# MolMeccano format (*.mlm). @Force_field AMBER-i @Temperature 370 @Pressure 0 @Table Atoms 135 str str double double double double str str str double str double double double str ID Element X Y Z Q Type Mol Res Qint Flag R* Epsilon Mass Comment 0 N 1.65391 6.92811 -0.97825 -0.4617 N_amide___Gly 0 1 0.0000 - - - - 1 C 1.28371 6.04790 -2.06994 -0.0199 C_alpha___Gly 0 1 0.0000 - - - - 2 C 1.04315 4.55269 -1.62509 0.5970 C_amide___Gly 0 1 0.0000 - - - - 3 O 0.59800 3.83766 -2.53768 -0.5421 O_amide___Gly 0 1 0.0000 - - - - 4 H 0.42179 6.53420 -2.55407 0.0689 H_alpha_1_Gly 0 1 0.0000 - - - - 5 H 2.10834 6.09209 -2.75935 0.0689 H_alpha_2_Gly 0 1 0.0000 - - - - 6 N 1.30608 4.08347 -0.39337 -0.4617 N_amide___Tyr 0 2 0.0000 - - - - 7 C 1.20165 2.70857 0.16332 0.0296 C_alpha___Tyr 0 2 0.0000 - - - - 8 C 0.03411 2.50579 1.11311 0.5970 C_amide___Tyr 0 2 0.0000 - - - - 9 O -0.02220 3.19426 2.11122 -0.5421 O_amide___Tyr 0 2 0.0000 - - - - 10 C 2.55492 2.30854 0.86793 0.0138 C_beta____Tyr 0 2 0.0000 - - - - 11 C 2.70979 0.85135 1.21157 0.1476 C_gamma___Tyr 0 2 0.0000 - - - - 12 C 2.92439 0.35224 2.55520 -0.2029 C_delta_1_Tyr 0 2 0.0000 - - - - 13 C 2.77456 -0.11327 0.16801 -0.2029 C_delta_2_Tyr 0 2 0.0000 - - - - 14 C 2.99369 -1.07028 2.86919 -0.2247 C_epsilon1Tyr 0 2 0.0000 - - - - 15 C 2.97342 -1.56020 0.45138 -0.2247 C_epsilon2Tyr 0 2 0.0000 - - - - 16 C 3.06039 -1.98615 1.82475 0.4255 C_zeta____Tyr 0 2 0.0000 - - - - 17 O 3.12377 -3.31313 2.14805 -0.6123 O_eta_____Tyr 0 2 0.0000 - - - - 18 H 1.68934 4.78216 0.21471 0.2889 H_amide___Tyr 0 2 0.0000 - - - - 19 H 1.22886 1.98683 -0.72804 0.0689 H_alpha___Tyr 0 2 0.0000 - - - - 20 H 3.49876 2.62741 0.30217 0.0000 H_beta__1_Tyr 0 2 0.0000 - - - - 21 H 2.55863 3.00855 1.73903 0.0000 H_beta__2_Tyr 0 2 0.0000 - - - - 22 H 2.82052 1.05305 3.44532 0.1300 H_delta_1_Tyr 0 2 0.0000 - - - - 23 H 2.52528 0.07034 -0.87247 0.1300 H_delta_2_Tyr 0 2 0.0000 - - - - 24 H 3.06808 -1.44245 3.87826 0.1300 H_epsilon1Tyr 0 2 0.0000 - - - - 25 H 3.08142 -2.33378 -0.31051 0.1300 H_epsilon2Tyr 0 2 0.0000 - - - - 26 H 3.59250 -3.81163 1.50110 0.3800 H_eta_____Tyr 0 2 0.0000 - - - - 27 N -0.83216 1.44291 0.84811 -0.4617 N_amide___Asp 0 3 0.0000 - - - - 28 C -1.68849 0.81513 1.90127 0.0512 C_alpha___Asp 0 3 0.0000 - - - - 29 C -1.02095 -0.28019 2.68323 0.5970 C_amide___Asp 0 3 0.0000 - - - - 30 O -0.73816 -1.29804 2.09958 -0.5421 O_amide___Asp 0 3 0.0000 - - - - 31 C -2.99018 0.31052 1.16940 -0.3426 C_beta____Asp 0 3 0.0000 - - - - 32 C -3.92635 -0.08254 2.26103 1.0538 C_gamma___Asp 0 3 0.0000 - - - - 33 O -4.65192 0.71924 2.78867 -0.8867 O_delta_1_Asp 0 3 -0.5000 - - - - 34 O -3.81113 -1.24994 2.64661 -0.8867 O_delta_2_Asp 0 3 -0.5000 - - - - 35 H -0.68493 0.88348 0.01607 0.2889 H_amide___Asp 0 3 0.0000 - - - - 36 H -2.00721 1.55304 2.63188 0.0689 H_alpha___Asp 0 3 0.0000 - - - - 37 H -3.47702 1.10588 0.61926 0.0300 H_beta_1__Asp 0 3 0.0000 - - - - 38 H -2.84081 -0.56590 0.49271 0.0300 H_beta_2__Asp 0 3 0.0000 - - - - 39 N -0.78261 -0.06846 3.99532 -0.0881 N_amide___Pro 0 4 0.0000 - - - - 40 C -0.16191 -1.01693 4.92170 -0.0346 C_alpha___Pro 0 4 0.0000 - - - - 41 C -1.14798 -2.13567 5.43676 0.3337 C_amide___Pro 0 4 0.0000 - - - - 42 O -0.74304 -3.28185 5.54095 -0.4345 O_amide___Pro 0 4 0.0000 - - - - 43 C 0.50526 -0.15777 6.02281 -0.0034 C_beta____Pro 0 4 0.0000 - - - - 44 C -0.53798 1.01889 6.19781 0.0131 C_gamma___Pro 0 4 0.0000 - - - - 45 C -0.93474 1.24063 4.69461 -0.0119 C_delta___Pro 0 4 0.0000 - - - - 46 H 0.58466 -1.49027 4.40744 0.0600 H_alpha___Pro 0 4 0.0000 - - - - 47 H 0.90470 -0.61329 6.93689 0.0193 H_beta__1_Pro 0 4 0.0000 - - - - 48 H 1.41929 0.27610 5.56104 0.0193 H_beta__2_Pro 0 4 0.0000 - - - - 49 H -1.32316 0.80293 6.92636 0.0196 H_gamma_1_Pro 0 4 0.0000 - - - - 50 H -0.20171 1.85024 6.64281 0.0196 H_gamma_2_Pro 0 4 0.0000 - - - - 51 H -2.00280 1.48680 4.69430 0.0440 H_delta_1_Pro 0 4 0.0000 - - - - 52 H -0.26384 2.00862 4.39167 0.0440 H_delta_2_Pro 0 4 0.0000 - - - - 53 N -2.36520 -1.79527 5.76421 -0.4617 N_amide___Glu 0 5 0.0000 - - - - 54 C -3.42088 -2.79175 6.18148 0.0296 C_alpha___Glu 0 5 0.0000 - - - - 55 C -3.55992 -4.00797 5.20584 0.5970 C_amide___Glu 0 5 0.0000 - - - - 56 O -3.15489 -5.08918 5.60948 -0.5421 O_amide___Glu 0 5 0.0000 - - - - 57 C -4.70243 -1.90823 6.27370 0.0194 C_beta____Glu 0 5 0.0000 - - - - 58 C -5.88886 -2.78415 6.78576 -0.2583 C_gamma___Glu 0 5 0.0000 - - - - 59 C -7.05805 -2.00632 7.22381 1.0317 C_delta___Glu 0 5 0.0000 - - - - 60 O -7.79499 -1.56565 6.31392 -0.8867 O_epsilon1Glu 0 5 -0.5000 - - - - 61 O -7.15063 -1.81638 8.48673 -0.8867 O_epsilon2Glu 0 5 -0.5000 - - - - 62 H -2.66006 -0.82720 5.73933 0.2889 H_amide___Glu 0 5 0.0000 - - - - 63 H -3.13096 -3.12800 7.13699 0.0689 H_alpha___Glu 0 5 0.0000 - - - - 64 H -4.64239 -0.99788 6.83934 0.0000 H_beta__1_Glu 0 5 0.0000 - - - - 65 H -5.00032 -1.54204 5.30179 0.0000 H_beta__2_Glu 0 5 0.0000 - - - - 66 H -6.24546 -3.46376 6.03118 0.0000 H_gamma_1_Glu 0 5 0.0000 - - - - 67 H -5.48519 -3.47333 7.50089 0.0000 H_gamma_2_Glu 0 5 0.0000 - - - - 68 N -3.88583 -3.73661 3.92319 -0.4617 N_amide___Thr 0 6 0.0000 - - - - 69 C -3.92738 -4.73168 2.83336 0.0296 C_alpha___Thr 0 6 0.0000 - - - - 70 C -2.53023 -5.22359 2.37710 0.5970 C_amide___Thr 0 6 0.0000 - - - - 71 O -2.33906 -6.41275 2.36928 -0.5421 O_amide___Thr 0 6 0.0000 - - - - 72 C -4.96079 -4.32202 1.74380 0.2734 C_beta____Thr 0 6 0.0000 - - - - 73 O -6.29390 -4.18375 2.40164 -0.6540 O_gamma___Thr 0 6 0.0000 - - - - 74 C -4.99408 -5.33093 0.55186 0.0000 C_gamma___Thr 0 6 0.0000 - - - - 75 H -3.78631 -2.82607 3.69835 0.2889 H_amide___Thr 0 6 0.0000 - - - - 76 H -4.33871 -5.59177 3.32384 0.0689 H_alpha___Thr 0 6 0.0000 - - - - 77 H -4.64249 -3.43143 1.27843 0.0000 H_beta____Thr 0 6 0.0000 - - - - 78 H -6.34002 -3.36983 2.91477 0.4000 H_gamma___Thr 0 6 0.0000 - - - - 79 H -5.36483 -6.29241 0.68340 0.0000 H_gamma_1_Thr 0 6 0.0000 - - - - 80 H -3.95060 -5.41862 0.32878 0.0000 H_gamma_2_Thr 0 6 0.0000 - - - - 81 H -5.47932 -4.90257 -0.32877 0.0000 H_gamma_3_Thr 0 6 0.0000 - - - - 82 N -1.70289 -4.33816 1.81468 -0.4617 N_amide___Gly 0 7 0.0000 - - - - 83 C -0.49442 -4.71920 1.01991 -0.0199 C_alpha___Gly 0 7 0.0000 - - - - 84 C -0.16493 -4.08601 -0.30978 0.5970 C_amide___Gly 0 7 0.0000 - - - - 85 O 0.69857 -4.50872 -1.11699 -0.5421 O_amide___Gly 0 7 0.0000 - - - - 86 H -1.93361 -3.34416 1.94017 0.2889 H_amide___Gly 0 7 0.0000 - - - - 87 H 0.40724 -4.37033 1.65589 0.0689 H_alpha_1_Gly 0 7 0.0000 - - - - 88 H -0.29785 -5.82627 0.88396 0.0689 H_alpha_2_Gly 0 7 0.0000 - - - - 89 N -0.96843 -3.11952 -0.65174 -0.4617 N_amide___Thr 0 8 0.0000 - - - - 90 C -1.06750 -2.50299 -1.98633 0.0296 C_alpha___Thr 0 8 0.0000 - - - - 91 C -0.12378 -1.28625 -2.22977 0.5970 C_amide___Thr 0 8 0.0000 - - - - 92 O -0.24743 -0.30342 -1.53571 -0.5421 O_amide___Thr 0 8 0.0000 - - - - 93 C -2.51344 -2.09643 -2.30303 0.2734 C_beta____Thr 0 8 0.0000 - - - - 94 O -3.33901 -3.23645 -2.28618 -0.6540 O_gamma___Thr 0 8 0.0000 - - - - 95 C -2.72526 -1.47437 -3.73452 0.0000 C_gamma___Thr 0 8 0.0000 - - - - 96 H -1.71018 -2.84085 0.00594 0.2889 H_amide___Thr 0 8 0.0000 - - - - 97 H -0.74470 -3.28470 -2.74933 0.0689 H_alpha___Thr 0 8 0.0000 - - - - 98 H -2.78814 -1.30415 -1.62712 0.0000 H_beta____Thr 0 8 0.0000 - - - - 99 H -3.18463 -3.63633 -1.47040 0.4000 H_gamma___Thr 0 8 0.0000 - - - - 100 H -2.84648 -2.26778 -4.41379 0.0000 H_gamma_1_Thr 0 8 0.0000 - - - - 101 H -1.92455 -0.93507 -4.08919 0.0000 H_gamma_2_Thr 0 8 0.0000 - - - - 102 H -3.64035 -0.91679 -3.80750 0.0000 H_gamma_3_Thr 0 8 0.0000 - - - - 103 N 0.78796 -1.33361 -3.21024 -0.4617 N_amide___Trp 0 9 0.0000 - - - - 104 C 1.64923 -0.25217 -3.64168 0.0296 C_alpha___Trp 0 9 0.0000 - - - - 105 C 0.97466 0.55687 -4.81505 0.5970 C_amide___Trp 0 9 0.0000 - - - - 106 O 0.59664 0.02945 -5.89107 -0.5421 O_amide___Trp 0 9 0.0000 - - - - 107 C 3.11485 -0.67948 -3.73667 0.0477 C_beta____Trp 0 9 0.0000 - - - - 108 C 4.10965 0.39473 -3.96413 -0.0120 C_gamma___Trp 0 9 0.0000 - - - - 109 C 4.49329 1.34697 -3.02136 -0.1921 C_delta_1_Trp 0 9 0.0000 - - - - 110 C 4.69058 0.84074 -5.21477 0.1773 C_delta_2_Trp 0 9 0.0000 - - - - 111 N 5.29361 2.30477 -3.64652 -0.5450 N_epsilon1Trp 0 9 0.0000 - - - - 112 C 5.30086 2.11232 -5.01329 0.2553 C_epsilon2Trp 0 9 0.0000 - - - - 113 C 4.76951 0.33505 -6.57054 -0.3143 C_epsilon3Trp 0 9 0.0000 - - - - 114 C 5.92196 2.84065 -6.05093 -0.3052 C_zeta__2_Trp 0 9 0.0000 - - - - 115 C 5.40604 1.02018 -7.62695 -0.1946 C_zeta__3_Trp 0 9 0.0000 - - - - 116 C 5.99650 2.33509 -7.38863 -0.1532 C_eta___2_Trp 0 9 0.0000 - - - - 117 H 0.89769 -2.08739 -3.83088 0.2889 H_amide___Trp 0 9 0.0000 - - - - 118 H 1.67523 0.39853 -2.78892 0.0689 H_alpha___Trp 0 9 0.0000 - - - - 119 H 3.37334 -1.33110 -2.94736 0.0000 H_beta__1_Trp 0 9 0.0000 - - - - 120 H 3.16601 -1.27799 -4.59457 0.0000 H_beta__2_Trp 0 9 0.0000 - - - - 121 H 4.18125 1.37819 -2.02338 0.2039 H_delta_1_Trp 0 9 0.0000 - - - - 122 H 5.60985 3.12135 -3.07556 0.4013 H_epsilon1Trp 0 9 0.0000 - - - - 123 H 4.43842 -0.68560 -6.80101 0.1705 H_epsilon3Trp 0 9 0.0000 - - - - 124 H 6.22257 3.84021 -5.87703 0.1672 H_zeta__2_Trp 0 9 0.0000 - - - - 125 H 5.61681 0.59051 -8.62802 0.1604 H_zeta__3_Trp 0 9 0.0000 - - - - 126 H 6.48149 2.89995 -8.17008 0.1522 H_eta___2_Trp 0 9 0.0000 - - - - 127 N 0.72582 1.84456 -4.62558 -0.4617 N_amide___Gly 0 10 0.0000 - - - - 128 C -0.09397 2.77693 -5.45576 -0.0199 C_alpha___Gly 0 10 0.0000 - - - - 129 C 0.78554 3.86183 -6.06607 0.5970 C_amide___Gly 0 10 0.0000 - - - - 130 O 0.48971 4.40362 -7.15442 -0.5421 O_amide___Gly 0 10 0.0000 - - - - 131 H 1.01076 2.15138 -3.70147 0.2889 H_amide___Gly 0 10 0.0000 - - - - 132 H -0.56830 2.33327 -6.26898 0.0689 H_alpha_1_Gly 0 10 0.0000 - - - - 133 H -0.78919 3.31733 -4.85348 0.0689 H_alpha_2_Gly 0 10 0.0000 - - - - 134 H 1.53405 6.65624 -0.01205 0.2889 H_amide___Gly 0 1 0.0000 - - - - @Table Bonds 138 str str str double double str ID1 ID2 Order R-eqv Force Comment 0 1 s - - 1 4 s - - 1 2 s - - 1 5 s - - 2 6 s - - 2 3 s - - 6 18 s - - 6 7 s - - 7 19 s - - 7 10 s - - 7 8 s - - 8 27 s - - 8 9 s - - 10 20 s - - 10 11 s - - 10 21 s - - 11 12 s - - 11 13 s - - 12 22 s - - 12 14 s - - 13 23 s - - 13 15 s - - 14 24 s - - 14 16 s - - 15 16 s - - 15 25 s - - 16 17 s - - 17 26 s - - 27 28 s - - 27 35 s - - 28 31 s - - 28 29 s - - 28 36 s - - 29 39 s - - 29 30 s - - 31 38 s - - 31 37 s - - 31 32 s - - 32 33 s - - 32 34 s - - 39 45 s - - 39 40 s - - 40 43 s - - 40 41 s - - 40 46 s - - 41 42 s - - 41 53 s - - 43 48 s - - 43 44 s - - 43 47 s - - 44 45 s - - 44 50 s - - 44 49 s - - 45 51 s - - 45 52 s - - 53 62 s - - 53 54 s - - 54 55 s - - 54 57 s - - 54 63 s - - 55 68 s - - 55 56 s - - 57 64 s - - 57 65 s - - 57 58 s - - 58 59 s - - 58 66 s - - 58 67 s - - 59 60 s - - 59 61 s - - 68 75 s - - 68 69 s - - 69 70 s - - 69 72 s - - 69 76 s - - 70 82 s - - 70 71 s - - 72 73 s - - 72 77 s - - 72 74 s - - 73 78 s - - 74 80 s - - 74 79 s - - 74 81 s - - 82 83 s - - 82 86 s - - 83 84 s - - 83 87 s - - 83 88 s - - 84 85 s - - 84 89 s - - 89 90 s - - 89 96 s - - 90 91 s - - 90 97 s - - 90 93 s - - 91 103 s - - 91 92 s - - 93 95 s - - 93 98 s - - 93 94 s - - 94 99 s - - 95 100 s - - 95 102 s - - 95 101 s - - 103 104 s - - 103 117 s - - 104 107 s - - 104 118 s - - 104 105 s - - 105 106 s - - 105 127 s - - 107 108 s - - 107 119 s - - 107 120 s - - 108 109 s - - 108 110 s - - 109 121 s - - 109 111 s - - 110 113 s - - 110 112 s - - 111 112 s - - 111 122 s - - 112 114 s - - 113 115 s - - 113 123 s - - 114 124 s - - 114 116 s - - 115 116 s - - 115 125 s - - 116 126 s - - 127 131 s - - 127 128 s - - 128 129 s - - 128 132 s - - 128 133 s - - 129 130 s - - 0 134 s - - @Table Residues 10 str str str str str ID Alias Short Name Comment 1 - - - 2 - - - 3 - - - 4 - - - 5 - - - 6 - - - 7 - - - 8 - - - 9 - - - 10 - - - @End