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cpp20
pymol-open-source/testing/data/example.pqr
Thomas Holder 04fe789bab more file i/o
2014-09-24 16:42:50 -04:00

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REMARK 1 PQR file generated by PDB2PQR (Version 1.8)
REMARK 1
REMARK 1 Forcefield Used: AMBER
REMARK 1
REMARK 5
REMARK 6 Total charge on this protein: 1.0000 e
REMARK 6
ATOM 1 N ASP 242 42.350 51.100 25.530 0.0782 1.8240
ATOM 2 CA ASP 242 42.830 52.400 25.110 0.0292 1.9080
ATOM 3 C ASP 242 41.710 53.070 24.300 0.5621 1.9080
ATOM 4 O ASP 242 40.590 52.560 24.200 -0.5889 1.6612
ATOM 5 CB ASP 242 44.170 52.240 24.350 -0.0235 1.9080
ATOM 6 CG ASP 242 44.190 51.410 23.060 0.8194 1.9080
ATOM 7 OD1 ASP 242 45.240 51.080 22.600 -0.8084 1.6612
ATOM 8 OD2 ASP 242 43.060 51.260 22.440 -0.8084 1.6612
ATOM 9 H ASP 242 41.780 50.630 24.840 0.2200 0.6000
ATOM 10 H2 ASP 242 43.085 50.441 25.745 0.2200 0.6000
ATOM 11 H3 ASP 242 41.776 51.123 26.362 0.2200 0.6000
ATOM 12 HA ASP 242 42.963 52.954 25.925 0.1141 1.1000
ATOM 13 HB3 ASP 242 44.837 51.832 24.998 -0.0169 1.4870
ATOM 14 HB2 ASP 242 44.504 53.174 24.129 -0.0169 1.4870
ATOM 15 N SER 243 42.040 54.200 23.670 -0.4157 1.8240
ATOM 16 CA SER 243 41.170 54.930 22.750 -0.0249 1.9080
ATOM 17 C SER 243 40.720 54.090 21.560 0.5973 1.9080
ATOM 18 O SER 243 39.590 54.240 21.100 -0.5679 1.6612
ATOM 19 CB SER 243 41.940 56.150 22.200 0.2117 1.9080
ATOM 20 OG SER 243 42.190 57.160 23.160 -0.6546 1.7210
ATOM 21 H SER 243 42.970 54.560 23.820 0.2719 0.6000
ATOM 22 HA SER 243 40.341 55.211 23.263 0.0843 1.3870
ATOM 23 HB3 SER 243 41.404 56.544 21.443 0.0352 1.3870
ATOM 24 HB2 SER 243 42.819 55.826 21.830 0.0352 1.3870
ATOM 25 HG SER 243 41.735 56.925 24.018 0.4275 0.0000
ATOM 26 N LYS 244 41.590 53.190 21.070 -0.3479 1.8240
ATOM 27 CA LYS 244 41.290 52.330 19.950 -0.2400 1.9080
ATOM 28 C LYS 244 40.230 51.290 20.350 0.7341 1.9080
ATOM 29 O LYS 244 39.300 51.060 19.580 -0.5894 1.6612
ATOM 30 CB LYS 244 42.540 51.610 19.410 -0.0094 1.9080
ATOM 31 CG LYS 244 42.390 51.240 17.920 0.0187 1.9080
ATOM 32 CD LYS 244 43.490 50.400 17.340 -0.0479 1.9080
ATOM 33 CE LYS 244 43.120 49.890 15.940 -0.0143 1.9080
ATOM 34 NZ LYS 244 44.330 49.800 15.120 -0.3854 1.8240
ATOM 35 H LYS 244 42.410 52.930 21.620 0.2747 0.6000
ATOM 36 HZ1 LYS 244 44.080 49.430 14.200 0.3400 0.6000
ATOM 37 HZ2 LYS 244 44.700 50.730 15.030 0.3400 0.6000
ATOM 38 HZ3 LYS 244 44.990 49.190 15.580 0.3400 0.6000
ATOM 39 HA LYS 244 40.920 52.878 19.194 0.1426 1.3870
ATOM 40 HE2 LYS 244 42.701 48.993 16.035 0.1135 1.1000
ATOM 41 HE3 LYS 244 42.476 50.530 15.534 0.1135 1.1000
ATOM 42 HG2 LYS 244 41.501 50.754 17.809 0.0103 1.4870
ATOM 43 HG3 LYS 244 42.313 52.107 17.390 0.0103 1.4870
ATOM 44 HD3 LYS 244 43.650 49.609 17.921 0.0621 1.4870
ATOM 45 HD2 LYS 244 44.319 50.944 17.258 0.0621 1.4870
ATOM 46 HB3 LYS 244 42.666 50.777 19.922 0.0362 1.4870
ATOM 47 HB2 LYS 244 43.312 52.215 19.499 0.0362 1.4870
ATOM 48 N PHE 245 40.360 50.690 21.540 -0.4157 1.8240
ATOM 49 CA PHE 245 39.410 49.740 22.120 -0.0024 1.9080
ATOM 50 C PHE 245 37.990 50.320 22.170 0.5973 1.9080
ATOM 51 O PHE 245 37.060 49.700 21.660 -0.5679 1.6612
ATOM 52 CB PHE 245 39.890 49.270 23.510 -0.0343 1.9080
ATOM 53 CG PHE 245 39.000 48.260 24.210 0.0118 1.9080
ATOM 54 CD1 PHE 245 37.970 48.690 25.070 -0.1256 1.9080
ATOM 55 CD2 PHE 245 39.150 46.890 23.950 -0.1256 1.9080
ATOM 56 CE1 PHE 245 37.080 47.750 25.630 -0.1704 1.9080
ATOM 57 CE2 PHE 245 38.260 45.950 24.510 -0.1704 1.9080
ATOM 58 CZ PHE 245 37.210 46.390 25.340 -0.1072 1.9080
ATOM 59 H PHE 245 41.200 50.940 22.080 0.2719 0.6000
ATOM 60 HZ PHE 245 36.565 45.734 25.716 0.1297 1.4590
ATOM 61 HA PHE 245 39.374 48.945 21.502 0.0978 1.3870
ATOM 62 HE1 PHE 245 36.351 48.074 26.242 0.1430 1.4590
ATOM 63 HE2 PHE 245 38.380 44.972 24.315 0.1430 1.4590
ATOM 64 HD2 PHE 245 39.889 46.575 23.365 0.1330 1.4590
ATOM 65 HD1 PHE 245 37.866 49.645 25.282 0.1330 1.4590
ATOM 66 HB3 PHE 245 39.953 50.073 24.093 0.0295 1.4870
ATOM 67 HB2 PHE 245 40.786 48.855 23.393 0.0295 1.4870
ATOM 68 N TYR 246 37.830 51.530 22.730 -0.4157 1.8240
ATOM 69 CA TYR 246 36.530 52.190 22.880 -0.0014 1.9080
ATOM 70 C TYR 246 35.830 52.470 21.570 0.5973 1.9080
ATOM 71 O TYR 246 34.630 52.270 21.440 -0.5679 1.6612
ATOM 72 CB TYR 246 36.660 53.520 23.630 -0.0152 1.9080
ATOM 73 CG TYR 246 37.020 53.340 25.080 -0.0011 1.9080
ATOM 74 CD1 TYR 246 38.220 53.820 25.620 -0.1906 1.9080
ATOM 75 CD2 TYR 246 36.170 52.550 25.860 -0.1906 1.9080
ATOM 76 CE1 TYR 246 38.570 53.510 26.950 -0.2341 1.9080
ATOM 77 CE2 TYR 246 36.580 52.140 27.130 -0.2341 1.9080
ATOM 78 CZ TYR 246 37.750 52.660 27.700 0.3226 1.9080
ATOM 79 OH TYR 246 38.070 52.380 28.990 -0.5579 1.7210
ATOM 80 H TYR 246 38.650 51.970 23.120 0.2719 0.6000
ATOM 81 HA TYR 246 35.935 51.578 23.437 0.0876 1.3870
ATOM 82 HE1 TYR 246 39.395 53.896 27.350 0.1656 1.4590
ATOM 83 HE2 TYR 246 36.038 51.470 27.640 0.1656 1.4590
ATOM 84 HD2 TYR 246 35.285 52.284 25.516 0.1699 1.4590
ATOM 85 HD1 TYR 246 38.828 54.377 25.073 0.1699 1.4590
ATOM 86 HB3 TYR 246 35.787 53.991 23.578 0.0295 1.4870
ATOM 87 HB2 TYR 246 37.372 54.055 23.191 0.0295 1.4870
ATOM 88 HH TYR 246 37.550 51.583 29.300 0.3992 0.0000
ATOM 89 N LYS 247 36.610 52.950 20.600 -0.3479 1.8240
ATOM 90 CA LYS 247 36.160 53.180 19.240 -0.2400 1.9080
ATOM 91 C LYS 247 35.730 51.860 18.580 0.7341 1.9080
ATOM 92 O LYS 247 34.680 51.830 17.950 -0.5894 1.6612
ATOM 93 CB LYS 247 37.320 53.840 18.480 -0.0094 1.9080
ATOM 94 CG LYS 247 36.960 54.230 17.040 0.0187 1.9080
ATOM 95 CD LYS 247 38.130 54.420 16.100 -0.0479 1.9080
ATOM 96 CE LYS 247 37.930 55.430 14.990 -0.0143 1.9080
ATOM 97 NZ LYS 247 39.250 55.980 14.710 -0.3854 1.8240
ATOM 98 H LYS 247 37.600 53.070 20.800 0.2747 0.6000
ATOM 99 HZ1 LYS 247 39.130 56.780 14.100 0.3400 0.6000
ATOM 100 HZ2 LYS 247 39.670 56.310 15.560 0.3400 0.6000
ATOM 101 HZ3 LYS 247 39.810 55.280 14.230 0.3400 0.6000
ATOM 102 HA LYS 247 35.367 53.799 19.252 0.1426 1.3870
ATOM 103 HE2 LYS 247 37.577 54.967 14.197 0.1135 1.1000
ATOM 104 HE3 LYS 247 37.325 56.138 15.307 0.1135 1.1000
ATOM 105 HG2 LYS 247 36.347 53.511 16.661 0.0103 1.4870
ATOM 106 HG3 LYS 247 36.418 55.091 17.070 0.0103 1.4870
ATOM 107 HD3 LYS 247 38.354 53.525 15.677 0.0621 1.4870
ATOM 108 HD2 LYS 247 38.939 54.703 16.645 0.0621 1.4870
ATOM 109 HB3 LYS 247 38.077 53.197 18.447 0.0362 1.4870
ATOM 110 HB2 LYS 247 37.584 54.664 18.967 0.0362 1.4870
ATOM 111 N MET 248 36.520 50.780 18.730 -0.4157 1.8240
ATOM 112 CA MET 248 36.250 49.500 18.090 -0.0237 1.9080
ATOM 113 C MET 248 35.000 48.820 18.650 0.5973 1.9080
ATOM 114 O MET 248 34.180 48.320 17.880 -0.5679 1.6612
ATOM 115 CB MET 248 37.470 48.570 18.200 0.0342 1.9080
ATOM 116 CG MET 248 38.530 48.940 17.150 0.0018 1.9080
ATOM 117 SD MET 248 39.970 47.840 17.070 -0.2737 2.0000
ATOM 118 CE MET 248 40.700 48.070 18.700 -0.0536 1.9080
ATOM 119 H MET 248 37.370 50.870 19.270 0.2719 0.6000
ATOM 120 HG2 MET 248 38.058 48.990 16.228 0.0440 1.3870
ATOM 121 HE1 MET 248 40.353 48.917 19.102 0.0684 1.3870
ATOM 122 HE2 MET 248 40.455 47.297 19.284 0.0684 1.3870
ATOM 123 HE3 MET 248 41.694 48.123 18.613 0.0684 1.3870
ATOM 124 HB2 MET 248 37.874 48.666 19.100 0.0241 1.4870
ATOM 125 HG3 MET 248 38.827 49.917 17.330 0.0440 1.3870
ATOM 126 HA MET 248 36.095 49.666 17.104 0.0880 1.3870
ATOM 127 HB3 MET 248 37.183 47.634 18.039 0.0241 1.4870
ATOM 128 N ILE 249 34.810 48.820 19.980 -0.4157 1.8240
ATOM 129 CA ILE 249 33.580 48.310 20.590 -0.0597 1.9080
ATOM 130 C ILE 249 32.340 49.080 20.080 0.5973 1.9080
ATOM 131 O ILE 249 31.320 48.450 19.790 -0.5679 1.6612
ATOM 132 CB ILE 249 33.700 48.290 22.140 0.1303 1.9080
ATOM 133 CG1 ILE 249 34.830 47.350 22.620 -0.0430 1.9080
ATOM 134 CG2 ILE 249 32.400 47.900 22.880 -0.3204 1.9080
ATOM 135 CD1 ILE 249 34.600 45.870 22.320 -0.0660 1.9080
ATOM 136 H ILE 249 35.510 49.240 20.570 0.2719 0.6000
ATOM 137 HA ILE 249 33.473 47.365 20.269 0.0869 1.3870
ATOM 138 HG22 ILE 249 32.553 48.006 23.857 0.0882 1.4870
ATOM 139 HG21 ILE 249 31.673 48.504 22.572 0.0882 1.4870
ATOM 140 HB ILE 249 33.924 49.214 22.440 0.0187 1.4870
ATOM 141 HG12 ILE 249 35.682 47.639 22.184 0.0236 1.4870
ATOM 142 HG13 ILE 249 34.926 47.463 23.609 0.0236 1.4870
ATOM 143 HD13 ILE 249 34.517 45.748 21.334 0.0186 1.4870
ATOM 144 HD12 ILE 249 35.375 45.346 22.664 0.0186 1.4870
ATOM 145 HG23 ILE 249 32.187 46.954 22.659 0.0882 1.4870
ATOM 146 HD11 ILE 249 33.762 45.574 22.771 0.0186 1.4870
ATOM 147 N LYS 250 32.480 50.410 19.900 -0.3479 1.8240
ATOM 148 CA LYS 250 31.420 51.300 19.430 -0.2400 1.9080
ATOM 149 C LYS 250 31.170 51.110 17.930 0.7341 1.9080
ATOM 150 O LYS 250 30.030 51.180 17.490 -0.5894 1.6612
ATOM 151 CB LYS 250 31.830 52.770 19.720 -0.0094 1.9080
ATOM 152 CG LYS 250 30.640 53.730 19.880 0.0187 1.9080
ATOM 153 CD LYS 250 31.070 55.090 20.430 -0.0479 1.9080
ATOM 154 CE LYS 250 30.020 56.190 20.240 -0.0143 1.9080
ATOM 155 NZ LYS 250 30.520 57.250 19.340 -0.3854 1.8240
ATOM 156 H LYS 250 33.340 50.840 20.210 0.2747 0.6000
ATOM 157 HZ1 LYS 250 29.770 57.870 19.090 0.3400 0.6000
ATOM 158 HZ2 LYS 250 31.280 57.770 19.750 0.3400 0.6000
ATOM 159 HZ3 LYS 250 30.830 56.820 18.480 0.3400 0.6000
ATOM 160 HA LYS 250 30.570 51.087 19.925 0.1426 1.3870
ATOM 161 HE2 LYS 250 29.196 55.778 19.851 0.1135 1.1000
ATOM 162 HE3 LYS 250 29.805 56.581 21.135 0.1135 1.1000
ATOM 163 HG2 LYS 250 30.213 53.863 18.986 0.0103 1.4870
ATOM 164 HG3 LYS 250 29.979 53.321 20.508 0.0103 1.4870
ATOM 165 HD3 LYS 250 31.910 55.375 19.964 0.0621 1.4870
ATOM 166 HD2 LYS 250 31.252 54.997 21.411 0.0621 1.4870
ATOM 167 HB3 LYS 250 32.388 53.087 18.960 0.0362 1.4870
ATOM 168 HB2 LYS 250 32.355 52.780 20.563 0.0362 1.4870
ATOM 169 N GLU 251 32.210 50.800 17.150 -0.5163 1.8240
ATOM 170 CA GLU 251 32.100 50.440 15.740 0.0397 1.9080
ATOM 171 C GLU 251 31.330 49.130 15.560 0.5366 1.9080
ATOM 172 O GLU 251 30.610 48.990 14.570 -0.5819 1.6612
ATOM 173 CB GLU 251 33.500 50.240 15.130 0.0560 1.9080
ATOM 174 CG GLU 251 34.040 51.460 14.380 0.0136 1.9080
ATOM 175 CD GLU 251 35.570 51.480 14.240 0.8054 1.9080
ATOM 176 OE1 GLU 251 36.280 50.790 15.010 -0.8188 1.6612
ATOM 177 OE2 GLU 251 36.070 52.130 13.320 -0.8188 1.6612
ATOM 178 H GLU 251 33.140 50.810 17.560 0.2936 0.6000
ATOM 179 HG2 GLU 251 33.665 51.454 13.470 -0.0425 1.4870
ATOM 180 HA GLU 251 31.628 51.175 15.237 0.1105 1.3870
ATOM 181 HG3 GLU 251 33.783 52.269 14.879 -0.0425 1.4870
ATOM 182 HB3 GLU 251 33.442 49.499 14.488 -0.0173 1.4870
ATOM 183 HB2 GLU 251 34.121 50.047 15.868 -0.0173 1.4870
ATOM 184 N GLY 252 31.460 48.210 16.510 -0.3821 1.8240
ATOM 185 CA GLY 252 30.820 46.910 16.440 -0.2493 1.9080
ATOM 186 C GLY 252 31.770 45.740 16.580 0.7231 1.9080
ATOM 187 O GLY 252 31.320 44.610 16.440 -0.7855 1.6612
ATOM 188 H GLY 252 32.020 48.450 17.310 0.2681 0.6000
ATOM 189 OXT GLY 252 32.964 45.701 16.819 -0.7855 1.6612
ATOM 190 HA2 GLY 252 30.105 46.849 17.169 0.1056 1.3870
ATOM 191 HA3 GLY 252 30.320 46.830 15.551 0.1056 1.3870
TER
END
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