172 lines
7.8 KiB
Plaintext
172 lines
7.8 KiB
Plaintext
{
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s_m_m2io_version
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:::
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1.0.0
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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_name
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r_mmod_Potential_Energy-MMFF94s
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b_mmod_Minimization_Converged-MMFF94s
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r_mmod_RMS_Derivative-MMFF94s
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i_mmod_Times_Found-MMFF94s
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r_mmod_Relative_Potential_Energy-MMFF94s
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i_mmod_Conformation-MMFF94s
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:::
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120_ligand
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120_ligand-imp1
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-381.340515
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1
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0.026855
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286
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0.000000
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1
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m_depend[6] {
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# First column is dependency index #
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i_m_depend_dependency
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s_m_depend_property
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:::
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1 20 r_mmod_Potential_Energy-MMFF94s
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2 20 b_mmod_Minimization_Converged-MMFF94s
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3 20 r_mmod_RMS_Derivative-MMFF94s
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4 20 i_mmod_Times_Found-MMFF94s
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5 20 r_mmod_Relative_Potential_Energy-MMFF94s
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6 20 i_mmod_Conformation-MMFF94s
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:::
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}
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m_atom[31] {
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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_insertion_code
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s_m_mmod_res
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s_m_chain_name
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i_m_color
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r_m_charge1
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r_m_charge2
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s_m_pdb_residue_name
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s_m_pdb_atom_name
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s_m_grow_name
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i_m_atomic_number
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i_m_formal_charge
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i_m_representation
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i_m_visibility
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s_m_atom_name
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i_m_template_index
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:::
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1 2 11.984135 -11.760069 23.013905 1 " " X " " 2 -0.02200 -0.02200 "120 " " C1 " " " 6 0 0 1 "" 0
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2 2 13.208349 -11.173679 23.384226 1 " " X " " 2 -0.15000 -0.15000 "120 " " C2 " " " 6 0 0 1 "" 0
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3 2 14.362994 -11.301371 22.599768 1 " " X " " 2 -0.15000 -0.15000 "120 " " C3 " " " 6 0 0 1 "" 0
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4 2 14.239100 -12.042852 21.425503 1 " " X " " 2 -0.15160 -0.15160 "120 " " C4 " " " 6 0 0 1 "" 0
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5 2 13.054782 -12.638860 21.020433 1 " " X " " 2 0.22720 0.22720 "120 " " C5 " " " 6 0 0 1 "" 0
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6 2 11.908733 -12.501834 21.817947 1 " " X " " 2 -0.15000 -0.15000 "120 " " C6 " " " 6 0 0 1 "" 0
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7 2 10.789842 -11.600774 23.865000 1 " " X " " 2 0.73080 0.73080 "120 " " C7 " " " 6 0 0 1 "" 0
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8 31 10.486083 -10.416385 24.342833 1 " " X " " 4 -0.75440 -0.75440 "120 " " N1 " " " 7 1 0 1 "" 0
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9 25 10.037661 -12.640939 24.134905 1 " " X " " 4 -0.75440 -0.75440 "120 " " N2 " " " 7 0 0 1 "" 0
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10 25 15.136821 -12.366893 20.440437 1 " " X " " 4 0.03320 0.03320 "120 " " N3 " " " 7 0 0 1 "" 0
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11 25 13.224428 -13.301163 19.828604 1 " " X " " 4 -0.56530 -0.56530 "120 " " N4 " " " 7 0 0 1 "" 0
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12 2 14.494176 -13.128652 19.486595 1 " " X " " 2 0.14150 0.14150 "120 " " C8 " " " 6 0 0 1 "" 0
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13 2 15.214800 -13.595745 18.348326 1 " " X " " 2 0.05940 0.05940 "120 " " C1'" " " 6 0 0 1 "" 0
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14 2 14.576707 -14.340115 17.423361 1 " " X " " 2 -0.15000 -0.15000 "120 " " C2'" " " 6 0 0 1 "" 0
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15 2 15.251211 -14.842622 16.248535 1 " " X " " 2 -0.15000 -0.15000 "120 " " C3'" " " 6 0 0 1 "" 0
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16 2 16.545845 -14.571273 16.056757 1 " " X " " 2 -0.04100 -0.04100 "120 " " C4'" " " 6 0 0 1 "" 0
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17 25 17.234674 -13.817963 16.971483 1 " " X " " 4 -0.53900 -0.53900 "120 " " N5'" " " 7 0 0 1 "" 0
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18 2 16.677948 -13.296389 18.119677 1 " " X " " 2 0.61560 0.61560 "120 " " C6'" " " 6 0 0 1 "" 0
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19 15 17.346474 -12.625440 18.907215 1 " " X " " 16 -0.57000 -0.57000 "120 " " O6'" " " 8 0 0 1 "" 0
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20 41 13.278232 -10.609817 24.315216 1 " " X " " 21 0.15000 0.15000 "120 " " HC2" " " 1 0 0 1 "" 0
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21 41 15.303086 -10.846291 22.898232 1 " " X " " 21 0.15000 0.15000 "120 " " HC3" " " 1 0 0 1 "" 0
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22 41 10.975629 -12.957280 21.499336 1 " " X " " 21 0.15000 0.15000 "120 " " HC6" " " 1 0 0 1 "" 0
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23 44 11.045464 -9.604906 24.121943 1 " " X " " 21 0.45000 0.45000 "120 " "1HH1" " " 1 0 0 1 "" 0
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24 44 9.676047 -10.275551 24.927372 1 " " X " " 21 0.45000 0.45000 "120 " "2HH1" " " 1 0 0 1 "" 0
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25 43 10.275645 -13.562348 23.797274 1 " " X " " 21 0.45000 0.45000 "120 " "1HH2" " " 1 0 0 1 "" 0
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26 43 9.212526 -12.566792 24.710039 1 " " X " " 21 0.45000 0.45000 "120 " "2HH2" " " 1 0 0 1 "" 0
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27 43 16.113317 -12.094904 20.409389 1 " " X " " 21 0.27000 0.27000 "120 " " HN3" " " 1 0 0 1 "" 0
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28 41 13.523898 -14.593143 17.525106 1 " " X " " 21 0.15000 0.15000 "120 " "HC2'" " " 1 0 0 1 "" 0
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29 41 14.687204 -15.437621 15.536089 1 " " X " " 21 0.15000 0.15000 "120 " "HC3'" " " 1 0 0 1 "" 0
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30 41 17.099112 -14.924771 15.191031 1 " " X " " 21 0.15000 0.15000 "120 " "HC4'" " " 1 0 0 1 "" 0
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31 43 18.219620 -13.622463 16.807367 1 " " X " " 21 0.37000 0.37000 "120 " "HN5'" " " 1 0 0 1 "" 0
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:::
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}
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m_bond[66] {
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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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i_m_from_rep
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i_m_to_rep
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:::
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1 1 2 2 1 1
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2 1 6 1 1 1
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3 1 7 1 1 1
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4 2 1 2 1 1
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5 2 20 1 1 1
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6 2 3 1 1 1
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7 3 2 1 1 1
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8 3 21 1 1 1
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9 3 4 2 1 1
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10 4 3 2 1 1
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11 4 5 1 1 1
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12 4 10 1 1 1
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13 5 4 1 1 1
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14 5 6 2 1 1
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15 5 11 1 1 1
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16 6 1 1 1 1
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17 6 5 2 1 1
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18 6 22 1 1 1
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19 7 1 1 1 1
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20 7 8 2 1 1
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21 7 9 1 1 1
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22 8 7 2 1 1
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23 8 23 1 1 1
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24 8 24 1 1 1
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25 9 7 1 1 1
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26 9 25 1 1 1
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27 9 26 1 1 1
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28 10 4 1 1 1
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29 10 27 1 1 1
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30 10 12 1 1 1
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31 11 5 1 1 1
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32 11 12 2 1 1
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33 12 10 1 1 1
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34 12 11 2 1 1
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35 12 13 1 1 1
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36 13 12 1 1 1
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37 13 14 2 1 1
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38 13 18 1 1 1
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39 14 13 2 1 1
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40 14 28 1 1 1
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41 14 15 1 1 1
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42 15 14 1 1 1
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43 15 29 1 1 1
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44 15 16 2 1 1
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45 16 15 2 1 1
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46 16 30 1 1 1
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47 16 17 1 1 1
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48 17 16 1 1 1
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49 17 18 1 1 1
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50 17 31 1 1 1
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51 18 13 1 1 1
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52 18 17 1 1 1
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53 18 19 2 1 1
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54 19 18 2 1 1
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55 20 2 1 1 1
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56 21 3 1 1 1
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57 22 6 1 1 1
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58 23 8 1 1 1
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59 24 8 1 1 1
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60 25 9 1 1 1
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61 26 9 1 1 1
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62 27 10 1 1 1
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63 28 14 1 1 1
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64 29 15 1 1 1
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65 30 16 1 1 1
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66 31 17 1 1 1
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:::
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}
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}
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