0.00 0.00 C 0
ATOM 1593 NE2 GLN A 210 14.691 39.514 106.250 0.48 7.66 N 0
ATOM 493 CB LYS A 65 11.567 37.595 108.617 0.00 0.00 C 0
ATOM 1561 N PHE A 207 18.491 35.712 115.922 0.00 0.00 N 0
TER
END

61
tests/reference_output/3LKF_out/pockets/pocket10_vert.pqr
View File

@@ -4,39 +4,34 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 10:
HEADER 0 - Pocket Score : 0.0927
HEADER 1 - Drug Score : 0.0344
HEADER 2 - Number of V. Vertices : 20
HEADER 3 - Mean alpha-sphere radius : 3.8829
HEADER 4 - Mean alpha-sphere SA : 0.4585
HEADER 5 - Mean B-factor : 0.3210
HEADER 6 - Hydrophobicity Score : 16.1111
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.5556
HEADER 9 - Real volume (approximation) : 273.2084
HEADER 0 - Pocket Score : 0.0937
HEADER 1 - Drug Score : 0.0083
HEADER 2 - Number of V. Vertices : 15
HEADER 3 - Mean alpha-sphere radius : 3.8042
HEADER 4 - Mean alpha-sphere SA : 0.4998
HEADER 5 - Mean B-factor : 0.1368
HEADER 6 - Hydrophobicity Score : 38.1000
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 4.5000
HEADER 9 - Real volume (approximation) : 234.3614
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 11.0000
HEADER 12 - Number of apolar alpha sphere : 12
HEADER 13 - Proportion of apolar alpha sphere : 0.6000
ATOM 1 C STP 10 21.908 31.055 67.757 0.00 3.47
ATOM 2 O STP 10 19.499 35.206 67.809 0.00 3.55
ATOM 3 C STP 10 21.527 32.154 67.579 0.00 3.91
ATOM 4 O STP 10 22.600 32.585 69.609 0.00 3.46
ATOM 5 C STP 10 22.783 33.044 68.306 0.00 4.17
ATOM 6 C STP 10 22.266 32.431 68.120 0.00 3.94
ATOM 7 O STP 10 23.898 33.392 70.566 0.00 3.99
ATOM 8 O STP 10 19.479 33.008 65.503 0.00 3.53
ATOM 9 O STP 10 20.684 34.901 66.897 0.00 4.39
ATOM 10 C STP 10 21.349 33.056 67.002 0.00 4.19
ATOM 11 C STP 10 22.508 34.312 67.323 0.00 4.59
ATOM 12 C STP 10 22.083 33.908 67.274 0.00 4.44
ATOM 13 O STP 10 20.339 30.719 67.366 0.00 3.43
ATOM 14 C STP 10 20.945 31.944 67.440 0.00 3.80
ATOM 15 C STP 10 19.887 31.894 66.230 0.00 3.48
ATOM 16 C STP 10 20.426 33.848 66.761 0.00 4.13
ATOM 17 C STP 10 20.897 32.958 66.857 0.00 4.13
ATOM 18 O STP 10 19.723 32.856 65.919 0.00 3.73
ATOM 19 C STP 10 20.109 32.578 66.135 0.00 3.79
ATOM 20 O STP 10 19.428 32.688 65.853 0.00 3.56
HEADER 11 - Local hydrophobic density Score : 7.0000
HEADER 12 - Number of apolar alpha sphere : 8
HEADER 13 - Proportion of apolar alpha sphere : 0.5333
ATOM 1 O STP 10 17.155 39.542 115.152 0.00 3.44
ATOM 2 O STP 10 16.074 39.330 112.829 0.00 4.50
ATOM 3 O STP 10 15.927 39.002 110.584 0.00 4.33
ATOM 4 C STP 10 16.444 36.421 109.986 0.00 3.73
ATOM 5 C STP 10 16.294 37.192 109.876 0.00 3.82
ATOM 6 C STP 10 16.916 36.082 109.608 0.00 3.59
ATOM 7 C STP 10 17.018 36.641 109.307 0.00 3.53
ATOM 8 O STP 10 16.163 38.436 113.238 0.00 3.97
ATOM 9 O STP 10 16.242 38.507 112.872 0.00 4.05
ATOM 10 C STP 10 16.210 37.483 111.779 0.00 3.62
ATOM 11 C STP 10 16.467 36.258 110.711 0.00 3.55
ATOM 12 C STP 10 14.927 37.895 109.272 0.00 3.44
ATOM 13 C STP 10 15.152 37.916 109.363 0.00 3.53
ATOM 14 O STP 10 15.702 39.501 110.680 0.00 4.54
ATOM 15 O STP 10 16.408 37.882 114.305 0.00 3.42
TER
END

58
tests/reference_output/3LKF_out/pockets/pocket11_atm.pdb
View File

@@ -3,35 +3,37 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 11:
HEADER 0 - Pocket Score : 0.0793
HEADER 1 - Drug Score : 0.0004
HEADER 2 - Number of alpha spheres : 15
HEADER 3 - Mean alpha-sphere radius : 3.8644
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5327
HEADER 5 - Mean B-factor of pocket residues : 0.2732
HEADER 6 - Hydrophobicity Score : -10.7778
HEADER 0 - Pocket Score : 0.0927
HEADER 1 - Drug Score : 0.0344
HEADER 2 - Number of alpha spheres : 20
HEADER 3 - Mean alpha-sphere radius : 3.8829
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4585
HEADER 5 - Mean B-factor of pocket residues : 0.3210
HEADER 6 - Hydrophobicity Score : 16.1111
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 3.5556
HEADER 9 - Pocket volume (Monte Carlo) : 176.0713
HEADER 10 - Pocket volume (convex hull) : 3.7343
HEADER 8 - Amino Acid based volume Score : 4.5556
HEADER 9 - Pocket volume (Monte Carlo) : 274.1165
HEADER 10 - Pocket volume (convex hull) : 17.1384
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 1.0000
HEADER 13 - Number of apolar alpha sphere : 2
HEADER 14 - Proportion of apolar alpha sphere : 0.1333
ATOM 880 ND2 ASN A 112 32.578 26.727 83.495 0.59 4.37 N 0
ATOM 974 N ASN A 126 36.143 26.618 81.096 0.70 2.19 N 0
ATOM 978 CB ASN A 126 37.058 27.112 83.282 0.00 0.00 C 0
ATOM 792 CE LYS A 102 33.744 20.221 81.279 0.00 0.00 C 0
ATOM 970 C SER A 125 35.170 26.429 80.216 0.00 0.00 C 0
ATOM 966 CG2 ILE A 124 31.784 23.341 79.706 0.00 0.00 C 0
ATOM 879 OD1 ASN A 112 30.911 25.249 83.241 0.83 3.21 O 0
ATOM 798 CB ASN A 103 32.750 19.186 86.937 0.00 0.00 C 0
ATOM 790 CG LYS A 102 31.581 19.805 82.481 0.00 0.00 C 0
ATOM 818 ND2 ASN A 105 32.353 25.925 88.751 0.57 5.47 N 0
ATOM 794 N ASN A 103 30.541 19.697 85.980 0.00 0.00 N 0
ATOM 785 N LYS A 102 29.379 21.094 83.985 0.00 0.00 N 0
ATOM 782 CB PRO A 101 28.551 23.793 85.645 0.00 0.00 C 0
ATOM 797 O ASN A 103 30.438 21.125 88.294 0.72 3.21 O 0
ATOM 805 O GLN A 104 32.744 21.383 90.493 0.64 5.36 O 0
HEADER 12 - Local hydrophobic density Score : 11.0000
HEADER 13 - Number of apolar alpha sphere : 12
HEADER 14 - Proportion of apolar alpha sphere : 0.6000
ATOM 122 CB LEU A 18 22.045 29.731 64.557 0.00 0.00 C 0
ATOM 124 CD1 LEU A 18 24.267 30.616 65.256 0.00 0.00 C 0
ATOM 292 OD1 ASN A 39 20.406 30.168 70.752 0.00 0.00 O 0
ATOM 1014 CE1 PHE A 138 23.962 29.434 70.030 0.00 0.00 C 0
ATOM 144 CD LYS A 20 17.901 33.427 70.437 0.00 0.00 C 0
ATOM 145 CE LYS A 20 19.355 33.119 70.681 0.00 0.00 C 0
ATOM 53 OG SER A 8 16.356 34.411 66.355 0.47 6.43 O 0
ATOM 146 NZ LYS A 20 20.064 34.316 71.202 0.63 7.66 N 0
ATOM 1031 OE2 GLU A 140 23.217 32.573 74.416 0.48 4.29 O 0
ATOM 1020 O SER A 139 26.969 31.284 72.009 0.69 7.50 O 0
ATOM 65 CB LYS A 10 21.760 33.541 62.865 0.00 0.00 C 0
ATOM 51 O SER A 8 16.258 32.199 64.313 0.00 0.00 O 0
ATOM 121 O LEU A 18 19.359 30.404 63.126 0.82 2.14 O 0
ATOM 66 CG LYS A 10 23.276 33.636 62.853 0.00 0.00 C 0
ATOM 142 CB LYS A 20 17.330 31.822 68.593 0.00 0.00 C 0
ATOM 129 O TYR A 19 17.688 28.561 67.058 0.56 2.14 O 0
ATOM 120 C LEU A 18 19.687 29.423 63.783 0.00 0.00 C 0
TER
END

59
tests/reference_output/3LKF_out/pockets/pocket11_vert.pqr
View File

@@ -4,34 +4,39 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 11:
HEADER 0 - Pocket Score : 0.0793
HEADER 1 - Drug Score : 0.0004
HEADER 2 - Number of V. Vertices : 15
HEADER 3 - Mean alpha-sphere radius : 3.8644
HEADER 4 - Mean alpha-sphere SA : 0.5327
HEADER 5 - Mean B-factor : 0.2732
HEADER 6 - Hydrophobicity Score : -10.7778
HEADER 0 - Pocket Score : 0.0927
HEADER 1 - Drug Score : 0.0344
HEADER 2 - Number of V. Vertices : 20
HEADER 3 - Mean alpha-sphere radius : 3.8829
HEADER 4 - Mean alpha-sphere SA : 0.4585
HEADER 5 - Mean B-factor : 0.3210
HEADER 6 - Hydrophobicity Score : 16.1111
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 3.5556
HEADER 9 - Real volume (approximation) : 176.0713
HEADER 8 - Volume Score : 4.5556
HEADER 9 - Real volume (approximation) : 274.1165
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2
HEADER 13 - Proportion of apolar alpha sphere : 0.1333
ATOM 1 O STP 11 35.128 23.419 83.584 0.00 4.18
ATOM 2 C STP 11 34.226 23.661 82.399 0.00 3.65
ATOM 3 O STP 11 34.467 23.638 82.591 0.00 3.73
ATOM 4 O STP 11 34.008 23.582 82.515 0.00 3.59
ATOM 5 C STP 11 33.749 22.575 84.721 0.00 4.17
ATOM 6 O STP 11 34.311 22.835 84.868 0.00 4.48
ATOM 7 O STP 11 33.853 23.208 85.707 0.00 4.35
ATOM 8 O STP 11 33.021 22.461 84.897 0.00 3.87
ATOM 9 O STP 11 32.717 22.437 84.806 0.00 3.69
ATOM 10 O STP 11 31.909 22.874 85.583 0.00 3.48
ATOM 11 O STP 11 32.100 23.471 86.133 0.00 3.60
ATOM 12 O STP 11 31.967 22.909 85.661 0.00 3.53
ATOM 13 O STP 11 33.544 22.797 87.164 0.00 3.70
ATOM 14 O STP 11 33.073 23.103 85.924 0.00 4.06
ATOM 15 O STP 11 32.764 22.881 85.714 0.00 3.89
HEADER 11 - Local hydrophobic density Score : 11.0000
HEADER 12 - Number of apolar alpha sphere : 12
HEADER 13 - Proportion of apolar alpha sphere : 0.6000
ATOM 1 C STP 11 21.908 31.055 67.757 0.00 3.47
ATOM 2 O STP 11 19.499 35.206 67.809 0.00 3.55
ATOM 3 C STP 11 21.527 32.154 67.579 0.00 3.91
ATOM 4 O STP 11 22.600 32.585 69.609 0.00 3.46
ATOM 5 C STP 11 22.783 33.044 68.306 0.00 4.17
ATOM 6 C STP 11 22.266 32.431 68.120 0.00 3.94
ATOM 7 O STP 11 23.898 33.392 70.566 0.00 3.99
ATOM 8 O STP 11 19.479 33.008 65.503 0.00 3.53
ATOM 9 O STP 11 20.684 34.901 66.897 0.00 4.39
ATOM 10 C STP 11 21.349 33.056 67.002 0.00 4.19
ATOM 11 C STP 11 22.508 34.312 67.323 0.00 4.59
ATOM 12 C STP 11 22.083 33.908 67.274 0.00 4.44
ATOM 13 O STP 11 20.339 30.719 67.366 0.00 3.43
ATOM 14 C STP 11 20.945 31.944 67.440 0.00 3.80
ATOM 15 C STP 11 19.887 31.894 66.230 0.00 3.48
ATOM 16 C STP 11 20.426 33.848 66.761 0.00 4.13
ATOM 17 C STP 11 20.897 32.958 66.857 0.00 4.13
ATOM 18 O STP 11 19.723 32.856 65.919 0.00 3.73
ATOM 19 C STP 11 20.109 32.578 66.135 0.00 3.79
ATOM 20 O STP 11 19.428 32.688 65.853 0.00 3.56
TER
END

59
tests/reference_output/3LKF_out/pockets/pocket12_atm.pdb
View File

@@ -3,36 +3,35 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 12:
HEADER 0 - Pocket Score : 0.0709
HEADER 1 - Drug Score : 0.3018
HEADER 2 - Number of alpha spheres : 19
HEADER 3 - Mean alpha-sphere radius : 3.8264
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4782
HEADER 5 - Mean B-factor of pocket residues : 0.2496
HEADER 6 - Hydrophobicity Score : 17.5000
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.6250
HEADER 9 - Pocket volume (Monte Carlo) : 235.2733
HEADER 10 - Pocket volume (convex hull) : 9.6524
HEADER 0 - Pocket Score : 0.0793
HEADER 1 - Drug Score : 0.0004
HEADER 2 - Number of alpha spheres : 15
HEADER 3 - Mean alpha-sphere radius : 3.8644
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5327
HEADER 5 - Mean B-factor of pocket residues : 0.2732
HEADER 6 - Hydrophobicity Score : -10.7778
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 3.5556
HEADER 9 - Pocket volume (Monte Carlo) : 181.6331
HEADER 10 - Pocket volume (convex hull) : 3.7343
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 14.0000
HEADER 13 - Number of apolar alpha sphere : 15
HEADER 14 - Proportion of apolar alpha sphere : 0.7895
ATOM 1277 O LYS A 170 29.887 29.118 103.471 0.04 6.43 O 0
ATOM 1278 CB LYS A 170 31.371 26.726 103.179 0.00 0.00 C 0
ATOM 845 CE1 PHE A 108 32.324 31.651 98.480 0.00 0.00 C 0
ATOM 847 CZ PHE A 108 32.969 32.663 99.206 0.00 0.00 C 0
ATOM 822 O GLU A 106 32.384 27.824 95.777 0.58 4.29 O 0
ATOM 1271 CD2 HIS A 169 30.843 24.347 99.914 0.00 0.00 C 0
ATOM 1280 CD LYS A 170 33.328 25.428 102.338 0.00 0.00 C 0
ATOM 1338 CB PRO A 178 32.010 26.963 106.692 0.00 0.00 C 0
ATOM 1339 CG PRO A 178 33.121 25.950 106.818 0.00 0.00 C 0
ATOM 1296 CG MET A 172 32.215 31.784 106.775 0.00 0.00 C 0
ATOM 826 OE1 GLU A 106 34.250 24.528 98.507 0.68 9.64 O 0
ATOM 1297 SD MET A 172 32.890 30.294 107.523 0.00 0.00 S 0
ATOM 1095 CA SER A 148 28.379 29.987 100.268 0.00 0.00 C 0
ATOM 1094 N SER A 148 28.686 30.857 99.115 0.00 0.00 N 0
ATOM 1103 O TYR A 149 28.623 27.072 96.765 0.34 1.07 O 0
ATOM 1096 C SER A 148 27.665 28.696 99.897 0.00 0.00 C 0
HEADER 12 - Local hydrophobic density Score : 1.0000
HEADER 13 - Number of apolar alpha sphere : 2
HEADER 14 - Proportion of apolar alpha sphere : 0.1333
ATOM 880 ND2 ASN A 112 32.578 26.727 83.495 0.59 4.37 N 0
ATOM 974 N ASN A 126 36.143 26.618 81.096 0.70 2.19 N 0
ATOM 978 CB ASN A 126 37.058 27.112 83.282 0.00 0.00 C 0
ATOM 792 CE LYS A 102 33.744 20.221 81.279 0.00 0.00 C 0
ATOM 970 C SER A 125 35.170 26.429 80.216 0.00 0.00 C 0
ATOM 966 CG2 ILE A 124 31.784 23.341 79.706 0.00 0.00 C 0
ATOM 879 OD1 ASN A 112 30.911 25.249 83.241 0.83 3.21 O 0
ATOM 798 CB ASN A 103 32.750 19.186 86.937 0.00 0.00 C 0
ATOM 790 CG LYS A 102 31.581 19.805 82.481 0.00 0.00 C 0
ATOM 818 ND2 ASN A 105 32.353 25.925 88.751 0.57 5.47 N 0
ATOM 794 N ASN A 103 30.541 19.697 85.980 0.00 0.00 N 0
ATOM 785 N LYS A 102 29.379 21.094 83.985 0.00 0.00 N 0
ATOM 782 CB PRO A 101 28.551 23.793 85.645 0.00 0.00 C 0
ATOM 797 O ASN A 103 30.438 21.125 88.294 0.72 3.21 O 0
ATOM 805 O GLN A 104 32.744 21.383 90.493 0.68 5.36 O 0
TER
END

60
tests/reference_output/3LKF_out/pockets/pocket12_vert.pqr
View File

@@ -4,38 +4,34 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 12:
HEADER 0 - Pocket Score : 0.0709
HEADER 1 - Drug Score : 0.3018
HEADER 2 - Number of V. Vertices : 19
HEADER 3 - Mean alpha-sphere radius : 3.8264
HEADER 4 - Mean alpha-sphere SA : 0.4782
HEADER 5 - Mean B-factor : 0.2496
HEADER 6 - Hydrophobicity Score : 17.5000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.6250
HEADER 9 - Real volume (approximation) : 235.2733
HEADER 0 - Pocket Score : 0.0793
HEADER 1 - Drug Score : 0.0004
HEADER 2 - Number of V. Vertices : 15
HEADER 3 - Mean alpha-sphere radius : 3.8644
HEADER 4 - Mean alpha-sphere SA : 0.5327
HEADER 5 - Mean B-factor : 0.2732
HEADER 6 - Hydrophobicity Score : -10.7778
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 3.5556
HEADER 9 - Real volume (approximation) : 181.6331
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 14.0000
HEADER 12 - Number of apolar alpha sphere : 15
HEADER 13 - Proportion of apolar alpha sphere : 0.7895
ATOM 1 C STP 12 33.237 29.739 101.689 0.00 3.84
ATOM 2 C STP 12 32.072 27.981 99.609 0.00 3.85
ATOM 3 C STP 12 32.229 27.927 99.623 0.00 3.85
ATOM 4 C STP 12 34.004 29.397 101.485 0.00 4.12
ATOM 5 C STP 12 32.260 27.967 99.633 0.00 3.86
ATOM 6 C STP 12 34.457 28.230 104.339 0.00 3.62
ATOM 7 C STP 12 34.349 30.277 102.939 0.00 4.64
ATOM 8 O STP 12 33.114 28.047 99.539 0.00 3.84
ATOM 9 O STP 12 32.489 27.646 99.483 0.00 3.71
ATOM 10 C STP 12 34.752 28.733 104.251 0.00 4.08
ATOM 11 C STP 12 33.813 29.857 103.657 0.00 4.00
ATOM 12 C STP 12 34.877 28.687 104.305 0.00 4.11
ATOM 13 C STP 12 31.668 28.911 100.502 0.00 3.47
ATOM 14 C STP 12 31.619 28.074 99.615 0.00 3.82
ATOM 15 C STP 12 31.567 28.059 99.487 0.00 3.81
ATOM 16 O STP 12 31.133 28.463 98.906 0.00 3.43
ATOM 17 O STP 12 31.186 27.910 99.219 0.00 3.65
ATOM 18 C STP 12 31.110 27.875 99.243 0.00 3.60
ATOM 19 C STP 12 30.949 27.760 99.952 0.00 3.42
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2
HEADER 13 - Proportion of apolar alpha sphere : 0.1333
ATOM 1 O STP 12 35.128 23.419 83.584 0.00 4.18
ATOM 2 C STP 12 34.226 23.661 82.399 0.00 3.65
ATOM 3 O STP 12 34.467 23.638 82.591 0.00 3.73
ATOM 4 O STP 12 34.008 23.582 82.515 0.00 3.59
ATOM 5 C STP 12 33.749 22.575 84.721 0.00 4.17
ATOM 6 O STP 12 34.311 22.835 84.868 0.00 4.48
ATOM 7 O STP 12 33.853 23.208 85.707 0.00 4.35
ATOM 8 O STP 12 33.021 22.461 84.897 0.00 3.87
ATOM 9 O STP 12 32.717 22.437 84.806 0.00 3.69
ATOM 10 O STP 12 31.909 22.874 85.583 0.00 3.48
ATOM 11 O STP 12 32.100 23.471 86.133 0.00 3.60
ATOM 12 O STP 12 31.967 22.909 85.661 0.00 3.53
ATOM 13 O STP 12 33.544 22.797 87.164 0.00 3.70
ATOM 14 O STP 12 33.073 23.103 85.924 0.00 4.06
ATOM 15 O STP 12 32.764 22.881 85.714 0.00 3.89
TER
END

66
tests/reference_output/3LKF_out/pockets/pocket13_atm.pdb
View File

@@ -3,40 +3,36 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 13:
HEADER 0 - Pocket Score : 0.0542
HEADER 1 - Drug Score : 0.0012
HEADER 2 - Number of alpha spheres : 18
HEADER 3 - Mean alpha-sphere radius : 3.9704
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.7160
HEADER 5 - Mean B-factor of pocket residues : 0.3203
HEADER 6 - Hydrophobicity Score : -12.5000
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 3.3750
HEADER 9 - Pocket volume (Monte Carlo) : 301.4449
HEADER 10 - Pocket volume (convex hull) : 13.7778
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 4.0000
HEADER 13 - Number of apolar alpha sphere : 5
HEADER 14 - Proportion of apolar alpha sphere : 0.2778
ATOM 224 CB LYS A 31 8.265 34.207 93.786 0.00 0.00 C 0
ATOM 223 O LYS A 31 10.066 32.898 92.236 0.00 0.00 O 0
ATOM 221 CA LYS A 31 7.732 33.412 92.592 0.00 0.00 C 0
ATOM 444 ND2 ASN A 58 12.615 35.002 91.139 0.59 9.84 N 0
ATOM 183 CG ASP A 26 6.685 33.832 84.298 0.00 0.00 C 0
ATOM 182 CB ASP A 26 5.777 33.141 85.281 0.00 0.00 C 0
ATOM 241 CB SER A 33 10.425 33.838 86.379 0.00 0.00 C 0
ATOM 198 OD1 ASP A 28 3.558 35.863 88.118 0.00 0.00 O 0
ATOM 195 O ASP A 28 4.025 34.188 92.627 0.78 7.50 O 0
ATOM 225 CG LYS A 31 7.316 35.244 94.323 0.00 0.00 C 0
ATOM 226 CD LYS A 31 7.929 35.859 95.580 0.00 0.00 C 0
ATOM 460 ND2 ASN A 60 11.769 35.507 96.476 0.29 6.56 N 0
ATOM 193 CA ASP A 28 3.483 34.011 90.281 0.00 0.00 C 0
ATOM 189 O SER A 27 5.581 32.240 90.248 0.55 2.14 O 0
ATOM 222 C LYS A 31 8.893 32.734 91.869 0.00 0.00 C 0
ATOM 184 OD1 ASP A 26 7.901 33.555 84.309 0.72 2.14 O 0
ATOM 242 OG SER A 33 10.890 34.214 85.094 0.81 6.43 O 0
ATOM 185 OD2 ASP A 26 6.163 34.642 83.502 0.00 0.00 O 0
ATOM 232 O ILE A 32 8.106 31.671 88.134 0.00 0.00 O 0
ATOM 229 N ILE A 32 8.540 31.910 90.883 0.00 0.00 N 0
HEADER 0 - Pocket Score : 0.0709
HEADER 1 - Drug Score : 0.3018
HEADER 2 - Number of alpha spheres : 19
HEADER 3 - Mean alpha-sphere radius : 3.8264
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4782
HEADER 5 - Mean B-factor of pocket residues : 0.2496
HEADER 6 - Hydrophobicity Score : 17.5000
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.6250
HEADER 9 - Pocket volume (Monte Carlo) : 233.4242
HEADER 10 - Pocket volume (convex hull) : 9.6524
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 14.0000
HEADER 13 - Number of apolar alpha sphere : 15
HEADER 14 - Proportion of apolar alpha sphere : 0.7895
ATOM 1277 O LYS A 170 29.887 29.118 103.471 0.04 6.43 O 0
ATOM 1278 CB LYS A 170 31.371 26.726 103.179 0.00 0.00 C 0
ATOM 845 CE1 PHE A 108 32.324 31.651 98.480 0.00 0.00 C 0
ATOM 847 CZ PHE A 108 32.969 32.663 99.206 0.00 0.00 C 0
ATOM 822 O GLU A 106 32.384 27.824 95.777 0.58 4.29 O 0
ATOM 1271 CD2 HIS A 169 30.843 24.347 99.914 0.00 0.00 C 0
ATOM 1280 CD LYS A 170 33.328 25.428 102.338 0.00 0.00 C 0
ATOM 1338 CB PRO A 178 32.010 26.963 106.692 0.00 0.00 C 0
ATOM 1339 CG PRO A 178 33.121 25.950 106.818 0.00 0.00 C 0
ATOM 1296 CG MET A 172 32.215 31.784 106.775 0.00 0.00 C 0
ATOM 826 OE1 GLU A 106 34.250 24.528 98.507 0.68 9.64 O 0
ATOM 1297 SD MET A 172 32.890 30.294 107.523 0.00 0.00 S 0
ATOM 1095 CA SER A 148 28.379 29.987 100.268 0.00 0.00 C 0
ATOM 1094 N SER A 148 28.686 30.857 99.115 0.00 0.00 N 0
ATOM 1103 O TYR A 149 28.623 27.072 96.765 0.34 1.07 O 0
ATOM 1096 C SER A 148 27.665 28.696 99.897 0.00 0.00 C 0
TER
END

65
tests/reference_output/3LKF_out/pockets/pocket13_vert.pqr
View File

@@ -4,37 +4,38 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 13:
HEADER 0 - Pocket Score : 0.0542
HEADER 1 - Drug Score : 0.0012
HEADER 2 - Number of V. Vertices : 18
HEADER 3 - Mean alpha-sphere radius : 3.9704
HEADER 4 - Mean alpha-sphere SA : 0.7160
HEADER 5 - Mean B-factor : 0.3203
HEADER 6 - Hydrophobicity Score : -12.5000
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 3.3750
HEADER 9 - Real volume (approximation) : 301.4449
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5
HEADER 13 - Proportion of apolar alpha sphere : 0.2778
ATOM 1 O STP 13 9.338 36.065 91.090 0.00 3.45
ATOM 2 C STP 13 7.352 35.862 87.495 0.00 3.84
ATOM 3 O STP 13 6.464 36.682 90.711 0.00 3.98
ATOM 4 C STP 13 8.709 37.425 90.465 0.00 4.65
ATOM 5 O STP 13 10.579 36.939 93.392 0.00 3.60
ATOM 6 C STP 13 10.107 37.502 92.785 0.00 3.91
ATOM 7 O STP 13 6.429 36.517 90.654 0.00 3.89
ATOM 8 O STP 13 6.692 35.691 89.955 0.00 3.64
ATOM 9 C STP 13 8.693 36.612 89.523 0.00 4.54
ATOM 10 O STP 13 9.334 36.059 91.070 0.00 3.45
ATOM 11 O STP 13 8.268 37.561 85.906 0.00 4.33
ATOM 12 O STP 13 8.139 37.480 86.075 0.00 4.31
ATOM 13 O STP 13 7.321 35.382 87.931 0.00 3.80
ATOM 14 O STP 13 7.743 35.844 89.059 0.00 4.29
ATOM 15 O STP 13 7.614 35.704 89.102 0.00 4.18
ATOM 16 C STP 13 7.919 35.710 89.126 0.00 4.16
ATOM 17 O STP 13 7.673 35.165 89.318 0.00 3.71
ATOM 18 O STP 13 7.743 35.221 89.302 0.00 3.75
HEADER 0 - Pocket Score : 0.0709
HEADER 1 - Drug Score : 0.3018
HEADER 2 - Number of V. Vertices : 19
HEADER 3 - Mean alpha-sphere radius : 3.8264
HEADER 4 - Mean alpha-sphere SA : 0.4782
HEADER 5 - Mean B-factor : 0.2496
HEADER 6 - Hydrophobicity Score : 17.5000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.6250
HEADER 9 - Real volume (approximation) : 233.4242
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 14.0000
HEADER 12 - Number of apolar alpha sphere : 15
HEADER 13 - Proportion of apolar alpha sphere : 0.7895
ATOM 1 C STP 13 33.237 29.739 101.689 0.00 3.84
ATOM 2 C STP 13 32.072 27.981 99.609 0.00 3.85
ATOM 3 C STP 13 32.229 27.927 99.623 0.00 3.85
ATOM 4 C STP 13 34.004 29.397 101.485 0.00 4.12
ATOM 5 C STP 13 32.260 27.967 99.633 0.00 3.86
ATOM 6 C STP 13 34.457 28.230 104.339 0.00 3.62
ATOM 7 C STP 13 34.349 30.277 102.939 0.00 4.64
ATOM 8 O STP 13 33.114 28.047 99.539 0.00 3.84
ATOM 9 O STP 13 32.489 27.646 99.483 0.00 3.71
ATOM 10 C STP 13 34.752 28.733 104.251 0.00 4.08
ATOM 11 C STP 13 33.813 29.857 103.657 0.00 4.00
ATOM 12 C STP 13 34.877 28.687 104.305 0.00 4.11
ATOM 13 C STP 13 31.668 28.911 100.502 0.00 3.47
ATOM 14 C STP 13 31.619 28.074 99.615 0.00 3.82
ATOM 15 C STP 13 31.567 28.059 99.487 0.00 3.81
ATOM 16 O STP 13 31.133 28.463 98.906 0.00 3.43
ATOM 17 O STP 13 31.186 27.910 99.219 0.00 3.65
ATOM 18 C STP 13 31.110 27.875 99.243 0.00 3.60
ATOM 19 C STP 13 30.949 27.760 99.952 0.00 3.42
TER
END

63
tests/reference_output/3LKF_out/pockets/pocket14_atm.pdb
View File

@@ -3,33 +3,40 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 14:
HEADER 0 - Pocket Score : 0.0535
HEADER 1 - Drug Score : 0.0037
HEADER 2 - Number of alpha spheres : 16
HEADER 3 - Mean alpha-sphere radius : 3.8888
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4826
HEADER 5 - Mean B-factor of pocket residues : 0.6443
HEADER 6 - Hydrophobicity Score : -16.0000
HEADER 7 - Polarity Score : 4
HEADER 8 - Amino Acid based volume Score : 3.6000
HEADER 9 - Pocket volume (Monte Carlo) : 186.8969
HEADER 10 - Pocket volume (convex hull) : 1.9495
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 8.0000
HEADER 13 - Number of apolar alpha sphere : 9
HEADER 14 - Proportion of apolar alpha sphere : 0.5625
ATOM 1807 CE LYS A 237 12.386 15.417 59.888 0.00 0.00 C 0
ATOM 1781 CB GLN A 233 19.121 12.742 61.334 0.00 0.00 C 0
ATOM 1778 CA GLN A 233 17.948 12.306 62.198 0.00 0.00 C 0
ATOM 1780 O GLN A 233 17.222 10.950 60.347 0.00 0.00 O 0
ATOM 1808 NZ LYS A 237 12.596 16.583 58.965 0.00 0.00 N 0
ATOM 1779 C GLN A 233 17.233 11.125 61.563 0.00 0.00 C 0
ATOM 1794 O GLY A 235 12.035 11.257 62.772 0.67 5.36 O 0
ATOM 1764 CE1 HIS A 231 15.128 13.089 65.070 0.00 0.00 C 0
ATOM 381 OD2 ASP A 49 17.559 17.212 62.869 0.00 0.00 O 0
ATOM 1806 CD LYS A 237 11.932 15.806 61.289 0.00 0.00 C 0
ATOM 1783 CD GLN A 233 20.729 14.551 60.760 0.00 0.00 C 0
ATOM 1785 NE2 GLN A 233 21.004 15.845 60.781 0.36 9.84 N 0
ATOM 1782 CG GLN A 233 19.702 14.065 61.739 0.00 0.00 C 0
HEADER 0 - Pocket Score : 0.0542
HEADER 1 - Drug Score : 0.0012
HEADER 2 - Number of alpha spheres : 18
HEADER 3 - Mean alpha-sphere radius : 3.9704
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.7160
HEADER 5 - Mean B-factor of pocket residues : 0.3203
HEADER 6 - Hydrophobicity Score : -12.5000
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 3.3750
HEADER 9 - Pocket volume (Monte Carlo) : 304.9559
HEADER 10 - Pocket volume (convex hull) : 13.7778
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 4.0000
HEADER 13 - Number of apolar alpha sphere : 5
HEADER 14 - Proportion of apolar alpha sphere : 0.2778
ATOM 224 CB LYS A 31 8.265 34.207 93.786 0.00 0.00 C 0
ATOM 223 O LYS A 31 10.066 32.898 92.236 0.00 0.00 O 0
ATOM 221 CA LYS A 31 7.732 33.412 92.592 0.00 0.00 C 0
ATOM 444 ND2 ASN A 58 12.615 35.002 91.139 0.59 9.84 N 0
ATOM 183 CG ASP A 26 6.685 33.832 84.298 0.00 0.00 C 0
ATOM 182 CB ASP A 26 5.777 33.141 85.281 0.00 0.00 C 0
ATOM 241 CB SER A 33 10.425 33.838 86.379 0.00 0.00 C 0
ATOM 198 OD1 ASP A 28 3.558 35.863 88.118 0.00 0.00 O 0
ATOM 195 O ASP A 28 4.025 34.188 92.627 0.78 7.50 O 0
ATOM 225 CG LYS A 31 7.316 35.244 94.323 0.00 0.00 C 0
ATOM 226 CD LYS A 31 7.929 35.859 95.580 0.00 0.00 C 0
ATOM 460 ND2 ASN A 60 11.769 35.507 96.476 0.29 6.56 N 0
ATOM 193 CA ASP A 28 3.483 34.011 90.281 0.00 0.00 C 0
ATOM 189 O SER A 27 5.581 32.240 90.248 0.55 2.14 O 0
ATOM 222 C LYS A 31 8.893 32.734 91.869 0.00 0.00 C 0
ATOM 184 OD1 ASP A 26 7.901 33.555 84.309 0.72 2.14 O 0
ATOM 242 OG SER A 33 10.890 34.214 85.094 0.81 6.43 O 0
ATOM 185 OD2 ASP A 26 6.163 34.642 83.502 0.00 0.00 O 0
ATOM 232 O ILE A 32 8.106 31.671 88.134 0.00 0.00 O 0
ATOM 229 N ILE A 32 8.540 31.910 90.883 0.00 0.00 N 0
TER
END

62
tests/reference_output/3LKF_out/pockets/pocket14_vert.pqr
View File

@@ -4,35 +4,37 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 14:
HEADER 0 - Pocket Score : 0.0535
HEADER 1 - Drug Score : 0.0037
HEADER 2 - Number of V. Vertices : 16
HEADER 3 - Mean alpha-sphere radius : 3.8888
HEADER 4 - Mean alpha-sphere SA : 0.4826
HEADER 5 - Mean B-factor : 0.6443
HEADER 6 - Hydrophobicity Score : -16.0000
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 3.6000
HEADER 9 - Real volume (approximation) : 186.8969
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 8.0000
HEADER 12 - Number of apolar alpha sphere : 9
HEADER 13 - Proportion of apolar alpha sphere : 0.5625
ATOM 1 C STP 14 16.180 14.623 59.629 0.00 3.89
ATOM 2 O STP 14 16.428 14.808 58.817 0.00 4.23
ATOM 3 C STP 14 15.321 13.791 60.576 0.00 3.43
ATOM 4 O STP 14 14.340 12.745 60.735 0.00 3.42
ATOM 5 C STP 14 14.751 13.563 61.643 0.00 3.48
ATOM 6 C STP 14 14.568 13.358 61.648 0.00 3.48
ATOM 7 C STP 14 15.272 14.655 61.858 0.00 3.58
ATOM 8 C STP 14 15.269 14.658 61.861 0.00 3.57
ATOM 9 C STP 14 16.264 14.997 59.931 0.00 3.90
ATOM 10 O STP 14 16.482 15.257 59.396 0.00 4.13
ATOM 11 O STP 14 17.079 16.040 58.511 0.00 4.54
ATOM 12 O STP 14 17.429 15.955 59.144 0.00 3.93
ATOM 13 C STP 14 16.956 15.444 58.394 0.00 4.54
ATOM 14 O STP 14 16.587 15.344 59.248 0.00 4.19
ATOM 15 O STP 14 17.002 15.845 58.641 0.00 4.48
ATOM 16 C STP 14 16.643 14.959 60.427 0.00 3.45
HEADER 0 - Pocket Score : 0.0542
HEADER 1 - Drug Score : 0.0012
HEADER 2 - Number of V. Vertices : 18
HEADER 3 - Mean alpha-sphere radius : 3.9704
HEADER 4 - Mean alpha-sphere SA : 0.7160
HEADER 5 - Mean B-factor : 0.3203
HEADER 6 - Hydrophobicity Score : -12.5000
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 3.3750
HEADER 9 - Real volume (approximation) : 304.9559
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5
HEADER 13 - Proportion of apolar alpha sphere : 0.2778
ATOM 1 O STP 14 9.338 36.065 91.090 0.00 3.45
ATOM 2 C STP 14 7.352 35.862 87.495 0.00 3.84
ATOM 3 O STP 14 6.464 36.682 90.711 0.00 3.98
ATOM 4 C STP 14 8.709 37.425 90.465 0.00 4.65
ATOM 5 O STP 14 10.579 36.939 93.392 0.00 3.60
ATOM 6 C STP 14 10.107 37.502 92.785 0.00 3.91
ATOM 7 O STP 14 6.429 36.517 90.654 0.00 3.89
ATOM 8 O STP 14 6.692 35.691 89.955 0.00 3.64
ATOM 9 C STP 14 8.693 36.612 89.523 0.00 4.54
ATOM 10 O STP 14 9.334 36.059 91.070 0.00 3.45
ATOM 11 O STP 14 8.268 37.561 85.906 0.00 4.33
ATOM 12 O STP 14 8.139 37.480 86.075 0.00 4.31
ATOM 13 O STP 14 7.321 35.382 87.931 0.00 3.80
ATOM 14 O STP 14 7.743 35.844 89.059 0.00 4.29
ATOM 15 O STP 14 7.614 35.704 89.102 0.00 4.18
ATOM 16 C STP 14 7.919 35.710 89.126 0.00 4.16
ATOM 17 O STP 14 7.673 35.165 89.318 0.00 3.71
ATOM 18 O STP 14 7.743 35.221 89.302 0.00 3.75
TER
END

53
tests/reference_output/3LKF_out/pockets/pocket15_atm.pdb
View File

@@ -3,34 +3,33 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 15:
HEADER 0 - Pocket Score : 0.0506
HEADER 1 - Drug Score : 0.0009
HEADER 0 - Pocket Score : 0.0535
HEADER 1 - Drug Score : 0.0037
HEADER 2 - Number of alpha spheres : 16
HEADER 3 - Mean alpha-sphere radius : 4.1104
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6900
HEADER 5 - Mean B-factor of pocket residues : 0.4371
HEADER 6 - Hydrophobicity Score : -17.1667
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.8333
HEADER 9 - Pocket volume (Monte Carlo) : 196.9851
HEADER 10 - Pocket volume (convex hull) : 3.5578
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 5.0000
HEADER 13 - Number of apolar alpha sphere : 6
HEADER 14 - Proportion of apolar alpha sphere : 0.3750
ATOM 334 CB LYS A 44 24.844 20.497 55.529 0.00 0.00 C 0
ATOM 331 CA LYS A 44 24.899 19.788 56.875 0.00 0.00 C 0
ATOM 335 CG LYS A 44 23.529 21.227 55.288 0.00 0.00 C 0
ATOM 333 O LYS A 44 26.064 17.767 56.338 0.00 0.00 O 0
ATOM 348 O TYR A 46 24.572 16.263 60.265 0.34 3.21 O 0
HEADER 3 - Mean alpha-sphere radius : 3.8888
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4826
HEADER 5 - Mean B-factor of pocket residues : 0.6443
HEADER 6 - Hydrophobicity Score : -16.0000
HEADER 7 - Polarity Score : 4
HEADER 8 - Amino Acid based volume Score : 3.6000
HEADER 9 - Pocket volume (Monte Carlo) : 183.0409
HEADER 10 - Pocket volume (convex hull) : 1.9495
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 8.0000
HEADER 13 - Number of apolar alpha sphere : 9
HEADER 14 - Proportion of apolar alpha sphere : 0.5625
ATOM 1807 CE LYS A 237 12.386 15.417 59.888 0.00 0.00 C 0
ATOM 1781 CB GLN A 233 19.121 12.742 61.334 0.00 0.00 C 0
ATOM 1778 CA GLN A 233 17.948 12.306 62.198 0.00 0.00 C 0
ATOM 1780 O GLN A 233 17.222 10.950 60.347 0.00 0.00 O 0
ATOM 1808 NZ LYS A 237 12.596 16.583 58.965 0.00 0.00 N 0
ATOM 1779 C GLN A 233 17.233 11.125 61.563 0.00 0.00 C 0
ATOM 1794 O GLY A 235 12.035 11.257 62.772 0.67 5.36 O 0
ATOM 1764 CE1 HIS A 231 15.128 13.089 65.070 0.00 0.00 C 0
ATOM 381 OD2 ASP A 49 17.559 17.212 62.869 0.00 0.00 O 0
ATOM 1806 CD LYS A 237 11.932 15.806 61.289 0.00 0.00 C 0
ATOM 1783 CD GLN A 233 20.729 14.551 60.760 0.00 0.00 C 0
ATOM 1785 NE2 GLN A 233 21.004 15.845 60.781 0.36 9.84 N 0
ATOM 1784 OE1 GLN A 233 21.280 13.768 59.988 0.00 0.00 O 0
ATOM 325 O ASP A 43 24.833 19.178 59.600 0.00 0.00 O 0
ATOM 330 N LYS A 44 24.862 20.754 57.979 0.00 0.00 N 0
ATOM 324 C ASP A 43 24.794 20.367 59.251 0.00 0.00 C 0
ATOM 322 N ASP A 43 23.405 21.590 60.898 0.00 0.00 N 0
ATOM 317 CB LYS A 42 20.194 23.040 60.670 0.00 0.00 C 0
ATOM 380 OD1 ASP A 49 19.507 17.934 62.164 0.00 0.00 O 0
ATOM 315 C LYS A 42 22.679 22.709 60.884 0.00 0.00 C 0
ATOM 1782 CG GLN A 233 19.702 14.065 61.739 0.00 0.00 C 0
TER
END

58
tests/reference_output/3LKF_out/pockets/pocket15_vert.pqr
View File

@@ -4,35 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 15:
HEADER 0 - Pocket Score : 0.0506
HEADER 1 - Drug Score : 0.0009
HEADER 0 - Pocket Score : 0.0535
HEADER 1 - Drug Score : 0.0037
HEADER 2 - Number of V. Vertices : 16
HEADER 3 - Mean alpha-sphere radius : 4.1104
HEADER 4 - Mean alpha-sphere SA : 0.6900
HEADER 5 - Mean B-factor : 0.4371
HEADER 6 - Hydrophobicity Score : -17.1667
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.8333
HEADER 9 - Real volume (approximation) : 196.9851
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 5.0000
HEADER 12 - Number of apolar alpha sphere : 6
HEADER 13 - Proportion of apolar alpha sphere : 0.3750
ATOM 1 C STP 15 22.389 17.452 54.886 0.00 3.96
ATOM 2 O STP 15 22.198 16.774 57.024 0.00 4.05
ATOM 3 O STP 15 22.229 16.299 56.854 0.00 4.14
ATOM 4 O STP 15 22.220 17.437 57.715 0.00 3.66
ATOM 5 O STP 15 20.872 19.853 58.188 0.00 4.10
ATOM 6 O STP 15 20.689 19.468 58.320 0.00 4.30
ATOM 7 O STP 15 20.840 19.375 58.516 0.00 4.14
ATOM 8 C STP 15 20.725 19.638 58.115 0.00 4.29
ATOM 9 C STP 15 20.595 19.419 58.109 0.00 4.45
ATOM 10 O STP 15 20.773 19.325 58.353 0.00 4.25
ATOM 11 O STP 15 20.607 19.377 58.096 0.00 4.45
ATOM 12 O STP 15 20.759 19.246 58.085 0.00 4.35
ATOM 13 C STP 15 20.667 19.316 58.064 0.00 4.42
ATOM 14 C STP 15 20.779 19.405 58.047 0.00 4.30
ATOM 15 O STP 15 21.425 21.065 58.117 0.00 3.45
ATOM 16 C STP 15 21.453 21.222 58.033 0.00 3.44
HEADER 3 - Mean alpha-sphere radius : 3.8888
HEADER 4 - Mean alpha-sphere SA : 0.4826
HEADER 5 - Mean B-factor : 0.6443
HEADER 6 - Hydrophobicity Score : -16.0000
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 3.6000
HEADER 9 - Real volume (approximation) : 183.0409
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 8.0000
HEADER 12 - Number of apolar alpha sphere : 9
HEADER 13 - Proportion of apolar alpha sphere : 0.5625
ATOM 1 C STP 15 16.180 14.623 59.629 0.00 3.89
ATOM 2 O STP 15 16.428 14.808 58.817 0.00 4.23
ATOM 3 C STP 15 15.321 13.791 60.576 0.00 3.43
ATOM 4 O STP 15 14.340 12.745 60.735 0.00 3.42
ATOM 5 C STP 15 14.751 13.563 61.643 0.00 3.48
ATOM 6 C STP 15 14.568 13.358 61.648 0.00 3.48
ATOM 7 C STP 15 15.272 14.655 61.858 0.00 3.58
ATOM 8 C STP 15 15.269 14.658 61.861 0.00 3.57
ATOM 9 C STP 15 16.264 14.997 59.931 0.00 3.90
ATOM 10 O STP 15 16.482 15.257 59.396 0.00 4.13
ATOM 11 O STP 15 17.079 16.040 58.511 0.00 4.54
ATOM 12 O STP 15 17.429 15.955 59.144 0.00 3.93
ATOM 13 C STP 15 16.956 15.444 58.394 0.00 4.54
ATOM 14 O STP 15 16.587 15.344 59.248 0.00 4.19
ATOM 15 O STP 15 17.002 15.845 58.641 0.00 4.48
ATOM 16 C STP 15 16.643 14.959 60.427 0.00 3.45
TER
END

58
tests/reference_output/3LKF_out/pockets/pocket16_atm.pdb
View File

@@ -3,36 +3,34 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 16:
HEADER 0 - Pocket Score : 0.0203
HEADER 1 - Drug Score : 0.0000
HEADER 2 - Number of alpha spheres : 19
HEADER 3 - Mean alpha-sphere radius : 3.9971
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4730
HEADER 5 - Mean B-factor of pocket residues : 0.1876
HEADER 6 - Hydrophobicity Score : -11.0000
HEADER 0 - Pocket Score : 0.0506
HEADER 1 - Drug Score : 0.0009
HEADER 2 - Number of alpha spheres : 16
HEADER 3 - Mean alpha-sphere radius : 4.1104
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6900
HEADER 5 - Mean B-factor of pocket residues : 0.4371
HEADER 6 - Hydrophobicity Score : -17.1667
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.2500
HEADER 9 - Pocket volume (Monte Carlo) : 347.1650
HEADER 10 - Pocket volume (convex hull) : 19.3151
HEADER 11 - Charge Score : 2
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 0
HEADER 14 - Proportion of apolar alpha sphere : 0.0000
ATOM 2072 NZ LYS A 267 21.232 17.057 103.463 0.00 0.00 N 0
ATOM 1374 OD1 ASP A 182 25.891 19.828 106.719 0.00 0.00 O 0
ATOM 1373 CG ASP A 182 25.737 18.614 107.055 0.00 0.00 C 0
ATOM 1375 OD2 ASP A 182 26.614 17.755 106.826 0.57 6.43 O 0
ATOM 1258 OE2 GLU A 167 22.154 19.770 100.539 0.49 6.43 O 0
ATOM 1122 NH2 ARG A 150 28.648 18.846 99.039 0.00 0.00 N 0
ATOM 1257 OE1 GLU A 167 23.259 19.698 98.658 0.64 4.29 O 0
ATOM 1256 CD GLU A 167 22.667 20.332 99.556 0.00 0.00 C 0
ATOM 1361 CB ARG A 181 21.657 21.611 105.274 0.00 0.00 C 0
ATOM 1262 O ALA A 168 24.996 23.528 101.463 0.79 4.29 O 0
ATOM 1357 N ARG A 181 23.678 22.613 106.207 0.40 1.09 N 0
ATOM 1363 CD ARG A 181 20.986 21.938 102.909 0.00 0.00 C 0
ATOM 1270 ND1 HIS A 169 29.815 22.586 100.696 0.00 0.00 N 0
ATOM 1267 O HIS A 169 28.732 24.187 103.758 0.12 9.64 O 0
ATOM 1354 CA GLY A 180 25.819 23.642 106.568 0.00 0.00 C 0
ATOM 1265 CA HIS A 169 27.562 24.520 101.665 0.00 0.00 C 0
HEADER 8 - Amino Acid based volume Score : 4.8333
HEADER 9 - Pocket volume (Monte Carlo) : 205.8754
HEADER 10 - Pocket volume (convex hull) : 3.5578
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 5.0000
HEADER 13 - Number of apolar alpha sphere : 6
HEADER 14 - Proportion of apolar alpha sphere : 0.3750
ATOM 334 CB LYS A 44 24.844 20.497 55.529 0.00 0.00 C 0
ATOM 331 CA LYS A 44 24.899 19.788 56.875 0.00 0.00 C 0
ATOM 335 CG LYS A 44 23.529 21.227 55.288 0.00 0.00 C 0
ATOM 333 O LYS A 44 26.064 17.767 56.338 0.00 0.00 O 0
ATOM 348 O TYR A 46 24.572 16.263 60.265 0.34 3.21 O 0
ATOM 1785 NE2 GLN A 233 21.004 15.845 60.781 0.36 9.84 N 0
ATOM 1784 OE1 GLN A 233 21.280 13.768 59.988 0.00 0.00 O 0
ATOM 325 O ASP A 43 24.833 19.178 59.600 0.00 0.00 O 0
ATOM 330 N LYS A 44 24.862 20.754 57.979 0.00 0.00 N 0
ATOM 324 C ASP A 43 24.794 20.367 59.251 0.00 0.00 C 0
ATOM 322 N ASP A 43 23.405 21.590 60.898 0.00 0.00 N 0
ATOM 317 CB LYS A 42 20.194 23.040 60.670 0.00 0.00 C 0
ATOM 380 OD1 ASP A 49 19.507 17.934 62.164 0.00 0.00 O 0
ATOM 315 C LYS A 42 22.679 22.709 60.884 0.00 0.00 C 0
TER
END

61
tests/reference_output/3LKF_out/pockets/pocket16_vert.pqr
View File

@@ -4,38 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 16:
HEADER 0 - Pocket Score : 0.0203
HEADER 1 - Drug Score : 0.0000
HEADER 2 - Number of V. Vertices : 19
HEADER 3 - Mean alpha-sphere radius : 3.9971
HEADER 4 - Mean alpha-sphere SA : 0.4730
HEADER 5 - Mean B-factor : 0.1876
HEADER 6 - Hydrophobicity Score : -11.0000
HEADER 0 - Pocket Score : 0.0506
HEADER 1 - Drug Score : 0.0009
HEADER 2 - Number of V. Vertices : 16
HEADER 3 - Mean alpha-sphere radius : 4.1104
HEADER 4 - Mean alpha-sphere SA : 0.6900
HEADER 5 - Mean B-factor : 0.4371
HEADER 6 - Hydrophobicity Score : -17.1667
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.2500
HEADER 9 - Real volume (approximation) : 347.1650
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 0
HEADER 13 - Proportion of apolar alpha sphere : 0.0000
ATOM 1 O STP 16 25.174 18.219 102.974 0.00 4.14
ATOM 2 O STP 16 25.199 18.226 102.932 0.00 4.17
ATOM 3 O STP 16 25.326 16.386 101.266 0.00 4.69
ATOM 4 O STP 16 25.788 19.373 101.422 0.00 3.76
ATOM 5 O STP 16 25.705 17.371 102.299 0.00 4.63
ATOM 6 O STP 16 25.906 18.450 102.503 0.00 4.44
ATOM 7 O STP 16 24.018 19.385 103.636 0.00 3.63
ATOM 8 O STP 16 25.933 20.105 101.001 0.00 3.58
ATOM 9 O STP 16 25.897 19.725 101.681 0.00 3.91
ATOM 10 O STP 16 26.028 19.445 102.420 0.00 4.32
ATOM 11 O STP 16 24.536 20.354 103.313 0.00 3.70
ATOM 12 O STP 16 24.560 20.478 103.397 0.00 3.64
ATOM 13 O STP 16 24.145 20.692 103.141 0.00 3.40
ATOM 14 O STP 16 27.092 20.122 102.715 0.00 4.19
ATOM 15 O STP 16 27.217 20.540 102.988 0.00 4.02
ATOM 16 O STP 16 28.526 19.406 103.321 0.00 4.32
ATOM 17 O STP 16 29.585 19.821 104.201 0.00 4.47
ATOM 18 O STP 16 26.471 21.638 103.888 0.00 3.41
ATOM 19 O STP 16 27.293 21.174 102.683 0.00 3.51
HEADER 8 - Volume Score : 4.8333
HEADER 9 - Real volume (approximation) : 205.8754
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 5.0000
HEADER 12 - Number of apolar alpha sphere : 6
HEADER 13 - Proportion of apolar alpha sphere : 0.3750
ATOM 1 C STP 16 22.389 17.452 54.886 0.00 3.96
ATOM 2 O STP 16 22.198 16.774 57.024 0.00 4.05
ATOM 3 O STP 16 22.229 16.299 56.854 0.00 4.14
ATOM 4 O STP 16 22.220 17.437 57.715 0.00 3.66
ATOM 5 O STP 16 20.872 19.853 58.188 0.00 4.10
ATOM 6 O STP 16 20.689 19.468 58.320 0.00 4.30
ATOM 7 O STP 16 20.840 19.375 58.516 0.00 4.14
ATOM 8 C STP 16 20.725 19.638 58.115 0.00 4.29
ATOM 9 C STP 16 20.595 19.419 58.109 0.00 4.45
ATOM 10 O STP 16 20.773 19.325 58.353 0.00 4.25
ATOM 11 O STP 16 20.607 19.377 58.096 0.00 4.45
ATOM 12 O STP 16 20.759 19.246 58.085 0.00 4.35
ATOM 13 C STP 16 20.667 19.316 58.064 0.00 4.42
ATOM 14 C STP 16 20.779 19.405 58.047 0.00 4.30
ATOM 15 O STP 16 21.425 21.065 58.117 0.00 3.45
ATOM 16 C STP 16 21.453 21.222 58.033 0.00 3.44
TER
END

60
tests/reference_output/3LKF_out/pockets/pocket17_atm.pdb
View File

@@ -3,34 +3,36 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 17:
HEADER 0 - Pocket Score : 0.0014
HEADER 1 - Drug Score : 0.0017
HEADER 2 - Number of alpha spheres : 17
HEADER 3 - Mean alpha-sphere radius : 3.8058
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5898
HEADER 5 - Mean B-factor of pocket residues : 0.2492
HEADER 6 - Hydrophobicity Score : 32.0000
HEADER 7 - Polarity Score : 3
HEADER 8 - Amino Acid based volume Score : 5.0000
HEADER 9 - Pocket volume (Monte Carlo) : 162.0502
HEADER 10 - Pocket volume (convex hull) : 4.4572
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 6.0000
HEADER 13 - Number of apolar alpha sphere : 7
HEADER 14 - Proportion of apolar alpha sphere : 0.4118
ATOM 764 O TYR A 99 27.955 20.779 80.311 0.70 1.07 O 0
ATOM 761 N TYR A 99 26.358 19.300 78.639 0.64 1.09 N 0
ATOM 967 CD1 ILE A 124 30.114 21.018 77.854 0.00 0.00 C 0
ATOM 759 OD1 ASP A 98 29.154 16.631 75.757 0.44 9.64 O 0
ATOM 749 O VAL A 97 26.637 14.844 76.325 0.00 0.00 O 0
ATOM 771 CZ TYR A 99 26.046 15.958 82.151 0.00 0.00 C 0
ATOM 754 CA ASP A 98 26.374 17.537 76.964 0.00 0.00 C 0
ATOM 770 CE2 TYR A 99 25.133 15.993 81.119 0.00 0.00 C 0
ATOM 772 OH TYR A 99 26.489 14.737 82.601 0.48 9.64 O 0
ATOM 789 CB LYS A 102 30.136 19.311 82.498 0.00 0.00 C 0
ATOM 790 CG LYS A 102 31.581 19.805 82.481 0.00 0.00 C 0
ATOM 788 O LYS A 102 30.089 17.692 85.011 0.48 7.50 O 0
ATOM 791 CD LYS A 102 32.300 19.671 81.149 0.00 0.00 C 0
ATOM 769 CE1 TYR A 99 26.549 17.140 82.695 0.00 0.00 C 0
HEADER 0 - Pocket Score : 0.0203
HEADER 1 - Drug Score : 0.0000
HEADER 2 - Number of alpha spheres : 19
HEADER 3 - Mean alpha-sphere radius : 3.9971
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4730
HEADER 5 - Mean B-factor of pocket residues : 0.1876
HEADER 6 - Hydrophobicity Score : -11.0000
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.2500
HEADER 9 - Pocket volume (Monte Carlo) : 349.5957
HEADER 10 - Pocket volume (convex hull) : 19.3151
HEADER 11 - Charge Score : 2
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 0
HEADER 14 - Proportion of apolar alpha sphere : 0.0000
ATOM 2072 NZ LYS A 267 21.232 17.057 103.463 0.00 0.00 N 0
ATOM 1374 OD1 ASP A 182 25.891 19.828 106.719 0.00 0.00 O 0
ATOM 1373 CG ASP A 182 25.737 18.614 107.055 0.00 0.00 C 0
ATOM 1375 OD2 ASP A 182 26.614 17.755 106.826 0.57 6.43 O 0
ATOM 1258 OE2 GLU A 167 22.154 19.770 100.539 0.49 6.43 O 0
ATOM 1122 NH2 ARG A 150 28.648 18.846 99.039 0.00 0.00 N 0
ATOM 1257 OE1 GLU A 167 23.259 19.698 98.658 0.64 4.29 O 0
ATOM 1256 CD GLU A 167 22.667 20.332 99.556 0.00 0.00 C 0
ATOM 1361 CB ARG A 181 21.657 21.611 105.274 0.00 0.00 C 0
ATOM 1262 O ALA A 168 24.996 23.528 101.463 0.79 4.29 O 0
ATOM 1357 N ARG A 181 23.678 22.613 106.207 0.40 1.09 N 0
ATOM 1363 CD ARG A 181 20.986 21.938 102.909 0.00 0.00 C 0
ATOM 1270 ND1 HIS A 169 29.815 22.586 100.696 0.00 0.00 N 0
ATOM 1267 O HIS A 169 28.732 24.187 103.758 0.12 9.64 O 0
ATOM 1354 CA GLY A 180 25.819 23.642 106.568 0.00 0.00 C 0
ATOM 1265 CA HIS A 169 27.562 24.520 101.665 0.00 0.00 C 0
TER
END

64
tests/reference_output/3LKF_out/pockets/pocket17_vert.pqr
View File

@@ -4,36 +4,38 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 17:
HEADER 0 - Pocket Score : 0.0014
HEADER 1 - Drug Score : 0.0017
HEADER 2 - Number of V. Vertices : 17
HEADER 3 - Mean alpha-sphere radius : 3.8058
HEADER 4 - Mean alpha-sphere SA : 0.5898
HEADER 5 - Mean B-factor : 0.2492
HEADER 6 - Hydrophobicity Score : 32.0000
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 5.0000
HEADER 9 - Real volume (approximation) : 162.0502
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 6.0000
HEADER 12 - Number of apolar alpha sphere : 7
HEADER 13 - Proportion of apolar alpha sphere : 0.4118
ATOM 1 O STP 17 29.588 17.664 79.254 0.00 3.67
ATOM 2 C STP 17 28.147 15.706 79.363 0.00 3.50
ATOM 3 O STP 17 27.964 14.902 79.498 0.00 3.44
ATOM 4 O STP 17 28.650 15.745 79.406 0.00 3.79
ATOM 5 O STP 17 29.000 15.290 79.529 0.00 4.01
ATOM 6 C STP 17 32.041 16.089 82.237 0.00 3.75
ATOM 7 O STP 17 29.829 15.757 79.981 0.00 4.37
ATOM 8 O STP 17 29.587 17.657 79.261 0.00 3.68
ATOM 9 C STP 17 29.919 17.601 79.235 0.00 3.69
ATOM 10 O STP 17 29.593 17.661 79.258 0.00 3.68
ATOM 11 O STP 17 29.732 15.881 82.059 0.00 3.48
ATOM 12 C STP 17 29.621 15.938 80.677 0.00 3.87
ATOM 13 O STP 17 29.123 16.675 79.719 0.00 3.96
ATOM 14 C STP 17 29.211 16.534 79.762 0.00 4.01
ATOM 15 O STP 17 29.069 16.638 79.701 0.00 3.95
ATOM 16 C STP 17 29.064 16.625 79.701 0.00 3.94
ATOM 17 C STP 17 29.034 16.637 79.702 0.00 3.92
HEADER 0 - Pocket Score : 0.0203
HEADER 1 - Drug Score : 0.0000
HEADER 2 - Number of V. Vertices : 19
HEADER 3 - Mean alpha-sphere radius : 3.9971
HEADER 4 - Mean alpha-sphere SA : 0.4730
HEADER 5 - Mean B-factor : 0.1876
HEADER 6 - Hydrophobicity Score : -11.0000
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.2500
HEADER 9 - Real volume (approximation) : 349.5957
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 0
HEADER 13 - Proportion of apolar alpha sphere : 0.0000
ATOM 1 O STP 17 25.174 18.219 102.974 0.00 4.14
ATOM 2 O STP 17 25.199 18.226 102.932 0.00 4.17
ATOM 3 O STP 17 25.326 16.386 101.266 0.00 4.69
ATOM 4 O STP 17 25.788 19.373 101.422 0.00 3.76
ATOM 5 O STP 17 25.705 17.371 102.299 0.00 4.63
ATOM 6 O STP 17 25.906 18.450 102.503 0.00 4.44
ATOM 7 O STP 17 24.018 19.385 103.636 0.00 3.63
ATOM 8 O STP 17 25.933 20.105 101.001 0.00 3.58
ATOM 9 O STP 17 25.897 19.725 101.681 0.00 3.91
ATOM 10 O STP 17 26.028 19.445 102.420 0.00 4.32
ATOM 11 O STP 17 24.536 20.354 103.313 0.00 3.70
ATOM 12 O STP 17 24.560 20.478 103.397 0.00 3.64
ATOM 13 O STP 17 24.145 20.692 103.141 0.00 3.40
ATOM 14 O STP 17 27.092 20.122 102.715 0.00 4.19
ATOM 15 O STP 17 27.217 20.540 102.988 0.00 4.02
ATOM 16 O STP 17 28.526 19.406 103.321 0.00 4.32
ATOM 17 O STP 17 29.585 19.821 104.201 0.00 4.47
ATOM 18 O STP 17 26.471 21.638 103.888 0.00 3.41
ATOM 19 O STP 17 27.293 21.174 102.683 0.00 3.51
TER
END

36
tests/reference_output/3LKF_out/pockets/pocket18_atm.pdb Normal file
View File

@@ -0,0 +1,36 @@
HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 18:
HEADER 0 - Pocket Score : 0.0014
HEADER 1 - Drug Score : 0.0017
HEADER 2 - Number of alpha spheres : 17
HEADER 3 - Mean alpha-sphere radius : 3.8058
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5898
HEADER 5 - Mean B-factor of pocket residues : 0.2492
HEADER 6 - Hydrophobicity Score : 32.0000
HEADER 7 - Polarity Score : 3
HEADER 8 - Amino Acid based volume Score : 5.0000
HEADER 9 - Pocket volume (Monte Carlo) : 162.6036
HEADER 10 - Pocket volume (convex hull) : 4.4572
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 6.0000
HEADER 13 - Number of apolar alpha sphere : 7
HEADER 14 - Proportion of apolar alpha sphere : 0.4118
ATOM 764 O TYR A 99 27.955 20.779 80.311 0.70 1.07 O 0
ATOM 761 N TYR A 99 26.358 19.300 78.639 0.64 1.09 N 0
ATOM 967 CD1 ILE A 124 30.114 21.018 77.854 0.00 0.00 C 0
ATOM 759 OD1 ASP A 98 29.154 16.631 75.757 0.44 9.64 O 0
ATOM 749 O VAL A 97 26.637 14.844 76.325 0.00 0.00 O 0
ATOM 771 CZ TYR A 99 26.046 15.958 82.151 0.00 0.00 C 0
ATOM 754 CA ASP A 98 26.374 17.537 76.964 0.00 0.00 C 0
ATOM 770 CE2 TYR A 99 25.133 15.993 81.119 0.00 0.00 C 0
ATOM 772 OH TYR A 99 26.489 14.737 82.601 0.48 9.64 O 0
ATOM 789 CB LYS A 102 30.136 19.311 82.498 0.00 0.00 C 0
ATOM 790 CG LYS A 102 31.581 19.805 82.481 0.00 0.00 C 0
ATOM 788 O LYS A 102 30.089 17.692 85.011 0.48 7.50 O 0
ATOM 791 CD LYS A 102 32.300 19.671 81.149 0.00 0.00 C 0
ATOM 769 CE1 TYR A 99 26.549 17.140 82.695 0.00 0.00 C 0
TER
END

39
tests/reference_output/3LKF_out/pockets/pocket18_vert.pqr Normal file
View File

@@ -0,0 +1,39 @@
HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 18:
HEADER 0 - Pocket Score : 0.0014
HEADER 1 - Drug Score : 0.0017
HEADER 2 - Number of V. Vertices : 17
HEADER 3 - Mean alpha-sphere radius : 3.8058
HEADER 4 - Mean alpha-sphere SA : 0.5898
HEADER 5 - Mean B-factor : 0.2492
HEADER 6 - Hydrophobicity Score : 32.0000
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 5.0000
HEADER 9 - Real volume (approximation) : 162.6036
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 6.0000
HEADER 12 - Number of apolar alpha sphere : 7
HEADER 13 - Proportion of apolar alpha sphere : 0.4118
ATOM 1 O STP 18 29.588 17.664 79.254 0.00 3.67
ATOM 2 C STP 18 28.147 15.706 79.363 0.00 3.50
ATOM 3 O STP 18 27.964 14.902 79.498 0.00 3.44
ATOM 4 O STP 18 28.650 15.745 79.406 0.00 3.79
ATOM 5 O STP 18 29.000 15.290 79.529 0.00 4.01
ATOM 6 C STP 18 32.041 16.089 82.237 0.00 3.75
ATOM 7 O STP 18 29.829 15.757 79.981 0.00 4.37
ATOM 8 O STP 18 29.587 17.657 79.261 0.00 3.68
ATOM 9 C STP 18 29.919 17.601 79.235 0.00 3.69
ATOM 10 O STP 18 29.593 17.661 79.258 0.00 3.68
ATOM 11 O STP 18 29.732 15.881 82.059 0.00 3.48
ATOM 12 C STP 18 29.621 15.938 80.677 0.00 3.87
ATOM 13 O STP 18 29.123 16.675 79.719 0.00 3.96
ATOM 14 C STP 18 29.211 16.534 79.762 0.00 4.01
ATOM 15 O STP 18 29.069 16.638 79.701 0.00 3.95
ATOM 16 C STP 18 29.064 16.625 79.701 0.00 3.94
ATOM 17 C STP 18 29.034 16.637 79.702 0.00 3.92
TER
END

2
tests/reference_output/3LKF_out/pockets/pocket1_atm.pdb
View File

@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.3219
HEADER 6 - Hydrophobicity Score : 18.7000
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 4.4000
HEADER 9 - Pocket volume (Monte Carlo) : 329.7086
HEADER 9 - Pocket volume (Monte Carlo) : 315.7511
HEADER 10 - Pocket volume (convex hull) : 31.2907
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 10.0000

2
tests/reference_output/3LKF_out/pockets/pocket1_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3219
HEADER 6 - Hydrophobicity Score : 18.7000
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.4000
HEADER 9 - Real volume (approximation) : 329.7086
HEADER 9 - Real volume (approximation) : 315.7511
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 10.0000
HEADER 12 - Number of apolar alpha sphere : 11

2
tests/reference_output/3LKF_out/pockets/pocket2_atm.pdb
View File

@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2409
HEADER 6 - Hydrophobicity Score : 27.8750
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 4.5000
HEADER 9 - Pocket volume (Monte Carlo) : 201.8569
HEADER 9 - Pocket volume (Monte Carlo) : 201.2050
HEADER 10 - Pocket volume (convex hull) : 10.3917
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 9.0000

2
tests/reference_output/3LKF_out/pockets/pocket2_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2409
HEADER 6 - Hydrophobicity Score : 27.8750
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.5000
HEADER 9 - Real volume (approximation) : 201.8569
HEADER 9 - Real volume (approximation) : 201.2050
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 9.0000
HEADER 12 - Number of apolar alpha sphere : 10

2
tests/reference_output/3LKF_out/pockets/pocket3_atm.pdb
View File

@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2102
HEADER 6 - Hydrophobicity Score : 2.8571
HEADER 7 - Polarity Score : 10
HEADER 8 - Amino Acid based volume Score : 3.7857
HEADER 9 - Pocket volume (Monte Carlo) : 504.1623
HEADER 9 - Pocket volume (Monte Carlo) : 498.7066
HEADER 10 - Pocket volume (convex hull) : 109.5002
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 16.0000

2
tests/reference_output/3LKF_out/pockets/pocket3_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2102
HEADER 6 - Hydrophobicity Score : 2.8571
HEADER 7 - Polarity Score : 10
HEADER 8 - Volume Score : 3.7857
HEADER 9 - Real volume (approximation) : 504.1623
HEADER 9 - Real volume (approximation) : 498.7066
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 16.0000
HEADER 12 - Number of apolar alpha sphere : 17

2
tests/reference_output/3LKF_out/pockets/pocket4_atm.pdb
View File

@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2858
HEADER 6 - Hydrophobicity Score : 17.2000
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.3000
HEADER 9 - Pocket volume (Monte Carlo) : 374.3086
HEADER 9 - Pocket volume (Monte Carlo) : 376.7313
HEADER 10 - Pocket volume (convex hull) : 31.0676
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 3.0000

2
tests/reference_output/3LKF_out/pockets/pocket4_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2858
HEADER 6 - Hydrophobicity Score : 17.2000
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.3000
HEADER 9 - Real volume (approximation) : 374.3086
HEADER 9 - Real volume (approximation) : 376.7313
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 3.0000
HEADER 12 - Number of apolar alpha sphere : 4

2
tests/reference_output/3LKF_out/pockets/pocket5_atm.pdb
View File

@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2080
HEADER 6 - Hydrophobicity Score : 0.8750
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 4.5000
HEADER 9 - Pocket volume (Monte Carlo) : 438.4191
HEADER 9 - Pocket volume (Monte Carlo) : 439.5221
HEADER 10 - Pocket volume (convex hull) : 34.8219
HEADER 11 - Charge Score : 3
HEADER 12 - Local hydrophobic density Score : 3.0000

2
tests/reference_output/3LKF_out/pockets/pocket5_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2080
HEADER 6 - Hydrophobicity Score : 0.8750
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.5000
HEADER 9 - Real volume (approximation) : 438.4191
HEADER 9 - Real volume (approximation) : 439.5221
HEADER 10 - Charge Score : 3
HEADER 11 - Local hydrophobic density Score : 3.0000
HEADER 12 - Number of apolar alpha sphere : 4

2
tests/reference_output/3LKF_out/pockets/pocket6_atm.pdb
View File

@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2947
HEADER 6 - Hydrophobicity Score : 29.7143
HEADER 7 - Polarity Score : 3
HEADER 8 - Amino Acid based volume Score : 4.0000
HEADER 9 - Pocket volume (Monte Carlo) : 309.0252
HEADER 9 - Pocket volume (Monte Carlo) : 311.2184
HEADER 10 - Pocket volume (convex hull) : 9.3117
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 12.0000

2
tests/reference_output/3LKF_out/pockets/pocket6_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2947
HEADER 6 - Hydrophobicity Score : 29.7143
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 4.0000
HEADER 9 - Real volume (approximation) : 309.0252
HEADER 9 - Real volume (approximation) : 311.2184
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 12.0000
HEADER 12 - Number of apolar alpha sphere : 13

2
tests/reference_output/3LKF_out/pockets/pocket7_atm.pdb
View File

@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2216
HEADER 6 - Hydrophobicity Score : 9.2500
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.1250
HEADER 9 - Pocket volume (Monte Carlo) : 226.4781
HEADER 9 - Pocket volume (Monte Carlo) : 225.5520
HEADER 10 - Pocket volume (convex hull) : 7.7981
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 7.0000

2
tests/reference_output/3LKF_out/pockets/pocket7_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2216
HEADER 6 - Hydrophobicity Score : 9.2500
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.1250
HEADER 9 - Real volume (approximation) : 226.4781
HEADER 9 - Real volume (approximation) : 225.5520
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 7.0000
HEADER 12 - Number of apolar alpha sphere : 8

67
tests/reference_output/3LKF_out/pockets/pocket8_atm.pdb
View File

@@ -3,41 +3,38 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 8:
HEADER 0 - Pocket Score : 0.1044
HEADER 1 - Drug Score : 0.0008
HEADER 2 - Number of alpha spheres : 32
HEADER 3 - Mean alpha-sphere radius : 3.9668
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4807
HEADER 5 - Mean B-factor of pocket residues : 0.2179
HEADER 6 - Hydrophobicity Score : 23.8000
HEADER 0 - Pocket Score : 0.1050
HEADER 1 - Drug Score : 0.0004
HEADER 2 - Number of alpha spheres : 16
HEADER 3 - Mean alpha-sphere radius : 3.7843
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5291
HEADER 5 - Mean B-factor of pocket residues : 0.2763
HEADER 6 - Hydrophobicity Score : 23.5556
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.4000
HEADER 9 - Pocket volume (Monte Carlo) : 365.4290
HEADER 10 - Pocket volume (convex hull) : 29.5748
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 4.0000
HEADER 13 - Number of apolar alpha sphere : 5
HEADER 14 - Proportion of apolar alpha sphere : 0.1562
ATOM 1295 CB MET A 172 31.176 32.477 107.659 0.00 0.00 C 0
ATOM 1294 O MET A 172 28.129 33.120 108.132 0.39 5.36 O 0
ATOM 1093 OE2 GLU A 147 30.641 35.901 100.023 0.00 0.00 O 0
ATOM 1099 OG SER A 148 28.119 31.906 101.760 0.43 5.36 O 0
ATOM 1296 CG MET A 172 32.215 31.784 106.775 0.00 0.00 C 0
ATOM 847 CZ PHE A 108 32.969 32.663 99.206 0.00 0.00 C 0
ATOM 1277 O LYS A 170 29.887 29.118 103.471 0.04 6.43 O 0
ATOM 1628 N LEU A 215 23.068 35.574 100.141 0.53 2.19 N 0
ATOM 1092 OE1 GLU A 147 29.511 36.550 98.264 0.91 8.57 O 0
ATOM 1091 CD GLU A 147 29.907 35.655 99.047 0.00 0.00 C 0
ATOM 1089 CB GLU A 147 28.410 33.985 97.774 0.00 0.00 C 0
ATOM 1616 O MET A 213 23.428 36.581 103.479 0.43 2.14 O 0
ATOM 1291 N MET A 172 29.340 31.060 106.831 0.36 2.19 N 0
ATOM 1607 O GLN A 212 25.407 36.238 106.834 0.36 7.50 O 0
ATOM 1615 C MET A 213 23.352 35.512 104.081 0.00 0.00 C 0
ATOM 1621 N PRO A 214 23.629 34.355 103.476 0.00 0.00 N 0
ATOM 1626 CG PRO A 214 24.594 32.291 103.071 0.00 0.00 C 0
ATOM 1597 O HIS A 211 24.574 40.100 104.997 0.00 0.00 O 0
ATOM 1622 CA PRO A 214 23.948 34.336 102.044 0.00 0.00 C 0
ATOM 1090 CG GLU A 147 29.505 34.191 98.823 0.00 0.00 C 0
ATOM 1635 CD2 LEU A 215 23.946 38.711 98.884 0.00 0.00 C 0
HEADER 8 - Amino Acid based volume Score : 3.5556
HEADER 9 - Pocket volume (Monte Carlo) : 265.1202
HEADER 10 - Pocket volume (convex hull) : 16.0237
HEADER 11 - Charge Score : -2
HEADER 12 - Local hydrophobic density Score : 2.0000
HEADER 13 - Number of apolar alpha sphere : 3
HEADER 14 - Proportion of apolar alpha sphere : 0.1875
ATOM 356 OH TYR A 46 27.666 14.611 66.903 0.58 9.64 O 0
ATOM 760 OD2 ASP A 98 27.836 16.940 74.026 0.69 7.50 O 0
ATOM 752 CG2 VAL A 97 24.745 15.868 73.048 0.00 0.00 C 0
ATOM 750 CB VAL A 97 24.911 14.527 73.761 0.00 0.00 C 0
ATOM 751 CG1 VAL A 97 24.075 13.422 73.090 0.00 0.00 C 0
ATOM 1755 OG SER A 230 22.849 14.473 68.973 0.66 1.07 O 0
ATOM 944 OD1 ASP A 121 34.083 18.153 70.081 0.00 0.00 O 0
ATOM 949 O ILE A 122 32.510 19.441 73.044 0.48 8.57 O 0
ATOM 759 OD1 ASP A 98 29.154 16.631 75.757 0.44 9.64 O 0
ATOM 951 CG1 ILE A 122 28.399 19.597 71.448 0.00 0.00 C 0
ATOM 937 O GLY A 120 29.502 18.222 67.822 0.66 4.29 O 0
ATOM 946 N ILE A 122 31.302 19.530 70.512 0.00 0.00 N 0
ATOM 939 CA ASP A 121 32.125 19.017 68.266 0.00 0.00 C 0
ATOM 950 CB ILE A 122 29.612 19.808 72.370 0.00 0.00 C 0
ATOM 387 OG1 THR A 50 23.991 19.098 67.288 0.61 3.21 O 0
ATOM 354 CE2 TYR A 46 26.646 16.369 65.660 0.00 0.00 C 0
ATOM 1740 CG1 VAL A 228 24.181 19.646 72.718 0.00 0.00 C 0
ATOM 388 CG2 THR A 50 23.724 20.607 69.160 0.00 0.00 C 0
TER
END

74
tests/reference_output/3LKF_out/pockets/pocket8_vert.pqr
View File

@@ -4,51 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 8:
HEADER 0 - Pocket Score : 0.1044
HEADER 1 - Drug Score : 0.0008
HEADER 2 - Number of V. Vertices : 32
HEADER 3 - Mean alpha-sphere radius : 3.9668
HEADER 4 - Mean alpha-sphere SA : 0.4807
HEADER 5 - Mean B-factor : 0.2179
HEADER 6 - Hydrophobicity Score : 23.8000
HEADER 0 - Pocket Score : 0.1050
HEADER 1 - Drug Score : 0.0004
HEADER 2 - Number of V. Vertices : 16
HEADER 3 - Mean alpha-sphere radius : 3.7843
HEADER 4 - Mean alpha-sphere SA : 0.5291
HEADER 5 - Mean B-factor : 0.2763
HEADER 6 - Hydrophobicity Score : 23.5556
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.4000
HEADER 9 - Real volume (approximation) : 365.4290
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5
HEADER 13 - Proportion of apolar alpha sphere : 0.1562
ATOM 1 O STP 8 29.635 35.275 104.417 0.00 4.55
ATOM 2 O STP 8 31.721 33.358 103.035 0.00 4.09
ATOM 3 O STP 8 30.559 34.516 104.012 0.00 4.22
ATOM 4 O STP 8 31.807 32.492 102.943 0.00 3.92
ATOM 5 O STP 8 26.555 35.915 100.036 0.00 3.50
ATOM 6 O STP 8 27.047 37.449 101.540 0.00 4.20
ATOM 7 O STP 8 29.466 34.343 104.595 0.00 3.97
ATOM 8 O STP 8 30.183 33.588 104.297 0.00 3.68
ATOM 9 O STP 8 26.774 35.761 103.700 0.00 3.45
ATOM 10 O STP 8 29.216 35.520 104.371 0.00 4.59
ATOM 11 O STP 8 27.252 34.633 104.079 0.00 3.68
ATOM 12 O STP 8 27.402 34.055 104.653 0.00 3.67
ATOM 13 O STP 8 27.866 37.514 103.235 0.00 4.54
ATOM 14 O STP 8 26.643 36.474 100.631 0.00 3.72
ATOM 15 O STP 8 27.030 34.647 103.478 0.00 3.41
ATOM 16 C STP 8 27.229 35.248 101.256 0.00 3.50
ATOM 17 O STP 8 27.453 35.364 103.563 0.00 3.96
ATOM 18 O STP 8 27.140 35.794 103.487 0.00 3.79
ATOM 19 O STP 8 27.418 35.515 101.749 0.00 3.68
ATOM 20 O STP 8 27.057 36.943 101.661 0.00 4.08
ATOM 21 C STP 8 26.582 35.766 100.199 0.00 3.52
ATOM 22 C STP 8 26.715 35.527 100.357 0.00 3.45
ATOM 23 O STP 8 27.768 35.942 103.238 0.00 4.31
ATOM 24 O STP 8 27.710 36.120 103.185 0.00 4.32
ATOM 25 O STP 8 27.291 38.285 101.884 0.00 4.51
ATOM 26 O STP 8 27.550 38.840 101.731 0.00 4.59
ATOM 27 O STP 8 27.106 37.734 101.608 0.00 4.29
ATOM 28 O STP 8 26.239 37.052 101.194 0.00 3.65
ATOM 29 O STP 8 26.654 36.790 100.832 0.00 3.85
ATOM 30 O STP 8 26.854 37.168 101.317 0.00 4.09
ATOM 31 C STP 8 26.833 37.125 101.294 0.00 4.08
ATOM 32 C STP 8 26.817 37.091 101.248 0.00 4.06
HEADER 8 - Volume Score : 3.5556
HEADER 9 - Real volume (approximation) : 265.1202
HEADER 10 - Charge Score : -2
HEADER 11 - Local hydrophobic density Score : 2.0000
HEADER 12 - Number of apolar alpha sphere : 3
HEADER 13 - Proportion of apolar alpha sphere : 0.1875
ATOM 1 O STP 8 27.848 14.269 70.955 0.00 4.07
ATOM 2 C STP 8 26.856 13.932 70.552 0.00 3.80
ATOM 3 O STP 8 26.258 14.090 70.235 0.00 3.66
ATOM 4 O STP 8 31.563 15.090 72.253 0.00 4.52
ATOM 5 O STP 8 27.812 16.042 70.376 0.00 3.76
ATOM 6 O STP 8 29.753 16.160 70.922 0.00 3.73
ATOM 7 O STP 8 31.264 16.063 69.958 0.00 3.51
ATOM 8 O STP 8 31.284 15.485 71.934 0.00 4.29
ATOM 9 O STP 8 30.785 16.527 72.209 0.00 3.49
ATOM 10 O STP 8 26.336 17.088 69.215 0.00 3.64
ATOM 11 O STP 8 26.294 17.026 69.541 0.00 3.83
ATOM 12 O STP 8 26.218 16.956 69.630 0.00 3.88
ATOM 13 C STP 8 25.676 17.696 70.116 0.00 3.58
ATOM 14 C STP 8 25.673 17.844 70.102 0.00 3.51
ATOM 15 O STP 8 25.661 16.553 69.012 0.00 3.50
ATOM 16 O STP 8 25.877 16.686 69.524 0.00 3.79
TER
END

66
tests/reference_output/3LKF_out/pockets/pocket9_atm.pdb
View File

@@ -3,37 +3,41 @@ HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 9:
HEADER 0 - Pocket Score : 0.0937
HEADER 1 - Drug Score : 0.0083
HEADER 2 - Number of alpha spheres : 15
HEADER 3 - Mean alpha-sphere radius : 3.8042
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4998
HEADER 5 - Mean B-factor of pocket residues : 0.1368
HEADER 6 - Hydrophobicity Score : 38.1000
HEADER 7 - Polarity Score : 3
HEADER 8 - Amino Acid based volume Score : 4.5000
HEADER 9 - Pocket volume (Monte Carlo) : 233.9887
HEADER 10 - Pocket volume (convex hull) : 9.4487
HEADER 0 - Pocket Score : 0.1044
HEADER 1 - Drug Score : 0.0008
HEADER 2 - Number of alpha spheres : 32
HEADER 3 - Mean alpha-sphere radius : 3.9668
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4807
HEADER 5 - Mean B-factor of pocket residues : 0.2179
HEADER 6 - Hydrophobicity Score : 23.8000
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.4000
HEADER 9 - Pocket volume (Monte Carlo) : 368.3615
HEADER 10 - Pocket volume (convex hull) : 29.5748
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 7.0000
HEADER 13 - Number of apolar alpha sphere : 8
HEADER 14 - Proportion of apolar alpha sphere : 0.5333
ATOM 1564 O PHE A 207 19.784 37.414 114.515 0.31 9.64 O 0
ATOM 1545 CA GLN A 205 15.362 38.483 117.893 0.00 0.00 C 0
ATOM 1546 C GLN A 205 16.757 37.943 118.174 0.00 0.00 C 0
ATOM 1547 O GLN A 205 17.676 38.718 118.453 0.52 9.64 O 0
ATOM 1575 O ILE A 208 19.802 37.256 111.388 0.00 0.00 O 0
ATOM 503 CG PRO A 66 13.089 35.958 112.796 0.00 0.00 C 0
ATOM 1543 O GLY A 204 13.464 37.453 115.983 0.59 6.43 O 0
ATOM 1590 CG GLN A 210 16.915 38.626 106.389 0.00 0.00 C 0
ATOM 1585 N GLN A 210 19.515 39.441 108.208 0.26 4.37 N 0
ATOM 504 CD PRO A 66 12.986 35.910 111.296 0.00 0.00 C 0
ATOM 481 CZ PHE A 63 14.872 35.623 106.695 0.00 0.00 C 0
ATOM 588 CD1 LEU A 76 15.868 32.769 110.503 0.00 0.00 C 0
ATOM 1619 SD MET A 213 19.147 35.012 107.010 0.00 0.00 S 0
ATOM 1565 CB PHE A 207 17.953 34.911 113.636 0.00 0.00 C 0
ATOM 1593 NE2 GLN A 210 14.691 39.514 106.250 0.76 7.66 N 0
ATOM 493 CB LYS A 65 11.567 37.595 108.617 0.00 0.00 C 0
ATOM 1561 N PHE A 207 18.491 35.712 115.922 0.00 0.00 N 0
HEADER 12 - Local hydrophobic density Score : 4.0000
HEADER 13 - Number of apolar alpha sphere : 5
HEADER 14 - Proportion of apolar alpha sphere : 0.1562
ATOM 1295 CB MET A 172 31.176 32.477 107.659 0.00 0.00 C 0
ATOM 1294 O MET A 172 28.129 33.120 108.132 0.39 5.36 O 0
ATOM 1093 OE2 GLU A 147 30.641 35.901 100.023 0.00 0.00 O 0
ATOM 1099 OG SER A 148 28.119 31.906 101.760 0.43 5.36 O 0
ATOM 1296 CG MET A 172 32.215 31.784 106.775 0.00 0.00 C 0
ATOM 847 CZ PHE A 108 32.969 32.663 99.206 0.00 0.00 C 0
ATOM 1277 O LYS A 170 29.887 29.118 103.471 0.04 6.43 O 0
ATOM 1628 N LEU A 215 23.068 35.574 100.141 0.53 2.19 N 0
ATOM 1092 OE1 GLU A 147 29.511 36.550 98.264 0.91 8.57 O 0
ATOM 1091 CD GLU A 147 29.907 35.655 99.047 0.00 0.00 C 0
ATOM 1089 CB GLU A 147 28.410 33.985 97.774 0.00 0.00 C 0
ATOM 1616 O MET A 213 23.428 36.581 103.479 0.43 2.14 O 0
ATOM 1291 N MET A 172 29.340 31.060 106.831 0.36 2.19 N 0
ATOM 1607 O GLN A 212 25.407 36.238 106.834 0.36 7.50 O 0
ATOM 1615 C MET A 213 23.352 35.512 104.081 0.00 0.00 C 0
ATOM 1621 N PRO A 214 23.629 34.355 103.476 0.00 0.00 N 0
ATOM 1626 CG PRO A 214 24.594 32.291 103.071 0.00 0.00 C 0
ATOM 1597 O HIS A 211 24.574 40.100 104.997 0.00 0.00 O 0
ATOM 1622 CA PRO A 214 23.948 34.336 102.044 0.00 0.00 C 0
ATOM 1090 CG GLU A 147 29.505 34.191 98.823 0.00 0.00 C 0
ATOM 1635 CD2 LEU A 215 23.946 38.711 98.884 0.00 0.00 C 0
TER
END

73
tests/reference_output/3LKF_out/pockets/pocket9_vert.pqr
View File

@@ -4,34 +4,51 @@ HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 9:
HEADER 0 - Pocket Score : 0.0937
HEADER 1 - Drug Score : 0.0083
HEADER 2 - Number of V. Vertices : 15
HEADER 3 - Mean alpha-sphere radius : 3.8042
HEADER 4 - Mean alpha-sphere SA : 0.4998
HEADER 5 - Mean B-factor : 0.1368
HEADER 6 - Hydrophobicity Score : 38.1000
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 4.5000
HEADER 9 - Real volume (approximation) : 233.9887
HEADER 0 - Pocket Score : 0.1044
HEADER 1 - Drug Score : 0.0008
HEADER 2 - Number of V. Vertices : 32
HEADER 3 - Mean alpha-sphere radius : 3.9668
HEADER 4 - Mean alpha-sphere SA : 0.4807
HEADER 5 - Mean B-factor : 0.2179
HEADER 6 - Hydrophobicity Score : 23.8000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.4000
HEADER 9 - Real volume (approximation) : 368.3615
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 7.0000
HEADER 12 - Number of apolar alpha sphere : 8
HEADER 13 - Proportion of apolar alpha sphere : 0.5333
ATOM 1 O STP 9 17.155 39.542 115.152 0.00 3.44
ATOM 2 O STP 9 16.074 39.330 112.829 0.00 4.50
ATOM 3 O STP 9 15.927 39.002 110.584 0.00 4.33
ATOM 4 C STP 9 16.444 36.421 109.986 0.00 3.73
ATOM 5 C STP 9 16.294 37.192 109.876 0.00 3.82
ATOM 6 C STP 9 16.916 36.082 109.608 0.00 3.59
ATOM 7 C STP 9 17.018 36.641 109.307 0.00 3.53
ATOM 8 O STP 9 16.163 38.436 113.238 0.00 3.97
ATOM 9 O STP 9 16.242 38.507 112.872 0.00 4.05
ATOM 10 C STP 9 16.210 37.483 111.779 0.00 3.62
ATOM 11 C STP 9 16.467 36.258 110.711 0.00 3.55
ATOM 12 C STP 9 14.927 37.895 109.272 0.00 3.44
ATOM 13 C STP 9 15.152 37.916 109.363 0.00 3.53
ATOM 14 O STP 9 15.702 39.501 110.680 0.00 4.54
ATOM 15 O STP 9 16.408 37.882 114.305 0.00 3.42
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5
HEADER 13 - Proportion of apolar alpha sphere : 0.1562
ATOM 1 O STP 9 29.635 35.275 104.417 0.00 4.55
ATOM 2 O STP 9 31.721 33.358 103.035 0.00 4.09
ATOM 3 O STP 9 30.559 34.516 104.012 0.00 4.22
ATOM 4 O STP 9 31.807 32.492 102.943 0.00 3.92
ATOM 5 O STP 9 26.555 35.915 100.036 0.00 3.50
ATOM 6 O STP 9 27.047 37.449 101.540 0.00 4.20
ATOM 7 O STP 9 29.466 34.343 104.595 0.00 3.97
ATOM 8 O STP 9 30.183 33.588 104.297 0.00 3.68
ATOM 9 O STP 9 26.774 35.761 103.700 0.00 3.45
ATOM 10 O STP 9 29.216 35.520 104.371 0.00 4.59
ATOM 11 O STP 9 27.252 34.633 104.079 0.00 3.68
ATOM 12 O STP 9 27.402 34.055 104.653 0.00 3.67
ATOM 13 O STP 9 27.866 37.514 103.235 0.00 4.54
ATOM 14 O STP 9 26.643 36.474 100.631 0.00 3.72
ATOM 15 O STP 9 27.030 34.647 103.478 0.00 3.41
ATOM 16 C STP 9 27.229 35.248 101.256 0.00 3.50
ATOM 17 O STP 9 27.453 35.364 103.563 0.00 3.96
ATOM 18 O STP 9 27.140 35.794 103.487 0.00 3.79
ATOM 19 O STP 9 27.418 35.515 101.749 0.00 3.68
ATOM 20 O STP 9 27.057 36.943 101.661 0.00 4.08
ATOM 21 C STP 9 26.582 35.766 100.199 0.00 3.52
ATOM 22 C STP 9 26.715 35.527 100.357 0.00 3.45
ATOM 23 O STP 9 27.768 35.942 103.238 0.00 4.31
ATOM 24 O STP 9 27.710 36.120 103.185 0.00 4.32
ATOM 25 O STP 9 27.291 38.285 101.884 0.00 4.51
ATOM 26 O STP 9 27.550 38.840 101.731 0.00 4.59
ATOM 27 O STP 9 27.106 37.734 101.608 0.00 4.29
ATOM 28 O STP 9 26.239 37.052 101.194 0.00 3.65
ATOM 29 O STP 9 26.654 36.790 100.832 0.00 3.85
ATOM 30 O STP 9 26.854 37.168 101.317 0.00 4.09
ATOM 31 C STP 9 26.833 37.125 101.294 0.00 4.08
ATOM 32 C STP 9 26.817 37.091 101.248 0.00 4.06
TER
END

88
tests/reference_output/6X3P_out/6X3P_info.txt
View File

@@ -1,11 +1,11 @@
Pocket 1 :
Score : 1.047
Druggability Score : 0.912
Druggability Score : 0.881
Number of Alpha Spheres : 146
Total SASA : 101.749
Polar SASA : 40.892
Apolar SASA : 60.856
Volume : 1278.521
Volume : 1312.828
Mean local hydrophobic density : 36.592
Mean alpha sphere radius : 3.976
Mean alp. sph. solvent access : 0.450
@@ -21,12 +21,12 @@ Pocket 1 :
Pocket 2 :
Score : 0.194
Druggability Score : 0.296
Druggability Score : 0.230
Number of Alpha Spheres : 41
Total SASA : 42.978
Polar SASA : 13.995
Apolar SASA : 28.983
Volume : 358.729
Volume : 360.345
Mean local hydrophobic density : 37.000
Mean alpha sphere radius : 4.037
Mean alp. sph. solvent access : 0.492
@@ -42,12 +42,12 @@ Pocket 2 :
Pocket 3 :
Score : 0.140
Druggability Score : 0.026
Druggability Score : 0.022
Number of Alpha Spheres : 40
Total SASA : 87.489
Polar SASA : 34.353
Apolar SASA : 53.136
Volume : 358.781
Volume : 354.757
Mean local hydrophobic density : 18.696
Mean alpha sphere radius : 3.799
Mean alp. sph. solvent access : 0.427
@@ -63,12 +63,12 @@ Pocket 3 :
Pocket 4 :
Score : 0.129
Druggability Score : 0.007
Druggability Score : 0.006
Number of Alpha Spheres : 38
Total SASA : 59.981
Polar SASA : 22.545
Apolar SASA : 37.436
Volume : 173.809
Volume : 178.284
Mean local hydrophobic density : 12.429
Mean alpha sphere radius : 3.730
Mean alp. sph. solvent access : 0.425
@@ -89,7 +89,7 @@ Pocket 5 :
Total SASA : 48.019
Polar SASA : 21.451
Apolar SASA : 26.568
Volume : 159.361
Volume : 160.311
Mean local hydrophobic density : 9.000
Mean alpha sphere radius : 3.664
Mean alp. sph. solvent access : 0.407
@@ -105,12 +105,12 @@ Pocket 5 :
Pocket 6 :
Score : 0.083
Druggability Score : 0.007
Druggability Score : 0.006
Number of Alpha Spheres : 15
Total SASA : 83.107
Polar SASA : 21.518
Apolar SASA : 61.589
Volume : 361.970
Volume : 353.016
Mean local hydrophobic density : 9.818
Mean alpha sphere radius : 3.779
Mean alp. sph. solvent access : 0.594
@@ -125,13 +125,34 @@ Pocket 6 :
Flexibility : 0.166
Pocket 7 :
Score : 0.007
Druggability Score : 0.715
Number of Alpha Spheres : 74
Total SASA : 150.783
Polar SASA : 42.097
Apolar SASA : 108.687
Volume : 504.990
Mean local hydrophobic density : 50.906
Mean alpha sphere radius : 4.003
Mean alp. sph. solvent access : 0.489
Apolar alpha sphere proportion : 0.716
Hydrophobicity score: 22.615
Volume score: 5.769
Polarity score: 10
Charge score : 5
Proportion of polar atoms: 35.897
Alpha sphere density : 4.199
Cent. of mass - Alpha Sphere max dist: 9.909
Flexibility : 0.114
Pocket 8 :
Score : 0.003
Druggability Score : 0.002
Druggability Score : 0.001
Number of Alpha Spheres : 30
Total SASA : 123.575
Polar SASA : 37.833
Apolar SASA : 85.742
Volume : 502.503
Volume : 494.818
Mean local hydrophobic density : 12.143
Mean alpha sphere radius : 4.007
Mean alp. sph. solvent access : 0.566
@@ -145,35 +166,14 @@ Pocket 7 :
Cent. of mass - Alpha Sphere max dist: 8.793
Flexibility : 0.112
Pocket 8 :
Score : -0.016
Druggability Score : 0.715
Number of Alpha Spheres : 70
Total SASA : 149.576
Polar SASA : 42.097
Apolar SASA : 107.479
Volume : 500.940
Mean local hydrophobic density : 47.878
Mean alpha sphere radius : 3.972
Mean alp. sph. solvent access : 0.495
Apolar alpha sphere proportion : 0.700
Hydrophobicity score: 22.615
Volume score: 5.769
Polarity score: 10
Charge score : 5
Proportion of polar atoms: 35.897
Alpha sphere density : 4.037
Cent. of mass - Alpha Sphere max dist: 9.909
Flexibility : 0.114
Pocket 9 :
Score : -0.021
Druggability Score : 0.007
Druggability Score : 0.006
Number of Alpha Spheres : 24
Total SASA : 90.490
Polar SASA : 31.316
Apolar SASA : 59.174
Volume : 316.941
Volume : 304.948
Mean local hydrophobic density : 21.000
Mean alpha sphere radius : 4.024
Mean alp. sph. solvent access : 0.653
@@ -194,7 +194,7 @@ Pocket 10 :
Total SASA : 85.574
Polar SASA : 30.023
Apolar SASA : 55.551
Volume : 301.984
Volume : 308.061
Mean local hydrophobic density : 3.000
Mean alpha sphere radius : 3.968
Mean alp. sph. solvent access : 0.505
@@ -215,7 +215,7 @@ Pocket 11 :
Total SASA : 87.441
Polar SASA : 35.513
Apolar SASA : 51.928
Volume : 271.881
Volume : 260.985
Mean local hydrophobic density : 14.000
Mean alpha sphere radius : 3.984
Mean alp. sph. solvent access : 0.681
@@ -236,7 +236,7 @@ Pocket 12 :
Total SASA : 80.112
Polar SASA : 32.144
Apolar SASA : 47.968
Volume : 170.764
Volume : 173.277
Mean local hydrophobic density : 9.000
Mean alpha sphere radius : 3.655
Mean alp. sph. solvent access : 0.450
@@ -257,7 +257,7 @@ Pocket 13 :
Total SASA : 92.357
Polar SASA : 62.167
Apolar SASA : 30.191
Volume : 281.505
Volume : 284.086
Mean local hydrophobic density : 2.000
Mean alpha sphere radius : 3.876
Mean alp. sph. solvent access : 0.506
@@ -278,7 +278,7 @@ Pocket 14 :
Total SASA : 101.647
Polar SASA : 56.964
Apolar SASA : 44.682
Volume : 316.763
Volume : 319.258
Mean local hydrophobic density : 8.000
Mean alpha sphere radius : 3.874
Mean alp. sph. solvent access : 0.503
@@ -294,12 +294,12 @@ Pocket 14 :
Pocket 15 :
Score : -0.082
Druggability Score : 0.006
Druggability Score : 0.005
Number of Alpha Spheres : 19
Total SASA : 83.573
Polar SASA : 3.237
Apolar SASA : 80.337
Volume : 249.395
Volume : 246.953
Mean local hydrophobic density : 13.000
Mean alpha sphere radius : 3.917
Mean alp. sph. solvent access : 0.672
@@ -320,7 +320,7 @@ Pocket 16 :
Total SASA : 58.860
Polar SASA : 34.707
Apolar SASA : 24.153
Volume : 181.837
Volume : 181.288
Mean local hydrophobic density : 2.000
Mean alpha sphere radius : 4.088
Mean alp. sph. solvent access : 0.650

206
tests/reference_output/6X3P_out/6X3P_out.cif
View File

@@ -786,7 +786,7 @@ ATOM 774 C CB . GLU A . 100 ? -12.421 14.885 -29.887 0.00 0
ATOM 775 C CG . GLU A . 100 ? -11.586 13.869 -29.132 0.00 0 A
ATOM 776 C CD . GLU A . 100 ? -10.093 13.892 -29.434 0.00 0 A
ATOM 777 O OE1 . GLU A . 100 ? -9.725 13.948 -30.628 0.00 0 A
ATOM 778 O OE2 . GLU A . 100 ? -9.290 13.908 -28.474 0.00 0 A
ATOM 778 O OE2 . GLU A . 100 ? -9.290 13.908 -28.474 -2.28 0 A
ATOM 779 N N . MET A . 101 ? -11.724 17.977 -31.562 0.00 0 A
ATOM 780 C CA . MET A . 101 ? -12.226 18.946 -32.533 0.00 0 A
ATOM 781 C C . MET A . 101 ? -12.922 18.283 -33.698 0.00 0 A
@@ -2504,106 +2504,110 @@ HETATM 12 V APOL . STP C . 6 ? -19.259 31.546 5.003 0.00 0
HETATM 13 V APOL . STP C . 6 ? -21.751 34.188 -0.172 0.00 0 C
HETATM 14 V APOL . STP C . 6 ? -21.540 34.548 -0.196 0.00 0 C
HETATM 15 V APOL . STP C . 6 ? -23.405 30.027 0.151 0.00 0 C
HETATM 1 V APOL . STP C . 7 ? -9.554 21.958 -16.689 0.00 0 C
HETATM 2 V APOL . STP C . 7 ? -10.566 21.674 -17.265 0.00 0 C
HETATM 3 V APOL . STP C . 7 ? -8.087 18.886 -11.311 0.00 0 C
HETATM 4 V APOL . STP C . 7 ? -9.321 20.097 -10.256 0.00 0 C
HETATM 5 V APOL . STP C . 7 ? -7.824 15.855 -11.290 0.00 0 C
HETATM 6 V APOL . STP C . 7 ? -8.182 16.793 -10.673 0.00 0 C
HETATM 7 V APOL . STP C . 7 ? -8.158 16.709 -10.747 0.00 0 C
HETATM 8 V APOL . STP C . 7 ? -6.940 20.560 -9.420 0.00 0 C
HETATM 9 V APOL . STP C . 7 ? -8.601 18.821 -15.087 0.00 0 C
HETATM 10 V APOL . STP C . 7 ? -8.922 19.268 -15.283 0.00 0 C
HETATM 11 V APOL . STP C . 7 ? -10.606 21.699 -17.242 0.00 0 C
HETATM 12 V APOL . STP C . 7 ? -10.794 20.836 -16.863 0.00 0 C
HETATM 13 V APOL . STP C . 7 ? -6.733 19.630 -10.859 0.00 0 C
HETATM 14 V APOL . STP C . 7 ? -6.920 20.518 -9.414 0.00 0 C
HETATM 15 V APOL . STP C . 7 ? -7.567 18.562 -16.617 0.00 0 C
HETATM 16 V APOL . STP C . 7 ? -9.635 21.575 -16.899 0.00 0 C
HETATM 17 V APOL . STP C . 7 ? -9.428 20.443 -16.447 0.00 0 C
HETATM 18 V APOL . STP C . 7 ? -10.537 21.625 -17.274 0.00 0 C
HETATM 19 V APOL . STP C . 7 ? -10.561 21.094 -17.110 0.00 0 C
HETATM 20 V APOL . STP C . 7 ? -7.343 21.997 -12.245 0.00 0 C
HETATM 21 V APOL . STP C . 7 ? -7.513 22.303 -11.310 0.00 0 C
HETATM 22 V APOL . STP C . 7 ? -6.879 21.422 -11.571 0.00 0 C
HETATM 23 V APOL . STP C . 7 ? -7.320 21.726 -10.998 0.00 0 C
HETATM 24 V APOL . STP C . 7 ? -7.013 21.615 -11.441 0.00 0 C
HETATM 25 V APOL . STP C . 7 ? -8.030 19.805 -13.130 0.00 0 C
HETATM 26 V APOL . STP C . 7 ? -8.948 20.395 -10.305 0.00 0 C
HETATM 27 V APOL . STP C . 7 ? -8.784 23.381 -10.196 0.00 0 C
HETATM 28 V APOL . STP C . 7 ? -8.733 19.871 -10.760 0.00 0 C
HETATM 29 V APOL . STP C . 7 ? -9.236 20.146 -10.329 0.00 0 C
HETATM 30 V APOL . STP C . 7 ? -9.370 20.197 -10.325 0.00 0 C
HETATM 1 V APOL . STP C . 8 ? -7.517 33.123 -22.076 0.00 0 C
HETATM 2 V APOL . STP C . 8 ? -6.586 35.738 -19.151 0.00 0 C
HETATM 3 V APOL . STP C . 8 ? -10.481 32.303 -23.954 0.00 0 C
HETATM 4 V APOL . STP C . 8 ? -7.759 33.361 -22.171 0.00 0 C
HETATM 5 V APOL . STP C . 8 ? -7.833 33.330 -21.969 0.00 0 C
HETATM 6 V APOL . STP C . 8 ? -7.573 34.583 -20.627 0.00 0 C
HETATM 7 V APOL . STP C . 8 ? -8.667 32.995 -21.143 0.00 0 C
HETATM 8 V APOL . STP C . 8 ? -8.417 33.094 -21.164 0.00 0 C
HETATM 9 V APOL . STP C . 8 ? -8.467 33.112 -21.038 0.00 0 C
HETATM 10 V APOL . STP C . 8 ? -12.440 32.456 -25.488 0.00 0 C
HETATM 11 V APOL . STP C . 8 ? -12.513 32.530 -25.492 0.00 0 C
HETATM 12 V APOL . STP C . 8 ? -12.453 32.516 -25.461 0.00 0 C
HETATM 13 V APOL . STP C . 8 ? -9.477 32.532 -21.105 0.00 0 C
HETATM 14 V APOL . STP C . 8 ? -10.601 32.251 -23.430 0.00 0 C
HETATM 15 V APOL . STP C . 8 ? -11.128 32.337 -23.841 0.00 0 C
HETATM 16 V APOL . STP C . 8 ? -9.780 32.562 -21.737 0.00 0 C
HETATM 17 V APOL . STP C . 8 ? -9.902 32.592 -21.807 0.00 0 C
HETATM 18 V APOL . STP C . 8 ? -6.857 33.582 -17.655 0.00 0 C
HETATM 19 V APOL . STP C . 8 ? -6.956 33.553 -17.619 0.00 0 C
HETATM 20 V APOL . STP C . 8 ? -6.613 36.547 -19.419 0.00 0 C
HETATM 21 V APOL . STP C . 8 ? -6.961 35.749 -19.260 0.00 0 C
HETATM 22 V APOL . STP C . 8 ? -6.759 35.756 -19.188 0.00 0 C
HETATM 23 V APOL . STP C . 8 ? -6.796 35.455 -19.018 0.00 0 C
HETATM 24 V APOL . STP C . 8 ? -6.962 33.619 -17.722 0.00 0 C
HETATM 25 V APOL . STP C . 8 ? -9.486 36.136 -17.476 0.00 0 C
HETATM 26 V APOL . STP C . 8 ? -9.533 36.034 -17.444 0.00 0 C
HETATM 27 V APOL . STP C . 8 ? -11.029 33.172 -19.452 0.00 0 C
HETATM 28 V APOL . STP C . 8 ? -10.041 36.665 -17.376 0.00 0 C
HETATM 29 V APOL . STP C . 8 ? -9.403 32.591 -20.288 0.00 0 C
HETATM 30 V APOL . STP C . 8 ? -8.587 33.063 -20.085 0.00 0 C
HETATM 31 V APOL . STP C . 8 ? -9.379 35.909 -16.720 0.00 0 C
HETATM 32 V APOL . STP C . 8 ? -9.634 35.543 -17.414 0.00 0 C
HETATM 33 V APOL . STP C . 8 ? -9.752 35.304 -17.388 0.00 0 C
HETATM 34 V APOL . STP C . 8 ? -9.580 35.436 -17.483 0.00 0 C
HETATM 35 V APOL . STP C . 8 ? -6.991 33.515 -17.577 0.00 0 C
HETATM 36 V APOL . STP C . 8 ? -12.533 32.800 -23.322 0.00 0 C
HETATM 37 V APOL . STP C . 8 ? -12.280 33.109 -22.471 0.00 0 C
HETATM 38 V APOL . STP C . 8 ? -12.172 33.288 -21.783 0.00 0 C
HETATM 39 V APOL . STP C . 8 ? -12.350 33.603 -21.786 0.00 0 C
HETATM 40 V APOL . STP C . 8 ? -12.186 33.326 -21.447 0.00 0 C
HETATM 41 V APOL . STP C . 8 ? -12.986 32.460 -23.360 0.00 0 C
HETATM 42 V APOL . STP C . 8 ? -9.964 34.799 -16.955 0.00 0 C
HETATM 43 V APOL . STP C . 8 ? -9.879 34.677 -17.456 0.00 0 C
HETATM 44 V APOL . STP C . 8 ? -10.246 34.326 -17.620 0.00 0 C
HETATM 45 V APOL . STP C . 8 ? -10.246 34.410 -17.561 0.00 0 C
HETATM 46 V APOL . STP C . 8 ? -9.757 34.527 -17.588 0.00 0 C
HETATM 47 V APOL . STP C . 8 ? -7.222 33.501 -17.301 0.00 0 C
HETATM 48 V APOL . STP C . 8 ? -9.708 34.467 -17.625 0.00 0 C
HETATM 49 V APOL . STP C . 8 ? -8.940 34.403 -18.030 0.00 0 C
HETATM 50 V APOL . STP C . 8 ? -7.215 33.499 -17.304 0.00 0 C
HETATM 51 V APOL . STP C . 8 ? -8.005 34.184 -18.698 0.00 0 C
HETATM 52 V APOL . STP C . 8 ? -8.443 33.372 -19.529 0.00 0 C
HETATM 53 V APOL . STP C . 8 ? -9.554 32.673 -19.935 0.00 0 C
HETATM 54 V APOL . STP C . 8 ? -9.738 32.010 -19.669 0.00 0 C
HETATM 55 V APOL . STP C . 8 ? -7.043 33.496 -17.572 0.00 0 C
HETATM 56 V APOL . STP C . 8 ? -6.938 33.259 -17.401 0.00 0 C
HETATM 57 V APOL . STP C . 8 ? -10.188 32.925 -19.352 0.00 0 C
HETATM 58 V APOL . STP C . 8 ? -10.288 32.476 -19.196 0.00 0 C
HETATM 59 V APOL . STP C . 8 ? -10.093 34.003 -18.044 0.00 0 C
HETATM 60 V APOL . STP C . 8 ? -9.816 34.402 -17.661 0.00 0 C
HETATM 61 V APOL . STP C . 8 ? -10.078 34.221 -17.730 0.00 0 C
HETATM 62 V APOL . STP C . 8 ? -7.806 33.204 -18.950 0.00 0 C
HETATM 63 V APOL . STP C . 8 ? -7.577 32.853 -18.566 0.00 0 C
HETATM 64 V APOL . STP C . 8 ? -7.541 33.699 -18.446 0.00 0 C
HETATM 65 V APOL . STP C . 8 ? -7.650 33.968 -18.433 0.00 0 C
HETATM 66 V APOL . STP C . 8 ? -7.296 33.713 -18.008 0.00 0 C
HETATM 67 V APOL . STP C . 8 ? -13.503 32.117 -23.092 0.00 0 C
HETATM 68 V APOL . STP C . 8 ? -12.279 33.335 -20.906 0.00 0 C
HETATM 69 V APOL . STP C . 8 ? -11.377 33.216 -19.473 0.00 0 C
HETATM 70 V APOL . STP C . 8 ? -11.258 33.815 -18.590 0.00 0 C
HETATM 1 V APOL . STP C . 7 ? -7.517 33.123 -22.076 0.00 0 C
HETATM 2 V APOL . STP C . 7 ? -6.586 35.738 -19.151 0.00 0 C
HETATM 3 V APOL . STP C . 7 ? -10.481 32.303 -23.954 0.00 0 C
HETATM 4 V APOL . STP C . 7 ? -7.759 33.361 -22.171 0.00 0 C
HETATM 5 V APOL . STP C . 7 ? -7.833 33.330 -21.969 0.00 0 C
HETATM 6 V APOL . STP C . 7 ? -7.573 34.583 -20.627 0.00 0 C
HETATM 7 V APOL . STP C . 7 ? -8.667 32.995 -21.143 0.00 0 C
HETATM 8 V APOL . STP C . 7 ? -8.417 33.094 -21.164 0.00 0 C
HETATM 9 V APOL . STP C . 7 ? -8.467 33.112 -21.038 0.00 0 C
HETATM 10 V APOL . STP C . 7 ? -11.370 32.441 -24.263 0.00 0 C
HETATM 11 V APOL . STP C . 7 ? -12.440 32.456 -25.488 0.00 0 C
HETATM 12 V APOL . STP C . 7 ? -12.513 32.530 -25.492 0.00 0 C
HETATM 13 V APOL . STP C . 7 ? -12.453 32.516 -25.461 0.00 0 C
HETATM 14 V APOL . STP C . 7 ? -9.477 32.532 -21.105 0.00 0 C
HETATM 15 V APOL . STP C . 7 ? -10.601 32.251 -23.430 0.00 0 C
HETATM 16 V APOL . STP C . 7 ? -11.128 32.337 -23.841 0.00 0 C
HETATM 17 V APOL . STP C . 7 ? -9.780 32.562 -21.737 0.00 0 C
HETATM 18 V APOL . STP C . 7 ? -9.902 32.592 -21.807 0.00 0 C
HETATM 19 V APOL . STP C . 7 ? -11.480 32.366 -24.093 0.00 0 C
HETATM 20 V APOL . STP C . 7 ? -11.890 32.323 -24.299 0.00 0 C
HETATM 21 V APOL . STP C . 7 ? -11.880 32.333 -24.297 0.00 0 C
HETATM 22 V APOL . STP C . 7 ? -6.857 33.582 -17.655 0.00 0 C
HETATM 23 V APOL . STP C . 7 ? -6.956 33.553 -17.619 0.00 0 C
HETATM 24 V APOL . STP C . 7 ? -6.613 36.547 -19.419 0.00 0 C
HETATM 25 V APOL . STP C . 7 ? -6.961 35.749 -19.260 0.00 0 C
HETATM 26 V APOL . STP C . 7 ? -6.759 35.756 -19.188 0.00 0 C
HETATM 27 V APOL . STP C . 7 ? -6.796 35.455 -19.018 0.00 0 C
HETATM 28 V APOL . STP C . 7 ? -6.962 33.619 -17.722 0.00 0 C
HETATM 29 V APOL . STP C . 7 ? -9.486 36.136 -17.476 0.00 0 C
HETATM 30 V APOL . STP C . 7 ? -9.533 36.034 -17.444 0.00 0 C
HETATM 31 V APOL . STP C . 7 ? -11.029 33.172 -19.452 0.00 0 C
HETATM 32 V APOL . STP C . 7 ? -10.041 36.665 -17.376 0.00 0 C
HETATM 33 V APOL . STP C . 7 ? -9.403 32.591 -20.288 0.00 0 C
HETATM 34 V APOL . STP C . 7 ? -8.587 33.063 -20.085 0.00 0 C
HETATM 35 V APOL . STP C . 7 ? -9.379 35.909 -16.720 0.00 0 C
HETATM 36 V APOL . STP C . 7 ? -9.634 35.543 -17.414 0.00 0 C
HETATM 37 V APOL . STP C . 7 ? -9.752 35.304 -17.388 0.00 0 C
HETATM 38 V APOL . STP C . 7 ? -9.580 35.436 -17.483 0.00 0 C
HETATM 39 V APOL . STP C . 7 ? -6.991 33.515 -17.577 0.00 0 C
HETATM 40 V APOL . STP C . 7 ? -12.533 32.800 -23.322 0.00 0 C
HETATM 41 V APOL . STP C . 7 ? -12.280 33.109 -22.471 0.00 0 C
HETATM 42 V APOL . STP C . 7 ? -12.172 33.288 -21.783 0.00 0 C
HETATM 43 V APOL . STP C . 7 ? -12.350 33.603 -21.786 0.00 0 C
HETATM 44 V APOL . STP C . 7 ? -12.186 33.326 -21.447 0.00 0 C
HETATM 45 V APOL . STP C . 7 ? -12.986 32.460 -23.360 0.00 0 C
HETATM 46 V APOL . STP C . 7 ? -9.964 34.799 -16.955 0.00 0 C
HETATM 47 V APOL . STP C . 7 ? -9.879 34.677 -17.456 0.00 0 C
HETATM 48 V APOL . STP C . 7 ? -10.246 34.326 -17.620 0.00 0 C
HETATM 49 V APOL . STP C . 7 ? -10.246 34.410 -17.561 0.00 0 C
HETATM 50 V APOL . STP C . 7 ? -9.757 34.527 -17.588 0.00 0 C
HETATM 51 V APOL . STP C . 7 ? -7.222 33.501 -17.301 0.00 0 C
HETATM 52 V APOL . STP C . 7 ? -9.708 34.467 -17.625 0.00 0 C
HETATM 53 V APOL . STP C . 7 ? -8.940 34.403 -18.030 0.00 0 C
HETATM 54 V APOL . STP C . 7 ? -7.215 33.499 -17.304 0.00 0 C
HETATM 55 V APOL . STP C . 7 ? -8.005 34.184 -18.698 0.00 0 C
HETATM 56 V APOL . STP C . 7 ? -8.443 33.372 -19.529 0.00 0 C
HETATM 57 V APOL . STP C . 7 ? -9.554 32.673 -19.935 0.00 0 C
HETATM 58 V APOL . STP C . 7 ? -9.738 32.010 -19.669 0.00 0 C
HETATM 59 V APOL . STP C . 7 ? -7.043 33.496 -17.572 0.00 0 C
HETATM 60 V APOL . STP C . 7 ? -6.938 33.259 -17.401 0.00 0 C
HETATM 61 V APOL . STP C . 7 ? -10.188 32.925 -19.352 0.00 0 C
HETATM 62 V APOL . STP C . 7 ? -10.288 32.476 -19.196 0.00 0 C
HETATM 63 V APOL . STP C . 7 ? -10.093 34.003 -18.044 0.00 0 C
HETATM 64 V APOL . STP C . 7 ? -9.816 34.402 -17.661 0.00 0 C
HETATM 65 V APOL . STP C . 7 ? -10.078 34.221 -17.730 0.00 0 C
HETATM 66 V APOL . STP C . 7 ? -7.806 33.204 -18.950 0.00 0 C
HETATM 67 V APOL . STP C . 7 ? -7.577 32.853 -18.566 0.00 0 C
HETATM 68 V APOL . STP C . 7 ? -7.541 33.699 -18.446 0.00 0 C
HETATM 69 V APOL . STP C . 7 ? -7.650 33.968 -18.433 0.00 0 C
HETATM 70 V APOL . STP C . 7 ? -7.296 33.713 -18.008 0.00 0 C
HETATM 71 V APOL . STP C . 7 ? -13.503 32.117 -23.092 0.00 0 C
HETATM 72 V APOL . STP C . 7 ? -12.279 33.335 -20.906 0.00 0 C
HETATM 73 V APOL . STP C . 7 ? -11.377 33.216 -19.473 0.00 0 C
HETATM 74 V APOL . STP C . 7 ? -11.258 33.815 -18.590 0.00 0 C
HETATM 1 V APOL . STP C . 8 ? -9.554 21.958 -16.689 0.00 0 C
HETATM 2 V APOL . STP C . 8 ? -10.566 21.674 -17.265 0.00 0 C
HETATM 3 V APOL . STP C . 8 ? -8.087 18.886 -11.311 0.00 0 C
HETATM 4 V APOL . STP C . 8 ? -9.321 20.097 -10.256 0.00 0 C
HETATM 5 V APOL . STP C . 8 ? -7.824 15.855 -11.290 0.00 0 C
HETATM 6 V APOL . STP C . 8 ? -8.182 16.793 -10.673 0.00 0 C
HETATM 7 V APOL . STP C . 8 ? -8.158 16.709 -10.747 0.00 0 C
HETATM 8 V APOL . STP C . 8 ? -6.940 20.560 -9.420 0.00 0 C
HETATM 9 V APOL . STP C . 8 ? -8.601 18.821 -15.087 0.00 0 C
HETATM 10 V APOL . STP C . 8 ? -8.922 19.268 -15.283 0.00 0 C
HETATM 11 V APOL . STP C . 8 ? -10.606 21.699 -17.242 0.00 0 C
HETATM 12 V APOL . STP C . 8 ? -10.794 20.836 -16.863 0.00 0 C
HETATM 13 V APOL . STP C . 8 ? -6.733 19.630 -10.859 0.00 0 C
HETATM 14 V APOL . STP C . 8 ? -6.920 20.518 -9.414 0.00 0 C
HETATM 15 V APOL . STP C . 8 ? -7.567 18.562 -16.617 0.00 0 C
HETATM 16 V APOL . STP C . 8 ? -9.635 21.575 -16.899 0.00 0 C
HETATM 17 V APOL . STP C . 8 ? -9.428 20.443 -16.447 0.00 0 C
HETATM 18 V APOL . STP C . 8 ? -10.537 21.625 -17.274 0.00 0 C
HETATM 19 V APOL . STP C . 8 ? -10.561 21.094 -17.110 0.00 0 C
HETATM 20 V APOL . STP C . 8 ? -7.343 21.997 -12.245 0.00 0 C
HETATM 21 V APOL . STP C . 8 ? -7.513 22.303 -11.310 0.00 0 C
HETATM 22 V APOL . STP C . 8 ? -6.879 21.422 -11.571 0.00 0 C
HETATM 23 V APOL . STP C . 8 ? -7.320 21.726 -10.998 0.00 0 C
HETATM 24 V APOL . STP C . 8 ? -7.013 21.615 -11.441 0.00 0 C
HETATM 25 V APOL . STP C . 8 ? -8.030 19.805 -13.130 0.00 0 C
HETATM 26 V APOL . STP C . 8 ? -8.948 20.395 -10.305 0.00 0 C
HETATM 27 V APOL . STP C . 8 ? -8.784 23.381 -10.196 0.00 0 C
HETATM 28 V APOL . STP C . 8 ? -8.733 19.871 -10.760 0.00 0 C
HETATM 29 V APOL . STP C . 8 ? -9.236 20.146 -10.329 0.00 0 C
HETATM 30 V APOL . STP C . 8 ? -9.370 20.197 -10.325 0.00 0 C
HETATM 1 V APOL . STP C . 9 ? -23.382 39.482 -18.787 0.00 0 C
HETATM 2 V APOL . STP C . 9 ? -26.574 38.464 -15.136 0.00 0 C
HETATM 3 V APOL . STP C . 9 ? -26.317 39.538 -15.258 0.00 0 C

650
tests/reference_output/6X3P_out/6X3P_out.pdb
View File

@@ -767,7 +767,7 @@ ATOM 774 CB GLU A 100 -12.421 14.885 -29.887 0.00 0.00 C 0
ATOM 775 CG GLU A 100 -11.586 13.869 -29.132 0.00 0.00 C 0
ATOM 776 CD GLU A 100 -10.093 13.892 -29.434 0.00 0.00 C 0
ATOM 777 OE1 GLU A 100 -9.725 13.948 -30.628 0.00 0.00 O 0
ATOM 778 OE2 GLU A 100 -9.290 13.908 -28.474 0.00 0.00 O 0
ATOM 778 OE2 GLU A 100 -9.290 13.908 -28.474 0.32 7.50 O 0
ATOM 779 N MET A 101 -11.724 17.977 -31.562 0.00 0.00 N 0
ATOM 780 CA MET A 101 -12.226 18.946 -32.533 0.00 0.00 C 0
ATOM 781 C MET A 101 -12.922 18.283 -33.698 0.00 0.00 C 0
@@ -2174,97 +2174,97 @@ ATOM 2201 OE2 GLU A 270 -29.525 34.075 -28.305 0.00 0.00 O 0
ATOM 2202 N SER A 271 -30.375 29.283 -32.669 0.48 7.66 N 0
ATOM 2203 CA SER A 271 -29.983 28.119 -33.462 0.00 0.00 C 0
HETATM 2599 POL STP C 1 -10.844 8.422 -19.748 0.00 0.00 Ve
HETATM 3279 POL STP C 1 -11.394 5.909 -17.724 0.00 0.00 Ve
HETATM 3287 POL STP C 1 -8.947 11.151 -15.371 0.00 0.00 Ve
HETATM 3291 POL STP C 1 -11.596 6.592 -17.981 0.00 0.00 Ve
HETATM 3278 POL STP C 1 -11.394 5.909 -17.724 0.00 0.00 Ve
HETATM 3286 POL STP C 1 -8.947 11.151 -15.371 0.00 0.00 Ve
HETATM 3290 POL STP C 1 -11.596 6.592 -17.981 0.00 0.00 Ve
HETATM 5 APOL STP C 1 -14.633 5.999 -19.184 0.00 0.00 Ve
HETATM 3636 POL STP C 1 -16.093 9.301 -14.106 0.00 0.00 Ve
HETATM 3636 POL STP C 1 -16.467 9.753 -14.126 0.00 0.00 Ve
HETATM 3636 POL STP C 1 -16.202 9.133 -14.095 0.00 0.00 Ve
HETATM 4570 POL STP C 1 -15.879 9.442 -14.185 0.00 0.00 Ve
HETATM 4570 POL STP C 1 -10.880 11.626 -16.129 0.00 0.00 Ve
HETATM 4570 POL STP C 1 -16.478 9.775 -14.128 0.00 0.00 Ve
HETATM 3635 POL STP C 1 -16.093 9.301 -14.106 0.00 0.00 Ve
HETATM 3635 POL STP C 1 -16.467 9.753 -14.126 0.00 0.00 Ve
HETATM 3635 POL STP C 1 -16.202 9.133 -14.095 0.00 0.00 Ve
HETATM 4563 POL STP C 1 -15.879 9.442 -14.185 0.00 0.00 Ve
HETATM 4563 POL STP C 1 -10.880 11.626 -16.129 0.00 0.00 Ve
HETATM 4563 POL STP C 1 -16.478 9.775 -14.128 0.00 0.00 Ve
HETATM 12 APOL STP C 1 -16.561 9.866 -14.191 0.00 0.00 Ve
HETATM 4570 POL STP C 1 -16.911 10.415 -14.550 0.00 0.00 Ve
HETATM 4570 POL STP C 1 -14.220 10.099 -13.506 0.00 0.00 Ve
HETATM 4570 POL STP C 1 -14.335 9.101 -15.170 0.00 0.00 Ve
HETATM 4570 POL STP C 1 -14.163 9.273 -14.924 0.00 0.00 Ve
HETATM 4570 POL STP C 1 -16.501 9.795 -14.123 0.00 0.00 Ve
HETATM 4570 POL STP C 1 -16.766 10.016 -14.085 0.00 0.00 Ve
HETATM 4570 POL STP C 1 -16.768 10.019 -14.090 0.00 0.00 Ve
HETATM 4612 POL STP C 1 -11.218 6.242 -17.883 0.00 0.00 Ve
HETATM 4612 POL STP C 1 -11.168 6.087 -17.825 0.00 0.00 Ve
HETATM 4612 POL STP C 1 -10.977 6.144 -17.917 0.00 0.00 Ve
HETATM 4628 POL STP C 1 -12.068 5.807 -17.600 0.00 0.00 Ve
HETATM 4628 POL STP C 1 -12.254 6.069 -17.686 0.00 0.00 Ve
HETATM 4563 POL STP C 1 -16.911 10.415 -14.550 0.00 0.00 Ve
HETATM 4563 POL STP C 1 -14.220 10.099 -13.506 0.00 0.00 Ve
HETATM 4563 POL STP C 1 -14.335 9.101 -15.170 0.00 0.00 Ve
HETATM 4563 POL STP C 1 -14.163 9.273 -14.924 0.00 0.00 Ve
HETATM 4563 POL STP C 1 -16.501 9.795 -14.123 0.00 0.00 Ve
HETATM 4563 POL STP C 1 -16.766 10.016 -14.085 0.00 0.00 Ve
HETATM 4563 POL STP C 1 -16.768 10.019 -14.090 0.00 0.00 Ve
HETATM 4605 POL STP C 1 -11.218 6.242 -17.883 0.00 0.00 Ve
HETATM 4605 POL STP C 1 -11.168 6.087 -17.825 0.00 0.00 Ve
HETATM 4605 POL STP C 1 -10.977 6.144 -17.917 0.00 0.00 Ve
HETATM 4621 POL STP C 1 -12.068 5.807 -17.600 0.00 0.00 Ve
HETATM 4621 POL STP C 1 -12.254 6.069 -17.686 0.00 0.00 Ve
HETATM 25 APOL STP C 1 -14.389 7.691 -15.573 0.00 0.00 Ve
HETATM 26 APOL STP C 1 -15.966 6.881 -14.923 0.00 0.00 Ve
HETATM 4634 POL STP C 1 -11.575 8.268 -20.723 0.00 0.00 Ve
HETATM 4634 POL STP C 1 -11.641 8.378 -20.871 0.00 0.00 Ve
HETATM 4635 POL STP C 1 -11.906 8.100 -22.742 0.00 0.00 Ve
HETATM 4627 POL STP C 1 -11.575 8.268 -20.723 0.00 0.00 Ve
HETATM 4627 POL STP C 1 -11.641 8.378 -20.871 0.00 0.00 Ve
HETATM 4628 POL STP C 1 -11.906 8.100 -22.742 0.00 0.00 Ve
HETATM 30 APOL STP C 1 -13.860 6.540 -19.042 0.00 0.00 Ve
HETATM 4636 POL STP C 1 -13.583 6.609 -19.339 0.00 0.00 Ve
HETATM 4629 POL STP C 1 -13.583 6.609 -19.339 0.00 0.00 Ve
HETATM 32 APOL STP C 1 -12.205 8.507 -23.144 0.00 0.00 Ve
HETATM 4639 POL STP C 1 -13.215 9.404 -23.785 0.00 0.00 Ve
HETATM 4632 POL STP C 1 -13.215 9.404 -23.785 0.00 0.00 Ve
HETATM 34 APOL STP C 1 -16.122 5.551 -19.534 0.00 0.00 Ve
HETATM 35 APOL STP C 1 -17.483 4.775 -18.438 0.00 0.00 Ve
HETATM 4946 POL STP C 1 -17.389 7.004 -13.395 0.00 0.00 Ve
HETATM 4961 POL STP C 1 -19.207 4.834 -16.452 0.00 0.00 Ve
HETATM 4939 POL STP C 1 -17.389 7.004 -13.395 0.00 0.00 Ve
HETATM 4954 POL STP C 1 -19.207 4.834 -16.452 0.00 0.00 Ve
HETATM 38 APOL STP C 1 -10.860 10.927 -17.075 0.00 0.00 Ve
HETATM 5776 POL STP C 1 -10.853 10.388 -17.504 0.00 0.00 Ve
HETATM 5778 POL STP C 1 -11.084 8.388 -19.612 0.00 0.00 Ve
HETATM 5778 POL STP C 1 -11.576 8.269 -20.690 0.00 0.00 Ve
HETATM 5778 POL STP C 1 -12.064 7.712 -18.638 0.00 0.00 Ve
HETATM 5769 POL STP C 1 -10.853 10.388 -17.504 0.00 0.00 Ve
HETATM 5771 POL STP C 1 -11.084 8.388 -19.612 0.00 0.00 Ve
HETATM 5771 POL STP C 1 -11.576 8.269 -20.690 0.00 0.00 Ve
HETATM 5771 POL STP C 1 -12.064 7.712 -18.638 0.00 0.00 Ve
HETATM 43 APOL STP C 1 -13.940 9.295 -15.876 0.00 0.00 Ve
HETATM 44 APOL STP C 1 -12.281 10.522 -16.247 0.00 0.00 Ve
HETATM 45 APOL STP C 1 -13.123 7.079 -18.282 0.00 0.00 Ve
HETATM 5932 POL STP C 1 -16.896 10.452 -14.486 0.00 0.00 Ve
HETATM 5934 POL STP C 1 -16.217 10.826 -13.522 0.00 0.00 Ve
HETATM 5935 POL STP C 1 -16.726 10.066 -14.025 0.00 0.00 Ve
HETATM 5935 POL STP C 1 -16.748 10.093 -13.993 0.00 0.00 Ve
HETATM 5935 POL STP C 1 -16.764 10.032 -14.071 0.00 0.00 Ve
HETATM 5935 POL STP C 1 -16.807 10.116 -13.971 0.00 0.00 Ve
HETATM 5988 POL STP C 1 -14.019 10.048 -13.038 0.00 0.00 Ve
HETATM 5991 POL STP C 1 -14.101 10.288 -13.382 0.00 0.00 Ve
HETATM 5991 POL STP C 1 -14.060 10.734 -13.138 0.00 0.00 Ve
HETATM 5991 POL STP C 1 -10.659 12.508 -15.044 0.00 0.00 Ve
HETATM 5925 POL STP C 1 -16.896 10.452 -14.486 0.00 0.00 Ve
HETATM 5927 POL STP C 1 -16.217 10.826 -13.522 0.00 0.00 Ve
HETATM 5928 POL STP C 1 -16.726 10.066 -14.025 0.00 0.00 Ve
HETATM 5928 POL STP C 1 -16.748 10.093 -13.993 0.00 0.00 Ve
HETATM 5928 POL STP C 1 -16.764 10.032 -14.071 0.00 0.00 Ve
HETATM 5928 POL STP C 1 -16.807 10.116 -13.971 0.00 0.00 Ve
HETATM 5981 POL STP C 1 -14.019 10.048 -13.038 0.00 0.00 Ve
HETATM 5984 POL STP C 1 -14.101 10.288 -13.382 0.00 0.00 Ve
HETATM 5984 POL STP C 1 -14.060 10.734 -13.138 0.00 0.00 Ve
HETATM 5984 POL STP C 1 -10.659 12.508 -15.044 0.00 0.00 Ve
HETATM 56 APOL STP C 1 -12.022 13.384 -13.284 0.00 0.00 Ve
HETATM 5995 POL STP C 1 -12.358 13.435 -12.953 0.00 0.00 Ve
HETATM 6299 POL STP C 1 -11.997 4.779 -17.829 0.00 0.00 Ve
HETATM 6299 POL STP C 1 -12.074 5.777 -17.605 0.00 0.00 Ve
HETATM 5988 POL STP C 1 -12.358 13.435 -12.953 0.00 0.00 Ve
HETATM 6292 POL STP C 1 -11.997 4.779 -17.829 0.00 0.00 Ve
HETATM 6292 POL STP C 1 -12.074 5.777 -17.605 0.00 0.00 Ve
HETATM 60 APOL STP C 1 -13.217 6.444 -18.184 0.00 0.00 Ve
HETATM 61 APOL STP C 1 -16.367 6.517 -14.594 0.00 0.00 Ve
HETATM 6303 POL STP C 1 -17.406 6.960 -13.358 0.00 0.00 Ve
HETATM 6303 POL STP C 1 -18.540 5.743 -11.327 0.00 0.00 Ve
HETATM 6303 POL STP C 1 -18.398 5.649 -12.771 0.00 0.00 Ve
HETATM 6303 POL STP C 1 -17.402 6.958 -13.393 0.00 0.00 Ve
HETATM 6303 POL STP C 1 -18.132 5.888 -13.471 0.00 0.00 Ve
HETATM 6296 POL STP C 1 -17.406 6.960 -13.358 0.00 0.00 Ve
HETATM 6296 POL STP C 1 -18.540 5.743 -11.327 0.00 0.00 Ve
HETATM 6296 POL STP C 1 -18.398 5.649 -12.771 0.00 0.00 Ve
HETATM 6296 POL STP C 1 -17.402 6.958 -13.393 0.00 0.00 Ve
HETATM 6296 POL STP C 1 -18.132 5.888 -13.471 0.00 0.00 Ve
HETATM 67 APOL STP C 1 -17.860 3.902 -18.955 0.00 0.00 Ve
HETATM 6309 POL STP C 1 -17.792 4.002 -19.292 0.00 0.00 Ve
HETATM 6309 POL STP C 1 -17.637 4.511 -18.640 0.00 0.00 Ve
HETATM 6314 POL STP C 1 -19.042 4.805 -17.677 0.00 0.00 Ve
HETATM 6302 POL STP C 1 -17.792 4.002 -19.292 0.00 0.00 Ve
HETATM 6302 POL STP C 1 -17.637 4.511 -18.640 0.00 0.00 Ve
HETATM 6307 POL STP C 1 -19.042 4.805 -17.677 0.00 0.00 Ve
HETATM 71 APOL STP C 1 -17.796 4.861 -18.305 0.00 0.00 Ve
HETATM 6315 POL STP C 1 -17.669 4.816 -18.405 0.00 0.00 Ve
HETATM 6678 POL STP C 1 -22.144 8.209 -9.030 0.00 0.00 Ve
HETATM 6308 POL STP C 1 -17.669 4.816 -18.405 0.00 0.00 Ve
HETATM 6671 POL STP C 1 -22.144 8.209 -9.030 0.00 0.00 Ve
HETATM 74 APOL STP C 1 -18.116 5.218 -18.538 0.00 0.00 Ve
HETATM 6738 POL STP C 1 -18.094 5.219 -18.573 0.00 0.00 Ve
HETATM 6731 POL STP C 1 -18.094 5.219 -18.573 0.00 0.00 Ve
HETATM 76 APOL STP C 1 -21.675 6.066 -5.429 0.00 0.00 Ve
HETATM 77 APOL STP C 1 -21.895 6.301 -5.305 0.00 0.00 Ve
HETATM 78 APOL STP C 1 -18.564 5.415 -10.158 0.00 0.00 Ve
HETATM 6992 POL STP C 1 -19.639 5.942 -9.692 0.00 0.00 Ve
HETATM 6985 POL STP C 1 -19.639 5.942 -9.692 0.00 0.00 Ve
HETATM 80 APOL STP C 1 -19.639 5.942 -9.693 0.00 0.00 Ve
HETATM 6992 POL STP C 1 -19.638 5.942 -9.693 0.00 0.00 Ve
HETATM 6985 POL STP C 1 -19.638 5.942 -9.693 0.00 0.00 Ve
HETATM 82 APOL STP C 1 -20.996 5.559 -6.051 0.00 0.00 Ve
HETATM 83 APOL STP C 1 -20.962 5.655 -6.213 0.00 0.00 Ve
HETATM 84 APOL STP C 1 -18.148 4.540 -12.766 0.00 0.00 Ve
HETATM 7628 POL STP C 1 -17.047 9.975 -13.998 0.00 0.00 Ve
HETATM 7628 POL STP C 1 -17.501 8.981 -13.699 0.00 0.00 Ve
HETATM 7621 POL STP C 1 -17.047 9.975 -13.998 0.00 0.00 Ve
HETATM 7621 POL STP C 1 -17.501 8.981 -13.699 0.00 0.00 Ve
HETATM 87 APOL STP C 1 -17.795 10.202 -14.401 0.00 0.00 Ve
HETATM 7635 POL STP C 1 -17.400 10.317 -13.511 0.00 0.00 Ve
HETATM 7628 POL STP C 1 -17.400 10.317 -13.511 0.00 0.00 Ve
HETATM 89 APOL STP C 1 -14.196 11.522 -5.719 0.00 0.00 Ve
HETATM 90 APOL STP C 1 -14.185 11.447 -5.694 0.00 0.00 Ve
HETATM 7782 POL STP C 1 -21.620 8.874 -7.600 0.00 0.00 Ve
HETATM 8348 POL STP C 1 -16.016 6.485 -8.518 0.00 0.00 Ve
HETATM 7775 POL STP C 1 -21.620 8.874 -7.600 0.00 0.00 Ve
HETATM 8341 POL STP C 1 -16.016 6.485 -8.518 0.00 0.00 Ve
HETATM 93 APOL STP C 1 -14.574 5.828 -18.439 0.00 0.00 Ve
HETATM 94 APOL STP C 1 -14.476 5.885 -18.384 0.00 0.00 Ve
HETATM 95 APOL STP C 1 -17.299 4.786 -18.226 0.00 0.00 Ve
@@ -2282,23 +2282,23 @@ HETATM 106 APOL STP C 1 -18.425 4.867 -10.339 0.00 0.00 Ve
HETATM 107 APOL STP C 1 -18.336 4.547 -10.539 0.00 0.00 Ve
HETATM 108 APOL STP C 1 -18.193 5.437 -9.419 0.00 0.00 Ve
HETATM 109 APOL STP C 1 -22.300 3.772 -6.025 0.00 0.00 Ve
HETATM10889 POL STP C 1 -15.760 6.748 -8.295 0.00 0.00 Ve
HETATM10882 POL STP C 1 -15.760 6.748 -8.295 0.00 0.00 Ve
HETATM 111 APOL STP C 1 -14.766 7.412 -7.671 0.00 0.00 Ve
HETATM 112 APOL STP C 1 -14.740 7.417 -7.449 0.00 0.00 Ve
HETATM10889 POL STP C 1 -14.891 7.859 -7.950 0.00 0.00 Ve
HETATM10882 POL STP C 1 -14.891 7.859 -7.950 0.00 0.00 Ve
HETATM 114 APOL STP C 1 -14.637 8.275 -7.557 0.00 0.00 Ve
HETATM10889 POL STP C 1 -14.789 7.886 -7.871 0.00 0.00 Ve
HETATM10889 POL STP C 1 -14.688 8.038 -7.723 0.00 0.00 Ve
HETATM10889 POL STP C 1 -14.739 7.684 -7.750 0.00 0.00 Ve
HETATM10882 POL STP C 1 -14.789 7.886 -7.871 0.00 0.00 Ve
HETATM10882 POL STP C 1 -14.688 8.038 -7.723 0.00 0.00 Ve
HETATM10882 POL STP C 1 -14.739 7.684 -7.750 0.00 0.00 Ve
HETATM 118 APOL STP C 1 -14.845 9.711 -6.879 0.00 0.00 Ve
HETATM 119 APOL STP C 1 -19.686 6.105 -9.057 0.00 0.00 Ve
HETATM 120 APOL STP C 1 -20.432 5.417 -5.941 0.00 0.00 Ve
HETATM 121 APOL STP C 1 -20.921 5.682 -6.267 0.00 0.00 Ve
HETATM 122 APOL STP C 1 -16.757 6.064 -8.583 0.00 0.00 Ve
HETATM10898 POL STP C 1 -21.605 8.745 -7.575 0.00 0.00 Ve
HETATM10900 POL STP C 1 -20.232 6.872 -9.007 0.00 0.00 Ve
HETATM10900 POL STP C 1 -20.837 7.523 -8.707 0.00 0.00 Ve
HETATM10900 POL STP C 1 -20.413 7.596 -8.906 0.00 0.00 Ve
HETATM10891 POL STP C 1 -21.605 8.745 -7.575 0.00 0.00 Ve
HETATM10893 POL STP C 1 -20.232 6.872 -9.007 0.00 0.00 Ve
HETATM10893 POL STP C 1 -20.837 7.523 -8.707 0.00 0.00 Ve
HETATM10893 POL STP C 1 -20.413 7.596 -8.906 0.00 0.00 Ve
HETATM 127 APOL STP C 1 -21.142 6.158 -6.453 0.00 0.00 Ve
HETATM 128 APOL STP C 1 -19.766 5.802 -5.576 0.00 0.00 Ve
HETATM 129 APOL STP C 1 -20.298 5.582 -4.858 0.00 0.00 Ve
@@ -2309,8 +2309,8 @@ HETATM 133 APOL STP C 1 -21.868 7.880 -7.078 0.00 0.00 Ve
HETATM 134 APOL STP C 1 -21.982 8.211 -8.384 0.00 0.00 Ve
HETATM 135 APOL STP C 1 -21.692 8.121 -7.882 0.00 0.00 Ve
HETATM 136 APOL STP C 1 -21.791 8.344 -7.081 0.00 0.00 Ve
HETATM11708 POL STP C 1 -21.649 8.693 -7.580 0.00 0.00 Ve
HETATM11712 POL STP C 1 -21.703 8.847 -7.621 0.00 0.00 Ve
HETATM11701 POL STP C 1 -21.649 8.693 -7.580 0.00 0.00 Ve
HETATM11705 POL STP C 1 -21.703 8.847 -7.621 0.00 0.00 Ve
HETATM 139 APOL STP C 1 -17.527 5.434 -7.094 0.00 0.00 Ve
HETATM 140 APOL STP C 1 -17.419 5.602 -8.657 0.00 0.00 Ve
HETATM 141 APOL STP C 1 -18.145 5.445 -9.342 0.00 0.00 Ve
@@ -2331,12 +2331,12 @@ HETATM 9 APOL STP C 2 -28.959 -3.688 -15.380 0.00 0.00 Ve
HETATM 10 APOL STP C 2 -28.933 -3.862 -15.123 0.00 0.00 Ve
HETATM 11 APOL STP C 2 -30.174 -2.626 -16.588 0.00 0.00 Ve
HETATM 12 APOL STP C 2 -27.278 -4.101 -15.604 0.00 0.00 Ve
HETATM10183 POL STP C 2 -27.737 -2.968 -17.505 0.00 0.00 Ve
HETATM10183 POL STP C 2 -28.055 -2.813 -18.229 0.00 0.00 Ve
HETATM10176 POL STP C 2 -27.737 -2.968 -17.505 0.00 0.00 Ve
HETATM10176 POL STP C 2 -28.055 -2.813 -18.229 0.00 0.00 Ve
HETATM 15 APOL STP C 2 -28.169 -3.075 -17.183 0.00 0.00 Ve
HETATM 16 APOL STP C 2 -28.403 -4.078 -15.309 0.00 0.00 Ve
HETATM 17 APOL STP C 2 -27.345 -4.484 -15.131 0.00 0.00 Ve
HETATM10186 POL STP C 2 -27.907 -3.024 -19.921 0.00 0.00 Ve
HETATM10179 POL STP C 2 -27.907 -3.024 -19.921 0.00 0.00 Ve
HETATM 19 APOL STP C 2 -28.432 -4.244 -15.104 0.00 0.00 Ve
HETATM 20 APOL STP C 2 -28.433 -4.776 -15.407 0.00 0.00 Ve
HETATM 21 APOL STP C 2 -26.588 -5.156 -15.438 0.00 0.00 Ve
@@ -2361,7 +2361,7 @@ HETATM 39 APOL STP C 2 -28.921 -3.953 -15.027 0.00 0.00 Ve
HETATM 40 APOL STP C 2 -29.313 -4.305 -14.091 0.00 0.00 Ve
HETATM 41 APOL STP C 2 -28.960 -4.509 -13.364 0.00 0.00 Ve
HETATM 1 APOL STP C 3 -17.614 19.885 0.581 0.00 0.00 Ve
HETATM 4310 POL STP C 3 -11.599 17.233 -6.005 0.00 0.00 Ve
HETATM 4306 POL STP C 3 -11.599 17.233 -6.005 0.00 0.00 Ve
HETATM 3 APOL STP C 3 -14.289 18.683 -4.585 0.00 0.00 Ve
HETATM 4 APOL STP C 3 -14.204 18.904 -4.152 0.00 0.00 Ve
HETATM 5 APOL STP C 3 -14.080 18.514 -4.718 0.00 0.00 Ve
@@ -2369,107 +2369,107 @@ HETATM 6 APOL STP C 3 -13.997 18.471 -4.730 0.00 0.00 Ve
HETATM 7 APOL STP C 3 -12.888 17.533 -5.045 0.00 0.00 Ve
HETATM 8 APOL STP C 3 -17.576 19.861 0.461 0.00 0.00 Ve
HETATM 9 APOL STP C 3 -12.076 15.981 -4.775 0.00 0.00 Ve
HETATM 5973 POL STP C 3 -12.185 16.292 -5.141 0.00 0.00 Ve
HETATM 5973 POL STP C 3 -11.700 17.180 -5.790 0.00 0.00 Ve
HETATM 5973 POL STP C 3 -12.762 17.449 -5.037 0.00 0.00 Ve
HETATM 5973 POL STP C 3 -11.511 17.283 -5.800 0.00 0.00 Ve
HETATM 6369 POL STP C 3 -13.563 18.147 -1.091 0.00 0.00 Ve
HETATM 5966 POL STP C 3 -12.185 16.292 -5.141 0.00 0.00 Ve
HETATM 5966 POL STP C 3 -11.700 17.180 -5.790 0.00 0.00 Ve
HETATM 5966 POL STP C 3 -12.762 17.449 -5.037 0.00 0.00 Ve
HETATM 5966 POL STP C 3 -11.511 17.283 -5.800 0.00 0.00 Ve
HETATM 6362 POL STP C 3 -13.563 18.147 -1.091 0.00 0.00 Ve
HETATM 15 APOL STP C 3 -12.068 15.203 -4.579 0.00 0.00 Ve
HETATM 16 APOL STP C 3 -12.425 14.803 -5.453 0.00 0.00 Ve
HETATM 17 APOL STP C 3 -12.910 14.351 -5.623 0.00 0.00 Ve
HETATM 18 APOL STP C 3 -14.287 19.909 -3.495 0.00 0.00 Ve
HETATM 19 APOL STP C 3 -14.143 19.291 -3.287 0.00 0.00 Ve
HETATM 20 APOL STP C 3 -13.772 19.077 -3.193 0.00 0.00 Ve
HETATM 6886 POL STP C 3 -13.816 18.734 -1.381 0.00 0.00 Ve
HETATM 7766 POL STP C 3 -14.239 19.309 -3.125 0.00 0.00 Ve
HETATM 7766 POL STP C 3 -14.587 19.249 -0.818 0.00 0.00 Ve
HETATM 7766 POL STP C 3 -13.853 18.749 -1.361 0.00 0.00 Ve
HETATM 6879 POL STP C 3 -13.816 18.734 -1.381 0.00 0.00 Ve
HETATM 7759 POL STP C 3 -14.239 19.309 -3.125 0.00 0.00 Ve
HETATM 7759 POL STP C 3 -14.587 19.249 -0.818 0.00 0.00 Ve
HETATM 7759 POL STP C 3 -13.853 18.749 -1.361 0.00 0.00 Ve
HETATM 25 APOL STP C 3 -16.240 18.742 0.925 0.00 0.00 Ve
HETATM 7768 POL STP C 3 -15.682 18.633 1.120 0.00 0.00 Ve
HETATM 9342 POL STP C 3 -13.627 17.921 -0.832 0.00 0.00 Ve
HETATM 9342 POL STP C 3 -13.312 17.643 -1.134 0.00 0.00 Ve
HETATM 9344 POL STP C 3 -15.500 18.162 1.273 0.00 0.00 Ve
HETATM 9344 POL STP C 3 -13.962 18.026 -0.620 0.00 0.00 Ve
HETATM 7761 POL STP C 3 -15.682 18.633 1.120 0.00 0.00 Ve
HETATM 9335 POL STP C 3 -13.627 17.921 -0.832 0.00 0.00 Ve
HETATM 9335 POL STP C 3 -13.312 17.643 -1.134 0.00 0.00 Ve
HETATM 9337 POL STP C 3 -15.500 18.162 1.273 0.00 0.00 Ve
HETATM 9337 POL STP C 3 -13.962 18.026 -0.620 0.00 0.00 Ve
HETATM 31 APOL STP C 3 -17.487 19.828 0.366 0.00 0.00 Ve
HETATM 32 APOL STP C 3 -16.680 19.203 -0.275 0.00 0.00 Ve
HETATM 33 APOL STP C 3 -17.549 19.871 0.374 0.00 0.00 Ve
HETATM 34 APOL STP C 3 -17.589 19.891 0.325 0.00 0.00 Ve
HETATM 35 APOL STP C 3 -14.921 19.675 -1.941 0.00 0.00 Ve
HETATM10144 POL STP C 3 -14.938 19.720 -2.158 0.00 0.00 Ve
HETATM10137 POL STP C 3 -14.938 19.720 -2.158 0.00 0.00 Ve
HETATM 37 APOL STP C 3 -16.143 18.564 1.253 0.00 0.00 Ve
HETATM 38 APOL STP C 3 -16.383 18.635 1.567 0.00 0.00 Ve
HETATM11792 POL STP C 3 -15.746 18.368 1.423 0.00 0.00 Ve
HETATM11785 POL STP C 3 -15.746 18.368 1.423 0.00 0.00 Ve
HETATM 40 APOL STP C 3 -16.973 19.315 -0.910 0.00 0.00 Ve
HETATM 2537 POL STP C 4 -28.307 27.590 -29.727 0.00 0.00 Ve
HETATM 2 APOL STP C 4 -28.269 27.601 -29.621 0.00 0.00 Ve
HETATM 2681 POL STP C 4 -28.107 27.529 -29.506 0.00 0.00 Ve
HETATM 2684 POL STP C 4 -28.294 27.470 -30.033 0.00 0.00 Ve
HETATM 3509 POL STP C 4 -27.250 28.049 -28.807 0.00 0.00 Ve
HETATM 3509 POL STP C 4 -28.000 27.503 -29.428 0.00 0.00 Ve
HETATM 3509 POL STP C 4 -28.018 27.439 -29.409 0.00 0.00 Ve
HETATM 3569 POL STP C 4 -27.635 28.346 -29.068 0.00 0.00 Ve
HETATM 3569 POL STP C 4 -27.250 28.435 -28.769 0.00 0.00 Ve
HETATM 3508 POL STP C 4 -27.250 28.049 -28.807 0.00 0.00 Ve
HETATM 3508 POL STP C 4 -28.000 27.503 -29.428 0.00 0.00 Ve
HETATM 3508 POL STP C 4 -28.018 27.439 -29.409 0.00 0.00 Ve
HETATM 3568 POL STP C 4 -27.635 28.346 -29.068 0.00 0.00 Ve
HETATM 3568 POL STP C 4 -27.250 28.435 -28.769 0.00 0.00 Ve
HETATM 10 APOL STP C 4 -28.959 27.580 -29.449 0.00 0.00 Ve
HETATM 11 APOL STP C 4 -28.475 27.514 -29.649 0.00 0.00 Ve
HETATM 12 APOL STP C 4 -28.428 27.536 -29.697 0.00 0.00 Ve
HETATM 13 APOL STP C 4 -28.694 27.358 -29.637 0.00 0.00 Ve
HETATM 3581 POL STP C 4 -28.700 27.267 -29.989 0.00 0.00 Ve
HETATM 4027 POL STP C 4 -27.239 28.607 -28.415 0.00 0.00 Ve
HETATM 4027 POL STP C 4 -26.580 28.896 -28.702 0.00 0.00 Ve
HETATM 3580 POL STP C 4 -28.700 27.267 -29.989 0.00 0.00 Ve
HETATM 4023 POL STP C 4 -27.239 28.607 -28.415 0.00 0.00 Ve
HETATM 4023 POL STP C 4 -26.580 28.896 -28.702 0.00 0.00 Ve
HETATM 17 APOL STP C 4 -30.180 25.741 -29.959 0.00 0.00 Ve
HETATM 4789 POL STP C 4 -31.004 25.389 -29.658 0.00 0.00 Ve
HETATM 4782 POL STP C 4 -31.004 25.389 -29.658 0.00 0.00 Ve
HETATM 19 APOL STP C 4 -30.175 25.906 -29.296 0.00 0.00 Ve
HETATM 20 APOL STP C 4 -30.265 25.576 -29.116 0.00 0.00 Ve
HETATM 21 APOL STP C 4 -31.406 24.951 -29.528 0.00 0.00 Ve
HETATM 22 APOL STP C 4 -31.248 24.967 -29.407 0.00 0.00 Ve
HETATM 23 APOL STP C 4 -30.371 25.674 -29.414 0.00 0.00 Ve
HETATM 24 APOL STP C 4 -30.361 25.485 -29.197 0.00 0.00 Ve
HETATM 4852 POL STP C 4 -24.927 29.674 -28.441 0.00 0.00 Ve
HETATM 4845 POL STP C 4 -24.927 29.674 -28.441 0.00 0.00 Ve
HETATM 26 APOL STP C 4 -25.034 29.607 -28.571 0.00 0.00 Ve
HETATM 8913 POL STP C 4 -25.067 29.986 -29.179 0.00 0.00 Ve
HETATM 8913 POL STP C 4 -25.076 29.675 -28.630 0.00 0.00 Ve
HETATM 8913 POL STP C 4 -26.028 29.077 -28.667 0.00 0.00 Ve
HETATM 8906 POL STP C 4 -25.067 29.986 -29.179 0.00 0.00 Ve
HETATM 8906 POL STP C 4 -25.076 29.675 -28.630 0.00 0.00 Ve
HETATM 8906 POL STP C 4 -26.028 29.077 -28.667 0.00 0.00 Ve
HETATM 30 APOL STP C 4 -25.238 29.302 -28.472 0.00 0.00 Ve
HETATM 8949 POL STP C 4 -25.631 29.728 -28.874 0.00 0.00 Ve
HETATM 8949 POL STP C 4 -25.513 29.744 -28.856 0.00 0.00 Ve
HETATM 8949 POL STP C 4 -25.305 29.790 -28.797 0.00 0.00 Ve
HETATM12957 POL STP C 4 -25.597 29.827 -28.984 0.00 0.00 Ve
HETATM12958 POL STP C 4 -25.043 30.057 -29.275 0.00 0.00 Ve
HETATM12958 POL STP C 4 -25.130 29.963 -29.128 0.00 0.00 Ve
HETATM12958 POL STP C 4 -25.445 29.796 -28.898 0.00 0.00 Ve
HETATM12958 POL STP C 4 -25.306 29.796 -28.807 0.00 0.00 Ve
HETATM 5035 POL STP C 5 -16.415 22.250 -7.417 0.00 0.00 Ve
HETATM 5035 POL STP C 5 -16.257 22.853 -6.437 0.00 0.00 Ve
HETATM 6906 POL STP C 5 -18.451 23.421 -4.751 0.00 0.00 Ve
HETATM 8246 POL STP C 5 -19.547 22.667 -4.876 0.00 0.00 Ve
HETATM 8942 POL STP C 4 -25.631 29.728 -28.874 0.00 0.00 Ve
HETATM 8942 POL STP C 4 -25.513 29.744 -28.856 0.00 0.00 Ve
HETATM 8942 POL STP C 4 -25.305 29.790 -28.797 0.00 0.00 Ve
HETATM12950 POL STP C 4 -25.597 29.827 -28.984 0.00 0.00 Ve
HETATM12951 POL STP C 4 -25.043 30.057 -29.275 0.00 0.00 Ve
HETATM12951 POL STP C 4 -25.130 29.963 -29.128 0.00 0.00 Ve
HETATM12951 POL STP C 4 -25.445 29.796 -28.898 0.00 0.00 Ve
HETATM12951 POL STP C 4 -25.306 29.796 -28.807 0.00 0.00 Ve
HETATM 5028 POL STP C 5 -16.415 22.250 -7.417 0.00 0.00 Ve
HETATM 5028 POL STP C 5 -16.257 22.853 -6.437 0.00 0.00 Ve
HETATM 6899 POL STP C 5 -18.451 23.421 -4.751 0.00 0.00 Ve
HETATM 8239 POL STP C 5 -19.547 22.667 -4.876 0.00 0.00 Ve
HETATM 5 APOL STP C 5 -18.420 23.438 -4.758 0.00 0.00 Ve
HETATM 6 APOL STP C 5 -16.968 24.407 -4.397 0.00 0.00 Ve
HETATM 7 APOL STP C 5 -15.268 22.619 -4.314 0.00 0.00 Ve
HETATM10150 POL STP C 5 -15.485 22.606 -4.481 0.00 0.00 Ve
HETATM10150 POL STP C 5 -17.552 23.825 -5.203 0.00 0.00 Ve
HETATM10151 POL STP C 5 -17.622 24.017 -5.129 0.00 0.00 Ve
HETATM10143 POL STP C 5 -15.485 22.606 -4.481 0.00 0.00 Ve
HETATM10143 POL STP C 5 -17.552 23.825 -5.203 0.00 0.00 Ve
HETATM10144 POL STP C 5 -17.622 24.017 -5.129 0.00 0.00 Ve
HETATM 11 APOL STP C 5 -17.689 24.000 -5.139 0.00 0.00 Ve
HETATM 12 APOL STP C 5 -17.427 24.291 -4.808 0.00 0.00 Ve
HETATM 13 APOL STP C 5 -17.667 24.257 -4.806 0.00 0.00 Ve
HETATM11028 POL STP C 5 -17.052 22.192 -8.013 0.00 0.00 Ve
HETATM11021 POL STP C 5 -17.052 22.192 -8.013 0.00 0.00 Ve
HETATM 15 APOL STP C 5 -16.096 21.861 -7.878 0.00 0.00 Ve
HETATM 16 APOL STP C 5 -16.415 22.246 -7.419 0.00 0.00 Ve
HETATM12895 POL STP C 5 -16.422 22.248 -7.420 0.00 0.00 Ve
HETATM12897 POL STP C 5 -17.027 22.170 -8.017 0.00 0.00 Ve
HETATM12888 POL STP C 5 -16.422 22.248 -7.420 0.00 0.00 Ve
HETATM12890 POL STP C 5 -17.027 22.170 -8.017 0.00 0.00 Ve
HETATM 19 APOL STP C 5 -17.045 22.219 -7.943 0.00 0.00 Ve
HETATM 20 APOL STP C 5 -17.049 22.196 -7.987 0.00 0.00 Ve
HETATM12901 POL STP C 5 -17.301 22.318 -7.506 0.00 0.00 Ve
HETATM12901 POL STP C 5 -17.662 22.188 -7.470 0.00 0.00 Ve
HETATM12910 POL STP C 5 -18.702 23.347 -5.040 0.00 0.00 Ve
HETATM12910 POL STP C 5 -19.427 22.863 -5.162 0.00 0.00 Ve
HETATM12912 POL STP C 5 -18.256 23.107 -6.483 0.00 0.00 Ve
HETATM12912 POL STP C 5 -19.244 22.520 -6.443 0.00 0.00 Ve
HETATM12912 POL STP C 5 -19.165 22.508 -6.614 0.00 0.00 Ve
HETATM12912 POL STP C 5 -19.235 22.476 -6.632 0.00 0.00 Ve
HETATM12912 POL STP C 5 -17.787 24.075 -5.225 0.00 0.00 Ve
HETATM12913 POL STP C 5 -17.768 23.858 -5.199 0.00 0.00 Ve
HETATM12913 POL STP C 5 -17.795 23.846 -5.186 0.00 0.00 Ve
HETATM12913 POL STP C 5 -17.766 23.874 -5.192 0.00 0.00 Ve
HETATM12894 POL STP C 5 -17.301 22.318 -7.506 0.00 0.00 Ve
HETATM12894 POL STP C 5 -17.662 22.188 -7.470 0.00 0.00 Ve
HETATM12903 POL STP C 5 -18.702 23.347 -5.040 0.00 0.00 Ve
HETATM12903 POL STP C 5 -19.427 22.863 -5.162 0.00 0.00 Ve
HETATM12905 POL STP C 5 -18.256 23.107 -6.483 0.00 0.00 Ve
HETATM12905 POL STP C 5 -19.244 22.520 -6.443 0.00 0.00 Ve
HETATM12905 POL STP C 5 -19.165 22.508 -6.614 0.00 0.00 Ve
HETATM12905 POL STP C 5 -19.235 22.476 -6.632 0.00 0.00 Ve
HETATM12905 POL STP C 5 -17.787 24.075 -5.225 0.00 0.00 Ve
HETATM12906 POL STP C 5 -17.768 23.858 -5.199 0.00 0.00 Ve
HETATM12906 POL STP C 5 -17.795 23.846 -5.186 0.00 0.00 Ve
HETATM12906 POL STP C 5 -17.766 23.874 -5.192 0.00 0.00 Ve
HETATM 2390 POL STP C 6 -19.636 27.250 7.096 0.00 0.00 Ve
HETATM 2 APOL STP C 6 -19.360 27.989 6.495 0.00 0.00 Ve
HETATM 3 APOL STP C 6 -22.515 32.938 1.266 0.00 0.00 Ve
@@ -2482,109 +2482,113 @@ HETATM 9 APOL STP C 6 -19.879 32.350 3.457 0.00 0.00 Ve
HETATM 10 APOL STP C 6 -22.815 31.600 0.788 0.00 0.00 Ve
HETATM 11 APOL STP C 6 -18.967 29.754 6.398 0.00 0.00 Ve
HETATM 12 APOL STP C 6 -19.259 31.546 5.003 0.00 0.00 Ve
HETATM 5603 POL STP C 6 -21.751 34.188 -0.172 0.00 0.00 Ve
HETATM 5603 POL STP C 6 -21.540 34.548 -0.196 0.00 0.00 Ve
HETATM 7661 POL STP C 6 -23.405 30.027 0.151 0.00 0.00 Ve
HETATM 1 APOL STP C 7 -9.554 21.958 -16.689 0.00 0.00 Ve
HETATM 2 APOL STP C 7 -10.566 21.674 -17.265 0.00 0.00 Ve
HETATM 3021 POL STP C 7 -8.087 18.886 -11.311 0.00 0.00 Ve
HETATM 3135 POL STP C 7 -9.321 20.097 -10.256 0.00 0.00 Ve
HETATM 5 APOL STP C 7 -7.824 15.855 -11.290 0.00 0.00 Ve
HETATM 3250 POL STP C 7 -8.182 16.793 -10.673 0.00 0.00 Ve
HETATM 7 APOL STP C 7 -8.158 16.709 -10.747 0.00 0.00 Ve
HETATM 3389 POL STP C 7 -6.940 20.560 -9.420 0.00 0.00 Ve
HETATM 9 APOL STP C 7 -8.601 18.821 -15.087 0.00 0.00 Ve
HETATM 10 APOL STP C 7 -8.922 19.268 -15.283 0.00 0.00 Ve
HETATM 11 APOL STP C 7 -10.606 21.699 -17.242 0.00 0.00 Ve
HETATM 12 APOL STP C 7 -10.794 20.836 -16.863 0.00 0.00 Ve
HETATM 4569 POL STP C 7 -6.733 19.630 -10.859 0.00 0.00 Ve
HETATM 4569 POL STP C 7 -6.920 20.518 -9.414 0.00 0.00 Ve
HETATM 5781 POL STP C 7 -7.567 18.562 -16.617 0.00 0.00 Ve
HETATM 16 APOL STP C 7 -9.635 21.575 -16.899 0.00 0.00 Ve
HETATM 17 APOL STP C 7 -9.428 20.443 -16.447 0.00 0.00 Ve
HETATM 5786 POL STP C 7 -10.537 21.625 -17.274 0.00 0.00 Ve
HETATM 5786 POL STP C 7 -10.561 21.094 -17.110 0.00 0.00 Ve
HETATM 20 APOL STP C 7 -7.343 21.997 -12.245 0.00 0.00 Ve
HETATM10992 POL STP C 7 -7.513 22.303 -11.310 0.00 0.00 Ve
HETATM10994 POL STP C 7 -6.879 21.422 -11.571 0.00 0.00 Ve
HETATM10994 POL STP C 7 -7.320 21.726 -10.998 0.00 0.00 Ve
HETATM10994 POL STP C 7 -7.013 21.615 -11.441 0.00 0.00 Ve
HETATM 25 APOL STP C 7 -8.030 19.805 -13.130 0.00 0.00 Ve
HETATM10994 POL STP C 7 -8.948 20.395 -10.305 0.00 0.00 Ve
HETATM10999 POL STP C 7 -8.784 23.381 -10.196 0.00 0.00 Ve
HETATM11007 POL STP C 7 -8.733 19.871 -10.760 0.00 0.00 Ve
HETATM 29 APOL STP C 7 -9.236 20.146 -10.329 0.00 0.00 Ve
HETATM 30 APOL STP C 7 -9.370 20.197 -10.325 0.00 0.00 Ve
HETATM 2572 POL STP C 8 -7.517 33.123 -22.076 0.00 0.00 Ve
HETATM 2 APOL STP C 8 -6.586 35.738 -19.151 0.00 0.00 Ve
HETATM 3089 POL STP C 8 -10.481 32.303 -23.954 0.00 0.00 Ve
HETATM 3090 POL STP C 8 -7.759 33.361 -22.171 0.00 0.00 Ve
HETATM 3091 POL STP C 8 -7.833 33.330 -21.969 0.00 0.00 Ve
HETATM 6 APOL STP C 8 -7.573 34.583 -20.627 0.00 0.00 Ve
HETATM 3092 POL STP C 8 -8.667 32.995 -21.143 0.00 0.00 Ve
HETATM 3092 POL STP C 8 -8.417 33.094 -21.164 0.00 0.00 Ve
HETATM 9 APOL STP C 8 -8.467 33.112 -21.038 0.00 0.00 Ve
HETATM 3575 POL STP C 8 -12.440 32.456 -25.488 0.00 0.00 Ve
HETATM 4362 POL STP C 8 -12.513 32.530 -25.492 0.00 0.00 Ve
HETATM 4366 POL STP C 8 -12.453 32.516 -25.461 0.00 0.00 Ve
HETATM 13 APOL STP C 8 -9.477 32.532 -21.105 0.00 0.00 Ve
HETATM 4512 POL STP C 8 -10.601 32.251 -23.430 0.00 0.00 Ve
HETATM 15 APOL STP C 8 -11.128 32.337 -23.841 0.00 0.00 Ve
HETATM 4512 POL STP C 8 -9.780 32.562 -21.737 0.00 0.00 Ve
HETATM 17 APOL STP C 8 -9.902 32.592 -21.807 0.00 0.00 Ve
HETATM 18 APOL STP C 8 -6.857 33.582 -17.655 0.00 0.00 Ve
HETATM 19 APOL STP C 8 -6.956 33.553 -17.619 0.00 0.00 Ve
HETATM 20 APOL STP C 8 -6.613 36.547 -19.419 0.00 0.00 Ve
HETATM 21 APOL STP C 8 -6.961 35.749 -19.260 0.00 0.00 Ve
HETATM 22 APOL STP C 8 -6.759 35.756 -19.188 0.00 0.00 Ve
HETATM 23 APOL STP C 8 -6.796 35.455 -19.018 0.00 0.00 Ve
HETATM 24 APOL STP C 8 -6.962 33.619 -17.722 0.00 0.00 Ve
HETATM 25 APOL STP C 8 -9.486 36.136 -17.476 0.00 0.00 Ve
HETATM 26 APOL STP C 8 -9.533 36.034 -17.444 0.00 0.00 Ve
HETATM 27 APOL STP C 8 -11.029 33.172 -19.452 0.00 0.00 Ve
HETATM 6211 POL STP C 8 -10.041 36.665 -17.376 0.00 0.00 Ve
HETATM 29 APOL STP C 8 -9.403 32.591 -20.288 0.00 0.00 Ve
HETATM 30 APOL STP C 8 -8.587 33.063 -20.085 0.00 0.00 Ve
HETATM 31 APOL STP C 8 -9.379 35.909 -16.720 0.00 0.00 Ve
HETATM 32 APOL STP C 8 -9.634 35.543 -17.414 0.00 0.00 Ve
HETATM 7485 POL STP C 8 -9.752 35.304 -17.388 0.00 0.00 Ve
HETATM 34 APOL STP C 8 -9.580 35.436 -17.483 0.00 0.00 Ve
HETATM 35 APOL STP C 8 -6.991 33.515 -17.577 0.00 0.00 Ve
HETATM 8670 POL STP C 8 -12.533 32.800 -23.322 0.00 0.00 Ve
HETATM 37 APOL STP C 8 -12.280 33.109 -22.471 0.00 0.00 Ve
HETATM 38 APOL STP C 8 -12.172 33.288 -21.783 0.00 0.00 Ve
HETATM 39 APOL STP C 8 -12.350 33.603 -21.786 0.00 0.00 Ve
HETATM 40 APOL STP C 8 -12.186 33.326 -21.447 0.00 0.00 Ve
HETATM 8671 POL STP C 8 -12.986 32.460 -23.360 0.00 0.00 Ve
HETATM10450 POL STP C 8 -9.964 34.799 -16.955 0.00 0.00 Ve
HETATM 43 APOL STP C 8 -9.879 34.677 -17.456 0.00 0.00 Ve
HETATM 44 APOL STP C 8 -10.246 34.326 -17.620 0.00 0.00 Ve
HETATM 45 APOL STP C 8 -10.246 34.410 -17.561 0.00 0.00 Ve
HETATM 46 APOL STP C 8 -9.757 34.527 -17.588 0.00 0.00 Ve
HETATM 47 APOL STP C 8 -7.222 33.501 -17.301 0.00 0.00 Ve
HETATM 48 APOL STP C 8 -9.708 34.467 -17.625 0.00 0.00 Ve
HETATM 49 APOL STP C 8 -8.940 34.403 -18.030 0.00 0.00 Ve
HETATM 50 APOL STP C 8 -7.215 33.499 -17.304 0.00 0.00 Ve
HETATM 51 APOL STP C 8 -8.005 34.184 -18.698 0.00 0.00 Ve
HETATM 52 APOL STP C 8 -8.443 33.372 -19.529 0.00 0.00 Ve
HETATM 53 APOL STP C 8 -9.554 32.673 -19.935 0.00 0.00 Ve
HETATM11297 POL STP C 8 -9.738 32.010 -19.669 0.00 0.00 Ve
HETATM 55 APOL STP C 8 -7.043 33.496 -17.572 0.00 0.00 Ve
HETATM 56 APOL STP C 8 -6.938 33.259 -17.401 0.00 0.00 Ve
HETATM 57 APOL STP C 8 -10.188 32.925 -19.352 0.00 0.00 Ve
HETATM 58 APOL STP C 8 -10.288 32.476 -19.196 0.00 0.00 Ve
HETATM 59 APOL STP C 8 -10.093 34.003 -18.044 0.00 0.00 Ve
HETATM 60 APOL STP C 8 -9.816 34.402 -17.661 0.00 0.00 Ve
HETATM 61 APOL STP C 8 -10.078 34.221 -17.730 0.00 0.00 Ve
HETATM11297 POL STP C 8 -7.806 33.204 -18.950 0.00 0.00 Ve
HETATM11297 POL STP C 8 -7.577 32.853 -18.566 0.00 0.00 Ve
HETATM 64 APOL STP C 8 -7.541 33.699 -18.446 0.00 0.00 Ve
HETATM 65 APOL STP C 8 -7.650 33.968 -18.433 0.00 0.00 Ve
HETATM 66 APOL STP C 8 -7.296 33.713 -18.008 0.00 0.00 Ve
HETATM13131 POL STP C 8 -13.503 32.117 -23.092 0.00 0.00 Ve
HETATM13172 POL STP C 8 -12.279 33.335 -20.906 0.00 0.00 Ve
HETATM 69 APOL STP C 8 -11.377 33.216 -19.473 0.00 0.00 Ve
HETATM 70 APOL STP C 8 -11.258 33.815 -18.590 0.00 0.00 Ve
HETATM 5596 POL STP C 6 -21.751 34.188 -0.172 0.00 0.00 Ve
HETATM 5596 POL STP C 6 -21.540 34.548 -0.196 0.00 0.00 Ve
HETATM 7654 POL STP C 6 -23.405 30.027 0.151 0.00 0.00 Ve
HETATM 2572 POL STP C 7 -7.517 33.123 -22.076 0.00 0.00 Ve
HETATM 2 APOL STP C 7 -6.586 35.738 -19.151 0.00 0.00 Ve
HETATM 3089 POL STP C 7 -10.481 32.303 -23.954 0.00 0.00 Ve
HETATM 3090 POL STP C 7 -7.759 33.361 -22.171 0.00 0.00 Ve
HETATM 3091 POL STP C 7 -7.833 33.330 -21.969 0.00 0.00 Ve
HETATM 6 APOL STP C 7 -7.573 34.583 -20.627 0.00 0.00 Ve
HETATM 3092 POL STP C 7 -8.667 32.995 -21.143 0.00 0.00 Ve
HETATM 3092 POL STP C 7 -8.417 33.094 -21.164 0.00 0.00 Ve
HETATM 9 APOL STP C 7 -8.467 33.112 -21.038 0.00 0.00 Ve
HETATM 10 APOL STP C 7 -11.370 32.441 -24.263 0.00 0.00 Ve
HETATM 3574 POL STP C 7 -12.440 32.456 -25.488 0.00 0.00 Ve
HETATM 4358 POL STP C 7 -12.513 32.530 -25.492 0.00 0.00 Ve
HETATM 4362 POL STP C 7 -12.453 32.516 -25.461 0.00 0.00 Ve
HETATM 14 APOL STP C 7 -9.477 32.532 -21.105 0.00 0.00 Ve
HETATM 4508 POL STP C 7 -10.601 32.251 -23.430 0.00 0.00 Ve
HETATM 16 APOL STP C 7 -11.128 32.337 -23.841 0.00 0.00 Ve
HETATM 4508 POL STP C 7 -9.780 32.562 -21.737 0.00 0.00 Ve
HETATM 18 APOL STP C 7 -9.902 32.592 -21.807 0.00 0.00 Ve
HETATM 19 APOL STP C 7 -11.480 32.366 -24.093 0.00 0.00 Ve
HETATM 20 APOL STP C 7 -11.890 32.323 -24.299 0.00 0.00 Ve
HETATM 21 APOL STP C 7 -11.880 32.333 -24.297 0.00 0.00 Ve
HETATM 22 APOL STP C 7 -6.857 33.582 -17.655 0.00 0.00 Ve
HETATM 23 APOL STP C 7 -6.956 33.553 -17.619 0.00 0.00 Ve
HETATM 24 APOL STP C 7 -6.613 36.547 -19.419 0.00 0.00 Ve
HETATM 25 APOL STP C 7 -6.961 35.749 -19.260 0.00 0.00 Ve
HETATM 26 APOL STP C 7 -6.759 35.756 -19.188 0.00 0.00 Ve
HETATM 27 APOL STP C 7 -6.796 35.455 -19.018 0.00 0.00 Ve
HETATM 28 APOL STP C 7 -6.962 33.619 -17.722 0.00 0.00 Ve
HETATM 29 APOL STP C 7 -9.486 36.136 -17.476 0.00 0.00 Ve
HETATM 30 APOL STP C 7 -9.533 36.034 -17.444 0.00 0.00 Ve
HETATM 31 APOL STP C 7 -11.029 33.172 -19.452 0.00 0.00 Ve
HETATM 6204 POL STP C 7 -10.041 36.665 -17.376 0.00 0.00 Ve
HETATM 33 APOL STP C 7 -9.403 32.591 -20.288 0.00 0.00 Ve
HETATM 34 APOL STP C 7 -8.587 33.063 -20.085 0.00 0.00 Ve
HETATM 35 APOL STP C 7 -9.379 35.909 -16.720 0.00 0.00 Ve
HETATM 36 APOL STP C 7 -9.634 35.543 -17.414 0.00 0.00 Ve
HETATM 7478 POL STP C 7 -9.752 35.304 -17.388 0.00 0.00 Ve
HETATM 38 APOL STP C 7 -9.580 35.436 -17.483 0.00 0.00 Ve
HETATM 39 APOL STP C 7 -6.991 33.515 -17.577 0.00 0.00 Ve
HETATM 8663 POL STP C 7 -12.533 32.800 -23.322 0.00 0.00 Ve
HETATM 41 APOL STP C 7 -12.280 33.109 -22.471 0.00 0.00 Ve
HETATM 42 APOL STP C 7 -12.172 33.288 -21.783 0.00 0.00 Ve
HETATM 43 APOL STP C 7 -12.350 33.603 -21.786 0.00 0.00 Ve
HETATM 44 APOL STP C 7 -12.186 33.326 -21.447 0.00 0.00 Ve
HETATM 8664 POL STP C 7 -12.986 32.460 -23.360 0.00 0.00 Ve
HETATM10443 POL STP C 7 -9.964 34.799 -16.955 0.00 0.00 Ve
HETATM 47 APOL STP C 7 -9.879 34.677 -17.456 0.00 0.00 Ve
HETATM 48 APOL STP C 7 -10.246 34.326 -17.620 0.00 0.00 Ve
HETATM 49 APOL STP C 7 -10.246 34.410 -17.561 0.00 0.00 Ve
HETATM 50 APOL STP C 7 -9.757 34.527 -17.588 0.00 0.00 Ve
HETATM 51 APOL STP C 7 -7.222 33.501 -17.301 0.00 0.00 Ve
HETATM 52 APOL STP C 7 -9.708 34.467 -17.625 0.00 0.00 Ve
HETATM 53 APOL STP C 7 -8.940 34.403 -18.030 0.00 0.00 Ve
HETATM 54 APOL STP C 7 -7.215 33.499 -17.304 0.00 0.00 Ve
HETATM 55 APOL STP C 7 -8.005 34.184 -18.698 0.00 0.00 Ve
HETATM 56 APOL STP C 7 -8.443 33.372 -19.529 0.00 0.00 Ve
HETATM 57 APOL STP C 7 -9.554 32.673 -19.935 0.00 0.00 Ve
HETATM11290 POL STP C 7 -9.738 32.010 -19.669 0.00 0.00 Ve
HETATM 59 APOL STP C 7 -7.043 33.496 -17.572 0.00 0.00 Ve
HETATM 60 APOL STP C 7 -6.938 33.259 -17.401 0.00 0.00 Ve
HETATM 61 APOL STP C 7 -10.188 32.925 -19.352 0.00 0.00 Ve
HETATM 62 APOL STP C 7 -10.288 32.476 -19.196 0.00 0.00 Ve
HETATM 63 APOL STP C 7 -10.093 34.003 -18.044 0.00 0.00 Ve
HETATM 64 APOL STP C 7 -9.816 34.402 -17.661 0.00 0.00 Ve
HETATM 65 APOL STP C 7 -10.078 34.221 -17.730 0.00 0.00 Ve
HETATM11290 POL STP C 7 -7.806 33.204 -18.950 0.00 0.00 Ve
HETATM11290 POL STP C 7 -7.577 32.853 -18.566 0.00 0.00 Ve
HETATM 68 APOL STP C 7 -7.541 33.699 -18.446 0.00 0.00 Ve
HETATM 69 APOL STP C 7 -7.650 33.968 -18.433 0.00 0.00 Ve
HETATM 70 APOL STP C 7 -7.296 33.713 -18.008 0.00 0.00 Ve
HETATM13124 POL STP C 7 -13.503 32.117 -23.092 0.00 0.00 Ve
HETATM13165 POL STP C 7 -12.279 33.335 -20.906 0.00 0.00 Ve
HETATM 73 APOL STP C 7 -11.377 33.216 -19.473 0.00 0.00 Ve
HETATM 74 APOL STP C 7 -11.258 33.815 -18.590 0.00 0.00 Ve
HETATM 1 APOL STP C 8 -9.554 21.958 -16.689 0.00 0.00 Ve
HETATM 2 APOL STP C 8 -10.566 21.674 -17.265 0.00 0.00 Ve
HETATM 3021 POL STP C 8 -8.087 18.886 -11.311 0.00 0.00 Ve
HETATM 3134 POL STP C 8 -9.321 20.097 -10.256 0.00 0.00 Ve
HETATM 5 APOL STP C 8 -7.824 15.855 -11.290 0.00 0.00 Ve
HETATM 3249 POL STP C 8 -8.182 16.793 -10.673 0.00 0.00 Ve
HETATM 7 APOL STP C 8 -8.158 16.709 -10.747 0.00 0.00 Ve
HETATM 3388 POL STP C 8 -6.940 20.560 -9.420 0.00 0.00 Ve
HETATM 9 APOL STP C 8 -8.601 18.821 -15.087 0.00 0.00 Ve
HETATM 10 APOL STP C 8 -8.922 19.268 -15.283 0.00 0.00 Ve
HETATM 11 APOL STP C 8 -10.606 21.699 -17.242 0.00 0.00 Ve
HETATM 12 APOL STP C 8 -10.794 20.836 -16.863 0.00 0.00 Ve
HETATM 4562 POL STP C 8 -6.733 19.630 -10.859 0.00 0.00 Ve
HETATM 4562 POL STP C 8 -6.920 20.518 -9.414 0.00 0.00 Ve
HETATM 5774 POL STP C 8 -7.567 18.562 -16.617 0.00 0.00 Ve
HETATM 16 APOL STP C 8 -9.635 21.575 -16.899 0.00 0.00 Ve
HETATM 17 APOL STP C 8 -9.428 20.443 -16.447 0.00 0.00 Ve
HETATM 5779 POL STP C 8 -10.537 21.625 -17.274 0.00 0.00 Ve
HETATM 5779 POL STP C 8 -10.561 21.094 -17.110 0.00 0.00 Ve
HETATM 20 APOL STP C 8 -7.343 21.997 -12.245 0.00 0.00 Ve
HETATM10985 POL STP C 8 -7.513 22.303 -11.310 0.00 0.00 Ve
HETATM10987 POL STP C 8 -6.879 21.422 -11.571 0.00 0.00 Ve
HETATM10987 POL STP C 8 -7.320 21.726 -10.998 0.00 0.00 Ve
HETATM10987 POL STP C 8 -7.013 21.615 -11.441 0.00 0.00 Ve
HETATM 25 APOL STP C 8 -8.030 19.805 -13.130 0.00 0.00 Ve
HETATM10987 POL STP C 8 -8.948 20.395 -10.305 0.00 0.00 Ve
HETATM10992 POL STP C 8 -8.784 23.381 -10.196 0.00 0.00 Ve
HETATM11000 POL STP C 8 -8.733 19.871 -10.760 0.00 0.00 Ve
HETATM 29 APOL STP C 8 -9.236 20.146 -10.329 0.00 0.00 Ve
HETATM 30 APOL STP C 8 -9.370 20.197 -10.325 0.00 0.00 Ve
HETATM 1 APOL STP C 9 -23.382 39.482 -18.787 0.00 0.00 Ve
HETATM 2 APOL STP C 9 -26.574 38.464 -15.136 0.00 0.00 Ve
HETATM 3 APOL STP C 9 -26.317 39.538 -15.258 0.00 0.00 Ve
@@ -2598,8 +2602,8 @@ HETATM 10 APOL STP C 9 -26.245 38.617 -15.205 0.00 0.00 Ve
HETATM 11 APOL STP C 9 -26.243 38.613 -15.203 0.00 0.00 Ve
HETATM 12 APOL STP C 9 -21.273 40.116 -18.104 0.00 0.00 Ve
HETATM 13 APOL STP C 9 -19.963 41.073 -18.351 0.00 0.00 Ve
HETATM13803 POL STP C 9 -19.231 41.267 -18.145 0.00 0.00 Ve
HETATM14250 POL STP C 9 -25.893 38.180 -15.279 0.00 0.00 Ve
HETATM13796 POL STP C 9 -19.231 41.267 -18.145 0.00 0.00 Ve
HETATM14243 POL STP C 9 -25.893 38.180 -15.279 0.00 0.00 Ve
HETATM 16 APOL STP C 9 -23.004 38.801 -18.789 0.00 0.00 Ve
HETATM 17 APOL STP C 9 -23.683 39.240 -18.513 0.00 0.00 Ve
HETATM 18 APOL STP C 9 -24.069 39.080 -18.202 0.00 0.00 Ve
@@ -2609,36 +2613,36 @@ HETATM 21 APOL STP C 9 -25.065 38.324 -16.973 0.00 0.00 Ve
HETATM 22 APOL STP C 9 -23.415 39.178 -18.801 0.00 0.00 Ve
HETATM 23 APOL STP C 9 -23.458 38.846 -18.900 0.00 0.00 Ve
HETATM 24 APOL STP C 9 -21.285 39.866 -18.092 0.00 0.00 Ve
HETATM 3395 POL STP C 10 -2.587 25.152 -5.414 0.00 0.00 Ve
HETATM 3395 POL STP C 10 -2.397 25.303 -5.245 0.00 0.00 Ve
HETATM 3706 POL STP C 10 -3.640 28.614 -2.507 0.00 0.00 Ve
HETATM 3707 POL STP C 10 -3.658 28.476 -2.701 0.00 0.00 Ve
HETATM 3711 POL STP C 10 -4.250 26.127 -4.525 0.00 0.00 Ve
HETATM 3711 POL STP C 10 -4.651 25.988 -4.696 0.00 0.00 Ve
HETATM 3394 POL STP C 10 -2.587 25.152 -5.414 0.00 0.00 Ve
HETATM 3394 POL STP C 10 -2.397 25.303 -5.245 0.00 0.00 Ve
HETATM 3705 POL STP C 10 -3.640 28.614 -2.507 0.00 0.00 Ve
HETATM 3706 POL STP C 10 -3.658 28.476 -2.701 0.00 0.00 Ve
HETATM 3710 POL STP C 10 -4.250 26.127 -4.525 0.00 0.00 Ve
HETATM 3710 POL STP C 10 -4.651 25.988 -4.696 0.00 0.00 Ve
HETATM 7 APOL STP C 10 -7.974 28.645 -3.578 0.00 0.00 Ve
HETATM 8 APOL STP C 10 -8.323 29.165 -2.133 0.00 0.00 Ve
HETATM 9 APOL STP C 10 -8.184 29.292 -2.256 0.00 0.00 Ve
HETATM 5747 POL STP C 10 -3.239 27.522 -3.891 0.00 0.00 Ve
HETATM 5747 POL STP C 10 -3.907 27.128 -4.209 0.00 0.00 Ve
HETATM 5747 POL STP C 10 -3.806 27.560 -3.834 0.00 0.00 Ve
HETATM 5747 POL STP C 10 -4.893 27.627 -4.469 0.00 0.00 Ve
HETATM 5740 POL STP C 10 -3.239 27.522 -3.891 0.00 0.00 Ve
HETATM 5740 POL STP C 10 -3.907 27.128 -4.209 0.00 0.00 Ve
HETATM 5740 POL STP C 10 -3.806 27.560 -3.834 0.00 0.00 Ve
HETATM 5740 POL STP C 10 -4.893 27.627 -4.469 0.00 0.00 Ve
HETATM 14 APOL STP C 10 -5.139 27.800 -4.734 0.00 0.00 Ve
HETATM 5747 POL STP C 10 -5.273 28.169 -4.317 0.00 0.00 Ve
HETATM 5754 POL STP C 10 -5.823 28.619 -4.131 0.00 0.00 Ve
HETATM 5754 POL STP C 10 -5.652 28.682 -4.047 0.00 0.00 Ve
HETATM 5754 POL STP C 10 -5.432 28.334 -4.260 0.00 0.00 Ve
HETATM 5754 POL STP C 10 -5.341 28.225 -4.374 0.00 0.00 Ve
HETATM 5754 POL STP C 10 -5.339 28.167 -4.487 0.00 0.00 Ve
HETATM10364 POL STP C 10 -8.241 29.256 -2.047 0.00 0.00 Ve
HETATM10364 POL STP C 10 -8.100 29.396 -2.072 0.00 0.00 Ve
HETATM10364 POL STP C 10 -7.723 29.276 -1.312 0.00 0.00 Ve
HETATM 4754 POL STP C 11 -32.773 34.115 -20.780 0.00 0.00 Ve
HETATM 4754 POL STP C 11 -33.387 34.403 -21.034 0.00 0.00 Ve
HETATM 4754 POL STP C 11 -33.575 34.037 -20.892 0.00 0.00 Ve
HETATM 5887 POL STP C 11 -33.742 33.608 -20.716 0.00 0.00 Ve
HETATM 5887 POL STP C 11 -33.171 33.527 -20.570 0.00 0.00 Ve
HETATM 5888 POL STP C 11 -33.969 33.116 -20.738 0.00 0.00 Ve
HETATM 7542 POL STP C 11 -31.494 35.309 -18.088 0.00 0.00 Ve
HETATM 5740 POL STP C 10 -5.273 28.169 -4.317 0.00 0.00 Ve
HETATM 5747 POL STP C 10 -5.823 28.619 -4.131 0.00 0.00 Ve
HETATM 5747 POL STP C 10 -5.652 28.682 -4.047 0.00 0.00 Ve
HETATM 5747 POL STP C 10 -5.432 28.334 -4.260 0.00 0.00 Ve
HETATM 5747 POL STP C 10 -5.341 28.225 -4.374 0.00 0.00 Ve
HETATM 5747 POL STP C 10 -5.339 28.167 -4.487 0.00 0.00 Ve
HETATM10357 POL STP C 10 -8.241 29.256 -2.047 0.00 0.00 Ve
HETATM10357 POL STP C 10 -8.100 29.396 -2.072 0.00 0.00 Ve
HETATM10357 POL STP C 10 -7.723 29.276 -1.312 0.00 0.00 Ve
HETATM 4747 POL STP C 11 -32.773 34.115 -20.780 0.00 0.00 Ve
HETATM 4747 POL STP C 11 -33.387 34.403 -21.034 0.00 0.00 Ve
HETATM 4747 POL STP C 11 -33.575 34.037 -20.892 0.00 0.00 Ve
HETATM 5880 POL STP C 11 -33.742 33.608 -20.716 0.00 0.00 Ve
HETATM 5880 POL STP C 11 -33.171 33.527 -20.570 0.00 0.00 Ve
HETATM 5881 POL STP C 11 -33.969 33.116 -20.738 0.00 0.00 Ve
HETATM 7535 POL STP C 11 -31.494 35.309 -18.088 0.00 0.00 Ve
HETATM 8 APOL STP C 11 -30.455 35.834 -21.320 0.00 0.00 Ve
HETATM 9 APOL STP C 11 -30.112 35.935 -21.542 0.00 0.00 Ve
HETATM 10 APOL STP C 11 -30.022 37.478 -21.779 0.00 0.00 Ve
@@ -2653,11 +2657,11 @@ HETATM 18 APOL STP C 11 -31.769 35.040 -19.746 0.00 0.00 Ve
HETATM 19 APOL STP C 11 -31.657 34.971 -20.943 0.00 0.00 Ve
HETATM 20 APOL STP C 11 -31.661 34.968 -20.944 0.00 0.00 Ve
HETATM 21 APOL STP C 11 -31.653 34.961 -20.949 0.00 0.00 Ve
HETATM13197 POL STP C 11 -29.766 34.779 -16.715 0.00 0.00 Ve
HETATM13197 POL STP C 11 -29.606 34.509 -16.707 0.00 0.00 Ve
HETATM14018 POL STP C 11 -29.480 34.265 -16.806 0.00 0.00 Ve
HETATM13190 POL STP C 11 -29.766 34.779 -16.715 0.00 0.00 Ve
HETATM13190 POL STP C 11 -29.606 34.509 -16.707 0.00 0.00 Ve
HETATM14011 POL STP C 11 -29.480 34.265 -16.806 0.00 0.00 Ve
HETATM 25 APOL STP C 11 -29.857 34.390 -17.669 0.00 0.00 Ve
HETATM14022 POL STP C 11 -29.690 34.487 -17.223 0.00 0.00 Ve
HETATM14015 POL STP C 11 -29.690 34.487 -17.223 0.00 0.00 Ve
HETATM 1 APOL STP C 12 -15.442 37.911 -2.407 0.00 0.00 Ve
HETATM 2475 POL STP C 12 -15.006 39.456 -1.304 0.00 0.00 Ve
HETATM 2475 POL STP C 12 -15.006 37.961 -2.689 0.00 0.00 Ve
@@ -2668,49 +2672,49 @@ HETATM 7 APOL STP C 12 -15.566 38.698 -1.585 0.00 0.00 Ve
HETATM 8 APOL STP C 12 -17.500 37.979 -1.045 0.00 0.00 Ve
HETATM 9 APOL STP C 12 -16.719 37.506 -2.135 0.00 0.00 Ve
HETATM 10 APOL STP C 12 -16.037 37.786 -2.295 0.00 0.00 Ve
HETATM 3992 POL STP C 12 -18.894 35.204 -0.942 0.00 0.00 Ve
HETATM 3988 POL STP C 12 -18.894 35.204 -0.942 0.00 0.00 Ve
HETATM 12 APOL STP C 12 -18.513 35.235 -1.351 0.00 0.00 Ve
HETATM 5464 POL STP C 12 -18.622 35.273 -1.317 0.00 0.00 Ve
HETATM 5457 POL STP C 12 -18.622 35.273 -1.317 0.00 0.00 Ve
HETATM 14 APOL STP C 12 -18.151 36.484 -1.695 0.00 0.00 Ve
HETATM 15 APOL STP C 12 -18.210 36.452 -1.668 0.00 0.00 Ve
HETATM 5603 POL STP C 12 -18.908 35.181 -0.961 0.00 0.00 Ve
HETATM 5603 POL STP C 12 -18.721 35.095 -1.468 0.00 0.00 Ve
HETATM10017 POL STP C 12 -14.969 37.796 -3.529 0.00 0.00 Ve
HETATM10017 POL STP C 12 -14.710 37.625 -3.485 0.00 0.00 Ve
HETATM 5596 POL STP C 12 -18.908 35.181 -0.961 0.00 0.00 Ve
HETATM 5596 POL STP C 12 -18.721 35.095 -1.468 0.00 0.00 Ve
HETATM10010 POL STP C 12 -14.969 37.796 -3.529 0.00 0.00 Ve
HETATM10010 POL STP C 12 -14.710 37.625 -3.485 0.00 0.00 Ve
HETATM 2560 POL STP C 13 -22.285 0.217 -27.442 0.00 0.00 Ve
HETATM 3967 POL STP C 13 -23.297 1.032 -25.755 0.00 0.00 Ve
HETATM 3963 POL STP C 13 -23.297 1.032 -25.755 0.00 0.00 Ve
HETATM 3 APOL STP C 13 -23.243 1.324 -25.669 0.00 0.00 Ve
HETATM 5456 POL STP C 13 -25.309 0.428 -20.984 0.00 0.00 Ve
HETATM 5449 POL STP C 13 -25.309 0.428 -20.984 0.00 0.00 Ve
HETATM 5 APOL STP C 13 -23.617 2.000 -25.055 0.00 0.00 Ve
HETATM 6 APOL STP C 13 -23.732 2.401 -24.671 0.00 0.00 Ve
HETATM 7424 POL STP C 13 -23.725 2.627 -24.642 0.00 0.00 Ve
HETATM 7424 POL STP C 13 -24.177 1.988 -24.593 0.00 0.00 Ve
HETATM 7424 POL STP C 13 -24.219 1.996 -24.578 0.00 0.00 Ve
HETATM 7424 POL STP C 13 -24.649 1.498 -24.419 0.00 0.00 Ve
HETATM 7424 POL STP C 13 -25.515 1.414 -24.123 0.00 0.00 Ve
HETATM 7424 POL STP C 13 -24.519 0.563 -22.665 0.00 0.00 Ve
HETATM 7426 POL STP C 13 -25.310 0.428 -20.985 0.00 0.00 Ve
HETATM 7436 POL STP C 13 -26.236 1.174 -20.562 0.00 0.00 Ve
HETATM 7436 POL STP C 13 -26.162 0.678 -20.824 0.00 0.00 Ve
HETATM 7436 POL STP C 13 -25.312 0.428 -20.985 0.00 0.00 Ve
HETATM 7436 POL STP C 13 -26.628 0.575 -21.367 0.00 0.00 Ve
HETATM 7918 POL STP C 14 -24.689 16.794 -27.761 0.00 0.00 Ve
HETATM 7918 POL STP C 14 -24.711 16.745 -28.071 0.00 0.00 Ve
HETATM 7936 POL STP C 14 -26.158 16.819 -25.952 0.00 0.00 Ve
HETATM 7936 POL STP C 14 -26.165 16.850 -25.925 0.00 0.00 Ve
HETATM 7936 POL STP C 14 -26.034 16.920 -26.562 0.00 0.00 Ve
HETATM 7939 POL STP C 14 -27.340 15.573 -29.435 0.00 0.00 Ve
HETATM 7417 POL STP C 13 -23.725 2.627 -24.642 0.00 0.00 Ve
HETATM 7417 POL STP C 13 -24.177 1.988 -24.593 0.00 0.00 Ve
HETATM 7417 POL STP C 13 -24.219 1.996 -24.578 0.00 0.00 Ve
HETATM 7417 POL STP C 13 -24.649 1.498 -24.419 0.00 0.00 Ve
HETATM 7417 POL STP C 13 -25.515 1.414 -24.123 0.00 0.00 Ve
HETATM 7417 POL STP C 13 -24.519 0.563 -22.665 0.00 0.00 Ve
HETATM 7419 POL STP C 13 -25.310 0.428 -20.985 0.00 0.00 Ve
HETATM 7429 POL STP C 13 -26.236 1.174 -20.562 0.00 0.00 Ve
HETATM 7429 POL STP C 13 -26.162 0.678 -20.824 0.00 0.00 Ve
HETATM 7429 POL STP C 13 -25.312 0.428 -20.985 0.00 0.00 Ve
HETATM 7429 POL STP C 13 -26.628 0.575 -21.367 0.00 0.00 Ve
HETATM 7911 POL STP C 14 -24.689 16.794 -27.761 0.00 0.00 Ve
HETATM 7911 POL STP C 14 -24.711 16.745 -28.071 0.00 0.00 Ve
HETATM 7929 POL STP C 14 -26.158 16.819 -25.952 0.00 0.00 Ve
HETATM 7929 POL STP C 14 -26.165 16.850 -25.925 0.00 0.00 Ve
HETATM 7929 POL STP C 14 -26.034 16.920 -26.562 0.00 0.00 Ve
HETATM 7932 POL STP C 14 -27.340 15.573 -29.435 0.00 0.00 Ve
HETATM 7 APOL STP C 14 -26.415 16.489 -28.570 0.00 0.00 Ve
HETATM 7939 POL STP C 14 -26.269 16.636 -28.345 0.00 0.00 Ve
HETATM 7932 POL STP C 14 -26.269 16.636 -28.345 0.00 0.00 Ve
HETATM 9 APOL STP C 14 -29.254 18.349 -30.528 0.00 0.00 Ve
HETATM 10 APOL STP C 14 -30.103 18.989 -29.937 0.00 0.00 Ve
HETATM11106 POL STP C 14 -24.355 13.445 -31.028 0.00 0.00 Ve
HETATM11106 POL STP C 14 -24.398 14.737 -29.458 0.00 0.00 Ve
HETATM11106 POL STP C 14 -26.992 15.466 -29.559 0.00 0.00 Ve
HETATM11106 POL STP C 14 -25.549 14.672 -29.740 0.00 0.00 Ve
HETATM11109 POL STP C 14 -25.753 16.306 -28.785 0.00 0.00 Ve
HETATM11115 POL STP C 14 -24.470 16.514 -28.388 0.00 0.00 Ve
HETATM11115 POL STP C 14 -23.705 15.947 -28.573 0.00 0.00 Ve
HETATM11099 POL STP C 14 -24.355 13.445 -31.028 0.00 0.00 Ve
HETATM11099 POL STP C 14 -24.398 14.737 -29.458 0.00 0.00 Ve
HETATM11099 POL STP C 14 -26.992 15.466 -29.559 0.00 0.00 Ve
HETATM11099 POL STP C 14 -25.549 14.672 -29.740 0.00 0.00 Ve
HETATM11102 POL STP C 14 -25.753 16.306 -28.785 0.00 0.00 Ve
HETATM11108 POL STP C 14 -24.470 16.514 -28.388 0.00 0.00 Ve
HETATM11108 POL STP C 14 -23.705 15.947 -28.573 0.00 0.00 Ve
HETATM 18 APOL STP C 14 -29.017 18.642 -30.397 0.00 0.00 Ve
HETATM 19 APOL STP C 14 -28.955 18.888 -30.257 0.00 0.00 Ve
HETATM 20 APOL STP C 14 -26.650 16.930 -28.689 0.00 0.00 Ve
@@ -2724,30 +2728,30 @@ HETATM 4 APOL STP C 15 -5.333 -0.285 -7.550 0.00 0.00 Ve
HETATM 5 APOL STP C 15 -5.496 0.252 -8.739 0.00 0.00 Ve
HETATM 6 APOL STP C 15 -6.893 -0.737 -8.586 0.00 0.00 Ve
HETATM 7 APOL STP C 15 -7.714 -0.625 -7.962 0.00 0.00 Ve
HETATM 6343 POL STP C 15 -7.722 -0.622 -7.957 0.00 0.00 Ve
HETATM 6343 POL STP C 15 -7.398 -0.732 -6.857 0.00 0.00 Ve
HETATM 6336 POL STP C 15 -7.722 -0.622 -7.957 0.00 0.00 Ve
HETATM 6336 POL STP C 15 -7.398 -0.732 -6.857 0.00 0.00 Ve
HETATM 10 APOL STP C 15 -6.861 -0.941 -7.294 0.00 0.00 Ve
HETATM 11 APOL STP C 15 -6.920 -0.918 -7.208 0.00 0.00 Ve
HETATM 12 APOL STP C 15 -6.847 -0.045 -8.911 0.00 0.00 Ve
HETATM 8370 POL STP C 15 -7.441 0.460 -9.498 0.00 0.00 Ve
HETATM 8363 POL STP C 15 -7.441 0.460 -9.498 0.00 0.00 Ve
HETATM 14 APOL STP C 15 -6.407 3.555 -10.790 0.00 0.00 Ve
HETATM 8374 POL STP C 15 -7.035 0.853 -9.131 0.00 0.00 Ve
HETATM 8374 POL STP C 15 -7.398 1.450 -9.081 0.00 0.00 Ve
HETATM 8367 POL STP C 15 -7.035 0.853 -9.131 0.00 0.00 Ve
HETATM 8367 POL STP C 15 -7.398 1.450 -9.081 0.00 0.00 Ve
HETATM 17 APOL STP C 15 -6.549 2.114 -9.532 0.00 0.00 Ve
HETATM 18 APOL STP C 15 -6.896 1.140 -9.166 0.00 0.00 Ve
HETATM 19 APOL STP C 15 -7.316 1.484 -9.098 0.00 0.00 Ve
HETATM 1 APOL STP C 16 -16.981 37.170 -26.804 0.00 0.00 Ve
HETATM11436 POL STP C 16 -16.598 37.711 -27.929 0.00 0.00 Ve
HETATM11429 POL STP C 16 -16.598 37.711 -27.929 0.00 0.00 Ve
HETATM 3 APOL STP C 16 -17.339 36.655 -29.263 0.00 0.00 Ve
HETATM13379 POL STP C 16 -17.319 36.997 -29.826 0.00 0.00 Ve
HETATM14971 POL STP C 16 -18.259 35.930 -29.015 0.00 0.00 Ve
HETATM14971 POL STP C 16 -16.674 37.606 -27.991 0.00 0.00 Ve
HETATM14971 POL STP C 16 -16.768 37.530 -28.195 0.00 0.00 Ve
HETATM14973 POL STP C 16 -16.690 37.514 -27.959 0.00 0.00 Ve
HETATM14973 POL STP C 16 -17.102 36.757 -27.561 0.00 0.00 Ve
HETATM14973 POL STP C 16 -17.896 35.630 -28.457 0.00 0.00 Ve
HETATM14973 POL STP C 16 -17.544 36.352 -28.965 0.00 0.00 Ve
HETATM14973 POL STP C 16 -17.066 36.367 -28.053 0.00 0.00 Ve
HETATM13372 POL STP C 16 -17.319 36.997 -29.826 0.00 0.00 Ve
HETATM14964 POL STP C 16 -18.259 35.930 -29.015 0.00 0.00 Ve
HETATM14964 POL STP C 16 -16.674 37.606 -27.991 0.00 0.00 Ve
HETATM14964 POL STP C 16 -16.768 37.530 -28.195 0.00 0.00 Ve
HETATM14966 POL STP C 16 -16.690 37.514 -27.959 0.00 0.00 Ve
HETATM14966 POL STP C 16 -17.102 36.757 -27.561 0.00 0.00 Ve
HETATM14966 POL STP C 16 -17.896 35.630 -28.457 0.00 0.00 Ve
HETATM14966 POL STP C 16 -17.544 36.352 -28.965 0.00 0.00 Ve
HETATM14966 POL STP C 16 -17.066 36.367 -28.053 0.00 0.00 Ve
HETATM 13 APOL STP C 16 -17.276 36.601 -28.855 0.00 0.00 Ve
HETATM14973 POL STP C 16 -17.156 36.206 -27.962 0.00 0.00 Ve
HETATM14973 POL STP C 16 -17.279 36.105 -27.717 0.00 0.00 Ve
HETATM14966 POL STP C 16 -17.156 36.206 -27.962 0.00 0.00 Ve
HETATM14966 POL STP C 16 -17.279 36.105 -27.717 0.00 0.00 Ve

536
tests/reference_output/6X3P_out/6X3P_pockets.pqr
View File

@@ -313,271 +313,275 @@ ATOM 309 C STP 6 -19.259 31.546 5.003 0.00 3.52
ATOM 310 O STP 6 -21.751 34.188 -0.172 0.00 3.77
ATOM 311 O STP 6 -21.540 34.548 -0.196 0.00 3.87
ATOM 312 O STP 6 -23.405 30.027 0.151 0.00 3.40
ATOM 313 C STP 7 -9.554 21.958 -16.689 0.00 3.42
ATOM 314 C STP 7 -10.566 21.674 -17.265 0.00 3.60
ATOM 315 O STP 7 -8.087 18.886 -11.311 0.00 4.58
ATOM 316 O STP 7 -9.321 20.097 -10.256 0.00 3.83
ATOM 317 C STP 7 -7.824 15.855 -11.290 0.00 4.66
ATOM 318 O STP 7 -8.182 16.793 -10.673 0.00 4.47
ATOM 319 C STP 7 -8.158 16.709 -10.747 0.00 4.49
ATOM 320 O STP 7 -6.940 20.560 -9.420 0.00 3.48
ATOM 321 C STP 7 -8.601 18.821 -15.087 0.00 4.53
ATOM 322 C STP 7 -8.922 19.268 -15.283 0.00 4.31
ATOM 323 C STP 7 -10.606 21.699 -17.242 0.00 3.57
ATOM 324 C STP 7 -10.794 20.836 -16.863 0.00 3.49
ATOM 325 O STP 7 -6.733 19.630 -10.859 0.00 4.50
ATOM 326 O STP 7 -6.920 20.518 -9.414 0.00 3.46
ATOM 327 O STP 7 -7.567 18.562 -16.617 0.00 4.27
ATOM 328 C STP 7 -9.635 21.575 -16.899 0.00 3.63
ATOM 329 C STP 7 -9.428 20.443 -16.447 0.00 3.85
ATOM 330 O STP 7 -10.537 21.625 -17.274 0.00 3.63
ATOM 331 O STP 7 -10.561 21.094 -17.110 0.00 3.64
ATOM 332 C STP 7 -7.343 21.997 -12.245 0.00 3.95
ATOM 333 O STP 7 -7.513 22.303 -11.310 0.00 3.91
ATOM 334 O STP 7 -6.879 21.422 -11.571 0.00 4.62
ATOM 335 O STP 7 -7.320 21.726 -10.998 0.00 4.29
ATOM 336 O STP 7 -7.013 21.615 -11.441 0.00 4.47
ATOM 337 C STP 7 -8.030 19.805 -13.130 0.00 4.37
ATOM 338 O STP 7 -8.948 20.395 -10.305 0.00 3.91
ATOM 339 O STP 7 -8.784 23.381 -10.196 0.00 3.40
ATOM 340 O STP 7 -8.733 19.871 -10.760 0.00 4.15
ATOM 341 C STP 7 -9.236 20.146 -10.329 0.00 3.89
ATOM 342 C STP 7 -9.370 20.197 -10.325 0.00 3.80
ATOM 343 O STP 8 -7.517 33.123 -22.076 0.00 3.57
ATOM 344 C STP 8 -6.586 35.738 -19.151 0.00 4.19
ATOM 345 O STP 8 -10.481 32.303 -23.954 0.00 4.31
ATOM 346 O STP 8 -7.759 33.361 -22.171 0.00 3.80
ATOM 347 O STP 8 -7.833 33.330 -21.969 0.00 3.85
ATOM 348 C STP 8 -7.573 34.583 -20.627 0.00 3.85
ATOM 349 O STP 8 -8.667 32.995 -21.143 0.00 4.19
ATOM 350 O STP 8 -8.417 33.094 -21.164 0.00 4.16
ATOM 351 C STP 8 -8.467 33.112 -21.038 0.00 4.20
ATOM 352 O STP 8 -12.440 32.456 -25.488 0.00 4.03
ATOM 353 O STP 8 -12.513 32.530 -25.492 0.00 3.97
ATOM 354 O STP 8 -12.453 32.516 -25.461 0.00 4.03
ATOM 355 C STP 8 -9.477 32.532 -21.105 0.00 4.28
ATOM 356 O STP 8 -10.601 32.251 -23.430 0.00 4.34
ATOM 357 C STP 8 -11.128 32.337 -23.841 0.00 4.44
ATOM 358 O STP 8 -9.780 32.562 -21.737 0.00 4.20
ATOM 359 C STP 8 -9.902 32.592 -21.807 0.00 4.16
ATOM 360 C STP 8 -6.857 33.582 -17.655 0.00 3.61
ATOM 361 C STP 8 -6.956 33.553 -17.619 0.00 3.65
ATOM 362 C STP 8 -6.613 36.547 -19.419 0.00 4.55
ATOM 363 C STP 8 -6.961 35.749 -19.260 0.00 4.38
ATOM 364 C STP 8 -6.759 35.756 -19.188 0.00 4.29
ATOM 365 C STP 8 -6.796 35.455 -19.018 0.00 4.15
ATOM 366 C STP 8 -6.962 33.619 -17.722 0.00 3.69
ATOM 367 C STP 8 -9.486 36.136 -17.476 0.00 3.96
ATOM 368 C STP 8 -9.533 36.034 -17.444 0.00 3.97
ATOM 369 C STP 8 -11.029 33.172 -19.452 0.00 3.85
ATOM 370 O STP 8 -10.041 36.665 -17.376 0.00 3.67
ATOM 371 C STP 8 -9.403 32.591 -20.288 0.00 4.34
ATOM 372 C STP 8 -8.587 33.063 -20.085 0.00 4.32
ATOM 373 C STP 8 -9.379 35.909 -16.720 0.00 3.42
ATOM 374 C STP 8 -9.634 35.543 -17.414 0.00 4.05
ATOM 375 O STP 8 -9.752 35.304 -17.388 0.00 4.08
ATOM 376 C STP 8 -9.580 35.436 -17.483 0.00 4.07
ATOM 377 C STP 8 -6.991 33.515 -17.577 0.00 3.65
ATOM 378 O STP 8 -12.533 32.800 -23.322 0.00 4.01
ATOM 379 C STP 8 -12.280 33.109 -22.471 0.00 3.76
ATOM 380 C STP 8 -12.172 33.288 -21.783 0.00 3.63
ATOM 381 C STP 8 -12.350 33.603 -21.786 0.00 3.43
ATOM 382 C STP 8 -12.186 33.326 -21.447 0.00 3.56
ATOM 383 O STP 8 -12.986 32.460 -23.360 0.00 3.80
ATOM 384 O STP 8 -9.964 34.799 -16.955 0.00 3.90
ATOM 385 C STP 8 -9.879 34.677 -17.456 0.00 4.23
ATOM 386 C STP 8 -10.246 34.326 -17.620 0.00 4.14
ATOM 387 C STP 8 -10.246 34.410 -17.561 0.00 4.13
ATOM 388 C STP 8 -9.757 34.527 -17.588 0.00 4.28
ATOM 389 C STP 8 -7.222 33.501 -17.301 0.00 3.51
ATOM 390 C STP 8 -9.708 34.467 -17.625 0.00 4.29
ATOM 391 C STP 8 -8.940 34.403 -18.030 0.00 4.27
ATOM 392 C STP 8 -7.215 33.499 -17.304 0.00 3.51
ATOM 393 C STP 8 -8.005 34.184 -18.698 0.00 4.45
ATOM 394 C STP 8 -8.443 33.372 -19.529 0.00 4.33
ATOM 395 C STP 8 -9.554 32.673 -19.935 0.00 4.30
ATOM 396 O STP 8 -9.738 32.010 -19.669 0.00 3.82
ATOM 397 C STP 8 -7.043 33.496 -17.572 0.00 3.67
ATOM 398 C STP 8 -6.938 33.259 -17.401 0.00 3.47
ATOM 399 C STP 8 -10.188 32.925 -19.352 0.00 4.15
ATOM 400 C STP 8 -10.288 32.476 -19.196 0.00 3.82
ATOM 401 C STP 8 -10.093 34.003 -18.044 0.00 4.13
ATOM 402 C STP 8 -9.816 34.402 -17.661 0.00 4.27
ATOM 403 C STP 8 -10.078 34.221 -17.730 0.00 4.20
ATOM 404 O STP 8 -7.806 33.204 -18.950 0.00 3.90
ATOM 405 O STP 8 -7.577 32.853 -18.566 0.00 3.46
ATOM 406 C STP 8 -7.541 33.699 -18.446 0.00 4.03
ATOM 407 C STP 8 -7.650 33.968 -18.433 0.00 4.21
ATOM 408 C STP 8 -7.296 33.713 -18.008 0.00 3.91
ATOM 409 O STP 8 -13.503 32.117 -23.092 0.00 3.43
ATOM 410 O STP 8 -12.279 33.335 -20.906 0.00 3.45
ATOM 411 C STP 8 -11.377 33.216 -19.473 0.00 3.73
ATOM 412 C STP 8 -11.258 33.815 -18.590 0.00 3.57
ATOM 413 C STP 9 -23.382 39.482 -18.787 0.00 4.24
ATOM 414 C STP 9 -26.574 38.464 -15.136 0.00 4.25
ATOM 415 C STP 9 -26.317 39.538 -15.258 0.00 4.69
ATOM 416 C STP 9 -21.438 40.010 -18.113 0.00 3.77
ATOM 417 C STP 9 -23.383 39.643 -18.760 0.00 4.33
ATOM 418 C STP 9 -24.676 39.159 -17.724 0.00 4.00
ATOM 419 C STP 9 -21.333 39.971 -18.088 0.00 3.73
ATOM 420 C STP 9 -26.548 38.392 -15.181 0.00 4.20
ATOM 421 C STP 9 -26.259 38.607 -15.202 0.00 4.35
ATOM 422 C STP 9 -26.245 38.617 -15.205 0.00 4.36
ATOM 423 C STP 9 -26.243 38.613 -15.203 0.00 4.35
ATOM 424 C STP 9 -21.273 40.116 -18.104 0.00 3.79
ATOM 425 C STP 9 -19.963 41.073 -18.351 0.00 4.16
ATOM 426 O STP 9 -19.231 41.267 -18.145 0.00 4.14
ATOM 427 O STP 9 -25.893 38.180 -15.279 0.00 3.95
ATOM 428 C STP 9 -23.004 38.801 -18.789 0.00 3.69
ATOM 429 C STP 9 -23.683 39.240 -18.513 0.00 4.07
ATOM 430 C STP 9 -24.069 39.080 -18.202 0.00 3.95
ATOM 431 C STP 9 -24.935 38.476 -17.201 0.00 3.69
ATOM 432 C STP 9 -25.028 38.270 -17.091 0.00 3.60
ATOM 433 C STP 9 -25.065 38.324 -16.973 0.00 3.65
ATOM 434 C STP 9 -23.415 39.178 -18.801 0.00 4.09
ATOM 435 C STP 9 -23.458 38.846 -18.900 0.00 3.89
ATOM 436 C STP 9 -21.285 39.866 -18.092 0.00 3.64
ATOM 437 O STP 10 -2.587 25.152 -5.414 0.00 4.07
ATOM 438 O STP 10 -2.397 25.303 -5.245 0.00 4.24
ATOM 439 O STP 10 -3.640 28.614 -2.507 0.00 4.67
ATOM 440 O STP 10 -3.658 28.476 -2.701 0.00 4.59
ATOM 441 O STP 10 -4.250 26.127 -4.525 0.00 3.88
ATOM 442 O STP 10 -4.651 25.988 -4.696 0.00 3.69
ATOM 443 C STP 10 -7.974 28.645 -3.578 0.00 3.47
ATOM 444 C STP 10 -8.323 29.165 -2.133 0.00 3.72
ATOM 445 C STP 10 -8.184 29.292 -2.256 0.00 3.80
ATOM 446 O STP 10 -3.239 27.522 -3.891 0.00 4.28
ATOM 447 O STP 10 -3.907 27.128 -4.209 0.00 4.21
ATOM 448 O STP 10 -3.806 27.560 -3.834 0.00 4.29
ATOM 449 O STP 10 -4.893 27.627 -4.469 0.00 3.89
ATOM 450 C STP 10 -5.139 27.800 -4.734 0.00 3.68
ATOM 451 O STP 10 -5.273 28.169 -4.317 0.00 3.91
ATOM 452 O STP 10 -5.823 28.619 -4.131 0.00 3.90
ATOM 453 O STP 10 -5.652 28.682 -4.047 0.00 3.96
ATOM 454 O STP 10 -5.432 28.334 -4.260 0.00 3.92
ATOM 455 O STP 10 -5.341 28.225 -4.374 0.00 3.87
ATOM 456 O STP 10 -5.339 28.167 -4.487 0.00 3.80
ATOM 457 O STP 10 -8.241 29.256 -2.047 0.00 3.78
ATOM 458 O STP 10 -8.100 29.396 -2.072 0.00 3.88
ATOM 459 O STP 10 -7.723 29.276 -1.312 0.00 3.76
ATOM 460 O STP 11 -32.773 34.115 -20.780 0.00 4.33
ATOM 461 O STP 11 -33.387 34.403 -21.034 0.00 4.60
ATOM 462 O STP 11 -33.575 34.037 -20.892 0.00 4.29
ATOM 463 O STP 11 -33.742 33.608 -20.716 0.00 3.93
ATOM 464 O STP 11 -33.171 33.527 -20.570 0.00 3.80
ATOM 465 O STP 11 -33.969 33.116 -20.738 0.00 3.52
ATOM 466 O STP 11 -31.494 35.309 -18.088 0.00 4.12
ATOM 467 C STP 11 -30.455 35.834 -21.320 0.00 3.72
ATOM 468 C STP 11 -30.112 35.935 -21.542 0.00 3.47
ATOM 469 C STP 11 -30.022 37.478 -21.779 0.00 3.57
ATOM 470 C STP 11 -30.957 34.720 -18.561 0.00 3.91
ATOM 471 C STP 11 -32.268 34.472 -20.605 0.00 4.51
ATOM 472 C STP 11 -32.139 34.382 -20.354 0.00 4.31
ATOM 473 C STP 11 -31.946 33.287 -20.760 0.00 3.64
ATOM 474 C STP 11 -31.931 33.248 -20.754 0.00 3.61
ATOM 475 C STP 11 -31.931 33.261 -20.768 0.00 3.62
ATOM 476 C STP 11 -31.670 35.174 -20.773 0.00 4.63
ATOM 477 C STP 11 -31.769 35.040 -19.746 0.00 4.47
ATOM 478 C STP 11 -31.657 34.971 -20.943 0.00 4.51
ATOM 479 C STP 11 -31.661 34.968 -20.944 0.00 4.51
ATOM 480 C STP 11 -31.653 34.961 -20.949 0.00 4.50
ATOM 481 O STP 11 -29.766 34.779 -16.715 0.00 3.73
ATOM 482 O STP 11 -29.606 34.509 -16.707 0.00 3.59
ATOM 483 O STP 11 -29.480 34.265 -16.806 0.00 3.48
ATOM 484 C STP 11 -29.857 34.390 -17.669 0.00 3.59
ATOM 485 O STP 11 -29.690 34.487 -17.223 0.00 3.61
ATOM 486 C STP 12 -15.442 37.911 -2.407 0.00 3.72
ATOM 487 O STP 12 -15.006 39.456 -1.304 0.00 4.20
ATOM 488 O STP 12 -15.006 37.961 -2.689 0.00 3.78
ATOM 489 C STP 12 -14.514 37.594 -2.855 0.00 3.57
ATOM 490 C STP 12 -15.590 38.873 -1.368 0.00 3.93
ATOM 491 O STP 12 -15.460 38.965 -1.418 0.00 3.97
ATOM 492 C STP 12 -15.566 38.698 -1.585 0.00 3.87
ATOM 493 C STP 12 -17.500 37.979 -1.045 0.00 3.62
ATOM 494 C STP 12 -16.719 37.506 -2.135 0.00 3.48
ATOM 495 C STP 12 -16.037 37.786 -2.295 0.00 3.60
ATOM 496 O STP 12 -18.894 35.204 -0.942 0.00 3.64
ATOM 497 C STP 12 -18.513 35.235 -1.351 0.00 3.44
ATOM 498 O STP 12 -18.622 35.273 -1.317 0.00 3.52
ATOM 499 C STP 12 -18.151 36.484 -1.695 0.00 3.52
ATOM 500 C STP 12 -18.210 36.452 -1.668 0.00 3.54
ATOM 501 O STP 12 -18.908 35.181 -0.961 0.00 3.62
ATOM 502 O STP 12 -18.721 35.095 -1.468 0.00 3.40
ATOM 503 O STP 12 -14.969 37.796 -3.529 0.00 3.54
ATOM 504 O STP 12 -14.710 37.625 -3.485 0.00 3.46
ATOM 505 O STP 13 -22.285 0.217 -27.442 0.00 4.42
ATOM 506 O STP 13 -23.297 1.032 -25.755 0.00 3.83
ATOM 507 C STP 13 -23.243 1.324 -25.669 0.00 3.76
ATOM 508 O STP 13 -25.309 0.428 -20.984 0.00 3.64
ATOM 509 C STP 13 -23.617 2.000 -25.055 0.00 3.72
ATOM 510 C STP 13 -23.732 2.401 -24.671 0.00 3.72
ATOM 511 O STP 13 -23.725 2.627 -24.642 0.00 3.64
ATOM 512 O STP 13 -24.177 1.988 -24.593 0.00 3.87
ATOM 513 O STP 13 -24.219 1.996 -24.578 0.00 3.87
ATOM 514 O STP 13 -24.649 1.498 -24.419 0.00 4.07
ATOM 515 O STP 13 -25.515 1.414 -24.123 0.00 4.28
ATOM 516 O STP 13 -24.519 0.563 -22.665 0.00 3.48
ATOM 517 O STP 13 -25.310 0.428 -20.985 0.00 3.64
ATOM 518 O STP 13 -26.236 1.174 -20.562 0.00 3.81
ATOM 519 O STP 13 -26.162 0.678 -20.824 0.00 4.03
ATOM 520 O STP 13 -25.312 0.428 -20.985 0.00 3.64
ATOM 521 O STP 13 -26.628 0.575 -21.367 0.00 4.45
ATOM 522 O STP 14 -24.689 16.794 -27.761 0.00 3.57
ATOM 523 O STP 14 -24.711 16.745 -28.071 0.00 3.69
ATOM 524 O STP 14 -26.158 16.819 -25.952 0.00 3.43
ATOM 525 O STP 14 -26.165 16.850 -25.925 0.00 3.41
ATOM 526 O STP 14 -26.034 16.920 -26.562 0.00 3.52
ATOM 527 O STP 14 -27.340 15.573 -29.435 0.00 4.65
ATOM 528 C STP 14 -26.415 16.489 -28.570 0.00 4.12
ATOM 529 O STP 14 -26.269 16.636 -28.345 0.00 4.04
ATOM 530 C STP 14 -29.254 18.349 -30.528 0.00 4.35
ATOM 531 C STP 14 -30.103 18.989 -29.937 0.00 3.92
ATOM 532 O STP 14 -24.355 13.445 -31.028 0.00 3.99
ATOM 533 O STP 14 -24.398 14.737 -29.458 0.00 3.61
ATOM 534 O STP 14 -26.992 15.466 -29.559 0.00 4.53
ATOM 535 O STP 14 -25.549 14.672 -29.740 0.00 3.92
ATOM 536 O STP 14 -25.753 16.306 -28.785 0.00 3.93
ATOM 537 O STP 14 -24.470 16.514 -28.388 0.00 3.71
ATOM 538 O STP 14 -23.705 15.947 -28.573 0.00 3.59
ATOM 539 C STP 14 -29.017 18.642 -30.397 0.00 4.11
ATOM 540 C STP 14 -28.955 18.888 -30.257 0.00 3.92
ATOM 541 C STP 14 -26.650 16.930 -28.689 0.00 3.86
ATOM 542 C STP 14 -27.584 17.560 -29.331 0.00 3.64
ATOM 543 C STP 14 -26.432 16.944 -28.427 0.00 3.85
ATOM 544 C STP 14 -26.486 17.068 -28.403 0.00 3.75
ATOM 545 C STP 15 -7.805 -2.580 -9.667 0.00 3.72
ATOM 546 C STP 15 -7.450 -0.955 -8.787 0.00 4.12
ATOM 547 C STP 15 -6.346 3.629 -10.807 0.00 3.53
ATOM 548 C STP 15 -5.333 -0.285 -7.550 0.00 4.47
ATOM 549 C STP 15 -5.496 0.252 -8.739 0.00 4.67
ATOM 550 C STP 15 -6.893 -0.737 -8.586 0.00 4.52
ATOM 551 C STP 15 -7.714 -0.625 -7.962 0.00 3.86
ATOM 552 O STP 15 -7.722 -0.622 -7.957 0.00 3.86
ATOM 553 O STP 15 -7.398 -0.732 -6.857 0.00 3.55
ATOM 554 C STP 15 -6.861 -0.941 -7.294 0.00 4.05
ATOM 555 C STP 15 -6.920 -0.918 -7.208 0.00 3.98
ATOM 556 C STP 15 -6.847 -0.045 -8.911 0.00 4.29
ATOM 557 O STP 15 -7.441 0.460 -9.498 0.00 3.62
ATOM 558 C STP 15 -6.407 3.555 -10.790 0.00 3.47
ATOM 559 O STP 15 -7.035 0.853 -9.131 0.00 3.93
ATOM 560 O STP 15 -7.398 1.450 -9.081 0.00 3.56
ATOM 561 C STP 15 -6.549 2.114 -9.532 0.00 3.73
ATOM 562 C STP 15 -6.896 1.140 -9.166 0.00 3.90
ATOM 563 C STP 15 -7.316 1.484 -9.098 0.00 3.59
ATOM 564 C STP 16 -16.981 37.170 -26.804 0.00 3.56
ATOM 565 O STP 16 -16.598 37.711 -27.929 0.00 4.60
ATOM 566 C STP 16 -17.339 36.655 -29.263 0.00 4.32
ATOM 567 O STP 16 -17.319 36.997 -29.826 0.00 4.59
ATOM 568 O STP 16 -18.259 35.930 -29.015 0.00 3.56
ATOM 569 O STP 16 -16.674 37.606 -27.991 0.00 4.55
ATOM 570 O STP 16 -16.768 37.530 -28.195 0.00 4.52
ATOM 571 O STP 16 -16.690 37.514 -27.959 0.00 4.50
ATOM 572 O STP 16 -17.102 36.757 -27.561 0.00 3.83
ATOM 573 O STP 16 -17.896 35.630 -28.457 0.00 3.51
ATOM 574 O STP 16 -17.544 36.352 -28.965 0.00 4.05
ATOM 575 O STP 16 -17.066 36.367 -28.053 0.00 3.99
ATOM 576 C STP 16 -17.276 36.601 -28.855 0.00 4.22
ATOM 577 O STP 16 -17.156 36.206 -27.962 0.00 3.87
ATOM 578 O STP 16 -17.279 36.105 -27.717 0.00 3.67
ATOM 313 O STP 7 -7.517 33.123 -22.076 0.00 3.57
ATOM 314 C STP 7 -6.586 35.738 -19.151 0.00 4.19
ATOM 315 O STP 7 -10.481 32.303 -23.954 0.00 4.31
ATOM 316 O STP 7 -7.759 33.361 -22.171 0.00 3.80
ATOM 317 O STP 7 -7.833 33.330 -21.969 0.00 3.85
ATOM 318 C STP 7 -7.573 34.583 -20.627 0.00 3.85
ATOM 319 O STP 7 -8.667 32.995 -21.143 0.00 4.19
ATOM 320 O STP 7 -8.417 33.094 -21.164 0.00 4.16
ATOM 321 C STP 7 -8.467 33.112 -21.038 0.00 4.20
ATOM 322 C STP 7 -11.370 32.441 -24.263 0.00 4.50
ATOM 323 O STP 7 -12.440 32.456 -25.488 0.00 4.03
ATOM 324 O STP 7 -12.513 32.530 -25.492 0.00 3.97
ATOM 325 O STP 7 -12.453 32.516 -25.461 0.00 4.03
ATOM 326 C STP 7 -9.477 32.532 -21.105 0.00 4.28
ATOM 327 O STP 7 -10.601 32.251 -23.430 0.00 4.34
ATOM 328 C STP 7 -11.128 32.337 -23.841 0.00 4.44
ATOM 329 O STP 7 -9.780 32.562 -21.737 0.00 4.20
ATOM 330 C STP 7 -9.902 32.592 -21.807 0.00 4.16
ATOM 331 C STP 7 -11.480 32.366 -24.093 0.00 4.53
ATOM 332 C STP 7 -11.890 32.323 -24.299 0.00 4.57
ATOM 333 C STP 7 -11.880 32.333 -24.297 0.00 4.57
ATOM 334 C STP 7 -6.857 33.582 -17.655 0.00 3.61
ATOM 335 C STP 7 -6.956 33.553 -17.619 0.00 3.65
ATOM 336 C STP 7 -6.613 36.547 -19.419 0.00 4.55
ATOM 337 C STP 7 -6.961 35.749 -19.260 0.00 4.38
ATOM 338 C STP 7 -6.759 35.756 -19.188 0.00 4.29
ATOM 339 C STP 7 -6.796 35.455 -19.018 0.00 4.15
ATOM 340 C STP 7 -6.962 33.619 -17.722 0.00 3.69
ATOM 341 C STP 7 -9.486 36.136 -17.476 0.00 3.96
ATOM 342 C STP 7 -9.533 36.034 -17.444 0.00 3.97
ATOM 343 C STP 7 -11.029 33.172 -19.452 0.00 3.85
ATOM 344 O STP 7 -10.041 36.665 -17.376 0.00 3.67
ATOM 345 C STP 7 -9.403 32.591 -20.288 0.00 4.34
ATOM 346 C STP 7 -8.587 33.063 -20.085 0.00 4.32
ATOM 347 C STP 7 -9.379 35.909 -16.720 0.00 3.42
ATOM 348 C STP 7 -9.634 35.543 -17.414 0.00 4.05
ATOM 349 O STP 7 -9.752 35.304 -17.388 0.00 4.08
ATOM 350 C STP 7 -9.580 35.436 -17.483 0.00 4.07
ATOM 351 C STP 7 -6.991 33.515 -17.577 0.00 3.65
ATOM 352 O STP 7 -12.533 32.800 -23.322 0.00 4.01
ATOM 353 C STP 7 -12.280 33.109 -22.471 0.00 3.76
ATOM 354 C STP 7 -12.172 33.288 -21.783 0.00 3.63
ATOM 355 C STP 7 -12.350 33.603 -21.786 0.00 3.43
ATOM 356 C STP 7 -12.186 33.326 -21.447 0.00 3.56
ATOM 357 O STP 7 -12.986 32.460 -23.360 0.00 3.80
ATOM 358 O STP 7 -9.964 34.799 -16.955 0.00 3.90
ATOM 359 C STP 7 -9.879 34.677 -17.456 0.00 4.23
ATOM 360 C STP 7 -10.246 34.326 -17.620 0.00 4.14
ATOM 361 C STP 7 -10.246 34.410 -17.561 0.00 4.13
ATOM 362 C STP 7 -9.757 34.527 -17.588 0.00 4.28
ATOM 363 C STP 7 -7.222 33.501 -17.301 0.00 3.51
ATOM 364 C STP 7 -9.708 34.467 -17.625 0.00 4.29
ATOM 365 C STP 7 -8.940 34.403 -18.030 0.00 4.27
ATOM 366 C STP 7 -7.215 33.499 -17.304 0.00 3.51
ATOM 367 C STP 7 -8.005 34.184 -18.698 0.00 4.45
ATOM 368 C STP 7 -8.443 33.372 -19.529 0.00 4.33
ATOM 369 C STP 7 -9.554 32.673 -19.935 0.00 4.30
ATOM 370 O STP 7 -9.738 32.010 -19.669 0.00 3.82
ATOM 371 C STP 7 -7.043 33.496 -17.572 0.00 3.67
ATOM 372 C STP 7 -6.938 33.259 -17.401 0.00 3.47
ATOM 373 C STP 7 -10.188 32.925 -19.352 0.00 4.15
ATOM 374 C STP 7 -10.288 32.476 -19.196 0.00 3.82
ATOM 375 C STP 7 -10.093 34.003 -18.044 0.00 4.13
ATOM 376 C STP 7 -9.816 34.402 -17.661 0.00 4.27
ATOM 377 C STP 7 -10.078 34.221 -17.730 0.00 4.20
ATOM 378 O STP 7 -7.806 33.204 -18.950 0.00 3.90
ATOM 379 O STP 7 -7.577 32.853 -18.566 0.00 3.46
ATOM 380 C STP 7 -7.541 33.699 -18.446 0.00 4.03
ATOM 381 C STP 7 -7.650 33.968 -18.433 0.00 4.21
ATOM 382 C STP 7 -7.296 33.713 -18.008 0.00 3.91
ATOM 383 O STP 7 -13.503 32.117 -23.092 0.00 3.43
ATOM 384 O STP 7 -12.279 33.335 -20.906 0.00 3.45
ATOM 385 C STP 7 -11.377 33.216 -19.473 0.00 3.73
ATOM 386 C STP 7 -11.258 33.815 -18.590 0.00 3.57
ATOM 387 C STP 8 -9.554 21.958 -16.689 0.00 3.42
ATOM 388 C STP 8 -10.566 21.674 -17.265 0.00 3.60
ATOM 389 O STP 8 -8.087 18.886 -11.311 0.00 4.58
ATOM 390 O STP 8 -9.321 20.097 -10.256 0.00 3.83
ATOM 391 C STP 8 -7.824 15.855 -11.290 0.00 4.66
ATOM 392 O STP 8 -8.182 16.793 -10.673 0.00 4.47
ATOM 393 C STP 8 -8.158 16.709 -10.747 0.00 4.49
ATOM 394 O STP 8 -6.940 20.560 -9.420 0.00 3.48
ATOM 395 C STP 8 -8.601 18.821 -15.087 0.00 4.53
ATOM 396 C STP 8 -8.922 19.268 -15.283 0.00 4.31
ATOM 397 C STP 8 -10.606 21.699 -17.242 0.00 3.57
ATOM 398 C STP 8 -10.794 20.836 -16.863 0.00 3.49
ATOM 399 O STP 8 -6.733 19.630 -10.859 0.00 4.50
ATOM 400 O STP 8 -6.920 20.518 -9.414 0.00 3.46
ATOM 401 O STP 8 -7.567 18.562 -16.617 0.00 4.27
ATOM 402 C STP 8 -9.635 21.575 -16.899 0.00 3.63
ATOM 403 C STP 8 -9.428 20.443 -16.447 0.00 3.85
ATOM 404 O STP 8 -10.537 21.625 -17.274 0.00 3.63
ATOM 405 O STP 8 -10.561 21.094 -17.110 0.00 3.64
ATOM 406 C STP 8 -7.343 21.997 -12.245 0.00 3.95
ATOM 407 O STP 8 -7.513 22.303 -11.310 0.00 3.91
ATOM 408 O STP 8 -6.879 21.422 -11.571 0.00 4.62
ATOM 409 O STP 8 -7.320 21.726 -10.998 0.00 4.29
ATOM 410 O STP 8 -7.013 21.615 -11.441 0.00 4.47
ATOM 411 C STP 8 -8.030 19.805 -13.130 0.00 4.37
ATOM 412 O STP 8 -8.948 20.395 -10.305 0.00 3.91
ATOM 413 O STP 8 -8.784 23.381 -10.196 0.00 3.40
ATOM 414 O STP 8 -8.733 19.871 -10.760 0.00 4.15
ATOM 415 C STP 8 -9.236 20.146 -10.329 0.00 3.89
ATOM 416 C STP 8 -9.370 20.197 -10.325 0.00 3.80
ATOM 417 C STP 9 -23.382 39.482 -18.787 0.00 4.24
ATOM 418 C STP 9 -26.574 38.464 -15.136 0.00 4.25
ATOM 419 C STP 9 -26.317 39.538 -15.258 0.00 4.69
ATOM 420 C STP 9 -21.438 40.010 -18.113 0.00 3.77
ATOM 421 C STP 9 -23.383 39.643 -18.760 0.00 4.33
ATOM 422 C STP 9 -24.676 39.159 -17.724 0.00 4.00
ATOM 423 C STP 9 -21.333 39.971 -18.088 0.00 3.73
ATOM 424 C STP 9 -26.548 38.392 -15.181 0.00 4.20
ATOM 425 C STP 9 -26.259 38.607 -15.202 0.00 4.35
ATOM 426 C STP 9 -26.245 38.617 -15.205 0.00 4.36
ATOM 427 C STP 9 -26.243 38.613 -15.203 0.00 4.35
ATOM 428 C STP 9 -21.273 40.116 -18.104 0.00 3.79
ATOM 429 C STP 9 -19.963 41.073 -18.351 0.00 4.16
ATOM 430 O STP 9 -19.231 41.267 -18.145 0.00 4.14
ATOM 431 O STP 9 -25.893 38.180 -15.279 0.00 3.95
ATOM 432 C STP 9 -23.004 38.801 -18.789 0.00 3.69
ATOM 433 C STP 9 -23.683 39.240 -18.513 0.00 4.07
ATOM 434 C STP 9 -24.069 39.080 -18.202 0.00 3.95
ATOM 435 C STP 9 -24.935 38.476 -17.201 0.00 3.69
ATOM 436 C STP 9 -25.028 38.270 -17.091 0.00 3.60
ATOM 437 C STP 9 -25.065 38.324 -16.973 0.00 3.65
ATOM 438 C STP 9 -23.415 39.178 -18.801 0.00 4.09
ATOM 439 C STP 9 -23.458 38.846 -18.900 0.00 3.89
ATOM 440 C STP 9 -21.285 39.866 -18.092 0.00 3.64
ATOM 441 O STP 10 -2.587 25.152 -5.414 0.00 4.07
ATOM 442 O STP 10 -2.397 25.303 -5.245 0.00 4.24
ATOM 443 O STP 10 -3.640 28.614 -2.507 0.00 4.67
ATOM 444 O STP 10 -3.658 28.476 -2.701 0.00 4.59
ATOM 445 O STP 10 -4.250 26.127 -4.525 0.00 3.88
ATOM 446 O STP 10 -4.651 25.988 -4.696 0.00 3.69
ATOM 447 C STP 10 -7.974 28.645 -3.578 0.00 3.47
ATOM 448 C STP 10 -8.323 29.165 -2.133 0.00 3.72
ATOM 449 C STP 10 -8.184 29.292 -2.256 0.00 3.80
ATOM 450 O STP 10 -3.239 27.522 -3.891 0.00 4.28
ATOM 451 O STP 10 -3.907 27.128 -4.209 0.00 4.21
ATOM 452 O STP 10 -3.806 27.560 -3.834 0.00 4.29
ATOM 453 O STP 10 -4.893 27.627 -4.469 0.00 3.89
ATOM 454 C STP 10 -5.139 27.800 -4.734 0.00 3.68
ATOM 455 O STP 10 -5.273 28.169 -4.317 0.00 3.91
ATOM 456 O STP 10 -5.823 28.619 -4.131 0.00 3.90
ATOM 457 O STP 10 -5.652 28.682 -4.047 0.00 3.96
ATOM 458 O STP 10 -5.432 28.334 -4.260 0.00 3.92
ATOM 459 O STP 10 -5.341 28.225 -4.374 0.00 3.87
ATOM 460 O STP 10 -5.339 28.167 -4.487 0.00 3.80
ATOM 461 O STP 10 -8.241 29.256 -2.047 0.00 3.78
ATOM 462 O STP 10 -8.100 29.396 -2.072 0.00 3.88
ATOM 463 O STP 10 -7.723 29.276 -1.312 0.00 3.76
ATOM 464 O STP 11 -32.773 34.115 -20.780 0.00 4.33
ATOM 465 O STP 11 -33.387 34.403 -21.034 0.00 4.60
ATOM 466 O STP 11 -33.575 34.037 -20.892 0.00 4.29
ATOM 467 O STP 11 -33.742 33.608 -20.716 0.00 3.93
ATOM 468 O STP 11 -33.171 33.527 -20.570 0.00 3.80
ATOM 469 O STP 11 -33.969 33.116 -20.738 0.00 3.52
ATOM 470 O STP 11 -31.494 35.309 -18.088 0.00 4.12
ATOM 471 C STP 11 -30.455 35.834 -21.320 0.00 3.72
ATOM 472 C STP 11 -30.112 35.935 -21.542 0.00 3.47
ATOM 473 C STP 11 -30.022 37.478 -21.779 0.00 3.57
ATOM 474 C STP 11 -30.957 34.720 -18.561 0.00 3.91
ATOM 475 C STP 11 -32.268 34.472 -20.605 0.00 4.51
ATOM 476 C STP 11 -32.139 34.382 -20.354 0.00 4.31
ATOM 477 C STP 11 -31.946 33.287 -20.760 0.00 3.64
ATOM 478 C STP 11 -31.931 33.248 -20.754 0.00 3.61
ATOM 479 C STP 11 -31.931 33.261 -20.768 0.00 3.62
ATOM 480 C STP 11 -31.670 35.174 -20.773 0.00 4.63
ATOM 481 C STP 11 -31.769 35.040 -19.746 0.00 4.47
ATOM 482 C STP 11 -31.657 34.971 -20.943 0.00 4.51
ATOM 483 C STP 11 -31.661 34.968 -20.944 0.00 4.51
ATOM 484 C STP 11 -31.653 34.961 -20.949 0.00 4.50
ATOM 485 O STP 11 -29.766 34.779 -16.715 0.00 3.73
ATOM 486 O STP 11 -29.606 34.509 -16.707 0.00 3.59
ATOM 487 O STP 11 -29.480 34.265 -16.806 0.00 3.48
ATOM 488 C STP 11 -29.857 34.390 -17.669 0.00 3.59
ATOM 489 O STP 11 -29.690 34.487 -17.223 0.00 3.61
ATOM 490 C STP 12 -15.442 37.911 -2.407 0.00 3.72
ATOM 491 O STP 12 -15.006 39.456 -1.304 0.00 4.20
ATOM 492 O STP 12 -15.006 37.961 -2.689 0.00 3.78
ATOM 493 C STP 12 -14.514 37.594 -2.855 0.00 3.57
ATOM 494 C STP 12 -15.590 38.873 -1.368 0.00 3.93
ATOM 495 O STP 12 -15.460 38.965 -1.418 0.00 3.97
ATOM 496 C STP 12 -15.566 38.698 -1.585 0.00 3.87
ATOM 497 C STP 12 -17.500 37.979 -1.045 0.00 3.62
ATOM 498 C STP 12 -16.719 37.506 -2.135 0.00 3.48
ATOM 499 C STP 12 -16.037 37.786 -2.295 0.00 3.60
ATOM 500 O STP 12 -18.894 35.204 -0.942 0.00 3.64
ATOM 501 C STP 12 -18.513 35.235 -1.351 0.00 3.44
ATOM 502 O STP 12 -18.622 35.273 -1.317 0.00 3.52
ATOM 503 C STP 12 -18.151 36.484 -1.695 0.00 3.52
ATOM 504 C STP 12 -18.210 36.452 -1.668 0.00 3.54
ATOM 505 O STP 12 -18.908 35.181 -0.961 0.00 3.62
ATOM 506 O STP 12 -18.721 35.095 -1.468 0.00 3.40
ATOM 507 O STP 12 -14.969 37.796 -3.529 0.00 3.54
ATOM 508 O STP 12 -14.710 37.625 -3.485 0.00 3.46
ATOM 509 O STP 13 -22.285 0.217 -27.442 0.00 4.42
ATOM 510 O STP 13 -23.297 1.032 -25.755 0.00 3.83
ATOM 511 C STP 13 -23.243 1.324 -25.669 0.00 3.76
ATOM 512 O STP 13 -25.309 0.428 -20.984 0.00 3.64
ATOM 513 C STP 13 -23.617 2.000 -25.055 0.00 3.72
ATOM 514 C STP 13 -23.732 2.401 -24.671 0.00 3.72
ATOM 515 O STP 13 -23.725 2.627 -24.642 0.00 3.64
ATOM 516 O STP 13 -24.177 1.988 -24.593 0.00 3.87
ATOM 517 O STP 13 -24.219 1.996 -24.578 0.00 3.87
ATOM 518 O STP 13 -24.649 1.498 -24.419 0.00 4.07
ATOM 519 O STP 13 -25.515 1.414 -24.123 0.00 4.28
ATOM 520 O STP 13 -24.519 0.563 -22.665 0.00 3.48
ATOM 521 O STP 13 -25.310 0.428 -20.985 0.00 3.64
ATOM 522 O STP 13 -26.236 1.174 -20.562 0.00 3.81
ATOM 523 O STP 13 -26.162 0.678 -20.824 0.00 4.03
ATOM 524 O STP 13 -25.312 0.428 -20.985 0.00 3.64
ATOM 525 O STP 13 -26.628 0.575 -21.367 0.00 4.45
ATOM 526 O STP 14 -24.689 16.794 -27.761 0.00 3.57
ATOM 527 O STP 14 -24.711 16.745 -28.071 0.00 3.69
ATOM 528 O STP 14 -26.158 16.819 -25.952 0.00 3.43
ATOM 529 O STP 14 -26.165 16.850 -25.925 0.00 3.41
ATOM 530 O STP 14 -26.034 16.920 -26.562 0.00 3.52
ATOM 531 O STP 14 -27.340 15.573 -29.435 0.00 4.65
ATOM 532 C STP 14 -26.415 16.489 -28.570 0.00 4.12
ATOM 533 O STP 14 -26.269 16.636 -28.345 0.00 4.04
ATOM 534 C STP 14 -29.254 18.349 -30.528 0.00 4.35
ATOM 535 C STP 14 -30.103 18.989 -29.937 0.00 3.92
ATOM 536 O STP 14 -24.355 13.445 -31.028 0.00 3.99
ATOM 537 O STP 14 -24.398 14.737 -29.458 0.00 3.61
ATOM 538 O STP 14 -26.992 15.466 -29.559 0.00 4.53
ATOM 539 O STP 14 -25.549 14.672 -29.740 0.00 3.92
ATOM 540 O STP 14 -25.753 16.306 -28.785 0.00 3.93
ATOM 541 O STP 14 -24.470 16.514 -28.388 0.00 3.71
ATOM 542 O STP 14 -23.705 15.947 -28.573 0.00 3.59
ATOM 543 C STP 14 -29.017 18.642 -30.397 0.00 4.11
ATOM 544 C STP 14 -28.955 18.888 -30.257 0.00 3.92
ATOM 545 C STP 14 -26.650 16.930 -28.689 0.00 3.86
ATOM 546 C STP 14 -27.584 17.560 -29.331 0.00 3.64
ATOM 547 C STP 14 -26.432 16.944 -28.427 0.00 3.85
ATOM 548 C STP 14 -26.486 17.068 -28.403 0.00 3.75
ATOM 549 C STP 15 -7.805 -2.580 -9.667 0.00 3.72
ATOM 550 C STP 15 -7.450 -0.955 -8.787 0.00 4.12
ATOM 551 C STP 15 -6.346 3.629 -10.807 0.00 3.53
ATOM 552 C STP 15 -5.333 -0.285 -7.550 0.00 4.47
ATOM 553 C STP 15 -5.496 0.252 -8.739 0.00 4.67
ATOM 554 C STP 15 -6.893 -0.737 -8.586 0.00 4.52
ATOM 555 C STP 15 -7.714 -0.625 -7.962 0.00 3.86
ATOM 556 O STP 15 -7.722 -0.622 -7.957 0.00 3.86
ATOM 557 O STP 15 -7.398 -0.732 -6.857 0.00 3.55
ATOM 558 C STP 15 -6.861 -0.941 -7.294 0.00 4.05
ATOM 559 C STP 15 -6.920 -0.918 -7.208 0.00 3.98
ATOM 560 C STP 15 -6.847 -0.045 -8.911 0.00 4.29
ATOM 561 O STP 15 -7.441 0.460 -9.498 0.00 3.62
ATOM 562 C STP 15 -6.407 3.555 -10.790 0.00 3.47
ATOM 563 O STP 15 -7.035 0.853 -9.131 0.00 3.93
ATOM 564 O STP 15 -7.398 1.450 -9.081 0.00 3.56
ATOM 565 C STP 15 -6.549 2.114 -9.532 0.00 3.73
ATOM 566 C STP 15 -6.896 1.140 -9.166 0.00 3.90
ATOM 567 C STP 15 -7.316 1.484 -9.098 0.00 3.59
ATOM 568 C STP 16 -16.981 37.170 -26.804 0.00 3.56
ATOM 569 O STP 16 -16.598 37.711 -27.929 0.00 4.60
ATOM 570 C STP 16 -17.339 36.655 -29.263 0.00 4.32
ATOM 571 O STP 16 -17.319 36.997 -29.826 0.00 4.59
ATOM 572 O STP 16 -18.259 35.930 -29.015 0.00 3.56
ATOM 573 O STP 16 -16.674 37.606 -27.991 0.00 4.55
ATOM 574 O STP 16 -16.768 37.530 -28.195 0.00 4.52
ATOM 575 O STP 16 -16.690 37.514 -27.959 0.00 4.50
ATOM 576 O STP 16 -17.102 36.757 -27.561 0.00 3.83
ATOM 577 O STP 16 -17.896 35.630 -28.457 0.00 3.51
ATOM 578 O STP 16 -17.544 36.352 -28.965 0.00 4.05
ATOM 579 O STP 16 -17.066 36.367 -28.053 0.00 3.99
ATOM 580 C STP 16 -17.276 36.601 -28.855 0.00 4.22
ATOM 581 O STP 16 -17.156 36.206 -27.962 0.00 3.87
ATOM 582 O STP 16 -17.279 36.105 -27.717 0.00 3.67
TER
END

2
tests/reference_output/6X3P_out/pockets/pocket10_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 10:
6 - Hydrophobicity Score : 27.4444
7 - Polarity Score : 4
8 - Amino Acid based volume Score : 2.7778
9 - Pocket volume (Monte Carlo) : 301.9837
9 - Pocket volume (Monte Carlo) : 308.0612
10 -Pocket volume (convex hull) : 11.0654
11 - Charge Score : 0
12 - Local hydrophobic density Score : 3.0000

2
tests/reference_output/6X3P_out/pockets/pocket10_atm.pdb
View File

@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2358
HEADER 6 - Hydrophobicity Score : 27.4444
HEADER 7 - Polarity Score : 4
HEADER 8 - Amino Acid based volume Score : 2.7778
HEADER 9 - Pocket volume (Monte Carlo) : 301.9837
HEADER 9 - Pocket volume (Monte Carlo) : 308.0612
HEADER 10 - Pocket volume (convex hull) : 11.0654
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 3.0000

2
tests/reference_output/6X3P_out/pockets/pocket10_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2358
HEADER 6 - Hydrophobicity Score : 27.4444
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 2.7778
HEADER 9 - Real volume (approximation) : 301.9837
HEADER 9 - Real volume (approximation) : 308.0612
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 3.0000
HEADER 12 - Number of apolar alpha sphere : 4

4
tests/reference_output/6X3P_out/pockets/pocket11_atm.cif
View File

@@ -7,7 +7,7 @@ It represents the atoms contacted by the voronoi vertices of the pocket.
Information about the pocket 11:
0 - Pocket Score : -0.0363
1 - Drug Score : 0.0024
1 - Drug Score : 0.0021
2 - Number of alpha spheres : 26
3 - Mean alpha-sphere radius : 3.9837
4 - Mean alpha-sphere Solvent Acc. : 0.6812
@@ -15,7 +15,7 @@ Information about the pocket 11:
6 - Hydrophobicity Score : 11.0000
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 3.7143
9 - Pocket volume (Monte Carlo) : 271.8812
9 - Pocket volume (Monte Carlo) : 260.9850
10 -Pocket volume (convex hull) : 16.9759
11 - Charge Score : 0
12 - Local hydrophobic density Score : 14.0000

4
tests/reference_output/6X3P_out/pockets/pocket11_atm.pdb
View File

@@ -4,7 +4,7 @@ HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 11:
HEADER 0 - Pocket Score : -0.0363
HEADER 1 - Drug Score : 0.0024
HEADER 1 - Drug Score : 0.0021
HEADER 2 - Number of alpha spheres : 26
HEADER 3 - Mean alpha-sphere radius : 3.9837
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6812
@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.1184
HEADER 6 - Hydrophobicity Score : 11.0000
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 3.7143
HEADER 9 - Pocket volume (Monte Carlo) : 271.8812
HEADER 9 - Pocket volume (Monte Carlo) : 260.9850
HEADER 10 - Pocket volume (convex hull) : 16.9759
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 14.0000

4
tests/reference_output/6X3P_out/pockets/pocket11_vert.pqr
View File

@@ -5,7 +5,7 @@ HEADER algorithm.
HEADER
HEADER Information about the pocket 11:
HEADER 0 - Pocket Score : -0.0363
HEADER 1 - Drug Score : 0.0024
HEADER 1 - Drug Score : 0.0021
HEADER 2 - Number of V. Vertices : 26
HEADER 3 - Mean alpha-sphere radius : 3.9837
HEADER 4 - Mean alpha-sphere SA : 0.6812
@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1184
HEADER 6 - Hydrophobicity Score : 11.0000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 3.7143
HEADER 9 - Real volume (approximation) : 271.8812
HEADER 9 - Real volume (approximation) : 260.9850
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 14.0000
HEADER 12 - Number of apolar alpha sphere : 15

4
tests/reference_output/6X3P_out/pockets/pocket12_atm.cif
View File

@@ -7,7 +7,7 @@ It represents the atoms contacted by the voronoi vertices of the pocket.
Information about the pocket 12:
0 - Pocket Score : -0.0385
1 - Drug Score : 0.0013
1 - Drug Score : 0.0012
2 - Number of alpha spheres : 19
3 - Mean alpha-sphere radius : 3.6552
4 - Mean alpha-sphere Solvent Acc. : 0.4502
@@ -15,7 +15,7 @@ Information about the pocket 12:
6 - Hydrophobicity Score : 17.6667
7 - Polarity Score : 2
8 - Amino Acid based volume Score : 3.8333
9 - Pocket volume (Monte Carlo) : 170.7642
9 - Pocket volume (Monte Carlo) : 173.2768
10 -Pocket volume (convex hull) : 5.0600
11 - Charge Score : -2
12 - Local hydrophobic density Score : 9.0000

4
tests/reference_output/6X3P_out/pockets/pocket12_atm.pdb
View File

@@ -4,7 +4,7 @@ HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 12:
HEADER 0 - Pocket Score : -0.0385
HEADER 1 - Drug Score : 0.0013
HEADER 1 - Drug Score : 0.0012
HEADER 2 - Number of alpha spheres : 19
HEADER 3 - Mean alpha-sphere radius : 3.6552
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4502
@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.3419
HEADER 6 - Hydrophobicity Score : 17.6667
HEADER 7 - Polarity Score : 2
HEADER 8 - Amino Acid based volume Score : 3.8333
HEADER 9 - Pocket volume (Monte Carlo) : 170.7642
HEADER 9 - Pocket volume (Monte Carlo) : 173.2768
HEADER 10 - Pocket volume (convex hull) : 5.0600
HEADER 11 - Charge Score : -2
HEADER 12 - Local hydrophobic density Score : 9.0000

4
tests/reference_output/6X3P_out/pockets/pocket12_vert.pqr
View File

@@ -5,7 +5,7 @@ HEADER algorithm.
HEADER
HEADER Information about the pocket 12:
HEADER 0 - Pocket Score : -0.0385
HEADER 1 - Drug Score : 0.0013
HEADER 1 - Drug Score : 0.0012
HEADER 2 - Number of V. Vertices : 19
HEADER 3 - Mean alpha-sphere radius : 3.6552
HEADER 4 - Mean alpha-sphere SA : 0.4502
@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3419
HEADER 6 - Hydrophobicity Score : 17.6667
HEADER 7 - Polarity Score : 2
HEADER 8 - Volume Score : 3.8333
HEADER 9 - Real volume (approximation) : 170.7642
HEADER 9 - Real volume (approximation) : 173.2768
HEADER 10 - Charge Score : -2
HEADER 11 - Local hydrophobic density Score : 9.0000
HEADER 12 - Number of apolar alpha sphere : 10

2
tests/reference_output/6X3P_out/pockets/pocket13_atm.cif
View File

@@ -15,7 +15,7 @@ Information about the pocket 13:
6 - Hydrophobicity Score : 4.3333
7 - Polarity Score : 5
8 - Amino Acid based volume Score : 4.3333
9 - Pocket volume (Monte Carlo) : 281.5050
9 - Pocket volume (Monte Carlo) : 284.0857
10 -Pocket volume (convex hull) : 7.5117
11 - Charge Score : -3
12 - Local hydrophobic density Score : 2.0000

2
tests/reference_output/6X3P_out/pockets/pocket13_atm.pdb
View File

@@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.1307
HEADER 6 - Hydrophobicity Score : 4.3333
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.3333
HEADER 9 - Pocket volume (Monte Carlo) : 281.5050
HEADER 9 - Pocket volume (Monte Carlo) : 284.0857
HEADER 10 - Pocket volume (convex hull) : 7.5117
HEADER 11 - Charge Score : -3
HEADER 12 - Local hydrophobic density Score : 2.0000

2
tests/reference_output/6X3P_out/pockets/pocket13_vert.pqr
View File

@@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1307
HEADER 6 - Hydrophobicity Score : 4.3333
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.3333
HEADER 9 - Real volume (approximation) : 281.5050
HEADER 9 - Real volume (approximation) : 284.0857
HEADER 10 - Charge Score : -3
HEADER 11 - Local hydrophobic density Score : 2.0000
HEADER 12 - Number of apolar alpha sphere : 3

4
tests/reference_output/6X3P_out/pockets/pocket14_atm.cif
View File

@@ -7,7 +7,7 @@ It represents the atoms contacted by the voronoi vertices of the pocket.
Information about the pocket 14:
0 - Pocket Score : -0.0741
1 - Drug Score : 0.0004
1 - Drug Score : 0.0003
2 - Number of alpha spheres : 23
3 - Mean alpha-sphere radius : 3.8745
4 - Mean alpha-sphere Solvent Acc. : 0.5032
@@ -15,7 +15,7 @@ Information about the pocket 14:
6 - Hydrophobicity Score : 2.6250
7 - Polarity Score : 6
8 - Amino Acid based volume Score : 4.0000
9 - Pocket volume (Monte Carlo) : 316.7634
9 - Pocket volume (Monte Carlo) : 319.2581
10 -Pocket volume (convex hull) : 21.3999
11 - Charge Score : -2
12 - Local hydrophobic density Score : 8.0000

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