{ s_m_m2io_version ::: 1.0.0 } f_m_ct { s_m_title s_m_entry_name r_mmod_Potential_Energy-OPLS-AA b_mmod_Minimization_Converged-OPLS-AA r_mmod_RMS_Derivative-OPLS-AA i_mmod_Times_Found-OPLS-AA r_mmod_Relative_Potential_Energy-OPLS-AA i_mmod_Conformation-OPLS-AA ::: "" Scratch 193.001541 1 0.045685 573 0.000000 1 m_depend[6] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 20 r_mmod_Potential_Energy-OPLS-AA 2 20 b_mmod_Minimization_Converged-OPLS-AA 3 20 r_mmod_RMS_Derivative-OPLS-AA 4 20 i_mmod_Times_Found-OPLS-AA 5 20 r_mmod_Relative_Potential_Energy-OPLS-AA 6 20 i_mmod_Conformation-OPLS-AA ::: } m_atom[70] { # 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_representation i_m_visibility ::: 1 16 15.195714 5.711025 -55.165688 0 " " X " " 16 -0.40000 -0.40000 "UNK " " O1 " " " 8 0 "" 0 1 2 16 12.731692 6.895915 -52.672676 0 " " X " " 16 -0.70000 -0.70000 "UNK " " O2 " " " 8 0 "" 0 1 3 16 14.578028 8.890098 -52.621792 0 " " X " " 16 -0.70000 -0.70000 "UNK " " O3 " " " 8 0 "" 0 1 4 16 17.242758 8.065379 -53.314964 0 " " X " " 16 -0.70000 -0.70000 "UNK " " O4 " " " 8 0 "" 0 1 5 15 13.932656 -1.187354 -48.911556 0 " " X " " 16 -0.50000 -0.50000 "UNK " " O5 " " " 8 0 "" 0 1 6 16 16.379042 -0.107599 -49.621841 0 " " X " " 16 -0.40000 -0.40000 "UNK " " O6 " " " 8 0 "" 0 1 7 16 15.006584 -2.254642 -52.304474 0 " " X " " 16 -0.70000 -0.70000 "UNK " " O7 " " " 8 0 "" 0 1 8 16 17.570290 -3.141829 -52.138569 0 " " X " " 16 -0.70000 -0.70000 "UNK " " O8 " " " 8 0 "" 0 1 9 16 19.455227 -1.175292 -51.220409 0 " " X " " 16 -0.70000 -0.70000 "UNK " " O9 " " " 8 0 "" 0 1 10 25 12.387772 3.727614 -54.775131 0 " " X " " 4 -0.19250 -0.19250 "UNK " " N1 " " " 7 0 "" 0 1 11 25 13.018359 0.329735 -50.318748 0 " " X " " 4 -0.19250 -0.19250 "UNK " " N2 " " " 7 0 "" 0 1 12 2 12.689707 2.934253 -53.660763 0 " " X " " 2 0.12250 0.12250 "UNK " " C1 " " " 6 0 "" 0 1 13 2 13.051365 1.579399 -53.839787 0 " " X " " 2 -0.11500 -0.11500 "UNK " " C2 " " " 6 0 "" 0 1 14 2 13.199649 0.718425 -52.734543 0 " " X " " 2 -0.11500 -0.11500 "UNK " " C3 " " " 6 0 "" 0 1 15 2 13.014040 1.197452 -51.418533 0 " " X " " 2 0.12250 0.12250 "UNK " " C4 " " " 6 0 "" 0 1 16 2 12.676555 2.558394 -51.238323 0 " " X " " 2 -0.11500 -0.11500 "UNK " " C5 " " " 6 0 "" 0 1 17 2 12.504272 3.413330 -52.344772 0 " " X " " 2 -0.11500 -0.11500 "UNK " " C6 " " " 6 0 "" 0 1 18 2 12.958187 4.915565 -55.109203 0 " " X " " 2 0.50000 0.50000 "UNK " " C7 " " " 6 0 "" 0 1 19 3 14.093651 5.532356 -54.262180 0 " " X " " 2 0.17000 0.17000 "UNK " " C8 " " " 6 0 "" 0 1 20 3 13.706387 6.927447 -53.699764 0 " " X " " 2 0.20500 0.20500 "UNK " " C9 " " " 6 0 "" 0 1 21 3 14.922831 7.578814 -53.037193 0 " " X " " 2 0.20500 0.20500 "UNK " " C10" " " 6 0 "" 0 1 22 3 16.093189 7.646850 -54.027451 0 " " X " " 2 0.20500 0.20500 "UNK " " C11" " " 6 0 "" 0 1 23 3 16.365198 6.247071 -54.619896 0 " " X " " 2 0.30000 0.30000 "UNK " " C12" " " 6 0 "" 0 1 24 2 14.046598 -0.457594 -49.905136 0 " " X " " 2 0.50000 0.50000 "UNK " " C13" " " 6 0 "" 0 1 25 3 15.412112 -0.447588 -50.627926 0 " " X " " 2 0.17000 0.17000 "UNK " " C14" " " 6 0 "" 0 1 26 3 15.781425 -1.847139 -51.191170 0 " " X " " 2 0.20500 0.20500 "UNK " " C15" " " 6 0 "" 0 1 27 3 17.216681 -1.832899 -51.723019 0 " " X " " 2 0.20500 0.20500 "UNK " " C16" " " 6 0 "" 0 1 28 3 18.183786 -1.364842 -50.627228 0 " " X " " 2 0.20500 0.20500 "UNK " " C17" " " 6 0 "" 0 1 29 3 17.708090 -0.016458 -50.044098 0 " " X " " 2 0.30000 0.30000 "UNK " " C18" " " 6 0 "" 0 1 30 15 12.607497 5.528908 -56.125858 0 " " X " " 16 -0.50000 -0.50000 "UNK " " O10" " " 8 0 "" 0 1 31 16 16.866804 5.447341 -53.595566 0 " " X " " 16 -0.40000 -0.40000 "UNK " " O11" " " 8 0 "" 0 1 32 16 17.866438 0.949478 -51.035229 0 " " X " " 16 -0.40000 -0.40000 "UNK " " O12" " " 8 0 "" 0 1 33 3 17.342642 4.177577 -54.022953 0 " " X " " 2 0.14000 0.14000 "UNK " " C19" " " 6 0 "" 0 1 34 3 17.644594 2.283011 -50.594807 0 " " X " " 2 0.14000 0.14000 "UNK " " C20" " " 6 0 "" 0 1 35 2 17.455179 3.346092 -51.648315 0 " " X " " 2 -0.11500 -0.11500 "UNK " " C21" " " 6 0 "" 0 1 36 2 17.577383 3.126023 -52.966999 0 " " X " " 2 -0.11500 -0.11500 "UNK " " C22" " " 6 0 "" 0 1 37 3 11.341552 3.161388 -55.640247 0 " " X " " 2 -0.11000 -0.11000 "UNK " " C23" " " 6 0 "" 0 1 38 3 11.753115 0.316903 -49.568665 0 " " X " " 2 -0.11000 -0.11000 "UNK " " C24" " " 6 0 "" 0 1 39 41 13.172467 1.177757 -54.835941 0 " " X " " 21 0.11500 0.11500 "UNK " " H1 " " " 1 0 "" 0 1 40 41 13.416732 -0.324607 -52.911659 0 " " X " " 21 0.11500 0.11500 "UNK " " H2 " " " 1 0 "" 0 1 41 41 12.500856 2.946344 -50.244900 0 " " X " " 21 0.11500 0.11500 "UNK " " H3 " " " 1 0 "" 0 1 42 41 12.186921 4.431204 -52.172665 0 " " X " " 21 0.11500 0.11500 "UNK " " H4 " " " 1 0 "" 0 1 43 42 12.810507 7.753685 -52.254398 0 " " X " " 21 0.43500 0.43500 "UNK " " H5 " " " 1 0 "" 0 1 44 42 15.406310 9.313923 -52.404560 0 " " X " " 21 0.43500 0.43500 "UNK " " H6 " " " 1 0 "" 0 1 45 42 17.551420 7.283849 -52.859695 0 " " X " " 21 0.43500 0.43500 "UNK " " H7 " " " 1 0 "" 0 1 46 42 15.518221 -2.964536 -52.693325 0 " " X " " 21 0.43500 0.43500 "UNK " " H8 " " " 1 0 "" 0 1 47 42 18.516470 -3.120100 -52.269470 0 " " X " " 21 0.43500 0.43500 "UNK " " H9 " " " 1 0 "" 0 1 48 42 19.399740 -0.329933 -51.662701 0 " " X " " 21 0.43500 0.43500 "UNK " " H10" " " 1 0 "" 0 1 49 41 13.346033 7.567225 -54.508480 0 " " X " " 21 0.06000 0.06000 "UNK " " H11" " " 1 0 "" 0 1 50 41 15.221170 6.994953 -52.162697 0 " " X " " 21 0.06000 0.06000 "UNK " " H12" " " 1 0 "" 0 1 51 41 15.869441 8.350036 -54.832275 0 " " X " " 21 0.06000 0.06000 "UNK " " H13" " " 1 0 "" 0 1 52 41 17.110525 6.339192 -55.414745 0 " " X " " 21 0.10000 0.10000 "UNK " " H14" " " 1 0 "" 0 1 53 41 15.691877 -2.599795 -50.404617 0 " " X " " 21 0.06000 0.06000 "UNK " " H15" " " 1 0 "" 0 1 54 41 17.284212 -1.156865 -52.579235 0 " " X " " 21 0.06000 0.06000 "UNK " " H16" " " 1 0 "" 0 1 55 41 18.244524 -2.109360 -49.830822 0 " " X " " 21 0.06000 0.06000 "UNK " " H17" " " 1 0 "" 0 1 56 41 18.331579 0.234424 -49.181499 0 " " X " " 21 0.10000 0.10000 "UNK " " H18" " " 1 0 "" 0 1 57 41 15.452532 0.304166 -51.414585 0 " " X " " 21 0.03000 0.03000 "UNK " " H19" " " 1 0 "" 0 1 58 41 14.409651 4.869898 -53.457863 0 " " X " " 21 0.03000 0.03000 "UNK " " H20" " " 1 0 "" 0 1 59 41 16.631931 3.733572 -54.721962 0 " " X " " 21 0.03000 0.03000 "UNK " " H21" " " 1 0 "" 0 1 60 41 18.271574 4.315775 -54.578014 0 " " X " " 21 0.03000 0.03000 "UNK " " H22" " " 1 0 "" 0 1 61 41 16.745602 2.322695 -49.977509 0 " " X " " 21 0.03000 0.03000 "UNK " " H23" " " 1 0 "" 0 1 62 41 18.471344 2.585708 -49.950649 0 " " X " " 21 0.03000 0.03000 "UNK " " H24" " " 1 0 "" 0 1 63 41 17.195557 4.332021 -51.288948 0 " " X " " 21 0.11500 0.11500 "UNK " " H26" " " 1 0 "" 0 1 64 41 17.848795 2.143032 -53.325661 0 " " X " " 21 0.11500 0.11500 "UNK " " H28" " " 1 0 "" 0 1 65 41 10.643317 3.924998 -55.987343 0 " " X " " 21 0.06000 0.06000 "UNK " " H29" " " 1 0 "" 0 1 66 41 11.788824 2.690524 -56.516472 0 " " X " " 21 0.06000 0.06000 "UNK " " H30" " " 1 0 "" 0 1 67 41 10.740766 2.409926 -55.125076 0 " " X " " 21 0.06000 0.06000 "UNK " " H31" " " 1 0 "" 0 1 68 41 11.468393 -0.692825 -49.267849 0 " " X " " 21 0.06000 0.06000 "UNK " " H32" " " 1 0 "" 0 1 69 41 11.841325 0.924731 -48.667397 0 " " X " " 21 0.06000 0.06000 "UNK " " H33" " " 1 0 "" 0 1 70 41 10.920177 0.706567 -50.156387 0 " " X " " 21 0.06000 0.06000 "UNK " " H34" " " 1 0 "" 0 1 ::: } m_bond[146] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: 1 1 19 1 1 1 2 1 23 1 1 1 3 2 43 1 1 1 4 2 20 1 1 1 5 3 44 1 1 1 6 3 21 1 1 1 7 4 45 1 1 1 8 4 22 1 1 1 9 5 24 2 1 1 10 6 25 1 1 1 11 6 29 1 1 1 12 7 46 1 1 1 13 7 26 1 1 1 14 8 47 1 1 1 15 8 27 1 1 1 16 9 48 1 1 1 17 9 28 1 1 1 18 10 12 1 1 1 19 10 18 1 1 1 20 10 37 1 1 1 21 11 24 1 1 1 22 11 15 1 1 1 23 11 38 1 1 1 24 12 10 1 1 1 25 12 13 1 1 1 26 12 17 2 1 1 27 13 12 1 1 1 28 13 39 1 1 1 29 13 14 2 1 1 30 14 13 2 1 1 31 14 40 1 1 1 32 14 15 1 1 1 33 15 11 1 1 1 34 15 14 1 1 1 35 15 16 2 1 1 36 16 15 2 1 1 37 16 41 1 1 1 38 16 17 1 1 1 39 17 12 2 1 1 40 17 16 1 1 1 41 17 42 1 1 1 42 18 10 1 1 1 43 18 30 2 1 1 44 18 19 1 1 1 45 19 1 1 1 1 46 19 18 1 1 1 47 19 58 1 1 1 48 19 20 1 1 1 49 20 2 1 1 1 50 20 19 1 1 1 51 20 49 1 1 1 52 20 21 1 1 1 53 21 3 1 1 1 54 21 20 1 1 1 55 21 50 1 1 1 56 21 22 1 1 1 57 22 4 1 1 1 58 22 21 1 1 1 59 22 51 1 1 1 60 22 23 1 1 1 61 23 1 1 1 1 62 23 22 1 1 1 63 23 52 1 1 1 64 23 31 1 1 1 65 24 5 2 1 1 66 24 11 1 1 1 67 24 25 1 1 1 68 25 6 1 1 1 69 25 24 1 1 1 70 25 57 1 1 1 71 25 26 1 1 1 72 26 7 1 1 1 73 26 25 1 1 1 74 26 53 1 1 1 75 26 27 1 1 1 76 27 8 1 1 1 77 27 26 1 1 1 78 27 54 1 1 1 79 27 28 1 1 1 80 28 9 1 1 1 81 28 27 1 1 1 82 28 55 1 1 1 83 28 29 1 1 1 84 29 6 1 1 1 85 29 28 1 1 1 86 29 56 1 1 1 87 29 32 1 1 1 88 30 18 2 1 1 89 31 23 1 1 1 90 31 33 1 1 1 91 32 29 1 1 1 92 32 34 1 1 1 93 33 31 1 1 1 94 33 36 1 1 1 95 33 59 1 1 1 96 33 60 1 1 1 97 34 32 1 1 1 98 34 35 1 1 1 99 34 61 1 1 1 100 34 62 1 1 1 101 35 34 1 1 1 102 35 36 2 1 1 103 35 63 1 1 1 104 36 33 1 1 1 105 36 35 2 1 1 106 36 64 1 1 1 107 37 10 1 1 1 108 37 65 1 1 1 109 37 66 1 1 1 110 37 67 1 1 1 111 38 11 1 1 1 112 38 68 1 1 1 113 38 69 1 1 1 114 38 70 1 1 1 115 39 13 1 1 1 116 40 14 1 1 1 117 41 16 1 1 1 118 42 17 1 1 1 119 43 2 1 1 1 120 44 3 1 1 1 121 45 4 1 1 1 122 46 7 1 1 1 123 47 8 1 1 1 124 48 9 1 1 1 125 49 20 1 1 1 126 50 21 1 1 1 127 51 22 1 1 1 128 52 23 1 1 1 129 53 26 1 1 1 130 54 27 1 1 1 131 55 28 1 1 1 132 56 29 1 1 1 133 57 25 1 1 1 134 58 19 1 1 1 135 59 33 1 1 1 136 60 33 1 1 1 137 61 34 1 1 1 138 62 34 1 1 1 139 63 35 1 1 1 140 64 36 1 1 1 141 65 37 1 1 1 142 66 37 1 1 1 143 67 37 1 1 1 144 68 38 1 1 1 145 69 38 1 1 1 146 70 38 1 1 1 ::: } } p_m_ct { s_m_title s_m_entry_name r_mmod_Potential_Energy-OPLS-AA b_mmod_Minimization_Converged-OPLS-AA r_mmod_RMS_Derivative-OPLS-AA i_mmod_Times_Found-OPLS-AA r_mmod_Relative_Potential_Energy-OPLS-AA i_mmod_Conformation-OPLS-AA ::: "" Scratch 202.196747 1 0.045479 422 9.195206 2 m_depend[6] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 20 r_mmod_Potential_Energy-OPLS-AA 2 20 b_mmod_Minimization_Converged-OPLS-AA 3 20 r_mmod_RMS_Derivative-OPLS-AA 4 20 i_mmod_Times_Found-OPLS-AA 5 20 r_mmod_Relative_Potential_Energy-OPLS-AA 6 20 i_mmod_Conformation-OPLS-AA ::: } m_atom[70] { # First column is atom index # r_m_x_coord r_m_y_coord r_m_z_coord i_m_color i_m_representation i_m_visibility ::: 1 15.233464 5.735727 -55.121525 16 0 1 2 12.782913 6.910051 -52.618229 16 0 1 3 14.598555 8.896949 -52.536884 16 0 1 4 17.326046 8.042665 -53.276680 16 0 1 5 13.926473 -1.212100 -48.923531 16 0 1 6 16.380630 -0.144053 -49.623848 16 0 1 7 14.993154 -2.256207 -52.326416 16 0 1 8 17.550138 -3.163937 -52.167694 16 0 1 9 19.449221 -1.219595 -51.231525 16 0 1 10 12.416022 3.764191 -54.744125 4 0 1 11 13.023777 0.325398 -50.316017 4 0 1 12 12.713624 2.960251 -53.636135 2 0 1 13 12.531104 3.429584 -52.316242 2 0 1 14 12.697263 2.564281 -51.216896 2 0 1 15 13.025399 1.202585 -51.408325 2 0 1 16 13.208109 0.733337 -52.728237 2 0 1 17 13.066087 1.604481 -53.826302 2 0 1 18 12.992787 4.951664 -55.069000 2 0 1 19 14.132785 5.555484 -54.218243 2 0 1 20 13.756548 6.949471 -53.646523 2 0 1 21 14.975301 7.596763 -52.977055 2 0 1 22 16.153429 7.654737 -53.968452 2 0 1 23 16.406921 6.253697 -54.569000 2 0 1 24 14.045896 -0.473932 -49.910252 2 0 1 25 15.411389 -0.467653 -50.633083 2 0 1 26 15.770534 -1.864682 -51.209126 2 0 1 27 17.206059 -1.856242 -51.740444 2 0 1 28 18.176302 -1.405232 -50.640278 2 0 1 29 17.710320 -0.058707 -50.045185 2 0 1 30 12.644531 5.575363 -56.080193 16 0 1 31 16.896866 5.438233 -53.551022 16 0 1 32 17.875484 0.914574 -51.027943 16 0 1 33 17.359854 4.167388 -53.989338 2 0 1 34 17.662966 2.245854 -50.576344 2 0 1 35 17.476967 3.318058 -51.621166 2 0 1 36 17.590374 3.106316 -52.942009 2 0 1 37 11.366136 3.210634 -55.613071 2 0 1 38 11.759204 0.316229 -49.564724 2 0 1 39 12.220301 4.447984 -52.135654 21 0 1 40 12.523815 2.945091 -50.220303 21 0 1 41 13.417791 -0.309675 -52.914104 21 0 1 42 13.184511 1.210210 -54.825706 21 0 1 43 12.894977 7.741802 -52.156868 21 0 1 44 14.611800 9.475760 -53.294109 21 0 1 45 17.583761 7.274161 -52.771580 21 0 1 46 15.500037 -2.965817 -52.721973 21 0 1 47 18.496557 -3.148104 -52.297791 21 0 1 48 19.399956 -0.369934 -51.666241 21 0 1 49 13.394338 7.593456 -54.451065 21 0 1 50 15.262671 7.001226 -52.107071 21 0 1 51 15.941273 8.362057 -54.772400 21 0 1 52 17.154383 6.341212 -55.362465 21 0 1 53 15.675151 -2.623887 -50.429588 21 0 1 54 17.278830 -1.173062 -52.590534 21 0 1 55 18.231428 -2.157294 -49.850578 21 0 1 56 18.335520 0.180214 -49.180420 21 0 1 57 15.457441 0.290973 -51.412819 21 0 1 58 14.444576 4.885077 -53.418900 21 0 1 59 16.642113 3.734882 -54.688335 21 0 1 60 18.287624 4.301183 -54.547375 21 0 1 61 16.766249 2.286449 -49.955822 21 0 1 62 18.493650 2.538370 -49.932529 21 0 1 63 17.227716 4.303572 -51.253422 21 0 1 64 17.851217 2.123544 -53.309078 21 0 1 65 10.673541 3.981042 -55.956455 21 0 1 66 11.810525 2.741275 -56.491589 21 0 1 67 10.759546 2.460770 -55.102371 21 0 1 68 11.466075 -0.693893 -49.273483 21 0 1 69 11.853643 0.914407 -48.657639 21 0 1 70 10.928999 0.718800 -50.147591 21 0 1 ::: } m_bond[146] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: ::: } } p_m_ct { s_m_title s_m_entry_name r_mmod_Potential_Energy-OPLS-AA b_mmod_Minimization_Converged-OPLS-AA r_mmod_RMS_Derivative-OPLS-AA i_mmod_Times_Found-OPLS-AA r_mmod_Relative_Potential_Energy-OPLS-AA i_mmod_Conformation-OPLS-AA ::: "" Scratch 202.766708 1 0.030214 505 9.765167 3 m_depend[6] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 20 r_mmod_Potential_Energy-OPLS-AA 2 20 b_mmod_Minimization_Converged-OPLS-AA 3 20 r_mmod_RMS_Derivative-OPLS-AA 4 20 i_mmod_Times_Found-OPLS-AA 5 20 r_mmod_Relative_Potential_Energy-OPLS-AA 6 20 i_mmod_Conformation-OPLS-AA ::: } m_atom[70] { # First column is atom index # r_m_x_coord r_m_y_coord r_m_z_coord i_m_color i_m_representation i_m_visibility ::: 1 16.349932 -0.153565 -49.607433 16 0 1 2 15.006122 -2.277848 -52.322632 16 0 1 3 17.567881 -3.166111 -52.137615 16 0 1 4 19.442926 -1.208362 -51.182266 16 0 1 5 12.631883 5.535481 -56.100864 16 0 1 6 15.209678 5.716942 -55.110138 16 0 1 7 12.717765 6.871760 -52.626579 16 0 1 8 14.560134 8.890005 -52.571114 16 0 1 9 17.188097 8.190176 -53.269596 16 0 1 10 12.995420 0.286895 -50.334599 4 0 1 11 12.404686 3.721355 -54.768665 4 0 1 12 13.000695 1.164008 -51.426968 2 0 1 13 13.202330 0.696969 -52.744923 2 0 1 14 13.064164 1.567102 -53.844292 2 0 1 15 12.696623 2.919372 -53.657742 2 0 1 16 12.494758 3.386380 -52.339840 2 0 1 17 12.657210 2.522408 -51.238937 2 0 1 18 14.020650 -0.502413 -49.917168 2 0 1 19 15.393332 -0.485200 -50.626156 2 0 1 20 15.769020 -1.879740 -51.197750 2 0 1 21 17.209730 -1.860890 -51.714382 2 0 1 22 18.165129 -1.402502 -50.604401 2 0 1 23 17.683275 -0.058988 -50.015186 2 0 1 24 12.973536 4.914801 -55.085564 2 0 1 25 14.096471 5.529348 -54.220459 2 0 1 26 13.695066 6.918283 -53.650723 2 0 1 27 14.903894 7.578151 -52.983479 2 0 1 28 16.074284 7.654613 -53.968922 2 0 1 29 16.372175 6.247705 -54.543308 2 0 1 30 13.897748 -1.240351 -48.930691 16 0 1 31 17.851582 0.914887 -50.996826 16 0 1 32 16.854403 5.430161 -53.525837 16 0 1 33 17.627230 2.244997 -50.547489 2 0 1 34 17.334864 4.165505 -53.961952 2 0 1 35 17.564415 3.104593 -52.914108 2 0 1 36 17.442993 3.315925 -51.593899 2 0 1 37 11.722812 0.265606 -49.597218 2 0 1 38 11.371323 3.158221 -55.651131 2 0 1 39 13.424061 -0.343899 -52.928776 21 0 1 40 13.197729 1.174473 -54.842445 21 0 1 41 12.172345 4.401749 -52.162418 21 0 1 42 12.469141 2.901306 -50.244278 21 0 1 43 15.522464 -2.983844 -52.712391 21 0 1 44 18.515484 -3.143276 -52.257679 21 0 1 45 19.392408 -0.359309 -51.618023 21 0 1 46 12.784998 7.727985 -52.203510 21 0 1 47 15.397607 9.304276 -52.368061 21 0 1 48 17.952524 8.087984 -53.829102 21 0 1 49 15.671416 -2.639201 -50.418743 21 0 1 50 17.286217 -1.177413 -52.563885 21 0 1 51 18.217167 -2.153757 -49.813709 21 0 1 52 18.297829 0.184871 -49.144196 21 0 1 53 13.330578 7.559009 -54.456791 21 0 1 54 15.210464 6.998245 -52.109291 21 0 1 55 15.822191 8.319878 -54.797729 21 0 1 56 17.126656 6.338739 -55.329155 21 0 1 57 14.404079 4.861959 -53.417042 21 0 1 58 15.441190 0.273506 -51.405693 21 0 1 59 16.725437 2.280251 -49.934017 21 0 1 60 18.451050 2.542681 -49.897259 21 0 1 61 16.628891 3.727728 -54.669571 21 0 1 62 18.267363 4.309591 -54.509445 21 0 1 63 17.831476 2.123077 -53.279999 21 0 1 64 17.187986 4.301081 -51.228653 21 0 1 65 11.436310 -0.747305 -49.308994 21 0 1 66 11.801479 0.864717 -48.689240 21 0 1 67 10.895145 0.660008 -50.189224 21 0 1 68 10.674857 3.921916 -56.001606 21 0 1 69 11.831274 2.695195 -56.524975 21 0 1 70 10.766548 2.401084 -55.149094 21 0 1 ::: } m_bond[146] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: ::: } } p_m_ct { s_m_title s_m_entry_name r_mmod_Potential_Energy-OPLS-AA b_mmod_Minimization_Converged-OPLS-AA r_mmod_RMS_Derivative-OPLS-AA i_mmod_Times_Found-OPLS-AA r_mmod_Relative_Potential_Energy-OPLS-AA i_mmod_Conformation-OPLS-AA ::: "" Scratch 205.975128 1 0.044491 23 12.973587 4 m_depend[6] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 20 r_mmod_Potential_Energy-OPLS-AA 2 20 b_mmod_Minimization_Converged-OPLS-AA 3 20 r_mmod_RMS_Derivative-OPLS-AA 4 20 i_mmod_Times_Found-OPLS-AA 5 20 r_mmod_Relative_Potential_Energy-OPLS-AA 6 20 i_mmod_Conformation-OPLS-AA ::: } m_atom[70] { # First column is atom index # r_m_x_coord r_m_y_coord r_m_z_coord i_m_color i_m_representation i_m_visibility ::: 1 15.306180 5.911922 -55.102554 16 0 1 2 12.571388 6.899557 -52.806026 16 0 1 3 14.148147 9.092135 -52.742229 16 0 1 4 16.919964 8.615594 -53.290615 16 0 1 5 13.999802 -1.093244 -48.764729 16 0 1 6 16.497229 -0.226647 -49.687717 16 0 1 7 14.808829 -2.511770 -52.055214 16 0 1 8 17.323490 -3.578621 -51.927174 16 0 1 9 19.382902 -1.654283 -51.356571 16 0 1 10 12.639788 3.676934 -54.811821 4 0 1 11 13.148808 0.420870 -50.215996 4 0 1 12 12.911230 2.919615 -53.660797 2 0 1 13 12.729615 3.443321 -52.361160 2 0 1 14 12.874161 2.623030 -51.224823 2 0 1 15 13.165360 1.244966 -51.351871 2 0 1 16 13.333600 0.716571 -52.651482 2 0 1 17 13.230152 1.546424 -53.785168 2 0 1 18 13.163699 4.885230 -55.157875 2 0 1 19 14.174341 5.636083 -54.259895 2 0 1 20 13.594626 6.997734 -53.779694 2 0 1 21 14.680042 7.823413 -53.087738 2 0 1 22 15.874970 8.009984 -54.029648 2 0 1 23 16.360678 6.634884 -54.534912 2 0 1 24 14.124583 -0.434593 -49.805527 2 0 1 25 15.445224 -0.596786 -50.591213 2 0 1 26 15.682794 -2.066786 -51.032566 2 0 1 27 17.079653 -2.210974 -51.643581 2 0 1 28 18.146305 -1.692473 -50.668125 2 0 1 29 17.792543 -0.259860 -50.212643 2 0 1 30 12.859077 5.424637 -56.230244 16 0 1 31 16.921696 5.969725 -53.447048 16 0 1 32 17.916294 0.573561 -51.322937 16 0 1 33 17.604881 4.772249 -53.782207 2 0 1 34 17.770220 1.957723 -51.043331 2 0 1 35 17.365313 2.844023 -52.195049 2 0 1 36 18.059334 3.903817 -52.635040 2 0 1 37 11.674029 3.038378 -55.722858 2 0 1 38 11.922203 0.543768 -49.411598 2 0 1 39 12.435859 4.471535 -52.218952 21 0 1 40 12.710131 3.054846 -50.247665 21 0 1 41 13.513208 -0.339147 -52.794952 21 0 1 42 13.348833 1.103089 -54.763721 21 0 1 43 12.534736 7.777831 -52.425373 21 0 1 44 14.903942 9.629798 -52.512638 21 0 1 45 17.304886 7.906418 -52.778194 21 0 1 46 15.232479 -3.299351 -52.396824 21 0 1 47 18.258034 -3.636481 -52.117329 21 0 1 48 19.342487 -0.868834 -51.899590 21 0 1 49 13.208189 7.557442 -54.634563 21 0 1 50 15.007325 7.313837 -52.177864 21 0 1 51 15.597043 8.638632 -54.878101 21 0 1 52 17.123117 6.794365 -55.302433 21 0 1 53 15.591285 -2.733237 -50.172012 21 0 1 54 17.132915 -1.640028 -52.574051 21 0 1 55 18.217457 -2.348264 -49.797993 21 0 1 56 18.495104 0.051827 -49.434837 21 0 1 57 15.491751 0.065755 -51.451790 21 0 1 58 14.512149 5.032688 -53.418980 21 0 1 59 16.959080 4.157866 -54.412556 21 0 1 60 18.478937 5.009824 -54.390507 21 0 1 61 17.003380 2.111730 -50.282330 21 0 1 62 18.701689 2.323275 -50.608116 21 0 1 63 16.434540 2.582567 -52.678864 21 0 1 64 18.986830 4.183282 -52.155380 21 0 1 65 12.196561 2.531600 -56.535088 21 0 1 66 11.048141 2.303473 -55.213772 21 0 1 67 10.985476 3.760368 -56.165459 21 0 1 68 11.583325 -0.421260 -49.030701 21 0 1 69 12.093050 1.200824 -48.557983 21 0 1 70 11.089224 0.949844 -49.987980 21 0 1 ::: } m_bond[146] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: ::: } } p_m_ct { s_m_title s_m_entry_name r_mmod_Potential_Energy-OPLS-AA b_mmod_Minimization_Converged-OPLS-AA r_mmod_RMS_Derivative-OPLS-AA i_mmod_Times_Found-OPLS-AA r_mmod_Relative_Potential_Energy-OPLS-AA i_mmod_Conformation-OPLS-AA ::: "" Scratch 207.177582 1 0.034679 285 14.176041 5 m_depend[6] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 20 r_mmod_Potential_Energy-OPLS-AA 2 20 b_mmod_Minimization_Converged-OPLS-AA 3 20 r_mmod_RMS_Derivative-OPLS-AA 4 20 i_mmod_Times_Found-OPLS-AA 5 20 r_mmod_Relative_Potential_Energy-OPLS-AA 6 20 i_mmod_Conformation-OPLS-AA ::: } m_atom[70] { # First column is atom index # r_m_x_coord r_m_y_coord r_m_z_coord i_m_color i_m_representation i_m_visibility ::: 1 15.278028 5.689320 -55.123405 16 0 1 2 12.878866 6.886916 -52.571293 16 0 1 3 14.746832 8.902970 -52.587326 16 0 1 4 17.338226 8.144611 -53.365772 16 0 1 5 13.910105 -1.241358 -48.919048 16 0 1 6 16.374504 -0.196693 -49.620346 16 0 1 7 14.963736 -2.293730 -52.322746 16 0 1 8 17.510973 -3.231338 -52.161869 16 0 1 9 19.431158 -1.308506 -51.226234 16 0 1 10 12.437737 3.761434 -54.727306 4 0 1 11 13.022232 0.306292 -50.309692 4 0 1 12 12.732594 2.951886 -53.622761 2 0 1 13 13.072257 1.593444 -53.817131 2 0 1 14 13.208538 0.718247 -52.721432 2 0 1 15 13.032439 1.185884 -51.399986 2 0 1 16 12.717896 2.550199 -51.204529 2 0 1 17 12.557648 3.419669 -52.301369 2 0 1 18 13.024502 4.943929 -55.052395 2 0 1 19 14.178922 5.531906 -54.210144 2 0 1 20 13.820564 6.929862 -53.629162 2 0 1 21 15.061411 7.578951 -53.003674 2 0 1 22 16.204195 7.612121 -54.024620 2 0 1 23 16.463127 6.192095 -54.578400 2 0 1 24 14.036474 -0.503555 -49.905201 2 0 1 25 15.401444 -0.510788 -50.628963 2 0 1 26 15.745378 -1.911611 -51.205162 2 0 1 27 17.181133 -1.919622 -51.735809 2 0 1 28 18.155867 -1.478839 -50.635490 2 0 1 29 17.704956 -0.126522 -50.042046 2 0 1 30 12.674380 5.575321 -56.058121 16 0 1 31 16.931875 5.368811 -53.557827 16 0 1 32 17.880550 0.843295 -51.026321 16 0 1 33 17.384249 4.093837 -53.993225 2 0 1 34 17.684488 2.177770 -50.576771 2 0 1 35 17.507034 3.249642 -51.623398 2 0 1 36 17.606113 3.032167 -52.944477 2 0 1 37 11.375978 3.221912 -55.590591 2 0 1 38 11.757396 0.307622 -49.558739 2 0 1 39 13.184432 1.200682 -54.817848 21 0 1 40 13.408122 -0.326298 -52.910095 21 0 1 41 12.549685 2.930191 -50.206749 21 0 1 42 12.256211 4.440289 -52.117622 21 0 1 43 12.988478 7.716519 -52.107723 21 0 1 44 14.489142 9.404425 -53.356663 21 0 1 45 16.996935 8.835711 -52.801498 21 0 1 46 15.461811 -3.009715 -52.717945 21 0 1 47 18.457663 -3.226077 -52.290890 21 0 1 48 19.391872 -0.458918 -51.662125 21 0 1 49 13.432323 7.571107 -54.423595 21 0 1 50 15.375276 6.998188 -52.132473 21 0 1 51 15.939282 8.270470 -54.854530 21 0 1 52 17.213636 6.259570 -55.370251 21 0 1 53 15.641092 -2.669869 -50.425835 21 0 1 54 17.262001 -1.237915 -52.586338 21 0 1 55 18.201923 -2.230734 -49.845051 21 0 1 56 18.332979 0.106686 -49.177780 21 0 1 57 15.454553 0.247169 -51.408897 21 0 1 58 14.484915 4.856396 -53.412907 21 0 1 59 16.662563 3.667234 -54.691780 21 0 1 60 18.313347 4.218707 -54.551159 21 0 1 61 16.790628 2.229889 -49.952984 21 0 1 62 18.520903 2.462071 -49.936729 21 0 1 63 17.276739 4.240652 -51.257595 21 0 1 64 17.848461 2.044362 -53.310638 21 0 1 65 11.809052 2.754263 -56.475624 21 0 1 66 10.767250 2.474021 -55.079559 21 0 1 67 10.687282 4.000395 -55.923454 21 0 1 68 11.454807 -0.700191 -49.269169 21 0 1 69 11.857066 0.903427 -48.650654 21 0 1 70 10.931074 0.718718 -50.141190 21 0 1 ::: } m_bond[146] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: ::: } } p_m_ct { s_m_title s_m_entry_name r_mmod_Potential_Energy-OPLS-AA b_mmod_Minimization_Converged-OPLS-AA r_mmod_RMS_Derivative-OPLS-AA i_mmod_Times_Found-OPLS-AA r_mmod_Relative_Potential_Energy-OPLS-AA i_mmod_Conformation-OPLS-AA ::: "" Scratch 209.968063 1 0.047327 123 16.966522 6 m_depend[6] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 20 r_mmod_Potential_Energy-OPLS-AA 2 20 b_mmod_Minimization_Converged-OPLS-AA 3 20 r_mmod_RMS_Derivative-OPLS-AA 4 20 i_mmod_Times_Found-OPLS-AA 5 20 r_mmod_Relative_Potential_Energy-OPLS-AA 6 20 i_mmod_Conformation-OPLS-AA ::: } m_atom[70] { # First column is atom index # r_m_x_coord r_m_y_coord r_m_z_coord i_m_color i_m_representation i_m_visibility ::: 1 16.479450 -0.113276 -49.638123 16 0 1 2 15.190060 -2.358077 -52.291458 16 0 1 3 17.749319 -3.142746 -52.104401 16 0 1 4 19.617344 -0.985702 -51.206741 16 0 1 5 12.668981 5.486023 -56.160671 16 0 1 6 15.233664 5.748883 -55.157116 16 0 1 7 12.690870 6.832417 -52.697792 16 0 1 8 14.471382 8.882744 -52.597218 16 0 1 9 17.173487 8.148057 -53.249928 16 0 1 10 13.135550 0.260750 -50.378353 4 0 1 11 12.489794 3.667894 -54.826324 4 0 1 12 13.133240 1.136415 -51.472862 2 0 1 13 13.359550 0.672707 -52.788593 2 0 1 14 13.206019 1.536329 -53.891079 2 0 1 15 12.798462 2.877968 -53.711174 2 0 1 16 12.574875 3.342580 -52.396000 2 0 1 17 12.752555 2.486010 -51.291683 2 0 1 18 14.165668 -0.519914 -49.956589 2 0 1 19 15.542412 -0.489020 -50.656803 2 0 1 20 15.966735 -1.886055 -51.193138 2 0 1 21 17.408396 -1.823467 -51.715477 2 0 1 22 18.358154 -1.285132 -50.629131 2 0 1 23 17.805775 0.036144 -50.048161 2 0 1 24 13.024027 4.877379 -55.142685 2 0 1 25 14.123948 5.525996 -54.273052 2 0 1 26 13.681888 6.903150 -53.707123 2 0 1 27 14.865265 7.587010 -53.017830 2 0 1 28 16.050154 7.701016 -53.986523 2 0 1 29 16.376396 6.316216 -54.586937 2 0 1 30 14.041381 -1.270716 -48.980904 16 0 1 31 17.928825 1.015441 -51.032539 16 0 1 32 16.885296 5.522403 -53.561707 16 0 1 33 17.649324 2.335139 -50.583344 2 0 1 34 17.406927 4.271836 -53.992542 2 0 1 35 17.638929 3.211782 -52.944534 2 0 1 36 17.460564 3.406644 -51.628300 2 0 1 37 11.858814 0.223121 -49.647976 2 0 1 38 11.479155 3.071995 -55.713589 2 0 1 39 13.612576 -0.361136 -52.971081 21 0 1 40 13.358290 1.145483 -54.887253 21 0 1 41 12.222738 4.348900 -52.223526 21 0 1 42 12.545547 2.862421 -50.299843 21 0 1 43 14.359062 -2.680881 -51.953281 21 0 1 44 16.982462 -3.439746 -52.593399 21 0 1 45 19.479946 -0.170886 -51.685902 21 0 1 46 12.735357 7.688781 -52.271587 21 0 1 47 15.281528 9.330337 -52.360138 21 0 1 48 17.498726 7.371944 -52.796925 21 0 1 49 15.906710 -2.617242 -50.383049 21 0 1 50 17.441746 -1.172971 -52.592472 21 0 1 51 18.471636 -2.020451 -49.830387 21 0 1 52 18.407276 0.313323 -49.177917 21 0 1 53 13.315648 7.537642 -54.517307 21 0 1 54 15.166777 7.004955 -52.143192 21 0 1 55 15.818634 8.404723 -54.788662 21 0 1 56 17.131824 6.439166 -55.367966 21 0 1 57 14.448870 4.868207 -53.468456 21 0 1 58 15.577405 0.251758 -51.453636 21 0 1 59 16.730055 2.335702 -49.995331 21 0 1 60 18.444447 2.656544 -49.909069 21 0 1 61 16.729744 3.818575 -54.718361 21 0 1 62 18.347446 4.443292 -54.517994 21 0 1 63 17.957281 2.244512 -53.307339 21 0 1 64 17.153330 4.377237 -51.264824 21 0 1 65 11.921688 0.831235 -48.744736 21 0 1 66 11.027927 0.598258 -50.247974 21 0 1 67 11.586102 -0.791465 -49.352345 21 0 1 68 10.761489 3.813443 -56.069016 21 0 1 69 11.957980 2.622214 -56.584206 21 0 1 70 10.895109 2.297252 -55.213898 21 0 1 ::: } m_bond[146] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: ::: } } p_m_ct { s_m_title s_m_entry_name r_mmod_Potential_Energy-OPLS-AA b_mmod_Minimization_Converged-OPLS-AA r_mmod_RMS_Derivative-OPLS-AA i_mmod_Times_Found-OPLS-AA r_mmod_Relative_Potential_Energy-OPLS-AA i_mmod_Conformation-OPLS-AA ::: "" Scratch 210.059692 1 0.046345 112 17.058151 7 m_depend[6] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 20 r_mmod_Potential_Energy-OPLS-AA 2 20 b_mmod_Minimization_Converged-OPLS-AA 3 20 r_mmod_RMS_Derivative-OPLS-AA 4 20 i_mmod_Times_Found-OPLS-AA 5 20 r_mmod_Relative_Potential_Energy-OPLS-AA 6 20 i_mmod_Conformation-OPLS-AA ::: } m_atom[70] { # First column is atom index # r_m_x_coord r_m_y_coord r_m_z_coord i_m_color i_m_representation i_m_visibility ::: 1 15.235520 5.729170 -55.182049 16 0 1 2 12.871783 6.993187 -52.624256 16 0 1 3 14.709847 8.998950 -52.762169 16 0 1 4 17.442747 8.013604 -53.464317 16 0 1 5 13.905993 -1.142031 -48.923256 16 0 1 6 16.364807 -0.079157 -49.619343 16 0 1 7 14.984391 -2.209798 -52.311871 16 0 1 8 17.535278 -3.133050 -52.123386 16 0 1 9 19.438595 -1.193333 -51.191319 16 0 1 10 12.404574 3.829255 -54.751446 4 0 1 11 13.010217 0.388246 -50.327980 4 0 1 12 12.706059 3.025573 -53.645905 2 0 1 13 13.081750 1.676473 -53.836411 2 0 1 14 13.223011 0.804577 -52.738510 2 0 1 15 13.016909 1.267403 -51.419365 2 0 1 16 12.665277 2.623820 -51.229176 2 0 1 17 12.497916 3.488886 -52.328346 2 0 1 18 12.987409 5.012061 -55.080570 2 0 1 19 14.154137 5.595826 -54.249424 2 0 1 20 13.823189 7.007648 -53.684780 2 0 1 21 15.078918 7.672063 -53.099010 2 0 1 22 16.235804 7.656312 -54.115776 2 0 1 23 16.433466 6.230175 -54.672859 2 0 1 24 14.030501 -0.409211 -49.913380 2 0 1 25 15.399317 -0.410278 -50.629864 2 0 1 26 15.756018 -1.813860 -51.192085 2 0 1 27 17.195471 -1.819153 -51.712219 2 0 1 28 18.159409 -1.362923 -50.608768 2 0 1 29 17.697422 -0.006335 -50.034042 2 0 1 30 12.626284 5.644125 -56.081802 16 0 1 31 16.922457 5.432594 -53.639805 16 0 1 32 17.873156 0.951101 -51.030163 16 0 1 33 17.350595 4.140982 -54.052429 2 0 1 34 17.667591 2.290839 -50.601479 2 0 1 35 17.484398 3.343919 -51.666180 2 0 1 36 17.576948 3.101112 -52.983341 2 0 1 37 11.340325 3.283740 -55.607189 2 0 1 38 11.740005 0.374892 -49.585632 2 0 1 39 13.216624 1.287719 -54.835899 21 0 1 40 13.449590 -0.234842 -52.924694 21 0 1 41 12.470602 2.998599 -50.234188 21 0 1 42 12.158707 4.498513 -52.152050 21 0 1 43 13.259183 6.545702 -51.877373 21 0 1 44 13.834316 8.924289 -52.385635 21 0 1 45 17.688320 7.242477 -52.957127 21 0 1 46 15.488829 -2.926791 -52.697056 21 0 1 47 18.482965 -3.124193 -52.244579 21 0 1 48 19.398611 -0.349393 -51.637959 21 0 1 49 13.431399 7.627574 -54.494678 21 0 1 50 15.382091 7.140734 -52.193977 21 0 1 51 16.027765 8.346437 -54.935585 21 0 1 52 17.164232 6.270307 -55.485527 21 0 1 53 15.650511 -2.566365 -50.407349 21 0 1 54 17.278946 -1.145094 -52.568554 21 0 1 55 18.202450 -2.106116 -49.809963 21 0 1 56 18.319160 0.241552 -49.169331 21 0 1 57 15.450770 0.341461 -51.415718 21 0 1 58 14.462688 4.924842 -53.448994 21 0 1 59 16.612314 3.706804 -54.728703 21 0 1 60 18.271563 4.240739 -54.628654 21 0 1 61 16.772943 2.346967 -49.979149 21 0 1 62 18.501871 2.590439 -49.965630 21 0 1 63 17.255629 4.340965 -51.316795 21 0 1 64 17.816860 2.106142 -53.331268 21 0 1 65 11.769517 2.828255 -56.500439 21 0 1 66 10.746316 2.524122 -55.096100 21 0 1 67 10.639878 4.057448 -55.926323 21 0 1 68 11.451030 -0.635111 -49.289761 21 0 1 69 11.823439 0.979589 -48.681793 21 0 1 70 10.911164 0.767279 -50.177311 21 0 1 ::: } m_bond[146] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: ::: } } p_m_ct { s_m_title s_m_entry_name r_mmod_Potential_Energy-OPLS-AA b_mmod_Minimization_Converged-OPLS-AA r_mmod_RMS_Derivative-OPLS-AA i_mmod_Times_Found-OPLS-AA r_mmod_Relative_Potential_Energy-OPLS-AA i_mmod_Conformation-OPLS-AA ::: "" Scratch 211.078003 1 0.044615 235 18.076462 8 m_depend[6] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 20 r_mmod_Potential_Energy-OPLS-AA 2 20 b_mmod_Minimization_Converged-OPLS-AA 3 20 r_mmod_RMS_Derivative-OPLS-AA 4 20 i_mmod_Times_Found-OPLS-AA 5 20 r_mmod_Relative_Potential_Energy-OPLS-AA 6 20 i_mmod_Conformation-OPLS-AA ::: } m_atom[70] { # First column is atom index # r_m_x_coord r_m_y_coord r_m_z_coord i_m_color i_m_representation i_m_visibility ::: 1 15.242396 5.666323 -55.162731 16 0 1 2 12.803486 6.872834 -52.653606 16 0 1 3 14.617568 8.872979 -52.634426 16 0 1 4 17.304316 8.146690 -53.448921 16 0 1 5 13.907152 -1.221434 -48.905506 16 0 1 6 16.365385 -0.166409 -49.611542 16 0 1 7 14.974740 -2.296542 -52.298409 16 0 1 8 17.528269 -3.211969 -52.127941 16 0 1 9 19.432737 -1.267220 -51.204712 16 0 1 10 12.415667 3.714218 -54.765709 4 0 1 11 13.010642 0.307051 -50.311790 4 0 1 12 12.710621 2.917389 -53.651936 2 0 1 13 13.059042 1.559176 -53.831818 2 0 1 14 13.198115 0.695928 -52.727108 2 0 1 15 13.016319 1.175745 -51.410839 2 0 1 16 12.692392 2.539864 -51.229820 2 0 1 17 12.529346 3.397308 -52.335728 2 0 1 18 12.997047 4.896850 -55.099819 2 0 1 19 14.140762 5.501673 -54.255165 2 0 1 20 13.768061 6.900627 -53.690598 2 0 1 21 14.992137 7.565194 -53.049175 2 0 1 22 16.143976 7.610799 -54.065815 2 0 1 23 16.416014 6.188465 -54.612465 2 0 1 24 14.029968 -0.491752 -49.898121 2 0 1 25 15.396362 -0.495511 -50.619286 2 0 1 26 15.751696 -1.898490 -51.183136 2 0 1 27 17.188065 -1.899591 -51.712147 2 0 1 28 18.158072 -1.442924 -50.614178 2 0 1 29 17.696041 -0.089617 -50.031563 2 0 1 30 12.650115 5.514393 -56.115273 16 0 1 31 16.889555 5.375417 -53.585670 16 0 1 32 17.866262 0.874447 -51.022457 16 0 1 33 17.359985 4.103850 -54.011608 2 0 1 34 17.659458 2.210493 -50.582428 2 0 1 35 17.477657 3.274344 -51.636452 2 0 1 36 17.586569 3.050309 -52.955662 2 0 1 37 11.362790 3.158742 -55.629749 2 0 1 38 11.744795 0.306915 -49.562565 2 0 1 39 13.176513 1.157110 -54.828228 21 0 1 40 13.404780 -0.349093 -52.904854 21 0 1 41 12.519676 2.928834 -50.236271 21 0 1 42 12.221800 4.418084 -52.163025 21 0 1 43 12.872539 7.739383 -52.252563 21 0 1 44 15.314369 9.201711 -52.073330 21 0 1 45 17.166983 9.084517 -53.357121 21 0 1 46 15.479765 -3.011226 -52.687157 21 0 1 47 18.474920 -3.200355 -52.256859 21 0 1 48 19.387562 -0.421097 -51.646729 21 0 1 49 13.394988 7.535699 -54.497307 21 0 1 50 15.305099 6.989625 -52.174282 21 0 1 51 15.868976 8.254048 -54.904537 21 0 1 52 17.169247 6.258711 -55.401463 21 0 1 53 15.652390 -2.650884 -50.397511 21 0 1 54 17.264637 -1.223761 -52.567749 21 0 1 55 18.208933 -2.188423 -49.817978 21 0 1 56 18.320856 0.154522 -49.168003 21 0 1 57 15.445646 0.256429 -51.405293 21 0 1 58 14.448776 4.835801 -53.450699 21 0 1 59 16.648390 3.665166 -54.713005 21 0 1 60 18.291468 4.236960 -54.563606 21 0 1 61 16.763210 2.260278 -49.961876 21 0 1 62 18.491716 2.504999 -49.941574 21 0 1 63 17.235565 4.265173 -51.277821 21 0 1 64 17.840979 2.062917 -53.314732 21 0 1 65 11.804428 2.683516 -56.506474 21 0 1 66 10.755000 2.413285 -55.114071 21 0 1 67 10.671844 3.929303 -55.976070 21 0 1 68 11.448360 -0.700306 -49.264637 21 0 1 69 11.839489 0.911190 -48.659561 21 0 1 70 10.916653 0.707733 -50.149570 21 0 1 ::: } m_bond[146] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: ::: } } p_m_ct { s_m_title s_m_entry_name r_mmod_Potential_Energy-OPLS-AA b_mmod_Minimization_Converged-OPLS-AA r_mmod_RMS_Derivative-OPLS-AA i_mmod_Times_Found-OPLS-AA r_mmod_Relative_Potential_Energy-OPLS-AA i_mmod_Conformation-OPLS-AA ::: "" Scratch 211.159256 1 0.047860 154 18.157715 9 m_depend[6] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 20 r_mmod_Potential_Energy-OPLS-AA 2 20 b_mmod_Minimization_Converged-OPLS-AA 3 20 r_mmod_RMS_Derivative-OPLS-AA 4 20 i_mmod_Times_Found-OPLS-AA 5 20 r_mmod_Relative_Potential_Energy-OPLS-AA 6 20 i_mmod_Conformation-OPLS-AA ::: } m_atom[70] { # First column is atom index # r_m_x_coord r_m_y_coord r_m_z_coord i_m_color i_m_representation i_m_visibility ::: 1 15.275154 5.666726 -55.185047 16 0 1 2 12.963625 6.942382 -52.570354 16 0 1 3 14.860664 8.960106 -52.759460 16 0 1 4 17.408171 8.168692 -53.592480 16 0 1 5 13.881968 -1.181496 -48.921844 16 0 1 6 16.347540 -0.129763 -49.613712 16 0 1 7 14.959141 -2.250759 -52.309841 16 0 1 8 17.504515 -3.191095 -52.115383 16 0 1 9 19.417566 -1.263865 -51.178879 16 0 1 10 12.418258 3.810959 -54.740879 4 0 1 11 12.997284 0.356649 -50.324879 4 0 1 12 12.713800 3.002144 -53.637608 2 0 1 13 13.077612 1.650253 -53.831039 2 0 1 14 13.212450 0.775262 -52.734722 2 0 1 15 13.010939 1.237539 -51.414646 2 0 1 16 12.670888 2.596431 -51.221684 2 0 1 17 12.510506 3.464918 -52.319149 2 0 1 18 13.013931 4.987460 -55.069435 2 0 1 19 14.193790 5.552605 -54.244530 2 0 1 20 13.877041 6.964332 -53.662319 2 0 1 21 15.152856 7.619175 -53.114719 2 0 1 22 16.250586 7.607094 -54.180611 2 0 1 23 16.480446 6.166773 -54.686111 2 0 1 24 14.012126 -0.447734 -49.910561 2 0 1 25 15.381726 -0.455773 -50.625557 2 0 1 26 15.731153 -1.861063 -51.188103 2 0 1 27 17.171726 -1.875181 -51.704987 2 0 1 28 18.135941 -1.425026 -50.599289 2 0 1 29 17.681316 -0.065348 -50.025997 2 0 1 30 12.654700 5.627971 -56.065933 16 0 1 31 16.957411 5.371426 -53.647346 16 0 1 32 17.865047 0.890034 -51.022598 16 0 1 33 17.388803 4.079189 -54.052376 2 0 1 34 17.666512 2.231588 -50.596451 2 0 1 35 17.499228 3.284693 -51.663754 2 0 1 36 17.599451 3.039291 -52.979881 2 0 1 37 11.343860 3.280277 -55.593052 2 0 1 38 11.726261 0.350355 -49.583855 2 0 1 39 13.208268 1.262323 -54.831409 21 0 1 40 13.430315 -0.265747 -52.922680 21 0 1 41 12.479807 2.970986 -50.225906 21 0 1 42 12.180070 4.477146 -52.140877 21 0 1 43 13.380858 6.498106 -51.837826 21 0 1 44 14.007331 8.928183 -52.330235 21 0 1 45 17.081789 8.924804 -53.107235 21 0 1 46 15.459224 -2.970982 -52.694618 21 0 1 47 18.452477 -3.187938 -52.234631 21 0 1 48 19.384043 -0.419900 -51.625996 21 0 1 49 13.460194 7.591513 -54.453690 21 0 1 50 15.495514 7.077590 -52.229614 21 0 1 51 15.949443 8.233548 -55.022900 21 0 1 52 17.212805 6.195325 -55.497074 21 0 1 53 15.619180 -2.613582 -50.404270 21 0 1 54 17.261364 -1.201656 -52.561131 21 0 1 55 18.172310 -2.168330 -49.800274 21 0 1 56 18.303028 0.179250 -49.160324 21 0 1 57 15.438110 0.295856 -51.411198 21 0 1 58 14.498030 4.873130 -53.449615 21 0 1 59 16.658710 3.645808 -54.737999 21 0 1 60 18.317278 4.177205 -54.616673 21 0 1 61 16.767763 2.294678 -49.980736 21 0 1 62 18.498344 2.525733 -49.954884 21 0 1 63 17.275999 4.284507 -51.318207 21 0 1 64 17.834452 2.042046 -53.324585 21 0 1 65 11.763615 2.824493 -56.490631 21 0 1 66 10.744875 2.524367 -55.082245 21 0 1 67 10.649853 4.062731 -55.904861 21 0 1 68 11.429799 -0.658437 -49.291260 21 0 1 69 11.813104 0.951785 -48.678158 21 0 1 70 10.900861 0.750518 -50.175156 21 0 1 ::: } m_bond[146] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: ::: } } p_m_ct { s_m_title s_m_entry_name r_mmod_Potential_Energy-OPLS-AA b_mmod_Minimization_Converged-OPLS-AA r_mmod_RMS_Derivative-OPLS-AA i_mmod_Times_Found-OPLS-AA r_mmod_Relative_Potential_Energy-OPLS-AA i_mmod_Conformation-OPLS-AA ::: "" Scratch 211.397324 1 0.036348 43 18.395782 10 m_depend[6] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 20 r_mmod_Potential_Energy-OPLS-AA 2 20 b_mmod_Minimization_Converged-OPLS-AA 3 20 r_mmod_RMS_Derivative-OPLS-AA 4 20 i_mmod_Times_Found-OPLS-AA 5 20 r_mmod_Relative_Potential_Energy-OPLS-AA 6 20 i_mmod_Conformation-OPLS-AA ::: } m_atom[70] { # First column is atom index # r_m_x_coord r_m_y_coord r_m_z_coord i_m_color i_m_representation i_m_visibility ::: 1 16.431679 -0.146151 -49.664482 16 0 1 2 15.046329 -2.244026 -52.371925 16 0 1 3 17.574978 -3.160297 -52.249840 16 0 1 4 19.514639 -1.163547 -51.265907 16 0 1 5 12.630371 5.591090 -56.072674 16 0 1 6 15.219883 5.769768 -55.119751 16 0 1 7 12.765012 6.904040 -52.602264 16 0 1 8 14.563048 8.905652 -52.509888 16 0 1 9 17.296400 8.081876 -53.263138 16 0 1 10 13.069487 0.308861 -50.341835 4 0 1 11 12.421520 3.769336 -54.747704 4 0 1 12 13.061381 1.192370 -51.429070 2 0 1 13 12.724806 2.550680 -51.228458 2 0 1 14 12.548142 3.421093 -52.322105 2 0 1 15 12.728768 2.960923 -53.645504 2 0 1 16 13.089783 1.608676 -53.844872 2 0 1 17 13.241887 0.732114 -52.752460 2 0 1 18 14.098191 -0.486058 -49.944031 2 0 1 19 15.461232 -0.467764 -50.671803 2 0 1 20 15.828350 -1.859368 -51.255070 2 0 1 21 17.263767 -1.847757 -51.795338 2 0 1 22 18.238062 -1.384333 -50.695225 2 0 1 23 17.756645 -0.044562 -50.094219 2 0 1 24 12.986794 4.964049 -55.066395 2 0 1 25 14.123507 5.572697 -54.214737 2 0 1 26 13.736008 6.959155 -53.632309 2 0 1 27 14.950509 7.612327 -52.960876 2 0 1 28 16.125534 7.688376 -53.954754 2 0 1 29 16.390112 6.294258 -54.566566 2 0 1 30 13.987050 -1.230287 -48.960899 16 0 1 31 17.903627 0.936625 -51.072468 16 0 1 32 16.890331 5.475402 -53.556351 16 0 1 33 17.682575 2.262964 -50.610268 2 0 1 34 17.364216 4.212556 -54.006100 2 0 1 35 17.603771 3.143982 -52.968433 2 0 1 36 17.487503 3.342587 -51.645802 2 0 1 37 11.807615 0.287337 -49.586189 2 0 1 38 11.374653 3.212192 -55.618053 2 0 1 39 12.552666 2.924614 -50.229053 21 0 1 40 12.230943 4.436175 -52.134228 21 0 1 41 13.207017 1.220957 -54.846977 21 0 1 42 13.457461 -0.308403 -52.945393 21 0 1 43 15.573398 -2.914390 -52.807827 21 0 1 44 17.785040 -3.690606 -51.486134 21 0 1 45 19.431566 -0.347772 -51.755547 21 0 1 46 12.871115 7.733274 -52.135021 21 0 1 47 14.567911 9.490087 -53.262890 21 0 1 48 17.562519 7.312066 -52.764435 21 0 1 49 15.734252 -2.622106 -50.478798 21 0 1 50 17.320330 -1.160187 -52.642788 21 0 1 51 18.305540 -2.134093 -49.904694 21 0 1 52 18.383080 0.199066 -49.231575 21 0 1 53 13.366356 7.605613 -54.431484 21 0 1 54 15.245385 7.012772 -52.096176 21 0 1 55 15.904859 8.399693 -54.752834 21 0 1 56 17.134459 6.394674 -55.361404 21 0 1 57 14.443912 4.899620 -53.421066 21 0 1 58 15.499150 0.295062 -51.447834 21 0 1 59 16.786589 2.291809 -49.988018 21 0 1 60 18.512182 2.556441 -49.965473 21 0 1 61 16.650393 3.780155 -54.709171 21 0 1 62 18.290829 4.359579 -54.562775 21 0 1 63 17.873882 2.167074 -53.344292 21 0 1 64 17.229092 4.322446 -51.269405 21 0 1 65 11.522764 -0.725993 -49.297863 21 0 1 66 11.900787 0.882604 -48.677044 21 0 1 67 10.972507 0.686114 -50.164661 21 0 1 68 10.674183 3.978563 -55.954433 21 0 1 69 11.821252 2.753136 -56.500874 21 0 1 70 10.776146 2.453235 -55.111298 21 0 1 ::: } m_bond[146] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: ::: } } p_m_ct { s_m_title s_m_entry_name r_mmod_Potential_Energy-OPLS-AA b_mmod_Minimization_Converged-OPLS-AA r_mmod_RMS_Derivative-OPLS-AA i_mmod_Times_Found-OPLS-AA r_mmod_Relative_Potential_Energy-OPLS-AA i_mmod_Conformation-OPLS-AA ::: "" Scratch 211.755936 1 0.034489 185 18.754395 11 m_depend[6] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 20 r_mmod_Potential_Energy-OPLS-AA 2 20 b_mmod_Minimization_Converged-OPLS-AA 3 20 r_mmod_RMS_Derivative-OPLS-AA 4 20 i_mmod_Times_Found-OPLS-AA 5 20 r_mmod_Relative_Potential_Energy-OPLS-AA 6 20 i_mmod_Conformation-OPLS-AA ::: } m_atom[70] { # First column is atom index # r_m_x_coord r_m_y_coord r_m_z_coord i_m_color i_m_representation i_m_visibility ::: 1 15.313105 5.697164 -55.146828 16 0 1 2 12.933676 7.039144 -52.623749 16 0 1 3 14.895305 8.941595 -52.649452 16 0 1 4 17.454239 8.123805 -53.438858 16 0 1 5 13.939942 -1.163551 -48.874397 16 0 1 6 16.413898 -0.174535 -49.620010 16 0 1 7 14.918963 -2.256988 -52.287952 16 0 1 8 17.449398 -3.243642 -52.162815 16 0 1 9 19.421921 -1.353640 -51.268753 16 0 1 10 12.461092 3.825371 -54.694893 4 0 1 11 13.063476 0.395059 -50.260086 4 0 1 12 12.766814 3.020443 -53.588985 2 0 1 13 13.074551 1.653430 -53.777916 2 0 1 14 13.214421 0.784357 -52.677811 2 0 1 15 13.074171 1.266055 -51.357246 2 0 1 16 12.794542 2.638579 -51.167053 2 0 1 17 12.630829 3.502710 -52.267605 2 0 1 18 13.047265 5.003429 -55.036869 2 0 1 19 14.219666 5.589601 -54.219692 2 0 1 20 13.903152 7.012227 -53.667038 2 0 1 21 15.172415 7.611483 -53.051254 2 0 1 22 16.304585 7.605737 -54.080536 2 0 1 23 16.518972 6.175211 -54.624039 2 0 1 24 14.066316 -0.434166 -49.866795 2 0 1 25 15.419127 -0.473969 -50.611736 2 0 1 26 15.725777 -1.884472 -51.185112 2 0 1 27 17.152409 -1.923510 -51.738579 2 0 1 28 18.153328 -1.496077 -50.656555 2 0 1 29 17.738457 -0.132148 -50.063187 2 0 1 30 12.674754 5.638367 -56.031425 16 0 1 31 16.981941 5.349145 -53.603081 16 0 1 32 17.916208 0.829024 -51.055408 16 0 1 33 17.397005 4.060780 -54.035980 2 0 1 34 17.750544 2.169452 -50.611084 2 0 1 35 17.565674 3.236055 -51.661793 2 0 1 36 17.625252 3.004947 -52.982895 2 0 1 37 11.379445 3.289368 -55.535912 2 0 1 38 11.811622 0.429087 -49.488487 2 0 1 39 13.157398 1.249565 -54.777069 21 0 1 40 13.387300 -0.265798 -52.861584 21 0 1 41 12.655202 3.029861 -50.169136 21 0 1 42 12.357219 4.530904 -52.083363 21 0 1 43 12.069043 6.958968 -53.017288 21 0 1 44 14.057359 8.877082 -52.192917 21 0 1 45 17.126478 8.866278 -52.933929 21 0 1 46 15.396831 -2.984352 -52.687309 21 0 1 47 18.393696 -3.257682 -52.307690 21 0 1 48 19.392052 -0.505727 -51.708630 21 0 1 49 13.558887 7.652930 -54.482567 21 0 1 50 15.461878 7.026281 -52.174934 21 0 1 51 16.043896 8.264201 -54.911751 21 0 1 52 17.258934 6.216735 -55.427509 21 0 1 53 15.619025 -2.636215 -50.399830 21 0 1 54 17.232792 -1.247967 -52.594055 21 0 1 55 18.197647 -2.244693 -49.862892 21 0 1 56 18.384832 0.093579 -49.210529 21 0 1 57 15.475165 0.278391 -51.396908 21 0 1 58 14.519278 4.928331 -53.408600 21 0 1 59 16.648783 3.642522 -54.711273 21 0 1 60 18.313875 4.160612 -54.618668 21 0 1 61 16.872076 2.240385 -49.967587 21 0 1 62 18.605656 2.445065 -49.992313 21 0 1 63 17.364300 4.234494 -51.299110 21 0 1 64 17.838400 2.009251 -53.345818 21 0 1 65 11.793211 2.808224 -56.422989 21 0 1 66 10.770689 2.553256 -55.008030 21 0 1 67 10.693033 4.071011 -55.866104 21 0 1 68 11.491250 -0.570101 -49.188332 21 0 1 69 11.939832 1.027220 -48.585522 21 0 1 70 10.985244 0.855844 -50.059460 21 0 1 ::: } m_bond[146] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: ::: } } p_m_ct { s_m_title s_m_entry_name r_mmod_Potential_Energy-OPLS-AA b_mmod_Minimization_Converged-OPLS-AA r_mmod_RMS_Derivative-OPLS-AA i_mmod_Times_Found-OPLS-AA r_mmod_Relative_Potential_Energy-OPLS-AA i_mmod_Conformation-OPLS-AA ::: "" Scratch 211.970551 1 0.034612 111 18.969009 12 m_depend[6] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 20 r_mmod_Potential_Energy-OPLS-AA 2 20 b_mmod_Minimization_Converged-OPLS-AA 3 20 r_mmod_RMS_Derivative-OPLS-AA 4 20 i_mmod_Times_Found-OPLS-AA 5 20 r_mmod_Relative_Potential_Energy-OPLS-AA 6 20 i_mmod_Conformation-OPLS-AA ::: } m_atom[70] { # First column is atom index # r_m_x_coord r_m_y_coord r_m_z_coord i_m_color i_m_representation i_m_visibility ::: 1 16.400421 -0.156044 -49.647820 16 0 1 2 15.060751 -2.267078 -52.368080 16 0 1 3 17.595057 -3.163630 -52.217709 16 0 1 4 19.508387 -1.150984 -51.214790 16 0 1 5 12.616833 5.552197 -56.092743 16 0 1 6 15.195640 5.751076 -55.108932 16 0 1 7 12.701477 6.865505 -52.609314 16 0 1 8 14.525837 8.899280 -52.544579 16 0 1 9 17.158039 8.227907 -53.256245 16 0 1 10 13.041552 0.270354 -50.360744 4 0 1 11 12.410220 3.727045 -54.772209 4 0 1 12 13.037228 1.154033 -51.447906 2 0 1 13 13.237790 0.696523 -52.769382 2 0 1 14 13.089389 1.572221 -53.863026 2 0 1 15 12.712182 2.920529 -53.667168 2 0 1 16 12.511215 3.377904 -52.345741 2 0 1 17 12.684175 2.508649 -51.250626 2 0 1 18 14.072876 -0.515482 -49.951717 2 0 1 19 15.443304 -0.486261 -50.665112 2 0 1 20 15.827721 -1.875375 -51.243267 2 0 1 21 17.268759 -1.853108 -51.767990 2 0 1 22 18.227407 -1.381136 -50.657852 2 0 1 23 17.729122 -0.044646 -50.063427 2 0 1 24 12.967202 4.927799 -55.082706 2 0 1 25 14.087223 5.546736 -54.216953 2 0 1 26 13.675166 6.927908 -53.636032 2 0 1 27 14.880143 7.593644 -52.967621 2 0 1 28 16.046793 7.687665 -53.956005 2 0 1 29 16.355270 6.287707 -54.541779 2 0 1 30 13.957731 -1.260131 -48.969357 16 0 1 31 17.878998 0.936942 -51.040863 16 0 1 32 16.847727 5.466636 -53.532085 16 0 1 33 17.644951 2.261986 -50.581329 2 0 1 34 17.337505 4.209419 -53.979321 2 0 1 35 17.575590 3.141251 -52.940758 2 0 1 36 17.451719 3.339999 -51.618820 2 0 1 37 11.771913 0.237398 -49.618595 2 0 1 38 11.379732 3.160382 -55.655792 2 0 1 39 13.466445 -0.341555 -52.960365 21 0 1 40 13.222499 1.186564 -54.863949 21 0 1 41 12.181393 4.389546 -52.160980 21 0 1 42 12.496519 2.880192 -50.253117 21 0 1 43 15.597553 -2.933832 -52.797600 21 0 1 44 17.800503 -3.691669 -51.451195 21 0 1 45 19.424372 -0.336382 -51.706226 21 0 1 46 12.762850 7.719098 -52.180077 21 0 1 47 15.360091 9.319587 -52.340687 21 0 1 48 17.921299 8.137873 -53.819435 21 0 1 49 15.731277 -2.638190 -50.467358 21 0 1 50 17.329199 -1.165912 -52.615471 21 0 1 51 18.292091 -2.129575 -49.865833 21 0 1 52 18.344343 0.204393 -49.194279 21 0 1 53 13.302530 7.571148 -54.436348 21 0 1 54 15.194516 7.010139 -52.098610 21 0 1 55 15.786261 8.356791 -54.779064 21 0 1 56 17.106470 6.391191 -55.329208 21 0 1 57 14.403678 4.876507 -53.419373 21 0 1 58 15.483243 0.276280 -51.441322 21 0 1 59 16.743546 2.285117 -49.966694 21 0 1 60 18.467127 2.561188 -49.929707 21 0 1 61 16.634747 3.772243 -54.690483 21 0 1 62 18.268610 4.365491 -54.525883 21 0 1 63 17.851257 2.165289 -53.315029 21 0 1 64 17.188049 4.319719 -51.245190 21 0 1 65 11.849970 0.833529 -48.708603 21 0 1 66 10.939339 0.628470 -50.205910 21 0 1 67 11.493185 -0.778459 -49.333206 21 0 1 68 10.675889 3.920098 -56.000099 21 0 1 69 11.841718 2.706674 -56.533428 21 0 1 70 10.782643 2.395063 -55.156990 21 0 1 ::: } m_bond[146] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: ::: } } p_m_ct { s_m_title s_m_entry_name r_mmod_Potential_Energy-OPLS-AA b_mmod_Minimization_Converged-OPLS-AA r_mmod_RMS_Derivative-OPLS-AA i_mmod_Times_Found-OPLS-AA r_mmod_Relative_Potential_Energy-OPLS-AA i_mmod_Conformation-OPLS-AA ::: "" Scratch 212.295242 1 0.044864 139 19.293701 13 m_depend[6] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 20 r_mmod_Potential_Energy-OPLS-AA 2 20 b_mmod_Minimization_Converged-OPLS-AA 3 20 r_mmod_RMS_Derivative-OPLS-AA 4 20 i_mmod_Times_Found-OPLS-AA 5 20 r_mmod_Relative_Potential_Energy-OPLS-AA 6 20 i_mmod_Conformation-OPLS-AA ::: } m_atom[70] { # First column is atom index # r_m_x_coord r_m_y_coord r_m_z_coord i_m_color i_m_representation i_m_visibility ::: 1 15.278532 5.655828 -55.183125 16 0 1 2 12.887188 6.898176 -52.644398 16 0 1 3 14.877016 8.939216 -52.710831 16 0 1 4 17.385027 8.136790 -53.523430 16 0 1 5 13.924377 -1.193364 -48.894257 16 0 1 6 16.390076 -0.165415 -49.616192 16 0 1 7 14.957130 -2.280252 -52.292957 16 0 1 8 17.500145 -3.232088 -52.130775 16 0 1 9 19.434404 -1.311444 -51.221073 16 0 1 10 12.435122 3.768832 -54.733665 4 0 1 11 13.038161 0.347847 -50.293018 4 0 1 12 12.739088 2.967899 -53.625259 2 0 1 13 13.072215 1.606585 -53.810989 2 0 1 14 13.212831 0.739672 -52.709152 2 0 1 15 13.047488 1.218670 -51.390362 2 0 1 16 12.741039 2.586003 -51.203747 2 0 1 17 12.576634 3.447204 -52.306400 2 0 1 18 13.020259 4.947750 -55.074593 2 0 1 19 14.189285 5.537045 -54.253410 2 0 1 20 13.851957 6.948644 -53.686253 2 0 1 21 15.117285 7.590557 -53.091717 2 0 1 22 16.236828 7.583347 -54.137585 2 0 1 23 16.476194 6.151737 -54.663063 2 0 1 24 14.049833 -0.464334 -49.887012 2 0 1 25 15.411057 -0.484915 -50.617310 2 0 1 26 15.745217 -1.892883 -51.181679 2 0 1 27 17.179085 -1.914296 -51.717014 2 0 1 28 18.160036 -1.467808 -50.624493 2 0 1 29 17.718952 -0.106542 -50.044304 2 0 1 30 12.657486 5.573514 -56.079350 16 0 1 31 16.947353 5.342732 -53.632324 16 0 1 32 17.894789 0.850587 -51.040726 16 0 1 33 17.378998 4.054982 -54.050594 2 0 1 34 17.705256 2.191463 -50.607769 2 0 1 35 17.522732 3.248616 -51.668404 2 0 1 36 17.605072 3.009408 -52.986862 2 0 1 37 11.361315 3.225492 -55.579521 2 0 1 38 11.777111 0.362315 -49.535805 2 0 1 39 13.174742 1.205134 -54.809303 21 0 1 40 13.406307 -0.307292 -52.890694 21 0 1 41 12.581228 2.974744 -50.207947 21 0 1 42 12.280494 4.470288 -52.128429 21 0 1 43 12.566860 7.785543 -52.510548 21 0 1 44 14.367124 8.919037 -51.905979 21 0 1 45 17.049118 8.890629 -53.041130 21 0 1 46 15.448938 -3.003174 -52.683296 21 0 1 47 18.446434 -3.233491 -52.262833 21 0 1 48 19.398664 -0.466619 -51.666420 21 0 1 49 13.467195 7.578797 -54.491432 21 0 1 50 15.438057 7.022917 -52.214542 21 0 1 51 15.953050 8.222319 -54.976513 21 0 1 52 17.216883 6.195232 -55.465706 21 0 1 53 15.639244 -2.643405 -50.395142 21 0 1 54 17.260878 -1.241748 -52.574707 21 0 1 55 18.204168 -2.211463 -49.826183 21 0 1 56 18.352001 0.133676 -49.185661 21 0 1 57 15.463862 0.265133 -51.404896 21 0 1 58 14.494311 4.870940 -53.447975 21 0 1 59 16.642479 3.624022 -54.730774 21 0 1 60 18.301107 4.159377 -54.624107 21 0 1 61 16.816252 2.254823 -49.978088 21 0 1 62 18.547298 2.482195 -49.978092 21 0 1 63 17.303324 4.246787 -51.315590 21 0 1 64 17.836130 2.014074 -53.339680 21 0 1 65 10.671672 4.003263 -55.912064 21 0 1 66 11.782383 2.747531 -56.464851 21 0 1 67 10.755555 2.484979 -55.054379 21 0 1 68 11.471414 -0.641071 -49.234348 21 0 1 69 11.883898 0.967028 -48.634438 21 0 1 70 10.949764 0.771105 -50.118420 21 0 1 ::: } m_bond[146] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: ::: } } p_m_ct { s_m_title s_m_entry_name r_mmod_Potential_Energy-OPLS-AA b_mmod_Minimization_Converged-OPLS-AA r_mmod_RMS_Derivative-OPLS-AA i_mmod_Times_Found-OPLS-AA r_mmod_Relative_Potential_Energy-OPLS-AA i_mmod_Conformation-OPLS-AA ::: "" Scratch 212.539017 1 0.048826 74 19.537476 14 m_depend[6] { # First column is dependency index # i_m_depend_dependency s_m_depend_property ::: 1 20 r_mmod_Potential_Energy-OPLS-AA 2 20 b_mmod_Minimization_Converged-OPLS-AA 3 20 r_mmod_RMS_Derivative-OPLS-AA 4 20 i_mmod_Times_Found-OPLS-AA 5 20 r_mmod_Relative_Potential_Energy-OPLS-AA 6 20 i_mmod_Conformation-OPLS-AA ::: } m_atom[70] { # First column is atom index # r_m_x_coord r_m_y_coord r_m_z_coord i_m_color i_m_representation i_m_visibility ::: 1 16.369873 -0.150028 -49.661217 16 0 1 2 14.989585 -2.260795 -52.372627 16 0 1 3 17.559532 -3.172427 -52.188774 16 0 1 4 19.459436 -1.342381 -51.227001 16 0 1 5 12.572924 5.566795 -56.085449 16 0 1 6 15.163605 5.743880 -55.128986 16 0 1 7 12.706722 6.891618 -52.607368 16 0 1 8 14.549417 8.910442 -52.572781 16 0 1 9 17.167330 8.212902 -53.310246 16 0 1 10 13.007457 0.299453 -50.340866 4 0 1 11 12.361110 3.749519 -54.755093 4 0 1 12 12.999610 1.180310 -51.430275 2 0 1 13 13.182111 0.717366 -52.752464 2 0 1 14 13.030247 1.591393 -53.846935 2 0 1 15 12.667393 2.943581 -53.650909 2 0 1 16 12.484447 3.406493 -52.328796 2 0 1 17 12.660863 2.538610 -51.233097 2 0 1 18 14.035845 -0.494718 -49.940674 2 0 1 19 15.398765 -0.479838 -50.668289 2 0 1 20 15.760858 -1.875109 -51.249020 2 0 1 21 17.200008 -1.867097 -51.769226 2 0 1 22 18.158463 -1.415996 -50.662651 2 0 1 23 17.697128 -0.053377 -50.089596 2 0 1 24 12.927365 4.943026 -55.076462 2 0 1 25 14.062482 5.554070 -54.224792 2 0 1 26 13.669374 6.941375 -53.645130 2 0 1 27 14.887428 7.599658 -52.993248 2 0 1 28 16.043766 7.678747 -53.994926 2 0 1 29 16.333696 6.273163 -54.576527 2 0 1 30 13.924264 -1.235561 -48.955029 16 0 1 31 17.840055 0.926441 -51.067142 16 0 1 32 16.829037 5.453330 -53.567280 16 0 1 33 17.621826 2.254185 -50.609150 2 0 1 34 17.305111 4.190233 -54.012497 2 0 1 35 17.544518 3.125752 -52.970581 2 0 1 36 17.427254 3.329930 -51.648838 2 0 1 37 11.745358 0.279520 -49.585491 2 0 1 38 11.314420 3.190790 -55.624569 2 0 1 39 13.399463 -0.323241 -52.942802 21 0 1 40 13.149453 1.201895 -54.848118 21 0 1 41 12.165835 4.421649 -52.143578 21 0 1 42 12.486917 2.914492 -50.234703 21 0 1 43 15.496000 -2.970510 -52.768223 21 0 1 44 18.509411 -3.137531 -52.292313 21 0 1 45 20.022663 -0.911245 -50.590805 21 0 1 46 12.779678 7.746627 -52.182808 21 0 1 47 15.389601 9.324353 -52.380501 21 0 1 48 17.923676 8.112545 -53.880959 21 0 1 49 15.659475 -2.637714 -50.473598 21 0 1 50 17.286619 -1.183310 -52.617416 21 0 1 51 18.164186 -2.147812 -49.851807 21 0 1 52 18.319340 0.196474 -49.226170 21 0 1 53 13.293311 7.584486 -54.443935 21 0 1 54 15.206319 7.017647 -52.124893 21 0 1 55 15.779887 8.345825 -54.818592 21 0 1 56 17.077755 6.365845 -55.372066 21 0 1 57 14.380570 4.883869 -53.427830 21 0 1 58 15.436882 0.279422 -51.447765 21 0 1 59 16.726728 2.286403 -49.985806 21 0 1 60 18.452902 2.548815 -49.966850 21 0 1 61 16.592806 3.754859 -54.715237 21 0 1 62 18.232544 4.336584 -54.567951 21 0 1 63 17.815680 2.147026 -53.341442 21 0 1 64 17.168612 4.311815 -51.277378 21 0 1 65 11.838382 0.876461 -48.677444 21 0 1 66 10.910367 0.677211 -50.164852 21 0 1 67 11.460352 -0.733258 -49.295357 21 0 1 68 10.614308 3.956706 -55.962696 21 0 1 69 11.761127 2.729825 -56.506336 21 0 1 70 10.715508 2.433112 -55.116364 21 0 1 ::: } m_bond[146] { # First column is bond index # i_m_from i_m_to i_m_order i_m_from_rep i_m_to_rep ::: ::: } }