mirror of
https://github.com/schrodinger/pymol-open-source.git
synced 2026-06-05 20:14:24 +08:00
1285 lines
45 KiB
Plaintext
1285 lines
45 KiB
Plaintext
{
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s_m_m2io_version
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:::
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2.0.0
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}
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f_m_ct {
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s_m_title
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s_m_entry_id
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s_m_entry_name
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s_m_source_file
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i_m_source_file_index
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i_m_ct_format
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:::
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x_lines
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1
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x.1
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/tmp/x.pdb
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1
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2
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m_atom[60] {
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# First column is atom index #
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i_m_mmod_type
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r_m_x_coord
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r_m_y_coord
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r_m_z_coord
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i_m_residue_number
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s_m_mmod_res
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i_m_color
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s_m_pdb_residue_name
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s_m_pdb_atom_name
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i_m_atomic_number
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i_m_formal_charge
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s_m_color_rgb
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i_m_secondary_structure
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r_m_pdb_occupancy
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i_pdb_PDB_serial
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:::
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1 34 1.968000 -1.400000 -2.402000 1 A 38 "ALA " " N " 7 1 2F2FFF 0 1 1
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2 3 2.644000 -0.106000 -2.402000 1 A 10 "ALA " " CA " 6 0 1EE11E 0 1 2
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3 2 4.144000 -0.280000 -2.402000 1 A 10 "ALA " " C " 6 0 1EE11E 0 1 3
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4 15 4.878000 0.354000 -3.168000 1 A 75 "ALA " " O " 8 0 FF5757 0 1 4
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5 3 2.136000 0.686000 -1.185000 1 A 10 "ALA " " CB " 6 0 1EE11E 0 1 5
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6 44 2.514000 -2.332000 -2.402000 1 A 21 "ALA " " H " 1 0 FFFFFF 0 1 6
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7 41 2.376000 0.433000 -3.330000 1 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 7
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8 41 1.040000 0.836000 -1.221000 1 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 8
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9 41 2.360000 0.172000 -0.230000 1 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 9
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10 41 2.592000 1.691000 -1.128000 1 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 10
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11 25 4.750000 -1.234000 -1.461000 2 A 38 "ALA " " N " 7 0 2F2FFF 1 1 11
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12 3 6.190000 -1.180000 -1.696000 2 A 10 "ALA " " CA " 6 0 1EE11E 1 1 12
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13 2 6.515000 -1.493000 -3.137000 2 A 10 "ALA " " C " 6 0 1EE11E 1 1 13
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14 15 7.296000 -0.799000 -3.799000 2 A 75 "ALA " " O " 8 0 FF5757 1 1 14
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15 3 6.860000 -2.153000 -0.710000 2 A 10 "ALA " " CB " 6 0 1EE11E 1 1 15
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16 43 4.234000 -1.850000 -0.740000 2 A 21 "ALA " " H " 1 0 FFFFFF 1 1 16
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17 41 6.543000 -0.151000 -1.495000 2 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 17
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18 41 6.642000 -1.886000 0.342000 2 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 18
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19 41 6.519000 -3.196000 -0.856000 2 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 19
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20 41 7.960000 -2.153000 -0.816000 2 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 20
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21 25 5.882000 -2.657000 -3.773000 3 A 38 "ALA " " N " 7 0 2F2FFF 1 1 21
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22 3 6.384000 -2.698000 -5.144000 3 A 10 "ALA " " CA " 6 0 1EE11E 1 1 22
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23 2 6.090000 -1.404000 -5.865000 3 A 10 "ALA " " C " 6 0 1EE11E 1 1 23
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24 15 6.950000 -0.813000 -6.529000 3 A 75 "ALA " " O " 8 0 FF5757 1 1 24
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25 3 5.758000 -3.921000 -5.834000 3 A 10 "ALA " " CB " 6 0 1EE11E 1 1 25
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26 43 5.185000 -3.345000 -3.318000 3 A 21 "ALA " " H " 1 0 FFFFFF 1 1 26
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27 41 7.484000 -2.814000 -5.114000 3 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 27
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28 41 6.015000 -4.863000 -5.313000 3 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 28
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29 41 4.652000 -3.861000 -5.866000 3 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 29
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30 41 6.108000 -4.030000 -6.877000 3 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 30
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31 25 4.740000 -0.830000 -5.776000 4 A 38 "ALA " " N " 7 0 2F2FFF 1 1 31
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32 3 4.765000 0.399000 -6.564000 4 A 10 "ALA " " CA " 6 0 1EE11E 1 1 32
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33 2 5.836000 1.339000 -6.065000 4 A 10 "ALA " " C " 6 0 1EE11E 1 1 33
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34 15 6.624000 1.903000 -6.833000 4 A 75 "ALA " " O " 8 0 FF5757 1 1 34
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35 3 3.357000 1.016000 -6.510000 4 A 10 "ALA " " CB " 6 0 1EE11E 1 1 35
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36 43 3.897000 -1.236000 -5.235000 4 A 21 "ALA " " H " 1 0 FFFFFF 1 1 36
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37 41 5.015000 0.143000 -7.611000 4 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 37
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38 41 2.591000 0.328000 -6.915000 4 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 38
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39 41 3.051000 1.268000 -5.476000 4 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 39
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40 41 3.292000 1.947000 -7.104000 4 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 40
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41 25 5.944000 1.593000 -4.621000 5 A 38 "ALA " " N " 7 0 2F2FFF 1 1 41
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42 3 7.053000 2.527000 -4.451000 5 A 10 "ALA " " CA " 6 0 1EE11E 1 1 42
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43 2 8.325000 1.970000 -5.045000 5 A 10 "ALA " " C " 6 0 1EE11E 1 1 43
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44 15 9.056000 2.644000 -5.780000 5 A 75 "ALA " " O " 8 0 FF5757 1 1 44
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45 3 7.181000 2.832000 -2.949000 5 A 10 "ALA " " CB " 6 0 1EE11E 1 1 45
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46 43 5.327000 1.172000 -3.841000 5 A 21 "ALA " " H " 1 0 FFFFFF 1 1 46
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47 41 6.816000 3.459000 -4.998000 5 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 47
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48 41 6.253000 3.275000 -2.540000 5 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 48
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49 41 7.394000 1.922000 -2.355000 5 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 49
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50 41 7.993000 3.553000 -2.743000 5 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 50
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51 25 8.704000 0.582000 -4.741000 6 A 38 "ALA " " N " 7 0 2F2FFF 0 1 51
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52 3 9.958000 0.338000 -5.447000 6 A 10 "ALA " " CA " 6 0 1EE11E 0 1 52
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53 7 9.804000 0.592000 -6.928000 6 A 10 "ALA " " C " 6 0 1EE11E 0 1 53
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54 15 8.734000 0.968000 -7.421000 6 A 75 "ALA " " O " 8 0 FF5757 0 1 54
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55 3 10.398000 -1.103000 -5.133000 6 A 10 "ALA " " CB " 6 0 1EE11E 0 1 55
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56 43 8.163000 -0.116000 -4.120000 6 A 21 "ALA " " H " 1 0 FFFFFF 0 1 56
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57 41 10.720000 1.045000 -5.071000 6 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 57
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58 41 10.542000 -1.260000 -4.047000 6 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 58
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59 41 9.652000 -1.849000 -5.470000 6 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 59
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60 41 11.356000 -1.357000 -5.620000 6 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 60
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:::
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}
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m_bond[59] {
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# First column is bond index #
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i_m_from
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i_m_to
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i_m_order
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:::
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1 1 2 1
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2 1 6 1
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3 2 3 1
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4 2 5 1
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5 2 7 1
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6 3 4 2
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7 3 11 1
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8 5 8 1
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9 5 9 1
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10 5 10 1
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11 11 12 1
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12 11 16 1
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13 12 13 1
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14 12 15 1
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15 12 17 1
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16 13 14 2
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17 13 21 1
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18 15 18 1
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19 15 19 1
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20 15 20 1
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21 21 22 1
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22 21 26 1
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23 22 23 1
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24 22 25 1
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25 22 27 1
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26 23 24 2
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27 23 31 1
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28 25 28 1
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29 25 29 1
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30 25 30 1
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31 31 32 1
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32 31 36 1
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33 32 33 1
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34 32 35 1
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35 32 37 1
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36 33 34 2
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37 33 41 1
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38 35 38 1
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39 35 39 1
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40 35 40 1
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41 41 42 1
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42 41 46 1
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43 42 43 1
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44 42 45 1
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45 42 47 1
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46 43 44 2
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47 43 51 1
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48 45 48 1
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49 45 49 1
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50 45 50 1
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51 51 52 1
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52 51 56 1
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53 52 53 1
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54 52 55 1
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55 52 57 1
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56 53 54 2
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57 55 58 1
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58 55 59 1
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59 55 60 1
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:::
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}
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}
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f_m_ct {
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s_m_title
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s_m_entry_id
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s_m_entry_name
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s_m_source_file
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i_m_source_file_index
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i_m_ct_format
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:::
|
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x_sticks
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2
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x.1
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/tmp/x.pdb
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1
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2
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m_atom[60] {
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# First column is atom index #
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i_m_mmod_type
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r_m_x_coord
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r_m_y_coord
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r_m_z_coord
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i_m_residue_number
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s_m_mmod_res
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i_m_color
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s_m_pdb_residue_name
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s_m_pdb_atom_name
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i_m_atomic_number
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i_m_formal_charge
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s_m_color_rgb
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i_m_secondary_structure
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r_m_pdb_occupancy
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i_pdb_PDB_serial
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:::
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1 34 1.968000 -1.400000 -2.402000 1 A 38 "ALA " " N " 7 1 2F2FFF 0 1 1
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2 3 2.644000 -0.106000 -2.402000 1 A 10 "ALA " " CA " 6 0 1EE11E 0 1 2
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3 2 4.144000 -0.280000 -2.402000 1 A 10 "ALA " " C " 6 0 1EE11E 0 1 3
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4 15 4.878000 0.354000 -3.168000 1 A 75 "ALA " " O " 8 0 FF5757 0 1 4
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5 3 2.136000 0.686000 -1.185000 1 A 10 "ALA " " CB " 6 0 1EE11E 0 1 5
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6 44 2.514000 -2.332000 -2.402000 1 A 21 "ALA " " H " 1 0 FFFFFF 0 1 6
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7 41 2.376000 0.433000 -3.330000 1 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 7
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8 41 1.040000 0.836000 -1.221000 1 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 8
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9 41 2.360000 0.172000 -0.230000 1 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 9
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10 41 2.592000 1.691000 -1.128000 1 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 10
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11 25 4.750000 -1.234000 -1.461000 2 A 38 "ALA " " N " 7 0 2F2FFF 1 1 11
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12 3 6.190000 -1.180000 -1.696000 2 A 10 "ALA " " CA " 6 0 1EE11E 1 1 12
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13 2 6.515000 -1.493000 -3.137000 2 A 10 "ALA " " C " 6 0 1EE11E 1 1 13
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14 15 7.296000 -0.799000 -3.799000 2 A 75 "ALA " " O " 8 0 FF5757 1 1 14
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15 3 6.860000 -2.153000 -0.710000 2 A 10 "ALA " " CB " 6 0 1EE11E 1 1 15
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16 43 4.234000 -1.850000 -0.740000 2 A 21 "ALA " " H " 1 0 FFFFFF 1 1 16
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17 41 6.543000 -0.151000 -1.495000 2 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 17
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18 41 6.642000 -1.886000 0.342000 2 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 18
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19 41 6.519000 -3.196000 -0.856000 2 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 19
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20 41 7.960000 -2.153000 -0.816000 2 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 20
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21 25 5.882000 -2.657000 -3.773000 3 A 38 "ALA " " N " 7 0 2F2FFF 1 1 21
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22 3 6.384000 -2.698000 -5.144000 3 A 10 "ALA " " CA " 6 0 1EE11E 1 1 22
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23 2 6.090000 -1.404000 -5.865000 3 A 10 "ALA " " C " 6 0 1EE11E 1 1 23
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24 15 6.950000 -0.813000 -6.529000 3 A 75 "ALA " " O " 8 0 FF5757 1 1 24
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25 3 5.758000 -3.921000 -5.834000 3 A 10 "ALA " " CB " 6 0 1EE11E 1 1 25
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26 43 5.185000 -3.345000 -3.318000 3 A 21 "ALA " " H " 1 0 FFFFFF 1 1 26
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27 41 7.484000 -2.814000 -5.114000 3 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 27
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28 41 6.015000 -4.863000 -5.313000 3 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 28
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29 41 4.652000 -3.861000 -5.866000 3 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 29
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30 41 6.108000 -4.030000 -6.877000 3 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 30
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31 25 4.740000 -0.830000 -5.776000 4 A 38 "ALA " " N " 7 0 2F2FFF 1 1 31
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32 3 4.765000 0.399000 -6.564000 4 A 10 "ALA " " CA " 6 0 1EE11E 1 1 32
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33 2 5.836000 1.339000 -6.065000 4 A 10 "ALA " " C " 6 0 1EE11E 1 1 33
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34 15 6.624000 1.903000 -6.833000 4 A 75 "ALA " " O " 8 0 FF5757 1 1 34
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35 3 3.357000 1.016000 -6.510000 4 A 10 "ALA " " CB " 6 0 1EE11E 1 1 35
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36 43 3.897000 -1.236000 -5.235000 4 A 21 "ALA " " H " 1 0 FFFFFF 1 1 36
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37 41 5.015000 0.143000 -7.611000 4 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 37
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38 41 2.591000 0.328000 -6.915000 4 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 38
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39 41 3.051000 1.268000 -5.476000 4 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 39
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40 41 3.292000 1.947000 -7.104000 4 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 40
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41 25 5.944000 1.593000 -4.621000 5 A 38 "ALA " " N " 7 0 2F2FFF 1 1 41
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42 3 7.053000 2.527000 -4.451000 5 A 10 "ALA " " CA " 6 0 1EE11E 1 1 42
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43 2 8.325000 1.970000 -5.045000 5 A 10 "ALA " " C " 6 0 1EE11E 1 1 43
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|
44 15 9.056000 2.644000 -5.780000 5 A 75 "ALA " " O " 8 0 FF5757 1 1 44
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|
45 3 7.181000 2.832000 -2.949000 5 A 10 "ALA " " CB " 6 0 1EE11E 1 1 45
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46 43 5.327000 1.172000 -3.841000 5 A 21 "ALA " " H " 1 0 FFFFFF 1 1 46
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47 41 6.816000 3.459000 -4.998000 5 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 47
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48 41 6.253000 3.275000 -2.540000 5 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 48
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|
49 41 7.394000 1.922000 -2.355000 5 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 49
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50 41 7.993000 3.553000 -2.743000 5 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 50
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|
51 25 8.704000 0.582000 -4.741000 6 A 38 "ALA " " N " 7 0 2F2FFF 0 1 51
|
|
52 3 9.958000 0.338000 -5.447000 6 A 10 "ALA " " CA " 6 0 1EE11E 0 1 52
|
|
53 7 9.804000 0.592000 -6.928000 6 A 10 "ALA " " C " 6 0 1EE11E 0 1 53
|
|
54 15 8.734000 0.968000 -7.421000 6 A 75 "ALA " " O " 8 0 FF5757 0 1 54
|
|
55 3 10.398000 -1.103000 -5.133000 6 A 10 "ALA " " CB " 6 0 1EE11E 0 1 55
|
|
56 43 8.163000 -0.116000 -4.120000 6 A 21 "ALA " " H " 1 0 FFFFFF 0 1 56
|
|
57 41 10.720000 1.045000 -5.071000 6 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 57
|
|
58 41 10.542000 -1.260000 -4.047000 6 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 58
|
|
59 41 9.652000 -1.849000 -5.470000 6 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 59
|
|
60 41 11.356000 -1.357000 -5.620000 6 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 60
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:::
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}
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m_bond[118] {
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# First column is bond index #
|
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i_m_from
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i_m_to
|
|
i_m_order
|
|
i_m_from_rep
|
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i_m_to_rep
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b_m_thin_bond
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:::
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1 1 2 1 2 2 0
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2 1 6 1 2 2 0
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|
3 2 1 1 2 2 0
|
|
4 2 3 1 2 2 0
|
|
5 2 5 1 2 2 0
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|
6 2 7 1 2 2 0
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|
7 3 2 1 2 2 0
|
|
8 3 4 2 2 2 0
|
|
9 3 11 1 2 2 0
|
|
10 4 3 2 2 2 0
|
|
11 5 2 1 2 2 0
|
|
12 5 8 1 2 2 0
|
|
13 5 9 1 2 2 0
|
|
14 5 10 1 2 2 0
|
|
15 6 1 1 2 2 0
|
|
16 7 2 1 2 2 0
|
|
17 8 5 1 2 2 0
|
|
18 9 5 1 2 2 0
|
|
19 10 5 1 2 2 0
|
|
20 11 3 1 2 2 0
|
|
21 11 12 1 2 2 0
|
|
22 11 16 1 2 2 0
|
|
23 12 11 1 2 2 0
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|
24 12 13 1 2 2 0
|
|
25 12 15 1 2 2 0
|
|
26 12 17 1 2 2 0
|
|
27 13 12 1 2 2 0
|
|
28 13 14 2 2 2 0
|
|
29 13 21 1 2 2 0
|
|
30 14 13 2 2 2 0
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|
31 15 12 1 2 2 0
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|
32 15 18 1 2 2 0
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|
33 15 19 1 2 2 0
|
|
34 15 20 1 2 2 0
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|
35 16 11 1 2 2 0
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|
36 17 12 1 2 2 0
|
|
37 18 15 1 2 2 0
|
|
38 19 15 1 2 2 0
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|
39 20 15 1 2 2 0
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|
40 21 13 1 2 2 0
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|
41 21 22 1 2 2 0
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|
42 21 26 1 2 2 0
|
|
43 22 21 1 2 2 0
|
|
44 22 23 1 2 2 0
|
|
45 22 25 1 2 2 0
|
|
46 22 27 1 2 2 0
|
|
47 23 22 1 2 2 0
|
|
48 23 24 2 2 2 0
|
|
49 23 31 1 2 2 0
|
|
50 24 23 2 2 2 0
|
|
51 25 22 1 2 2 0
|
|
52 25 28 1 2 2 0
|
|
53 25 29 1 2 2 0
|
|
54 25 30 1 2 2 0
|
|
55 26 21 1 2 2 0
|
|
56 27 22 1 2 2 0
|
|
57 28 25 1 2 2 0
|
|
58 29 25 1 2 2 0
|
|
59 30 25 1 2 2 0
|
|
60 31 23 1 2 2 0
|
|
61 31 32 1 2 2 0
|
|
62 31 36 1 2 2 0
|
|
63 32 31 1 2 2 0
|
|
64 32 33 1 2 2 0
|
|
65 32 35 1 2 2 0
|
|
66 32 37 1 2 2 0
|
|
67 33 32 1 2 2 0
|
|
68 33 34 2 2 2 0
|
|
69 33 41 1 2 2 0
|
|
70 34 33 2 2 2 0
|
|
71 35 32 1 2 2 0
|
|
72 35 38 1 2 2 0
|
|
73 35 39 1 2 2 0
|
|
74 35 40 1 2 2 0
|
|
75 36 31 1 2 2 0
|
|
76 37 32 1 2 2 0
|
|
77 38 35 1 2 2 0
|
|
78 39 35 1 2 2 0
|
|
79 40 35 1 2 2 0
|
|
80 41 33 1 2 2 0
|
|
81 41 42 1 2 2 0
|
|
82 41 46 1 2 2 0
|
|
83 42 41 1 2 2 0
|
|
84 42 43 1 2 2 0
|
|
85 42 45 1 2 2 0
|
|
86 42 47 1 2 2 0
|
|
87 43 42 1 2 2 0
|
|
88 43 44 2 2 2 0
|
|
89 43 51 1 2 2 0
|
|
90 44 43 2 2 2 0
|
|
91 45 42 1 2 2 0
|
|
92 45 48 1 2 2 0
|
|
93 45 49 1 2 2 0
|
|
94 45 50 1 2 2 0
|
|
95 46 41 1 2 2 0
|
|
96 47 42 1 2 2 0
|
|
97 48 45 1 2 2 0
|
|
98 49 45 1 2 2 0
|
|
99 50 45 1 2 2 0
|
|
100 51 43 1 2 2 0
|
|
101 51 52 1 2 2 0
|
|
102 51 56 1 2 2 0
|
|
103 52 51 1 2 2 0
|
|
104 52 53 1 2 2 0
|
|
105 52 55 1 2 2 0
|
|
106 52 57 1 2 2 0
|
|
107 53 52 1 2 2 0
|
|
108 53 54 2 2 2 0
|
|
109 54 53 2 2 2 0
|
|
110 55 52 1 2 2 0
|
|
111 55 58 1 2 2 0
|
|
112 55 59 1 2 2 0
|
|
113 55 60 1 2 2 0
|
|
114 56 51 1 2 2 0
|
|
115 57 52 1 2 2 0
|
|
116 58 55 1 2 2 0
|
|
117 59 55 1 2 2 0
|
|
118 60 55 1 2 2 0
|
|
:::
|
|
}
|
|
}
|
|
|
|
f_m_ct {
|
|
s_m_title
|
|
s_m_entry_id
|
|
s_m_entry_name
|
|
s_m_source_file
|
|
i_m_source_file_index
|
|
i_m_ct_format
|
|
:::
|
|
x_cartoon
|
|
3
|
|
x.1
|
|
/tmp/x.pdb
|
|
1
|
|
2
|
|
m_atom[60] {
|
|
# First column is atom index #
|
|
i_m_mmod_type
|
|
r_m_x_coord
|
|
r_m_y_coord
|
|
r_m_z_coord
|
|
i_m_residue_number
|
|
s_m_mmod_res
|
|
i_m_color
|
|
s_m_pdb_residue_name
|
|
s_m_pdb_atom_name
|
|
i_m_atomic_number
|
|
i_m_formal_charge
|
|
i_m_visibility
|
|
s_m_color_rgb
|
|
i_m_secondary_structure
|
|
i_m_ribbon_style
|
|
i_m_ribbon_color
|
|
s_m_ribbon_color_rgb
|
|
r_m_pdb_occupancy
|
|
i_pdb_PDB_serial
|
|
:::
|
|
1 34 1.968000 -1.400000 -2.402000 1 A 38 "ALA " " N " 7 1 0 2F2FFF 0 1 1 <> 1 1
|
|
2 3 2.644000 -0.106000 -2.402000 1 A 10 "ALA " " CA " 6 0 0 1EE11E 0 1 -2 A0A0A0 1 2
|
|
3 2 4.144000 -0.280000 -2.402000 1 A 10 "ALA " " C " 6 0 0 1EE11E 0 1 1 <> 1 3
|
|
4 15 4.878000 0.354000 -3.168000 1 A 75 "ALA " " O " 8 0 0 FF5757 0 1 1 <> 1 4
|
|
5 3 2.136000 0.686000 -1.185000 1 A 10 "ALA " " CB " 6 0 0 1EE11E 0 1 1 <> 1 5
|
|
6 44 2.514000 -2.332000 -2.402000 1 A 21 "ALA " " H " 1 0 0 FFFFFF 0 1 1 <> 1 6
|
|
7 41 2.376000 0.433000 -3.330000 1 A 21 "ALA " " HA " 1 0 0 FFFFFF 0 1 1 <> 1 7
|
|
8 41 1.040000 0.836000 -1.221000 1 A 21 "ALA " "1HB " 1 0 0 FFFFFF 0 1 1 <> 1 8
|
|
9 41 2.360000 0.172000 -0.230000 1 A 21 "ALA " "2HB " 1 0 0 FFFFFF 0 1 1 <> 1 9
|
|
10 41 2.592000 1.691000 -1.128000 1 A 21 "ALA " "3HB " 1 0 0 FFFFFF 0 1 1 <> 1 10
|
|
11 25 4.750000 -1.234000 -1.461000 2 A 38 "ALA " " N " 7 0 0 2F2FFF 1 1 1 <> 1 11
|
|
12 3 6.190000 -1.180000 -1.696000 2 A 10 "ALA " " CA " 6 0 0 1EE11E 1 1 -16 E11E1E 1 12
|
|
13 2 6.515000 -1.493000 -3.137000 2 A 10 "ALA " " C " 6 0 0 1EE11E 1 1 1 <> 1 13
|
|
14 15 7.296000 -0.799000 -3.799000 2 A 75 "ALA " " O " 8 0 0 FF5757 1 1 1 <> 1 14
|
|
15 3 6.860000 -2.153000 -0.710000 2 A 10 "ALA " " CB " 6 0 0 1EE11E 1 1 1 <> 1 15
|
|
16 43 4.234000 -1.850000 -0.740000 2 A 21 "ALA " " H " 1 0 0 FFFFFF 1 1 1 <> 1 16
|
|
17 41 6.543000 -0.151000 -1.495000 2 A 21 "ALA " " HA " 1 0 0 FFFFFF 1 1 1 <> 1 17
|
|
18 41 6.642000 -1.886000 0.342000 2 A 21 "ALA " "1HB " 1 0 0 FFFFFF 1 1 1 <> 1 18
|
|
19 41 6.519000 -3.196000 -0.856000 2 A 21 "ALA " "2HB " 1 0 0 FFFFFF 1 1 1 <> 1 19
|
|
20 41 7.960000 -2.153000 -0.816000 2 A 21 "ALA " "3HB " 1 0 0 FFFFFF 1 1 1 <> 1 20
|
|
21 25 5.882000 -2.657000 -3.773000 3 A 38 "ALA " " N " 7 0 0 2F2FFF 1 1 1 <> 1 21
|
|
22 3 6.384000 -2.698000 -5.144000 3 A 10 "ALA " " CA " 6 0 0 1EE11E 1 1 -16 E11E1E 1 22
|
|
23 2 6.090000 -1.404000 -5.865000 3 A 10 "ALA " " C " 6 0 0 1EE11E 1 1 1 <> 1 23
|
|
24 15 6.950000 -0.813000 -6.529000 3 A 75 "ALA " " O " 8 0 0 FF5757 1 1 1 <> 1 24
|
|
25 3 5.758000 -3.921000 -5.834000 3 A 10 "ALA " " CB " 6 0 0 1EE11E 1 1 1 <> 1 25
|
|
26 43 5.185000 -3.345000 -3.318000 3 A 21 "ALA " " H " 1 0 0 FFFFFF 1 1 1 <> 1 26
|
|
27 41 7.484000 -2.814000 -5.114000 3 A 21 "ALA " " HA " 1 0 0 FFFFFF 1 1 1 <> 1 27
|
|
28 41 6.015000 -4.863000 -5.313000 3 A 21 "ALA " "1HB " 1 0 0 FFFFFF 1 1 1 <> 1 28
|
|
29 41 4.652000 -3.861000 -5.866000 3 A 21 "ALA " "2HB " 1 0 0 FFFFFF 1 1 1 <> 1 29
|
|
30 41 6.108000 -4.030000 -6.877000 3 A 21 "ALA " "3HB " 1 0 0 FFFFFF 1 1 1 <> 1 30
|
|
31 25 4.740000 -0.830000 -5.776000 4 A 38 "ALA " " N " 7 0 0 2F2FFF 1 1 1 <> 1 31
|
|
32 3 4.765000 0.399000 -6.564000 4 A 10 "ALA " " CA " 6 0 0 1EE11E 1 1 -16 E11E1E 1 32
|
|
33 2 5.836000 1.339000 -6.065000 4 A 10 "ALA " " C " 6 0 0 1EE11E 1 1 1 <> 1 33
|
|
34 15 6.624000 1.903000 -6.833000 4 A 75 "ALA " " O " 8 0 0 FF5757 1 1 1 <> 1 34
|
|
35 3 3.357000 1.016000 -6.510000 4 A 10 "ALA " " CB " 6 0 0 1EE11E 1 1 1 <> 1 35
|
|
36 43 3.897000 -1.236000 -5.235000 4 A 21 "ALA " " H " 1 0 0 FFFFFF 1 1 1 <> 1 36
|
|
37 41 5.015000 0.143000 -7.611000 4 A 21 "ALA " " HA " 1 0 0 FFFFFF 1 1 1 <> 1 37
|
|
38 41 2.591000 0.328000 -6.915000 4 A 21 "ALA " "1HB " 1 0 0 FFFFFF 1 1 1 <> 1 38
|
|
39 41 3.051000 1.268000 -5.476000 4 A 21 "ALA " "2HB " 1 0 0 FFFFFF 1 1 1 <> 1 39
|
|
40 41 3.292000 1.947000 -7.104000 4 A 21 "ALA " "3HB " 1 0 0 FFFFFF 1 1 1 <> 1 40
|
|
41 25 5.944000 1.593000 -4.621000 5 A 38 "ALA " " N " 7 0 0 2F2FFF 1 1 1 <> 1 41
|
|
42 3 7.053000 2.527000 -4.451000 5 A 10 "ALA " " CA " 6 0 0 1EE11E 1 1 -16 E11E1E 1 42
|
|
43 2 8.325000 1.970000 -5.045000 5 A 10 "ALA " " C " 6 0 0 1EE11E 1 1 1 <> 1 43
|
|
44 15 9.056000 2.644000 -5.780000 5 A 75 "ALA " " O " 8 0 0 FF5757 1 1 1 <> 1 44
|
|
45 3 7.181000 2.832000 -2.949000 5 A 10 "ALA " " CB " 6 0 0 1EE11E 1 1 1 <> 1 45
|
|
46 43 5.327000 1.172000 -3.841000 5 A 21 "ALA " " H " 1 0 0 FFFFFF 1 1 1 <> 1 46
|
|
47 41 6.816000 3.459000 -4.998000 5 A 21 "ALA " " HA " 1 0 0 FFFFFF 1 1 1 <> 1 47
|
|
48 41 6.253000 3.275000 -2.540000 5 A 21 "ALA " "1HB " 1 0 0 FFFFFF 1 1 1 <> 1 48
|
|
49 41 7.394000 1.922000 -2.355000 5 A 21 "ALA " "2HB " 1 0 0 FFFFFF 1 1 1 <> 1 49
|
|
50 41 7.993000 3.553000 -2.743000 5 A 21 "ALA " "3HB " 1 0 0 FFFFFF 1 1 1 <> 1 50
|
|
51 25 8.704000 0.582000 -4.741000 6 A 38 "ALA " " N " 7 0 0 2F2FFF 0 1 1 <> 1 51
|
|
52 3 9.958000 0.338000 -5.447000 6 A 10 "ALA " " CA " 6 0 0 1EE11E 0 1 -2 A0A0A0 1 52
|
|
53 7 9.804000 0.592000 -6.928000 6 A 10 "ALA " " C " 6 0 0 1EE11E 0 1 1 <> 1 53
|
|
54 15 8.734000 0.968000 -7.421000 6 A 75 "ALA " " O " 8 0 0 FF5757 0 1 1 <> 1 54
|
|
55 3 10.398000 -1.103000 -5.133000 6 A 10 "ALA " " CB " 6 0 0 1EE11E 0 1 1 <> 1 55
|
|
56 43 8.163000 -0.116000 -4.120000 6 A 21 "ALA " " H " 1 0 0 FFFFFF 0 1 1 <> 1 56
|
|
57 41 10.720000 1.045000 -5.071000 6 A 21 "ALA " " HA " 1 0 0 FFFFFF 0 1 1 <> 1 57
|
|
58 41 10.542000 -1.260000 -4.047000 6 A 21 "ALA " "1HB " 1 0 0 FFFFFF 0 1 1 <> 1 58
|
|
59 41 9.652000 -1.849000 -5.470000 6 A 21 "ALA " "2HB " 1 0 0 FFFFFF 0 1 1 <> 1 59
|
|
60 41 11.356000 -1.357000 -5.620000 6 A 21 "ALA " "3HB " 1 0 0 FFFFFF 0 1 1 <> 1 60
|
|
:::
|
|
}
|
|
m_bond[59] {
|
|
# First column is bond index #
|
|
i_m_from
|
|
i_m_to
|
|
i_m_order
|
|
:::
|
|
1 1 2 1
|
|
2 1 6 1
|
|
3 2 3 1
|
|
4 2 5 1
|
|
5 2 7 1
|
|
6 3 4 2
|
|
7 3 11 1
|
|
8 5 8 1
|
|
9 5 9 1
|
|
10 5 10 1
|
|
11 11 12 1
|
|
12 11 16 1
|
|
13 12 13 1
|
|
14 12 15 1
|
|
15 12 17 1
|
|
16 13 14 2
|
|
17 13 21 1
|
|
18 15 18 1
|
|
19 15 19 1
|
|
20 15 20 1
|
|
21 21 22 1
|
|
22 21 26 1
|
|
23 22 23 1
|
|
24 22 25 1
|
|
25 22 27 1
|
|
26 23 24 2
|
|
27 23 31 1
|
|
28 25 28 1
|
|
29 25 29 1
|
|
30 25 30 1
|
|
31 31 32 1
|
|
32 31 36 1
|
|
33 32 33 1
|
|
34 32 35 1
|
|
35 32 37 1
|
|
36 33 34 2
|
|
37 33 41 1
|
|
38 35 38 1
|
|
39 35 39 1
|
|
40 35 40 1
|
|
41 41 42 1
|
|
42 41 46 1
|
|
43 42 43 1
|
|
44 42 45 1
|
|
45 42 47 1
|
|
46 43 44 2
|
|
47 43 51 1
|
|
48 45 48 1
|
|
49 45 49 1
|
|
50 45 50 1
|
|
51 51 52 1
|
|
52 51 56 1
|
|
53 52 53 1
|
|
54 52 55 1
|
|
55 52 57 1
|
|
56 53 54 2
|
|
57 55 58 1
|
|
58 55 59 1
|
|
59 55 60 1
|
|
:::
|
|
}
|
|
}
|
|
|
|
f_m_ct {
|
|
s_m_title
|
|
s_m_entry_id
|
|
s_m_entry_name
|
|
s_m_source_file
|
|
i_m_source_file_index
|
|
i_m_ct_format
|
|
:::
|
|
x_cart_lines
|
|
4
|
|
x.1
|
|
/tmp/x.pdb
|
|
1
|
|
2
|
|
m_atom[60] {
|
|
# First column is atom index #
|
|
i_m_mmod_type
|
|
r_m_x_coord
|
|
r_m_y_coord
|
|
r_m_z_coord
|
|
i_m_residue_number
|
|
s_m_mmod_res
|
|
i_m_color
|
|
s_m_pdb_residue_name
|
|
s_m_pdb_atom_name
|
|
i_m_atomic_number
|
|
i_m_formal_charge
|
|
s_m_color_rgb
|
|
i_m_secondary_structure
|
|
i_m_ribbon_style
|
|
i_m_ribbon_color
|
|
s_m_ribbon_color_rgb
|
|
r_m_pdb_occupancy
|
|
i_pdb_PDB_serial
|
|
:::
|
|
1 34 1.968000 -1.400000 -2.402000 1 A 38 "ALA " " N " 7 1 2F2FFF 0 1 1 <> 1 1
|
|
2 3 2.644000 -0.106000 -2.402000 1 A 10 "ALA " " CA " 6 0 1EE11E 0 1 -2 A0A0A0 1 2
|
|
3 2 4.144000 -0.280000 -2.402000 1 A 10 "ALA " " C " 6 0 1EE11E 0 1 1 <> 1 3
|
|
4 15 4.878000 0.354000 -3.168000 1 A 75 "ALA " " O " 8 0 FF5757 0 1 1 <> 1 4
|
|
5 3 2.136000 0.686000 -1.185000 1 A 10 "ALA " " CB " 6 0 1EE11E 0 1 1 <> 1 5
|
|
6 44 2.514000 -2.332000 -2.402000 1 A 21 "ALA " " H " 1 0 FFFFFF 0 1 1 <> 1 6
|
|
7 41 2.376000 0.433000 -3.330000 1 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 1 <> 1 7
|
|
8 41 1.040000 0.836000 -1.221000 1 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 1 <> 1 8
|
|
9 41 2.360000 0.172000 -0.230000 1 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 1 <> 1 9
|
|
10 41 2.592000 1.691000 -1.128000 1 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 1 <> 1 10
|
|
11 25 4.750000 -1.234000 -1.461000 2 A 38 "ALA " " N " 7 0 2F2FFF 1 1 1 <> 1 11
|
|
12 3 6.190000 -1.180000 -1.696000 2 A 10 "ALA " " CA " 6 0 1EE11E 1 1 -16 E11E1E 1 12
|
|
13 2 6.515000 -1.493000 -3.137000 2 A 10 "ALA " " C " 6 0 1EE11E 1 1 1 <> 1 13
|
|
14 15 7.296000 -0.799000 -3.799000 2 A 75 "ALA " " O " 8 0 FF5757 1 1 1 <> 1 14
|
|
15 3 6.860000 -2.153000 -0.710000 2 A 10 "ALA " " CB " 6 0 1EE11E 1 1 1 <> 1 15
|
|
16 43 4.234000 -1.850000 -0.740000 2 A 21 "ALA " " H " 1 0 FFFFFF 1 1 1 <> 1 16
|
|
17 41 6.543000 -0.151000 -1.495000 2 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 1 <> 1 17
|
|
18 41 6.642000 -1.886000 0.342000 2 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 1 <> 1 18
|
|
19 41 6.519000 -3.196000 -0.856000 2 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 1 <> 1 19
|
|
20 41 7.960000 -2.153000 -0.816000 2 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 1 <> 1 20
|
|
21 25 5.882000 -2.657000 -3.773000 3 A 38 "ALA " " N " 7 0 2F2FFF 1 1 1 <> 1 21
|
|
22 3 6.384000 -2.698000 -5.144000 3 A 10 "ALA " " CA " 6 0 1EE11E 1 1 -16 E11E1E 1 22
|
|
23 2 6.090000 -1.404000 -5.865000 3 A 10 "ALA " " C " 6 0 1EE11E 1 1 1 <> 1 23
|
|
24 15 6.950000 -0.813000 -6.529000 3 A 75 "ALA " " O " 8 0 FF5757 1 1 1 <> 1 24
|
|
25 3 5.758000 -3.921000 -5.834000 3 A 10 "ALA " " CB " 6 0 1EE11E 1 1 1 <> 1 25
|
|
26 43 5.185000 -3.345000 -3.318000 3 A 21 "ALA " " H " 1 0 FFFFFF 1 1 1 <> 1 26
|
|
27 41 7.484000 -2.814000 -5.114000 3 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 1 <> 1 27
|
|
28 41 6.015000 -4.863000 -5.313000 3 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 1 <> 1 28
|
|
29 41 4.652000 -3.861000 -5.866000 3 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 1 <> 1 29
|
|
30 41 6.108000 -4.030000 -6.877000 3 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 1 <> 1 30
|
|
31 25 4.740000 -0.830000 -5.776000 4 A 38 "ALA " " N " 7 0 2F2FFF 1 1 1 <> 1 31
|
|
32 3 4.765000 0.399000 -6.564000 4 A 10 "ALA " " CA " 6 0 1EE11E 1 1 -16 E11E1E 1 32
|
|
33 2 5.836000 1.339000 -6.065000 4 A 10 "ALA " " C " 6 0 1EE11E 1 1 1 <> 1 33
|
|
34 15 6.624000 1.903000 -6.833000 4 A 75 "ALA " " O " 8 0 FF5757 1 1 1 <> 1 34
|
|
35 3 3.357000 1.016000 -6.510000 4 A 10 "ALA " " CB " 6 0 1EE11E 1 1 1 <> 1 35
|
|
36 43 3.897000 -1.236000 -5.235000 4 A 21 "ALA " " H " 1 0 FFFFFF 1 1 1 <> 1 36
|
|
37 41 5.015000 0.143000 -7.611000 4 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 1 <> 1 37
|
|
38 41 2.591000 0.328000 -6.915000 4 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 1 <> 1 38
|
|
39 41 3.051000 1.268000 -5.476000 4 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 1 <> 1 39
|
|
40 41 3.292000 1.947000 -7.104000 4 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 1 <> 1 40
|
|
41 25 5.944000 1.593000 -4.621000 5 A 38 "ALA " " N " 7 0 2F2FFF 1 1 1 <> 1 41
|
|
42 3 7.053000 2.527000 -4.451000 5 A 10 "ALA " " CA " 6 0 1EE11E 1 1 -16 E11E1E 1 42
|
|
43 2 8.325000 1.970000 -5.045000 5 A 10 "ALA " " C " 6 0 1EE11E 1 1 1 <> 1 43
|
|
44 15 9.056000 2.644000 -5.780000 5 A 75 "ALA " " O " 8 0 FF5757 1 1 1 <> 1 44
|
|
45 3 7.181000 2.832000 -2.949000 5 A 10 "ALA " " CB " 6 0 1EE11E 1 1 1 <> 1 45
|
|
46 43 5.327000 1.172000 -3.841000 5 A 21 "ALA " " H " 1 0 FFFFFF 1 1 1 <> 1 46
|
|
47 41 6.816000 3.459000 -4.998000 5 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 1 <> 1 47
|
|
48 41 6.253000 3.275000 -2.540000 5 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 1 <> 1 48
|
|
49 41 7.394000 1.922000 -2.355000 5 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 1 <> 1 49
|
|
50 41 7.993000 3.553000 -2.743000 5 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 1 <> 1 50
|
|
51 25 8.704000 0.582000 -4.741000 6 A 38 "ALA " " N " 7 0 2F2FFF 0 1 1 <> 1 51
|
|
52 3 9.958000 0.338000 -5.447000 6 A 10 "ALA " " CA " 6 0 1EE11E 0 1 -2 A0A0A0 1 52
|
|
53 7 9.804000 0.592000 -6.928000 6 A 10 "ALA " " C " 6 0 1EE11E 0 1 1 <> 1 53
|
|
54 15 8.734000 0.968000 -7.421000 6 A 75 "ALA " " O " 8 0 FF5757 0 1 1 <> 1 54
|
|
55 3 10.398000 -1.103000 -5.133000 6 A 10 "ALA " " CB " 6 0 1EE11E 0 1 1 <> 1 55
|
|
56 43 8.163000 -0.116000 -4.120000 6 A 21 "ALA " " H " 1 0 FFFFFF 0 1 1 <> 1 56
|
|
57 41 10.720000 1.045000 -5.071000 6 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 1 <> 1 57
|
|
58 41 10.542000 -1.260000 -4.047000 6 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 1 <> 1 58
|
|
59 41 9.652000 -1.849000 -5.470000 6 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 1 <> 1 59
|
|
60 41 11.356000 -1.357000 -5.620000 6 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 1 <> 1 60
|
|
:::
|
|
}
|
|
m_bond[59] {
|
|
# First column is bond index #
|
|
i_m_from
|
|
i_m_to
|
|
i_m_order
|
|
:::
|
|
1 1 2 1
|
|
2 1 6 1
|
|
3 2 3 1
|
|
4 2 5 1
|
|
5 2 7 1
|
|
6 3 4 2
|
|
7 3 11 1
|
|
8 5 8 1
|
|
9 5 9 1
|
|
10 5 10 1
|
|
11 11 12 1
|
|
12 11 16 1
|
|
13 12 13 1
|
|
14 12 15 1
|
|
15 12 17 1
|
|
16 13 14 2
|
|
17 13 21 1
|
|
18 15 18 1
|
|
19 15 19 1
|
|
20 15 20 1
|
|
21 21 22 1
|
|
22 21 26 1
|
|
23 22 23 1
|
|
24 22 25 1
|
|
25 22 27 1
|
|
26 23 24 2
|
|
27 23 31 1
|
|
28 25 28 1
|
|
29 25 29 1
|
|
30 25 30 1
|
|
31 31 32 1
|
|
32 31 36 1
|
|
33 32 33 1
|
|
34 32 35 1
|
|
35 32 37 1
|
|
36 33 34 2
|
|
37 33 41 1
|
|
38 35 38 1
|
|
39 35 39 1
|
|
40 35 40 1
|
|
41 41 42 1
|
|
42 41 46 1
|
|
43 42 43 1
|
|
44 42 45 1
|
|
45 42 47 1
|
|
46 43 44 2
|
|
47 43 51 1
|
|
48 45 48 1
|
|
49 45 49 1
|
|
50 45 50 1
|
|
51 51 52 1
|
|
52 51 56 1
|
|
53 52 53 1
|
|
54 52 55 1
|
|
55 52 57 1
|
|
56 53 54 2
|
|
57 55 58 1
|
|
58 55 59 1
|
|
59 55 60 1
|
|
:::
|
|
}
|
|
}
|
|
|
|
f_m_ct {
|
|
s_m_title
|
|
s_m_entry_id
|
|
s_m_entry_name
|
|
s_m_source_file
|
|
i_m_source_file_index
|
|
i_m_ct_format
|
|
:::
|
|
x_spheres
|
|
5
|
|
x.1
|
|
/tmp/x.pdb
|
|
1
|
|
2
|
|
m_atom[60] {
|
|
# First column is atom index #
|
|
i_m_mmod_type
|
|
r_m_x_coord
|
|
r_m_y_coord
|
|
r_m_z_coord
|
|
i_m_residue_number
|
|
s_m_mmod_res
|
|
i_m_color
|
|
s_m_pdb_residue_name
|
|
s_m_pdb_atom_name
|
|
i_m_atomic_number
|
|
i_m_formal_charge
|
|
i_m_representation
|
|
s_m_color_rgb
|
|
i_m_secondary_structure
|
|
r_m_pdb_occupancy
|
|
i_pdb_PDB_serial
|
|
:::
|
|
1 34 1.968000 -1.400000 -2.402000 1 A 38 "ALA " " N " 7 1 2 2F2FFF 0 1 1
|
|
2 3 2.644000 -0.106000 -2.402000 1 A 10 "ALA " " CA " 6 0 2 1EE11E 0 1 2
|
|
3 2 4.144000 -0.280000 -2.402000 1 A 10 "ALA " " C " 6 0 2 1EE11E 0 1 3
|
|
4 15 4.878000 0.354000 -3.168000 1 A 75 "ALA " " O " 8 0 2 FF5757 0 1 4
|
|
5 3 2.136000 0.686000 -1.185000 1 A 10 "ALA " " CB " 6 0 2 1EE11E 0 1 5
|
|
6 44 2.514000 -2.332000 -2.402000 1 A 21 "ALA " " H " 1 0 2 FFFFFF 0 1 6
|
|
7 41 2.376000 0.433000 -3.330000 1 A 21 "ALA " " HA " 1 0 2 FFFFFF 0 1 7
|
|
8 41 1.040000 0.836000 -1.221000 1 A 21 "ALA " "1HB " 1 0 2 FFFFFF 0 1 8
|
|
9 41 2.360000 0.172000 -0.230000 1 A 21 "ALA " "2HB " 1 0 2 FFFFFF 0 1 9
|
|
10 41 2.592000 1.691000 -1.128000 1 A 21 "ALA " "3HB " 1 0 2 FFFFFF 0 1 10
|
|
11 25 4.750000 -1.234000 -1.461000 2 A 38 "ALA " " N " 7 0 2 2F2FFF 1 1 11
|
|
12 3 6.190000 -1.180000 -1.696000 2 A 10 "ALA " " CA " 6 0 2 1EE11E 1 1 12
|
|
13 2 6.515000 -1.493000 -3.137000 2 A 10 "ALA " " C " 6 0 2 1EE11E 1 1 13
|
|
14 15 7.296000 -0.799000 -3.799000 2 A 75 "ALA " " O " 8 0 2 FF5757 1 1 14
|
|
15 3 6.860000 -2.153000 -0.710000 2 A 10 "ALA " " CB " 6 0 2 1EE11E 1 1 15
|
|
16 43 4.234000 -1.850000 -0.740000 2 A 21 "ALA " " H " 1 0 2 FFFFFF 1 1 16
|
|
17 41 6.543000 -0.151000 -1.495000 2 A 21 "ALA " " HA " 1 0 2 FFFFFF 1 1 17
|
|
18 41 6.642000 -1.886000 0.342000 2 A 21 "ALA " "1HB " 1 0 2 FFFFFF 1 1 18
|
|
19 41 6.519000 -3.196000 -0.856000 2 A 21 "ALA " "2HB " 1 0 2 FFFFFF 1 1 19
|
|
20 41 7.960000 -2.153000 -0.816000 2 A 21 "ALA " "3HB " 1 0 2 FFFFFF 1 1 20
|
|
21 25 5.882000 -2.657000 -3.773000 3 A 38 "ALA " " N " 7 0 2 2F2FFF 1 1 21
|
|
22 3 6.384000 -2.698000 -5.144000 3 A 10 "ALA " " CA " 6 0 2 1EE11E 1 1 22
|
|
23 2 6.090000 -1.404000 -5.865000 3 A 10 "ALA " " C " 6 0 2 1EE11E 1 1 23
|
|
24 15 6.950000 -0.813000 -6.529000 3 A 75 "ALA " " O " 8 0 2 FF5757 1 1 24
|
|
25 3 5.758000 -3.921000 -5.834000 3 A 10 "ALA " " CB " 6 0 2 1EE11E 1 1 25
|
|
26 43 5.185000 -3.345000 -3.318000 3 A 21 "ALA " " H " 1 0 2 FFFFFF 1 1 26
|
|
27 41 7.484000 -2.814000 -5.114000 3 A 21 "ALA " " HA " 1 0 2 FFFFFF 1 1 27
|
|
28 41 6.015000 -4.863000 -5.313000 3 A 21 "ALA " "1HB " 1 0 2 FFFFFF 1 1 28
|
|
29 41 4.652000 -3.861000 -5.866000 3 A 21 "ALA " "2HB " 1 0 2 FFFFFF 1 1 29
|
|
30 41 6.108000 -4.030000 -6.877000 3 A 21 "ALA " "3HB " 1 0 2 FFFFFF 1 1 30
|
|
31 25 4.740000 -0.830000 -5.776000 4 A 38 "ALA " " N " 7 0 2 2F2FFF 1 1 31
|
|
32 3 4.765000 0.399000 -6.564000 4 A 10 "ALA " " CA " 6 0 2 1EE11E 1 1 32
|
|
33 2 5.836000 1.339000 -6.065000 4 A 10 "ALA " " C " 6 0 2 1EE11E 1 1 33
|
|
34 15 6.624000 1.903000 -6.833000 4 A 75 "ALA " " O " 8 0 2 FF5757 1 1 34
|
|
35 3 3.357000 1.016000 -6.510000 4 A 10 "ALA " " CB " 6 0 2 1EE11E 1 1 35
|
|
36 43 3.897000 -1.236000 -5.235000 4 A 21 "ALA " " H " 1 0 2 FFFFFF 1 1 36
|
|
37 41 5.015000 0.143000 -7.611000 4 A 21 "ALA " " HA " 1 0 2 FFFFFF 1 1 37
|
|
38 41 2.591000 0.328000 -6.915000 4 A 21 "ALA " "1HB " 1 0 2 FFFFFF 1 1 38
|
|
39 41 3.051000 1.268000 -5.476000 4 A 21 "ALA " "2HB " 1 0 2 FFFFFF 1 1 39
|
|
40 41 3.292000 1.947000 -7.104000 4 A 21 "ALA " "3HB " 1 0 2 FFFFFF 1 1 40
|
|
41 25 5.944000 1.593000 -4.621000 5 A 38 "ALA " " N " 7 0 2 2F2FFF 1 1 41
|
|
42 3 7.053000 2.527000 -4.451000 5 A 10 "ALA " " CA " 6 0 2 1EE11E 1 1 42
|
|
43 2 8.325000 1.970000 -5.045000 5 A 10 "ALA " " C " 6 0 2 1EE11E 1 1 43
|
|
44 15 9.056000 2.644000 -5.780000 5 A 75 "ALA " " O " 8 0 2 FF5757 1 1 44
|
|
45 3 7.181000 2.832000 -2.949000 5 A 10 "ALA " " CB " 6 0 2 1EE11E 1 1 45
|
|
46 43 5.327000 1.172000 -3.841000 5 A 21 "ALA " " H " 1 0 2 FFFFFF 1 1 46
|
|
47 41 6.816000 3.459000 -4.998000 5 A 21 "ALA " " HA " 1 0 2 FFFFFF 1 1 47
|
|
48 41 6.253000 3.275000 -2.540000 5 A 21 "ALA " "1HB " 1 0 2 FFFFFF 1 1 48
|
|
49 41 7.394000 1.922000 -2.355000 5 A 21 "ALA " "2HB " 1 0 2 FFFFFF 1 1 49
|
|
50 41 7.993000 3.553000 -2.743000 5 A 21 "ALA " "3HB " 1 0 2 FFFFFF 1 1 50
|
|
51 25 8.704000 0.582000 -4.741000 6 A 38 "ALA " " N " 7 0 2 2F2FFF 0 1 51
|
|
52 3 9.958000 0.338000 -5.447000 6 A 10 "ALA " " CA " 6 0 2 1EE11E 0 1 52
|
|
53 7 9.804000 0.592000 -6.928000 6 A 10 "ALA " " C " 6 0 2 1EE11E 0 1 53
|
|
54 15 8.734000 0.968000 -7.421000 6 A 75 "ALA " " O " 8 0 2 FF5757 0 1 54
|
|
55 3 10.398000 -1.103000 -5.133000 6 A 10 "ALA " " CB " 6 0 2 1EE11E 0 1 55
|
|
56 43 8.163000 -0.116000 -4.120000 6 A 21 "ALA " " H " 1 0 2 FFFFFF 0 1 56
|
|
57 41 10.720000 1.045000 -5.071000 6 A 21 "ALA " " HA " 1 0 2 FFFFFF 0 1 57
|
|
58 41 10.542000 -1.260000 -4.047000 6 A 21 "ALA " "1HB " 1 0 2 FFFFFF 0 1 58
|
|
59 41 9.652000 -1.849000 -5.470000 6 A 21 "ALA " "2HB " 1 0 2 FFFFFF 0 1 59
|
|
60 41 11.356000 -1.357000 -5.620000 6 A 21 "ALA " "3HB " 1 0 2 FFFFFF 0 1 60
|
|
:::
|
|
}
|
|
m_bond[59] {
|
|
# First column is bond index #
|
|
i_m_from
|
|
i_m_to
|
|
i_m_order
|
|
i_m_from_rep
|
|
i_m_to_rep
|
|
:::
|
|
1 1 2 1 0 0
|
|
2 1 6 1 0 0
|
|
3 2 3 1 0 0
|
|
4 2 5 1 0 0
|
|
5 2 7 1 0 0
|
|
6 3 4 2 0 0
|
|
7 3 11 1 0 0
|
|
8 5 8 1 0 0
|
|
9 5 9 1 0 0
|
|
10 5 10 1 0 0
|
|
11 11 12 1 0 0
|
|
12 11 16 1 0 0
|
|
13 12 13 1 0 0
|
|
14 12 15 1 0 0
|
|
15 12 17 1 0 0
|
|
16 13 14 2 0 0
|
|
17 13 21 1 0 0
|
|
18 15 18 1 0 0
|
|
19 15 19 1 0 0
|
|
20 15 20 1 0 0
|
|
21 21 22 1 0 0
|
|
22 21 26 1 0 0
|
|
23 22 23 1 0 0
|
|
24 22 25 1 0 0
|
|
25 22 27 1 0 0
|
|
26 23 24 2 0 0
|
|
27 23 31 1 0 0
|
|
28 25 28 1 0 0
|
|
29 25 29 1 0 0
|
|
30 25 30 1 0 0
|
|
31 31 32 1 0 0
|
|
32 31 36 1 0 0
|
|
33 32 33 1 0 0
|
|
34 32 35 1 0 0
|
|
35 32 37 1 0 0
|
|
36 33 34 2 0 0
|
|
37 33 41 1 0 0
|
|
38 35 38 1 0 0
|
|
39 35 39 1 0 0
|
|
40 35 40 1 0 0
|
|
41 41 42 1 0 0
|
|
42 41 46 1 0 0
|
|
43 42 43 1 0 0
|
|
44 42 45 1 0 0
|
|
45 42 47 1 0 0
|
|
46 43 44 2 0 0
|
|
47 43 51 1 0 0
|
|
48 45 48 1 0 0
|
|
49 45 49 1 0 0
|
|
50 45 50 1 0 0
|
|
51 51 52 1 0 0
|
|
52 51 56 1 0 0
|
|
53 52 53 1 0 0
|
|
54 52 55 1 0 0
|
|
55 52 57 1 0 0
|
|
56 53 54 2 0 0
|
|
57 55 58 1 0 0
|
|
58 55 59 1 0 0
|
|
59 55 60 1 0 0
|
|
:::
|
|
}
|
|
}
|
|
|
|
f_m_ct {
|
|
s_m_title
|
|
s_m_entry_id
|
|
s_m_entry_name
|
|
s_m_source_file
|
|
i_m_source_file_index
|
|
i_m_ct_format
|
|
:::
|
|
x_thinsticks
|
|
6
|
|
x.1
|
|
/tmp/x.pdb
|
|
1
|
|
2
|
|
m_atom[60] {
|
|
# First column is atom index #
|
|
i_m_mmod_type
|
|
r_m_x_coord
|
|
r_m_y_coord
|
|
r_m_z_coord
|
|
i_m_residue_number
|
|
s_m_mmod_res
|
|
i_m_color
|
|
s_m_pdb_residue_name
|
|
s_m_pdb_atom_name
|
|
i_m_atomic_number
|
|
i_m_formal_charge
|
|
s_m_color_rgb
|
|
i_m_secondary_structure
|
|
r_m_pdb_occupancy
|
|
i_pdb_PDB_serial
|
|
:::
|
|
1 34 1.968000 -1.400000 -2.402000 1 A 38 "ALA " " N " 7 1 2F2FFF 0 1 1
|
|
2 3 2.644000 -0.106000 -2.402000 1 A 10 "ALA " " CA " 6 0 1EE11E 0 1 2
|
|
3 2 4.144000 -0.280000 -2.402000 1 A 10 "ALA " " C " 6 0 1EE11E 0 1 3
|
|
4 15 4.878000 0.354000 -3.168000 1 A 75 "ALA " " O " 8 0 FF5757 0 1 4
|
|
5 3 2.136000 0.686000 -1.185000 1 A 10 "ALA " " CB " 6 0 1EE11E 0 1 5
|
|
6 44 2.514000 -2.332000 -2.402000 1 A 21 "ALA " " H " 1 0 FFFFFF 0 1 6
|
|
7 41 2.376000 0.433000 -3.330000 1 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 7
|
|
8 41 1.040000 0.836000 -1.221000 1 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 8
|
|
9 41 2.360000 0.172000 -0.230000 1 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 9
|
|
10 41 2.592000 1.691000 -1.128000 1 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 10
|
|
11 25 4.750000 -1.234000 -1.461000 2 A 38 "ALA " " N " 7 0 2F2FFF 1 1 11
|
|
12 3 6.190000 -1.180000 -1.696000 2 A 10 "ALA " " CA " 6 0 1EE11E 1 1 12
|
|
13 2 6.515000 -1.493000 -3.137000 2 A 10 "ALA " " C " 6 0 1EE11E 1 1 13
|
|
14 15 7.296000 -0.799000 -3.799000 2 A 75 "ALA " " O " 8 0 FF5757 1 1 14
|
|
15 3 6.860000 -2.153000 -0.710000 2 A 10 "ALA " " CB " 6 0 1EE11E 1 1 15
|
|
16 43 4.234000 -1.850000 -0.740000 2 A 21 "ALA " " H " 1 0 FFFFFF 1 1 16
|
|
17 41 6.543000 -0.151000 -1.495000 2 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 17
|
|
18 41 6.642000 -1.886000 0.342000 2 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 18
|
|
19 41 6.519000 -3.196000 -0.856000 2 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 19
|
|
20 41 7.960000 -2.153000 -0.816000 2 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 20
|
|
21 25 5.882000 -2.657000 -3.773000 3 A 38 "ALA " " N " 7 0 2F2FFF 1 1 21
|
|
22 3 6.384000 -2.698000 -5.144000 3 A 10 "ALA " " CA " 6 0 1EE11E 1 1 22
|
|
23 2 6.090000 -1.404000 -5.865000 3 A 10 "ALA " " C " 6 0 1EE11E 1 1 23
|
|
24 15 6.950000 -0.813000 -6.529000 3 A 75 "ALA " " O " 8 0 FF5757 1 1 24
|
|
25 3 5.758000 -3.921000 -5.834000 3 A 10 "ALA " " CB " 6 0 1EE11E 1 1 25
|
|
26 43 5.185000 -3.345000 -3.318000 3 A 21 "ALA " " H " 1 0 FFFFFF 1 1 26
|
|
27 41 7.484000 -2.814000 -5.114000 3 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 27
|
|
28 41 6.015000 -4.863000 -5.313000 3 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 28
|
|
29 41 4.652000 -3.861000 -5.866000 3 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 29
|
|
30 41 6.108000 -4.030000 -6.877000 3 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 30
|
|
31 25 4.740000 -0.830000 -5.776000 4 A 38 "ALA " " N " 7 0 2F2FFF 1 1 31
|
|
32 3 4.765000 0.399000 -6.564000 4 A 10 "ALA " " CA " 6 0 1EE11E 1 1 32
|
|
33 2 5.836000 1.339000 -6.065000 4 A 10 "ALA " " C " 6 0 1EE11E 1 1 33
|
|
34 15 6.624000 1.903000 -6.833000 4 A 75 "ALA " " O " 8 0 FF5757 1 1 34
|
|
35 3 3.357000 1.016000 -6.510000 4 A 10 "ALA " " CB " 6 0 1EE11E 1 1 35
|
|
36 43 3.897000 -1.236000 -5.235000 4 A 21 "ALA " " H " 1 0 FFFFFF 1 1 36
|
|
37 41 5.015000 0.143000 -7.611000 4 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 37
|
|
38 41 2.591000 0.328000 -6.915000 4 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 38
|
|
39 41 3.051000 1.268000 -5.476000 4 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 39
|
|
40 41 3.292000 1.947000 -7.104000 4 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 40
|
|
41 25 5.944000 1.593000 -4.621000 5 A 38 "ALA " " N " 7 0 2F2FFF 1 1 41
|
|
42 3 7.053000 2.527000 -4.451000 5 A 10 "ALA " " CA " 6 0 1EE11E 1 1 42
|
|
43 2 8.325000 1.970000 -5.045000 5 A 10 "ALA " " C " 6 0 1EE11E 1 1 43
|
|
44 15 9.056000 2.644000 -5.780000 5 A 75 "ALA " " O " 8 0 FF5757 1 1 44
|
|
45 3 7.181000 2.832000 -2.949000 5 A 10 "ALA " " CB " 6 0 1EE11E 1 1 45
|
|
46 43 5.327000 1.172000 -3.841000 5 A 21 "ALA " " H " 1 0 FFFFFF 1 1 46
|
|
47 41 6.816000 3.459000 -4.998000 5 A 21 "ALA " " HA " 1 0 FFFFFF 1 1 47
|
|
48 41 6.253000 3.275000 -2.540000 5 A 21 "ALA " "1HB " 1 0 FFFFFF 1 1 48
|
|
49 41 7.394000 1.922000 -2.355000 5 A 21 "ALA " "2HB " 1 0 FFFFFF 1 1 49
|
|
50 41 7.993000 3.553000 -2.743000 5 A 21 "ALA " "3HB " 1 0 FFFFFF 1 1 50
|
|
51 25 8.704000 0.582000 -4.741000 6 A 38 "ALA " " N " 7 0 2F2FFF 0 1 51
|
|
52 3 9.958000 0.338000 -5.447000 6 A 10 "ALA " " CA " 6 0 1EE11E 0 1 52
|
|
53 7 9.804000 0.592000 -6.928000 6 A 10 "ALA " " C " 6 0 1EE11E 0 1 53
|
|
54 15 8.734000 0.968000 -7.421000 6 A 75 "ALA " " O " 8 0 FF5757 0 1 54
|
|
55 3 10.398000 -1.103000 -5.133000 6 A 10 "ALA " " CB " 6 0 1EE11E 0 1 55
|
|
56 43 8.163000 -0.116000 -4.120000 6 A 21 "ALA " " H " 1 0 FFFFFF 0 1 56
|
|
57 41 10.720000 1.045000 -5.071000 6 A 21 "ALA " " HA " 1 0 FFFFFF 0 1 57
|
|
58 41 10.542000 -1.260000 -4.047000 6 A 21 "ALA " "1HB " 1 0 FFFFFF 0 1 58
|
|
59 41 9.652000 -1.849000 -5.470000 6 A 21 "ALA " "2HB " 1 0 FFFFFF 0 1 59
|
|
60 41 11.356000 -1.357000 -5.620000 6 A 21 "ALA " "3HB " 1 0 FFFFFF 0 1 60
|
|
:::
|
|
}
|
|
m_bond[118] {
|
|
# First column is bond index #
|
|
i_m_from
|
|
i_m_to
|
|
i_m_order
|
|
i_m_from_rep
|
|
i_m_to_rep
|
|
b_m_thin_bond
|
|
:::
|
|
1 1 2 1 2 2 1
|
|
2 1 6 1 2 2 1
|
|
3 2 1 1 2 2 1
|
|
4 2 3 1 2 2 1
|
|
5 2 5 1 2 2 1
|
|
6 2 7 1 2 2 1
|
|
7 3 2 1 2 2 1
|
|
8 3 4 2 2 2 1
|
|
9 3 11 1 2 2 1
|
|
10 4 3 2 2 2 1
|
|
11 5 2 1 2 2 1
|
|
12 5 8 1 2 2 1
|
|
13 5 9 1 2 2 1
|
|
14 5 10 1 2 2 1
|
|
15 6 1 1 2 2 1
|
|
16 7 2 1 2 2 1
|
|
17 8 5 1 2 2 1
|
|
18 9 5 1 2 2 1
|
|
19 10 5 1 2 2 1
|
|
20 11 3 1 2 2 1
|
|
21 11 12 1 2 2 1
|
|
22 11 16 1 2 2 1
|
|
23 12 11 1 2 2 1
|
|
24 12 13 1 2 2 1
|
|
25 12 15 1 2 2 1
|
|
26 12 17 1 2 2 1
|
|
27 13 12 1 2 2 1
|
|
28 13 14 2 2 2 1
|
|
29 13 21 1 2 2 1
|
|
30 14 13 2 2 2 1
|
|
31 15 12 1 2 2 1
|
|
32 15 18 1 2 2 1
|
|
33 15 19 1 2 2 1
|
|
34 15 20 1 2 2 1
|
|
35 16 11 1 2 2 1
|
|
36 17 12 1 2 2 1
|
|
37 18 15 1 2 2 1
|
|
38 19 15 1 2 2 1
|
|
39 20 15 1 2 2 1
|
|
40 21 13 1 2 2 1
|
|
41 21 22 1 2 2 1
|
|
42 21 26 1 2 2 1
|
|
43 22 21 1 2 2 1
|
|
44 22 23 1 2 2 1
|
|
45 22 25 1 2 2 1
|
|
46 22 27 1 2 2 1
|
|
47 23 22 1 2 2 1
|
|
48 23 24 2 2 2 1
|
|
49 23 31 1 2 2 1
|
|
50 24 23 2 2 2 1
|
|
51 25 22 1 2 2 1
|
|
52 25 28 1 2 2 1
|
|
53 25 29 1 2 2 1
|
|
54 25 30 1 2 2 1
|
|
55 26 21 1 2 2 1
|
|
56 27 22 1 2 2 1
|
|
57 28 25 1 2 2 1
|
|
58 29 25 1 2 2 1
|
|
59 30 25 1 2 2 1
|
|
60 31 23 1 2 2 1
|
|
61 31 32 1 2 2 1
|
|
62 31 36 1 2 2 1
|
|
63 32 31 1 2 2 1
|
|
64 32 33 1 2 2 1
|
|
65 32 35 1 2 2 1
|
|
66 32 37 1 2 2 1
|
|
67 33 32 1 2 2 1
|
|
68 33 34 2 2 2 1
|
|
69 33 41 1 2 2 1
|
|
70 34 33 2 2 2 1
|
|
71 35 32 1 2 2 1
|
|
72 35 38 1 2 2 1
|
|
73 35 39 1 2 2 1
|
|
74 35 40 1 2 2 1
|
|
75 36 31 1 2 2 1
|
|
76 37 32 1 2 2 1
|
|
77 38 35 1 2 2 1
|
|
78 39 35 1 2 2 1
|
|
79 40 35 1 2 2 1
|
|
80 41 33 1 2 2 1
|
|
81 41 42 1 2 2 1
|
|
82 41 46 1 2 2 1
|
|
83 42 41 1 2 2 1
|
|
84 42 43 1 2 2 1
|
|
85 42 45 1 2 2 1
|
|
86 42 47 1 2 2 1
|
|
87 43 42 1 2 2 1
|
|
88 43 44 2 2 2 1
|
|
89 43 51 1 2 2 1
|
|
90 44 43 2 2 2 1
|
|
91 45 42 1 2 2 1
|
|
92 45 48 1 2 2 1
|
|
93 45 49 1 2 2 1
|
|
94 45 50 1 2 2 1
|
|
95 46 41 1 2 2 1
|
|
96 47 42 1 2 2 1
|
|
97 48 45 1 2 2 1
|
|
98 49 45 1 2 2 1
|
|
99 50 45 1 2 2 1
|
|
100 51 43 1 2 2 1
|
|
101 51 52 1 2 2 1
|
|
102 51 56 1 2 2 1
|
|
103 52 51 1 2 2 1
|
|
104 52 53 1 2 2 1
|
|
105 52 55 1 2 2 1
|
|
106 52 57 1 2 2 1
|
|
107 53 52 1 2 2 1
|
|
108 53 54 2 2 2 1
|
|
109 54 53 2 2 2 1
|
|
110 55 52 1 2 2 1
|
|
111 55 58 1 2 2 1
|
|
112 55 59 1 2 2 1
|
|
113 55 60 1 2 2 1
|
|
114 56 51 1 2 2 1
|
|
115 57 52 1 2 2 1
|
|
116 58 55 1 2 2 1
|
|
117 59 55 1 2 2 1
|
|
118 60 55 1 2 2 1
|
|
:::
|
|
}
|
|
}
|
|
|
|
f_m_ct {
|
|
s_m_title
|
|
s_m_entry_id
|
|
s_m_entry_name
|
|
s_m_source_file
|
|
i_m_source_file_index
|
|
i_m_ct_format
|
|
:::
|
|
x_ballstick
|
|
7
|
|
x.1
|
|
/tmp/x.pdb
|
|
1
|
|
2
|
|
m_atom[60] {
|
|
# First column is atom index #
|
|
i_m_mmod_type
|
|
r_m_x_coord
|
|
r_m_y_coord
|
|
r_m_z_coord
|
|
i_m_residue_number
|
|
s_m_mmod_res
|
|
i_m_color
|
|
s_m_pdb_residue_name
|
|
s_m_pdb_atom_name
|
|
i_m_atomic_number
|
|
i_m_formal_charge
|
|
i_m_representation
|
|
s_m_color_rgb
|
|
i_m_secondary_structure
|
|
r_m_pdb_occupancy
|
|
i_pdb_PDB_serial
|
|
:::
|
|
1 34 1.968000 -1.400000 -2.402000 1 A 38 "ALA " " N " 7 1 3 2F2FFF 0 1 1
|
|
2 3 2.644000 -0.106000 -2.402000 1 A 10 "ALA " " CA " 6 0 3 1EE11E 0 1 2
|
|
3 2 4.144000 -0.280000 -2.402000 1 A 10 "ALA " " C " 6 0 3 1EE11E 0 1 3
|
|
4 15 4.878000 0.354000 -3.168000 1 A 75 "ALA " " O " 8 0 3 FF5757 0 1 4
|
|
5 3 2.136000 0.686000 -1.185000 1 A 10 "ALA " " CB " 6 0 3 1EE11E 0 1 5
|
|
6 44 2.514000 -2.332000 -2.402000 1 A 21 "ALA " " H " 1 0 3 FFFFFF 0 1 6
|
|
7 41 2.376000 0.433000 -3.330000 1 A 21 "ALA " " HA " 1 0 3 FFFFFF 0 1 7
|
|
8 41 1.040000 0.836000 -1.221000 1 A 21 "ALA " "1HB " 1 0 3 FFFFFF 0 1 8
|
|
9 41 2.360000 0.172000 -0.230000 1 A 21 "ALA " "2HB " 1 0 3 FFFFFF 0 1 9
|
|
10 41 2.592000 1.691000 -1.128000 1 A 21 "ALA " "3HB " 1 0 3 FFFFFF 0 1 10
|
|
11 25 4.750000 -1.234000 -1.461000 2 A 38 "ALA " " N " 7 0 3 2F2FFF 1 1 11
|
|
12 3 6.190000 -1.180000 -1.696000 2 A 10 "ALA " " CA " 6 0 3 1EE11E 1 1 12
|
|
13 2 6.515000 -1.493000 -3.137000 2 A 10 "ALA " " C " 6 0 3 1EE11E 1 1 13
|
|
14 15 7.296000 -0.799000 -3.799000 2 A 75 "ALA " " O " 8 0 3 FF5757 1 1 14
|
|
15 3 6.860000 -2.153000 -0.710000 2 A 10 "ALA " " CB " 6 0 3 1EE11E 1 1 15
|
|
16 43 4.234000 -1.850000 -0.740000 2 A 21 "ALA " " H " 1 0 3 FFFFFF 1 1 16
|
|
17 41 6.543000 -0.151000 -1.495000 2 A 21 "ALA " " HA " 1 0 3 FFFFFF 1 1 17
|
|
18 41 6.642000 -1.886000 0.342000 2 A 21 "ALA " "1HB " 1 0 3 FFFFFF 1 1 18
|
|
19 41 6.519000 -3.196000 -0.856000 2 A 21 "ALA " "2HB " 1 0 3 FFFFFF 1 1 19
|
|
20 41 7.960000 -2.153000 -0.816000 2 A 21 "ALA " "3HB " 1 0 3 FFFFFF 1 1 20
|
|
21 25 5.882000 -2.657000 -3.773000 3 A 38 "ALA " " N " 7 0 3 2F2FFF 1 1 21
|
|
22 3 6.384000 -2.698000 -5.144000 3 A 10 "ALA " " CA " 6 0 3 1EE11E 1 1 22
|
|
23 2 6.090000 -1.404000 -5.865000 3 A 10 "ALA " " C " 6 0 3 1EE11E 1 1 23
|
|
24 15 6.950000 -0.813000 -6.529000 3 A 75 "ALA " " O " 8 0 3 FF5757 1 1 24
|
|
25 3 5.758000 -3.921000 -5.834000 3 A 10 "ALA " " CB " 6 0 3 1EE11E 1 1 25
|
|
26 43 5.185000 -3.345000 -3.318000 3 A 21 "ALA " " H " 1 0 3 FFFFFF 1 1 26
|
|
27 41 7.484000 -2.814000 -5.114000 3 A 21 "ALA " " HA " 1 0 3 FFFFFF 1 1 27
|
|
28 41 6.015000 -4.863000 -5.313000 3 A 21 "ALA " "1HB " 1 0 3 FFFFFF 1 1 28
|
|
29 41 4.652000 -3.861000 -5.866000 3 A 21 "ALA " "2HB " 1 0 3 FFFFFF 1 1 29
|
|
30 41 6.108000 -4.030000 -6.877000 3 A 21 "ALA " "3HB " 1 0 3 FFFFFF 1 1 30
|
|
31 25 4.740000 -0.830000 -5.776000 4 A 38 "ALA " " N " 7 0 3 2F2FFF 1 1 31
|
|
32 3 4.765000 0.399000 -6.564000 4 A 10 "ALA " " CA " 6 0 3 1EE11E 1 1 32
|
|
33 2 5.836000 1.339000 -6.065000 4 A 10 "ALA " " C " 6 0 3 1EE11E 1 1 33
|
|
34 15 6.624000 1.903000 -6.833000 4 A 75 "ALA " " O " 8 0 3 FF5757 1 1 34
|
|
35 3 3.357000 1.016000 -6.510000 4 A 10 "ALA " " CB " 6 0 3 1EE11E 1 1 35
|
|
36 43 3.897000 -1.236000 -5.235000 4 A 21 "ALA " " H " 1 0 3 FFFFFF 1 1 36
|
|
37 41 5.015000 0.143000 -7.611000 4 A 21 "ALA " " HA " 1 0 3 FFFFFF 1 1 37
|
|
38 41 2.591000 0.328000 -6.915000 4 A 21 "ALA " "1HB " 1 0 3 FFFFFF 1 1 38
|
|
39 41 3.051000 1.268000 -5.476000 4 A 21 "ALA " "2HB " 1 0 3 FFFFFF 1 1 39
|
|
40 41 3.292000 1.947000 -7.104000 4 A 21 "ALA " "3HB " 1 0 3 FFFFFF 1 1 40
|
|
41 25 5.944000 1.593000 -4.621000 5 A 38 "ALA " " N " 7 0 3 2F2FFF 1 1 41
|
|
42 3 7.053000 2.527000 -4.451000 5 A 10 "ALA " " CA " 6 0 3 1EE11E 1 1 42
|
|
43 2 8.325000 1.970000 -5.045000 5 A 10 "ALA " " C " 6 0 3 1EE11E 1 1 43
|
|
44 15 9.056000 2.644000 -5.780000 5 A 75 "ALA " " O " 8 0 3 FF5757 1 1 44
|
|
45 3 7.181000 2.832000 -2.949000 5 A 10 "ALA " " CB " 6 0 3 1EE11E 1 1 45
|
|
46 43 5.327000 1.172000 -3.841000 5 A 21 "ALA " " H " 1 0 3 FFFFFF 1 1 46
|
|
47 41 6.816000 3.459000 -4.998000 5 A 21 "ALA " " HA " 1 0 3 FFFFFF 1 1 47
|
|
48 41 6.253000 3.275000 -2.540000 5 A 21 "ALA " "1HB " 1 0 3 FFFFFF 1 1 48
|
|
49 41 7.394000 1.922000 -2.355000 5 A 21 "ALA " "2HB " 1 0 3 FFFFFF 1 1 49
|
|
50 41 7.993000 3.553000 -2.743000 5 A 21 "ALA " "3HB " 1 0 3 FFFFFF 1 1 50
|
|
51 25 8.704000 0.582000 -4.741000 6 A 38 "ALA " " N " 7 0 3 2F2FFF 0 1 51
|
|
52 3 9.958000 0.338000 -5.447000 6 A 10 "ALA " " CA " 6 0 3 1EE11E 0 1 52
|
|
53 7 9.804000 0.592000 -6.928000 6 A 10 "ALA " " C " 6 0 3 1EE11E 0 1 53
|
|
54 15 8.734000 0.968000 -7.421000 6 A 75 "ALA " " O " 8 0 3 FF5757 0 1 54
|
|
55 3 10.398000 -1.103000 -5.133000 6 A 10 "ALA " " CB " 6 0 3 1EE11E 0 1 55
|
|
56 43 8.163000 -0.116000 -4.120000 6 A 21 "ALA " " H " 1 0 3 FFFFFF 0 1 56
|
|
57 41 10.720000 1.045000 -5.071000 6 A 21 "ALA " " HA " 1 0 3 FFFFFF 0 1 57
|
|
58 41 10.542000 -1.260000 -4.047000 6 A 21 "ALA " "1HB " 1 0 3 FFFFFF 0 1 58
|
|
59 41 9.652000 -1.849000 -5.470000 6 A 21 "ALA " "2HB " 1 0 3 FFFFFF 0 1 59
|
|
60 41 11.356000 -1.357000 -5.620000 6 A 21 "ALA " "3HB " 1 0 3 FFFFFF 0 1 60
|
|
:::
|
|
}
|
|
m_bond[59] {
|
|
# First column is bond index #
|
|
i_m_from
|
|
i_m_to
|
|
i_m_order
|
|
i_m_from_rep
|
|
i_m_to_rep
|
|
:::
|
|
1 1 2 1 3 3
|
|
2 1 6 1 3 3
|
|
3 2 3 1 3 3
|
|
4 2 5 1 3 3
|
|
5 2 7 1 3 3
|
|
6 3 4 2 3 3
|
|
7 3 11 1 3 3
|
|
8 5 8 1 3 3
|
|
9 5 9 1 3 3
|
|
10 5 10 1 3 3
|
|
11 11 12 1 3 3
|
|
12 11 16 1 3 3
|
|
13 12 13 1 3 3
|
|
14 12 15 1 3 3
|
|
15 12 17 1 3 3
|
|
16 13 14 2 3 3
|
|
17 13 21 1 3 3
|
|
18 15 18 1 3 3
|
|
19 15 19 1 3 3
|
|
20 15 20 1 3 3
|
|
21 21 22 1 3 3
|
|
22 21 26 1 3 3
|
|
23 22 23 1 3 3
|
|
24 22 25 1 3 3
|
|
25 22 27 1 3 3
|
|
26 23 24 2 3 3
|
|
27 23 31 1 3 3
|
|
28 25 28 1 3 3
|
|
29 25 29 1 3 3
|
|
30 25 30 1 3 3
|
|
31 31 32 1 3 3
|
|
32 31 36 1 3 3
|
|
33 32 33 1 3 3
|
|
34 32 35 1 3 3
|
|
35 32 37 1 3 3
|
|
36 33 34 2 3 3
|
|
37 33 41 1 3 3
|
|
38 35 38 1 3 3
|
|
39 35 39 1 3 3
|
|
40 35 40 1 3 3
|
|
41 41 42 1 3 3
|
|
42 41 46 1 3 3
|
|
43 42 43 1 3 3
|
|
44 42 45 1 3 3
|
|
45 42 47 1 3 3
|
|
46 43 44 2 3 3
|
|
47 43 51 1 3 3
|
|
48 45 48 1 3 3
|
|
49 45 49 1 3 3
|
|
50 45 50 1 3 3
|
|
51 51 52 1 3 3
|
|
52 51 56 1 3 3
|
|
53 52 53 1 3 3
|
|
54 52 55 1 3 3
|
|
55 52 57 1 3 3
|
|
56 53 54 2 3 3
|
|
57 55 58 1 3 3
|
|
58 55 59 1 3 3
|
|
59 55 60 1 3 3
|
|
:::
|
|
}
|
|
}
|
|
|