{ s_m_m2io_version ::: 2.0.0 } f_m_ct { s_m_title r_pdb_PDB_CRYST1_a r_pdb_PDB_CRYST1_b r_pdb_PDB_CRYST1_c r_pdb_PDB_CRYST1_alpha r_pdb_PDB_CRYST1_beta r_pdb_PDB_CRYST1_gamma s_pdb_PDB_CRYST1_Space_Group i_pdb_PDB_CRYST1_z ::: "" 38.145 38.145 38.145 90 90 90 "P 1" 1 m_atom[579] { # 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_insertion_code s_m_mmod_res s_m_chain_name i_m_color r_m_charge1 r_m_charge2 s_m_pdb_residue_name s_m_pdb_atom_name s_m_grow_name i_m_atomic_number i_m_formal_charge s_m_atom_name i_m_secondary_structure r_m_pdb_occupancy i_pdb_PDB_serial ::: 1 32 9.842000 24.700000 14.005000 1 " " L A 2 0.00000 0.00000 "LEU " " N " " " 7 1 "" 0 1 1 2 3 9.836000 24.734000 12.535000 1 " " L A 2 0.00000 0.00000 "LEU " " CA " " " 6 0 "" 0 1 2 3 2 11.048000 25.495000 12.018000 1 " " L A 2 0.00000 0.00000 "LEU " " C " " " 6 0 "" 0 1 3 4 15 11.376000 26.517000 12.617000 1 " " L A 2 0.00000 0.00000 "LEU " " O " " " 8 0 "" 0 1 4 5 3 8.522000 25.322000 12.027000 1 " " L A 2 0.00000 0.00000 "LEU " " CB " " " 6 0 "" 0 1 5 6 3 8.360000 24.996000 10.545000 1 " " L A 2 0.00000 0.00000 "LEU " " CG " " " 6 0 "" 0 1 6 7 3 8.347000 23.528000 10.128000 1 " " L A 2 0.00000 0.00000 "LEU " " CD1" " " 6 0 "" 0 1 7 8 3 7.098000 25.703000 10.059000 1 " " L A 2 0.00000 0.00000 "LEU " " CD2" " " 6 0 "" 0 1 8 9 41 9.998000 23.685000 12.289000 1 " " L A 2 0.00000 0.00000 "LEU " " HA " " " 1 0 "" 0 1 9 10 41 8.414000 26.385000 12.241000 1 " " L A 2 0.00000 0.00000 "LEU " " HB3" " " 1 0 "" 0 1 10 11 41 7.733000 24.766000 12.534000 1 " " L A 2 0.00000 0.00000 "LEU " "2HB " " " 1 0 "" 0 1 11 12 41 9.166000 25.428000 9.951000 1 " " L A 2 0.00000 0.00000 "LEU " " HG " " " 1 0 "" 0 1 12 13 41 7.460000 23.113000 10.607000 1 " " L A 2 0.00000 0.00000 "LEU " "1HD1" " " 1 0 "" 0 1 13 14 41 8.249000 23.444000 9.045000 1 " " L A 2 0.00000 0.00000 "LEU " "2HD1" " " 1 0 "" 0 1 14 15 41 9.229000 22.979000 10.457000 1 " " L A 2 0.00000 0.00000 "LEU 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9.565000 2 " " S A 2 0.00000 0.00000 "SER " " CB " " " 6 0 "" 0 1 26 27 16 13.160000 24.400000 8.358000 2 " " S A 2 0.00000 0.00000 "SER " " OG " " " 8 0 "" 0 1 27 28 43 11.695000 24.097000 10.615000 2 " " S A 2 0.00000 0.00000 "SER " " H " " " 1 0 "" 0 1 28 29 41 13.174000 26.470000 10.942000 2 " " S A 2 0.00000 0.00000 "SER " " HA " " " 1 0 "" 0 1 29 30 41 13.980000 24.123000 10.251000 2 " " S A 2 0.00000 0.00000 "SER " " HB3" " " 1 0 "" 0 1 30 31 41 14.553000 25.480000 9.252000 2 " " S A 2 0.00000 0.00000 "SER " "2HB " " " 1 0 "" 0 1 31 32 42 12.497000 23.737000 8.568000 2 " " S A 2 0.00000 0.00000 "SER " " HG " " " 1 0 "" 0 1 32 33 25 12.748000 28.023000 9.077000 3 " " D A 2 0.00000 0.00000 "ASP " " N " " " 7 0 "" 1 1 33 34 3 12.399000 28.988000 8.054000 3 " " D A 2 0.00000 0.00000 "ASP " " CA " " " 6 0 "" 1 1 34 35 2 12.706000 28.464000 6.659000 3 " " D A 2 0.00000 0.00000 "ASP " " C " " " 6 0 "" 1 1 35 36 15 12.394000 29.111000 5.662000 3 " " D A 2 0.00000 0.00000 "ASP " " O " " 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" E A 2 0.00000 0.00000 "GLU " " C " " " 6 0 "" 1 1 47 48 15 12.185000 25.760000 3.633000 4 " " E A 2 0.00000 0.00000 "GLU " " O " " " 8 0 "" 1 1 48 49 3 14.895000 25.798000 5.496000 4 " " E A 2 0.00000 0.00000 "GLU " " CB " " " 6 0 "" 1 1 49 50 3 16.146000 26.668000 5.579000 4 " " E A 2 0.00000 0.00000 "GLU " " CG " " " 6 0 "" 1 1 50 51 2 16.686000 27.500000 4.424000 4 " " E A 2 0.00000 0.00000 "GLU " " CD " " " 6 0 "" 1 1 51 52 15 16.330000 27.133000 3.283000 4 " " E A 2 0.00000 0.00000 "GLU " " OE1" " " 8 0 "" 1 1 52 53 18 17.245000 28.592000 4.662000 4 " " E A 2 0.00000 0.00000 "GLU " " OE2" " " 8 -1 "" 1 1 53 54 43 13.545000 26.827000 7.450000 4 " " E A 2 0.00000 0.00000 "GLU " " H " " " 1 0 "" 1 1 54 55 41 13.898000 27.414000 4.544000 4 " " E A 2 0.00000 0.00000 "GLU " " HA " " " 1 0 "" 1 1 55 56 41 14.972000 25.155000 4.619000 4 " " E A 2 0.00000 0.00000 "GLU " " HB3" " " 1 0 "" 1 1 56 57 41 14.802000 25.183000 6.391000 4 " " E A 2 0.00000 0.00000 "GLU " "2HB " " " 1 0 "" 1 1 57 58 41 16.977000 26.007000 5.826000 4 " " E A 2 0.00000 0.00000 "GLU " " HG3" " " 1 0 "" 1 1 58 59 41 16.078000 27.461000 6.324000 4 " " E A 2 0.00000 0.00000 "GLU " "2HG " " " 1 0 "" 1 1 59 60 25 11.841000 25.126000 5.744000 5 " " D A 2 0.00000 0.00000 "ASP " " N " " " 7 0 "" 1 1 60 61 3 10.528000 24.533000 5.582000 5 " " D A 2 0.00000 0.00000 "ASP " " CA " " " 6 0 "" 1 1 61 62 2 9.389000 25.527000 5.407000 5 " " D A 2 0.00000 0.00000 "ASP " " C " " " 6 0 "" 1 1 62 63 15 8.493000 25.243000 4.616000 5 " " D A 2 0.00000 0.00000 "ASP " " O " " " 8 0 "" 1 1 63 64 3 10.234000 23.642000 6.785000 5 " " D A 2 0.00000 0.00000 "ASP " " CB " " " 6 0 "" 1 1 64 65 2 10.938000 22.296000 6.865000 5 " " D A 2 0.00000 0.00000 "ASP " " CG " " " 6 0 "" 1 1 65 66 15 11.000000 21.703000 5.766000 5 " " D A 2 0.00000 0.00000 "ASP " " OD1" " " 8 0 "" 1 1 66 67 18 11.458000 21.918000 7.937000 5 " " D A 2 0.00000 0.00000 "ASP " " OD2" " " 8 -1 "" 1 1 67 68 43 12.303000 25.168000 6.641000 5 " " D A 2 0.00000 0.00000 "ASP " " H " " " 1 0 "" 1 1 68 69 41 10.545000 23.832000 4.747000 5 " " D A 2 0.00000 0.00000 "ASP " " HA " " " 1 0 "" 1 1 69 70 41 9.169000 23.416000 6.731000 5 " " D A 2 0.00000 0.00000 "ASP " " HB3" " " 1 0 "" 1 1 70 71 41 10.437000 24.225000 7.684000 5 " " D A 2 0.00000 0.00000 "ASP " "2HB " " " 1 0 "" 1 1 71 72 25 9.443000 26.697000 6.048000 6 " " F A 2 0.00000 0.00000 "PHE " " N " " " 7 0 "" 1 1 72 73 3 8.508000 27.762000 5.747000 6 " " F A 2 0.00000 0.00000 "PHE " " CA " " " 6 0 "" 1 1 73 74 2 8.694000 28.412000 4.383000 6 " " F A 2 0.00000 0.00000 "PHE " " C " " " 6 0 "" 1 1 74 75 15 7.774000 28.575000 3.585000 6 " " F A 2 0.00000 0.00000 "PHE " " O " " " 8 0 "" 1 1 75 76 3 8.615000 28.858000 6.803000 6 " " F A 2 0.00000 0.00000 "PHE " " CB " " " 6 0 "" 1 1 76 77 2 7.558000 29.935000 6.835000 6 " " F A 2 0.00000 0.00000 "PHE " " CG " " " 6 0 "" 1 1 77 78 2 7.522000 30.947000 5.868000 6 " " F A 2 0.00000 0.00000 "PHE " " CD1" " " 6 0 "" 1 1 78 79 2 6.375000 29.634000 7.521000 6 " " F A 2 0.00000 0.00000 "PHE " " CD2" " " 6 0 "" 1 1 79 80 2 6.427000 31.813000 5.762000 6 " " F A 2 0.00000 0.00000 "PHE " " CE1" " " 6 0 "" 1 1 80 81 2 5.276000 30.497000 7.434000 6 " " F A 2 0.00000 0.00000 "PHE " " CE2" " " 6 0 "" 1 1 81 82 2 5.325000 31.623000 6.604000 6 " " F A 2 0.00000 0.00000 "PHE " " CZ " " " 6 0 "" 1 1 82 83 41 4.422000 32.211000 6.534000 6 " " F A 2 0.00000 0.00000 "PHE " " HZ " " " 1 0 "" 1 1 83 84 43 10.229000 26.825000 6.669000 6 " " F A 2 0.00000 0.00000 "PHE " " H " " " 1 0 "" 1 1 84 85 41 7.509000 27.339000 5.853000 6 " " F A 2 0.00000 0.00000 "PHE " " HA " " " 1 0 "" 1 1 85 86 41 9.579000 29.337000 6.632000 6 " " F A 2 0.00000 0.00000 "PHE " " HB3" " " 1 0 "" 1 1 86 87 41 8.640000 28.319000 7.751000 6 " " F A 2 0.00000 0.00000 "PHE " "2HB " " " 1 0 "" 1 1 87 88 41 8.363000 30.955000 5.192000 6 " " F A 2 0.00000 0.00000 "PHE " " HD1" " " 1 0 "" 1 1 88 89 41 6.249000 28.738000 8.110000 6 " " F A 2 0.00000 0.00000 "PHE " " HD2" " " 1 0 "" 1 1 89 90 41 6.477000 32.582000 5.005000 6 " " F A 2 0.00000 0.00000 "PHE " " HE1" " " 1 0 "" 1 1 90 91 41 4.318000 30.287000 7.887000 6 " " F A 2 0.00000 0.00000 "PHE " " HE2" " " 1 0 "" 1 1 91 92 25 9.923000 28.534000 3.877000 7 " " K A 2 0.00000 0.00000 "LYS " " N " " " 7 0 "" 1 1 92 93 3 10.242000 29.119000 2.591000 7 " " K A 2 0.00000 0.00000 "LYS " " CA " " " 6 0 "" 1 1 93 94 2 10.043000 28.053000 1.522000 7 " " K A 2 0.00000 0.00000 "LYS " " C " " " 6 0 "" 1 1 94 95 15 9.648000 28.347000 0.396000 7 " " K A 2 0.00000 0.00000 "LYS " " O " " " 8 0 "" 1 1 95 96 3 11.642000 29.720000 2.678000 7 " " K A 2 0.00000 0.00000 "LYS " " CB " " " 6 0 "" 1 1 96 97 3 12.029000 30.410000 1.373000 7 " " K A 2 0.00000 0.00000 "LYS " " CG " " " 6 0 "" 1 1 97 98 3 13.288000 31.263000 1.498000 7 " " K A 2 0.00000 0.00000 "LYS " " CD " " " 6 0 "" 1 1 98 99 3 14.415000 30.606000 2.291000 7 " " K A 2 0.00000 0.00000 "LYS " " CE " " " 6 0 "" 1 1 99 100 32 15.066000 29.481000 1.602000 7 " " K A 2 0.00000 0.00000 "LYS " " NZ " " " 7 1 "" 1 1 100 101 43 10.706000 28.409000 4.503000 7 " " K A 2 0.00000 0.00000 "LYS " " H " " " 1 0 "" 1 1 101 102 41 9.484000 29.860000 2.338000 7 " " K A 2 0.00000 0.00000 "LYS " " HA " " " 1 0 "" 1 1 102 103 41 12.381000 28.973000 2.966000 7 " " K A 2 0.00000 0.00000 "LYS " " HB3" " " 1 0 "" 1 1 103 104 41 11.552000 30.467000 3.466000 7 " " K A 2 0.00000 0.00000 "LYS " "2HB " " " 1 0 "" 1 1 104 105 41 11.248000 31.133000 1.140000 7 " " K A 2 0.00000 0.00000 "LYS " " HG3" " " 1 0 "" 1 1 105 106 41 12.193000 29.761000 0.512000 7 " " K A 2 0.00000 0.00000 "LYS " "2HG " " " 1 0 "" 1 1 106 107 41 12.984000 32.197000 1.970000 7 " " K A 2 0.00000 0.00000 "LYS " " HD3" " " 1 0 "" 1 1 107 108 41 13.564000 31.452000 0.461000 7 " " K A 2 0.00000 0.00000 "LYS " "2HD " " " 1 0 "" 1 1 108 109 41 14.023000 30.314000 3.265000 7 " " K A 2 0.00000 0.00000 "LYS " " HE3" " " 1 0 "" 1 1 109 110 41 15.240000 31.306000 2.426000 7 " " K A 2 0.00000 0.00000 "LYS " "2HE " " " 1 0 "" 1 1 110 111 44 15.807000 29.133000 2.193000 7 " " K A 2 0.00000 0.00000 "LYS " "1HZ " " " 1 0 "" 1 1 111 112 44 14.397000 28.744000 1.430000 7 " " K A 2 0.00000 0.00000 "LYS " "2HZ " " " 1 0 "" 1 1 112 113 44 15.454000 29.795000 0.724000 7 " " K A 2 0.00000 0.00000 "LYS " "3HZ " " " 1 0 "" 1 1 113 114 25 10.193000 26.763000 1.830000 8 " " A A 2 0.00000 0.00000 "ALA " " N " " " 7 0 "" 1 1 114 115 3 9.815000 25.686000 0.937000 8 " " A A 2 0.00000 0.00000 "ALA " " CA " " " 6 0 "" 1 1 115 116 2 8.320000 25.670000 0.652000 8 " " A A 2 0.00000 0.00000 "ALA " " C " " " 6 0 "" 1 1 116 117 15 7.921000 25.108000 -0.365000 8 " " A A 2 0.00000 0.00000 "ALA " " O " " " 8 0 "" 1 1 117 118 3 10.324000 24.376000 1.532000 8 " " A A 2 0.00000 0.00000 "ALA " " CB " " " 6 0 "" 1 1 118 119 43 10.572000 26.522000 2.735000 8 " " A A 2 0.00000 0.00000 "ALA " " H " " " 1 0 "" 1 1 119 120 41 10.276000 25.837000 -0.039000 8 " " A A 2 0.00000 0.00000 "ALA " " HA " " " 1 0 "" 1 1 120 121 41 9.865000 24.216000 2.508000 8 " " A A 2 0.00000 0.00000 "ALA " "1HB " " " 1 0 "" 1 1 121 122 41 10.025000 23.576000 0.854000 8 " " A A 2 0.00000 0.00000 "ALA " "2HB " " " 1 0 "" 1 1 122 123 41 11.409000 24.379000 1.636000 8 " " A A 2 0.00000 0.00000 "ALA " "3HB " " " 1 0 "" 1 1 123 124 25 7.498000 26.375000 1.433000 9 " " V A 2 0.00000 0.00000 "VAL " " N " " " 7 0 "" 1 1 124 125 3 6.097000 26.519000 1.092000 9 " " V A 2 0.00000 0.00000 "VAL " " CA " " " 6 0 "" 1 1 125 126 2 5.822000 27.899000 0.513000 9 " " V A 2 0.00000 0.00000 "VAL " " C " " " 6 0 "" 1 1 126 127 15 5.175000 27.996000 -0.528000 9 " " V A 2 0.00000 0.00000 "VAL " " O " " " 8 0 "" 1 1 127 128 3 5.147000 26.026000 2.179000 9 " " V A 2 0.00000 0.00000 "VAL " " CB " " " 6 0 "" 1 1 128 129 3 3.668000 26.252000 1.877000 9 " " V A 2 0.00000 0.00000 "VAL " " CG1" " " 6 0 "" 1 1 129 130 3 5.303000 24.520000 2.370000 9 " " V A 2 0.00000 0.00000 "VAL " " CG2" " " 6 0 "" 1 1 130 131 43 7.884000 26.784000 2.272000 9 " " V A 2 0.00000 0.00000 "VAL " " H " " " 1 0 "" 1 1 131 132 41 5.908000 25.800000 0.295000 9 " " V A 2 0.00000 0.00000 "VAL " " HA " " " 1 0 "" 1 1 132 133 41 5.398000 26.544000 3.104000 9 " " V A 2 0.00000 0.00000 "VAL " " HB " " " 1 0 "" 1 1 133 134 41 3.020000 25.938000 2.694000 9 " " V A 2 0.00000 0.00000 "VAL " "1HG1" " " 1 0 "" 1 1 134 135 41 3.642000 27.338000 1.788000 9 " " V A 2 0.00000 0.00000 "VAL " "2HG1" " " 1 0 "" 1 1 135 136 41 3.323000 25.803000 0.945000 9 " " V A 2 0.00000 0.00000 "VAL " "3HG1" " " 1 0 "" 1 1 136 137 41 6.276000 24.303000 2.811000 9 " " V A 2 0.00000 0.00000 "VAL " "1HG2" " " 1 0 "" 1 1 137 138 41 4.516000 24.195000 3.050000 9 " " V A 2 0.00000 0.00000 "VAL " "2HG2" " " 1 0 "" 1 1 138 139 41 5.207000 23.991000 1.422000 9 " " V A 2 0.00000 0.00000 "VAL " "3HG2" " " 1 0 "" 1 1 139 140 25 6.299000 28.960000 1.169000 10 " " F A 2 0.00000 0.00000 "PHE " " N " " " 7 0 "" 1 1 140 141 3 5.920000 30.350000 1.014000 10 " " F A 2 0.00000 0.00000 "PHE " " CA " " " 6 0 "" 1 1 141 142 2 6.898000 31.351000 0.417000 10 " " F A 2 0.00000 0.00000 "PHE " " C " " " 6 0 "" 1 1 142 143 15 6.640000 32.551000 0.348000 10 " " F A 2 0.00000 0.00000 "PHE " " O " " " 8 0 "" 1 1 143 144 3 5.509000 30.863000 2.391000 10 " " F A 2 0.00000 0.00000 "PHE " " CB " " " 6 0 "" 1 1 144 145 2 4.282000 30.186000 2.954000 10 " " F A 2 0.00000 0.00000 "PHE " " CG " " " 6 0 "" 1 1 145 146 2 3.056000 30.377000 2.306000 10 " " F A 2 0.00000 0.00000 "PHE " " CD1" " " 6 0 "" 1 1 146 147 2 4.333000 29.485000 4.165000 10 " " F A 2 0.00000 0.00000 "PHE " " CD2" " " 6 0 "" 1 1 147 148 2 1.862000 29.884000 2.846000 10 " " F A 2 0.00000 0.00000 "PHE " " CE1" " " 6 0 "" 1 1 148 149 2 3.133000 29.118000 4.785000 10 " " F A 2 0.00000 0.00000 "PHE " " CE2" " " 6 0 "" 1 1 149 150 2 1.915000 29.431000 4.170000 10 " " F A 2 0.00000 0.00000 "PHE " " CZ " " " 6 0 "" 1 1 150 151 43 6.892000 28.837000 1.977000 10 " " F A 2 0.00000 0.00000 "PHE " " H " " " 1 0 "" 1 1 151 152 41 5.028000 30.341000 0.387000 10 " " F A 2 0.00000 0.00000 "PHE " " HA " " " 1 0 "" 1 1 152 153 41 5.199000 31.901000 2.269000 10 " " F A 2 0.00000 0.00000 "PHE " " HB3" " " 1 0 "" 1 1 153 154 41 6.329000 30.810000 3.107000 10 " " F A 2 0.00000 0.00000 "PHE " "2HB " " " 1 0 "" 1 1 154 155 41 3.077000 30.906000 1.365000 10 " " F A 2 0.00000 0.00000 "PHE " " HD1" " " 1 0 "" 1 1 155 156 41 5.308000 29.295000 4.587000 10 " " F A 2 0.00000 0.00000 "PHE " " HD2" " " 1 0 "" 1 1 156 157 41 0.965000 30.189000 2.328000 10 " " F A 2 0.00000 0.00000 "PHE " " HE1" " " 1 0 "" 1 1 157 158 41 3.056000 28.649000 5.755000 10 " " F A 2 0.00000 0.00000 "PHE " " HE2" " " 1 0 "" 1 1 158 159 41 0.977000 29.306000 4.690000 10 " " F A 2 0.00000 0.00000 "PHE " " HZ " " " 1 0 "" 1 1 159 160 25 8.084000 30.872000 0.034000 11 " " G A 2 0.00000 0.00000 "GLY " " N " " " 7 0 "" 0 1 160 161 3 8.896000 31.743000 -0.792000 11 " " G A 2 0.00000 0.00000 "GLY " " CA " " " 6 0 "" 0 1 161 162 2 9.741000 32.765000 -0.044000 11 " " G A 2 0.00000 0.00000 "GLY " " C " " " 6 0 "" 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0 1 511 512 3 -1.081000 27.618000 -3.531000 32 " " K A 2 0.00000 0.00000 "LYS " " CA " " " 6 0 "" 0 1 512 513 2 -2.199000 26.799000 -2.903000 32 " " K A 2 0.00000 0.00000 "LYS " " C " " " 6 0 "" 0 1 513 514 15 -2.087000 25.595000 -2.683000 32 " " K A 2 0.00000 0.00000 "LYS " " O " " " 8 0 "" 0 1 514 515 3 0.243000 27.303000 -2.841000 32 " " K A 2 0.00000 0.00000 "LYS " " CB " " " 6 0 "" 0 1 515 516 3 1.483000 27.770000 -3.598000 32 " " K A 2 0.00000 0.00000 "LYS " " CG " " " 6 0 "" 0 1 516 517 3 2.701000 27.188000 -2.885000 32 " " K A 2 0.00000 0.00000 "LYS " " CD " " " 6 0 "" 0 1 517 518 3 3.838000 27.781000 -3.712000 32 " " K A 2 0.00000 0.00000 "LYS " " CE " " " 6 0 "" 0 1 518 519 32 5.157000 27.247000 -3.341000 32 " " K A 2 0.00000 0.00000 "LYS " " NZ " " " 7 1 "" 0 1 519 520 43 -1.538000 29.480000 -2.575000 32 " " K A 2 0.00000 0.00000 "LYS " " H " " " 1 0 "" 0 1 520 521 41 -1.108000 27.278000 -4.566000 32 " " K A 2 0.00000 0.00000 "LYS " " HA " " " 1 0 "" 0 1 521 522 41 0.241000 26.221000 -2.713000 32 " " K A 2 0.00000 0.00000 "LYS " " HB3" " " 1 0 "" 0 1 522 523 41 0.225000 27.785000 -1.863000 32 " " K A 2 0.00000 0.00000 "LYS " "2HB " " " 1 0 "" 0 1 523 524 41 1.584000 28.855000 -3.627000 32 " " K A 2 0.00000 0.00000 "LYS " " HG3" " " 1 0 "" 0 1 524 525 41 1.359000 27.389000 -4.611000 32 " " K A 2 0.00000 0.00000 "LYS " "2HG " " " 1 0 "" 0 1 525 526 41 2.582000 26.105000 -2.911000 32 " " K A 2 0.00000 0.00000 "LYS " " HD3" " " 1 0 "" 0 1 526 527 41 2.672000 27.532000 -1.851000 32 " " K A 2 0.00000 0.00000 "LYS " "2HD " " " 1 0 "" 0 1 527 528 41 3.803000 28.847000 -3.486000 32 " " K A 2 0.00000 0.00000 "LYS " " HE3" " " 1 0 "" 0 1 528 529 41 3.776000 27.635000 -4.790000 32 " " K A 2 0.00000 0.00000 "LYS " "2HE " " " 1 0 "" 0 1 529 530 44 5.239000 26.258000 -3.528000 32 " " K A 2 0.00000 0.00000 "LYS " "1HZ " " " 1 0 "" 0 1 530 531 44 5.843000 27.751000 -3.884000 32 " " K A 2 0.00000 0.00000 "LYS " "2HZ " " " 1 0 "" 0 1 531 532 44 5.314000 27.418000 -2.358000 32 " " K A 2 0.00000 0.00000 "LYS " "3HZ " " " 1 0 "" 0 1 532 533 25 -3.370000 27.383000 -2.639000 33 " " G A 2 0.00000 0.00000 "GLY " " N " " " 7 0 "" 0 1 533 534 3 -4.583000 26.737000 -2.180000 33 " " G A 2 0.00000 0.00000 "GLY " " CA " " " 6 0 "" 0 1 534 535 2 -4.587000 26.485000 -0.679000 33 " " G A 2 0.00000 0.00000 "GLY " " C " " " 6 0 "" 0 1 535 536 15 -5.416000 25.730000 -0.175000 33 " " G A 2 0.00000 0.00000 "GLY " " O " " " 8 0 "" 0 1 536 537 43 -3.455000 28.312000 -3.027000 33 " " G A 2 0.00000 0.00000 "GLY " " H " " " 1 0 "" 0 1 537 538 41 -4.752000 25.813000 -2.732000 33 " " G A 2 0.00000 0.00000 "GLY " " HA3" " " 1 0 "" 0 1 538 539 41 -5.386000 27.442000 -2.396000 33 " " G A 2 0.00000 0.00000 "GLY " "2HA " " " 1 0 "" 0 1 539 540 25 -3.752000 27.173000 0.102000 34 " " L A 2 0.00000 0.00000 "LEU " " N " " " 7 0 "" 0 1 540 541 3 -3.454000 27.010000 1.511000 34 " " L A 2 0.00000 0.00000 "LEU " " CA " " " 6 0 "" 0 1 541 542 2 -4.295000 27.827000 2.483000 34 " " L A 2 0.00000 0.00000 "LEU " " C " " " 6 0 "" 0 1 542 543 15 -5.018000 28.749000 2.114000 34 " " L A 2 0.00000 0.00000 "LEU " " O " " " 8 0 "" 0 1 543 544 3 -1.968000 27.279000 1.728000 34 " " L A 2 0.00000 0.00000 "LEU " " CB " " " 6 0 "" 0 1 544 545 3 -0.934000 26.620000 0.819000 34 " " L A 2 0.00000 0.00000 "LEU " " CG " " " 6 0 "" 0 1 545 546 3 0.349000 27.445000 0.883000 34 " " L A 2 0.00000 0.00000 "LEU " " CD1" " " 6 0 "" 0 1 546 547 3 -0.629000 25.158000 1.129000 34 " " L A 2 0.00000 0.00000 "LEU " " CD2" " " 6 0 "" 0 1 547 548 43 -3.176000 27.803000 -0.438000 34 " " L A 2 0.00000 0.00000 "LEU " " H " " " 1 0 "" 0 1 548 549 41 -3.616000 25.968000 1.784000 34 " " L A 2 0.00000 0.00000 "LEU " " HA " " " 1 0 "" 0 1 549 550 41 -1.776000 26.997000 2.763000 34 " " L A 2 0.00000 0.00000 "LEU " " HB3" " " 1 0 "" 0 1 550 551 41 -1.845000 28.356000 1.615000 34 " " L A 2 0.00000 0.00000 "LEU " "2HB " " " 1 0 "" 0 1 551 552 41 -1.332000 26.674000 -0.195000 34 " " L A 2 0.00000 0.00000 "LEU " " HG " " " 1 0 "" 0 1 552 553 41 0.454000 27.391000 1.966000 34 " " L A 2 0.00000 0.00000 "LEU " "1HD1" " " 1 0 "" 0 1 553 554 41 1.206000 26.966000 0.409000 34 " " L A 2 0.00000 0.00000 "LEU " "2HD1" " " 1 0 "" 0 1 554 555 41 0.298000 28.489000 0.573000 34 " " L A 2 0.00000 0.00000 "LEU " "3HD1" " " 1 0 "" 0 1 555 556 41 -0.123000 25.120000 2.094000 34 " " L A 2 0.00000 0.00000 "LEU " "1HD2" " " 1 0 "" 0 1 556 557 41 -1.513000 24.521000 1.157000 34 " " L A 2 0.00000 0.00000 "LEU " "2HD2" " " 1 0 "" 0 1 557 558 41 0.048000 24.807000 0.350000 34 " " L A 2 0.00000 0.00000 "LEU " "3HD2" " " 1 0 "" 0 1 558 559 25 -4.240000 27.483000 3.772000 35 " " F A 2 0.00000 0.00000 "PHE " " N " " " 7 0 "" 0 1 559 560 3 -5.105000 27.986000 4.820000 35 " " F A 2 0.00000 0.00000 "PHE " " CA " " " 6 0 "" 0 1 560 561 2 -4.218000 28.311000 6.014000 35 " " F A 2 0.00000 0.00000 "PHE " " C " " " 6 0 "" 0 1 561 562 3 -6.159000 26.943000 5.182000 35 " " F A 2 0.00000 0.00000 "PHE " " CB " " " 6 0 "" 0 1 562 563 2 -7.150000 26.805000 4.051000 35 " " F A 2 0.00000 0.00000 "PHE " " CG " " " 6 0 "" 0 1 563 564 2 -7.202000 25.693000 3.203000 35 " " F A 2 0.00000 0.00000 "PHE " " CD1" " " 6 0 "" 0 1 564 565 2 -8.102000 27.814000 3.861000 35 " " F A 2 0.00000 0.00000 "PHE " " CD2" " " 6 0 "" 0 1 565 566 2 -8.167000 25.541000 2.200000 35 " " F A 2 0.00000 0.00000 "PHE " " CE1" " " 6 0 "" 0 1 566 567 2 -9.064000 27.684000 2.852000 35 " " F A 2 0.00000 0.00000 "PHE " " CE2" " " 6 0 "" 0 1 567 568 2 -9.129000 26.546000 2.039000 35 " " F A 2 0.00000 0.00000 "PHE " " CZ " " " 6 0 "" 0 1 568 569 15 -4.446000 29.401000 6.581000 35 " " F A 2 0.00000 0.00000 "PHE " " O " " " 8 0 "" 0 1 569 570 18 -3.417000 27.465000 6.467000 35 " " F A 2 0.00000 0.00000 "PHE " " OXT" " " 8 -1 "" 0 1 570 571 43 -3.660000 26.680000 3.969000 35 " " F A 2 0.00000 0.00000 "PHE " " H " " " 1 0 "" 0 1 571 572 41 -5.558000 28.920000 4.491000 35 " " F A 2 0.00000 0.00000 "PHE " " HA " " " 1 0 "" 0 1 572 573 41 -6.693000 27.345000 6.043000 35 " " F A 2 0.00000 0.00000 "PHE " " HB3" " " 1 0 "" 0 1 573 574 41 -5.613000 26.048000 5.478000 35 " " F A 2 0.00000 0.00000 "PHE " "2HB " " " 1 0 "" 0 1 574 575 41 -6.432000 24.957000 3.381000 35 " " F A 2 0.00000 0.00000 "PHE " " HD1" " " 1 0 "" 0 1 575 576 41 -8.035000 28.765000 4.369000 35 " " F A 2 0.00000 0.00000 "PHE " " HD2" " " 1 0 "" 0 1 576 577 41 -8.252000 24.680000 1.553000 35 " " F A 2 0.00000 0.00000 "PHE " " HE1" " " 1 0 "" 0 1 577 578 41 -9.806000 28.466000 2.781000 35 " " F A 2 0.00000 0.00000 "PHE " " HE2" " " 1 0 "" 0 1 578 579 41 -9.910000 26.492000 1.296000 35 " " F A 2 0.00000 0.00000 "PHE " " HZ " " " 1 0 "" 0 1 579 ::: } m_bond[1170] { # First column is bond index # i_m_from i_m_to i_m_order ::: 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 1 1 6 2 3 1 7 2 5 1 8 2 9 1 9 3 2 1 10 3 4 2 11 3 22 1 12 4 3 2 13 5 2 1 14 5 6 1 15 5 11 1 16 5 10 1 17 6 5 1 18 6 7 1 19 6 8 1 20 6 12 1 21 7 6 1 22 7 13 1 23 7 14 1 24 7 15 1 25 8 6 1 26 8 16 1 27 8 17 1 28 8 18 1 29 9 2 1 30 10 5 1 31 11 5 1 32 12 6 1 33 13 7 1 34 14 7 1 35 15 7 1 36 16 8 1 37 17 8 1 38 18 8 1 39 19 1 1 40 20 1 1 41 21 1 1 42 22 3 1 43 22 23 1 44 22 28 1 45 23 22 1 46 23 24 1 47 23 26 1 48 23 29 1 49 24 23 1 50 24 25 2 51 24 33 1 52 25 24 2 53 26 23 1 54 26 27 1 55 26 31 1 56 26 30 1 57 27 26 1 58 27 32 1 59 28 22 1 60 29 23 1 61 30 26 1 62 31 26 1 63 32 27 1 64 33 24 1 65 33 34 1 66 33 41 1 67 34 33 1 68 34 35 1 69 34 37 1 70 34 42 1 71 35 34 1 72 35 36 2 73 35 45 1 74 36 35 2 75 37 34 1 76 37 38 1 77 37 44 1 78 37 43 1 79 38 37 1 80 38 39 2 81 38 40 1 82 39 38 2 83 40 38 1 84 41 33 1 85 42 34 1 86 43 37 1 87 44 37 1 88 45 35 1 89 45 46 1 90 45 54 1 91 46 45 1 92 46 47 1 93 46 49 1 94 46 55 1 95 47 46 1 96 47 48 2 97 47 60 1 98 48 47 2 99 49 46 1 100 49 50 1 101 49 57 1 102 49 56 1 103 50 49 1 104 50 51 1 105 50 59 1 106 50 58 1 107 51 50 1 108 51 52 2 109 51 53 1 110 52 51 2 111 53 51 1 112 54 45 1 113 55 46 1 114 56 49 1 115 57 49 1 116 58 50 1 117 59 50 1 118 60 47 1 119 60 61 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347 171 168 1 348 171 172 1 349 171 178 1 350 171 177 1 351 172 171 1 352 172 173 1 353 172 180 1 354 172 179 1 355 173 172 1 356 173 174 1 357 174 173 1 358 174 181 1 359 174 182 1 360 174 183 1 361 175 167 1 362 176 168 1 363 177 171 1 364 178 171 1 365 179 172 1 366 180 172 1 367 181 174 1 368 182 174 1 369 183 174 1 370 184 169 1 371 184 185 1 372 184 191 1 373 185 184 1 374 185 186 1 375 185 188 1 376 185 192 1 377 186 185 1 378 186 187 2 379 186 198 1 380 187 186 2 381 188 185 1 382 188 189 1 383 188 190 1 384 188 193 1 385 189 188 1 386 189 195 1 387 189 196 1 388 189 197 1 389 190 188 1 390 190 194 1 391 191 184 1 392 192 185 1 393 193 188 1 394 194 190 1 395 195 189 1 396 196 189 1 397 197 189 1 398 198 186 1 399 198 199 1 400 198 209 1 401 199 198 1 402 199 200 1 403 199 202 1 404 199 210 1 405 200 199 1 406 200 201 2 407 200 222 1 408 201 200 2 409 202 199 1 410 202 203 1 411 202 212 1 412 202 211 1 413 203 202 1 414 203 204 1 415 203 214 1 416 203 213 1 417 204 203 1 418 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311 312 1 633 311 317 1 634 311 316 1 635 312 306 1 636 312 311 1 637 312 319 1 638 312 318 1 639 313 307 1 640 314 310 1 641 315 310 1 642 316 311 1 643 317 311 1 644 318 312 1 645 319 312 1 646 320 308 1 647 320 321 1 648 320 328 1 649 321 320 1 650 321 322 1 651 321 324 1 652 321 329 1 653 322 321 1 654 322 323 2 655 322 339 1 656 323 322 2 657 324 321 1 658 324 325 1 659 324 331 1 660 324 330 1 661 325 324 1 662 325 326 1 663 325 327 1 664 325 332 1 665 326 325 1 666 326 333 1 667 326 334 1 668 326 335 1 669 327 325 1 670 327 336 1 671 327 337 1 672 327 338 1 673 328 320 1 674 329 321 1 675 330 324 1 676 331 324 1 677 332 325 1 678 333 326 1 679 334 326 1 680 335 326 1 681 336 327 1 682 337 327 1 683 338 327 1 684 339 322 1 685 339 340 1 686 339 353 1 687 340 339 1 688 340 341 1 689 340 343 1 690 340 354 1 691 341 340 1 692 341 342 2 693 341 363 1 694 342 341 2 695 343 340 1 696 343 344 1 697 343 356 1 698 343 355 1 699 344 343 1 700 344 345 2 701 344 346 1 702 345 344 2 703 345 349 1 704 345 357 1 705 346 344 1 706 346 347 2 707 346 348 1 708 347 346 2 709 347 349 1 710 347 350 1 711 348 346 1 712 348 351 2 713 348 359 1 714 349 345 1 715 349 347 1 716 349 358 1 717 350 347 1 718 350 352 2 719 350 360 1 720 351 348 2 721 351 352 1 722 351 361 1 723 352 350 2 724 352 351 1 725 352 362 1 726 353 339 1 727 354 340 1 728 355 343 1 729 356 343 1 730 357 345 1 731 358 349 1 732 359 348 1 733 360 350 1 734 361 351 1 735 362 352 1 736 363 341 1 737 363 364 1 738 363 372 1 739 364 363 1 740 364 365 1 741 364 367 1 742 364 373 1 743 365 364 1 744 365 366 2 745 365 385 1 746 366 365 2 747 367 364 1 748 367 368 1 749 367 375 1 750 367 374 1 751 368 367 1 752 368 369 1 753 368 377 1 754 368 376 1 755 369 368 1 756 369 370 1 757 369 379 1 758 369 378 1 759 370 369 1 760 370 371 1 761 370 381 1 762 370 380 1 763 371 370 1 764 371 382 1 765 371 383 1 766 371 384 1 767 372 363 1 768 373 364 1 769 374 367 1 770 375 367 1 771 376 368 1 772 377 368 1 773 378 369 1 774 379 369 1 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