# MolMeccano format (*.mlm). @Force_field AMBER-i @Temperature 285.25 @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 -7.20949 -3.04599 -2.16615 -0.4617 N_amide___Gly 0 1 0.0000 - - - - 1 C -6.89100 -1.64666 -2.54388 -0.0199 C_alpha___Gly 0 1 0.0000 - - - - 2 C -5.48804 -1.14303 -2.11536 0.5970 C_amide___Gly 0 1 0.0000 - - - - 3 O -5.01001 -0.07706 -2.52101 -0.5421 O_amide___Gly 0 1 0.0000 - - - - 4 H -6.92713 -1.55257 -3.68608 0.0689 H_alpha_1_Gly 0 1 0.0000 - - - - 5 H -7.69882 -0.98297 -2.13306 0.0689 H_alpha_2_Gly 0 1 0.0000 - - - - 6 N -4.78777 -1.90039 -1.23956 -0.4617 N_amide___Tyr 0 2 0.0000 - - - - 7 C -3.39977 -1.65455 -0.76187 0.0296 C_alpha___Tyr 0 2 0.0000 - - - - 8 C -2.66725 -3.03077 -0.60970 0.5970 C_amide___Tyr 0 2 0.0000 - - - - 9 O -3.34331 -4.09853 -0.54152 -0.5421 O_amide___Tyr 0 2 0.0000 - - - - 10 C -3.41455 -0.79627 0.49852 0.0138 C_beta____Tyr 0 2 0.0000 - - - - 11 C -4.00185 -1.36432 1.82448 0.1476 C_gamma___Tyr 0 2 0.0000 - - - - 12 C -5.20756 -0.78469 2.35291 -0.2029 C_delta_1_Tyr 0 2 0.0000 - - - - 13 C -3.28498 -2.33186 2.54275 -0.2029 C_delta_2_Tyr 0 2 0.0000 - - - - 14 C -5.52496 -1.11387 3.69889 -0.2247 C_epsilon1Tyr 0 2 0.0000 - - - - 15 C -3.63195 -2.74586 3.83936 -0.2247 C_epsilon2Tyr 0 2 0.0000 - - - - 16 C -4.69763 -2.00388 4.44538 0.4255 C_zeta____Tyr 0 2 0.0000 - - - - 17 O -4.98848 -2.20697 5.77921 -0.6123 O_eta_____Tyr 0 2 0.0000 - - - - 18 H -5.11522 -2.82923 -0.94511 0.2889 H_amide___Tyr 0 2 0.0000 - - - - 19 H -2.87325 -1.04052 -1.49684 0.0689 H_alpha___Tyr 0 2 0.0000 - - - - 20 H -2.42415 -0.35031 0.71499 0.0000 H_beta__1_Tyr 0 2 0.0000 - - - - 21 H -3.90000 0.10784 0.32544 0.0000 H_beta__2_Tyr 0 2 0.0000 - - - - 22 H -5.76959 -0.06324 1.82342 0.1300 H_delta_1_Tyr 0 2 0.0000 - - - - 23 H -2.33972 -2.76424 2.15456 0.1300 H_delta_2_Tyr 0 2 0.0000 - - - - 24 H -6.31780 -0.63067 4.22718 0.1300 H_epsilon1Tyr 0 2 0.0000 - - - - 25 H -2.97866 -3.43727 4.41288 0.1300 H_epsilon2Tyr 0 2 0.0000 - - - - 26 H -4.59519 -3.05267 6.05606 0.3800 H_eta_____Tyr 0 2 0.0000 - - - - 27 N -1.34458 -2.92507 -0.51555 -0.4617 N_amide___Asp 0 3 0.0000 - - - - 28 C -0.36615 -4.00967 -0.28836 0.0512 C_alpha___Asp 0 3 0.0000 - - - - 29 C 0.14832 -4.07136 1.16254 0.5970 C_amide___Asp 0 3 0.0000 - - - - 30 O 0.59615 -3.05739 1.64005 -0.5421 O_amide___Asp 0 3 0.0000 - - - - 31 C 0.83173 -3.78773 -1.26131 -0.3426 C_beta____Asp 0 3 0.0000 - - - - 32 C 1.97015 -4.81812 -1.01409 1.0538 C_gamma___Asp 0 3 0.0000 - - - - 33 O 1.68883 -5.96084 -1.48761 -0.8867 O_delta_1_Asp 0 3 -0.5000 - - - - 34 O 3.01500 -4.40901 -0.47374 -0.8867 O_delta_2_Asp 0 3 -0.5000 - - - - 35 H -1.00966 -2.01200 -0.34693 0.2889 H_amide___Asp 0 3 0.0000 - - - - 36 H -0.86789 -4.97606 -0.58737 0.0689 H_alpha___Asp 0 3 0.0000 - - - - 37 H 0.41340 -3.85348 -2.25337 0.0300 H_beta_1__Asp 0 3 0.0000 - - - - 38 H 1.22905 -2.77208 -1.16221 0.0300 H_beta_2__Asp 0 3 0.0000 - - - - 39 N 0.06174 -5.25090 1.83949 -0.0881 N_amide___Pro 0 4 0.0000 - - - - 40 C 0.29625 -5.40798 3.27221 -0.0346 C_alpha___Pro 0 4 0.0000 - - - - 41 C 1.70377 -4.96727 3.72261 0.3337 C_amide___Pro 0 4 0.0000 - - - - 42 O 1.88468 -4.47686 4.84346 -0.4345 O_amide___Pro 0 4 0.0000 - - - - 43 C 0.13781 -6.88345 3.60934 -0.0034 C_beta____Pro 0 4 0.0000 - - - - 44 C 0.31624 -7.54247 2.26563 0.0131 C_gamma___Pro 0 4 0.0000 - - - - 45 C -0.18961 -6.53705 1.23742 -0.0119 C_delta___Pro 0 4 0.0000 - - - - 46 H -0.50176 -4.83864 3.71594 0.0600 H_alpha___Pro 0 4 0.0000 - - - - 47 H 0.88156 -7.22728 4.33313 0.0193 H_beta__1_Pro 0 4 0.0000 - - - - 48 H -0.87723 -7.17471 4.01381 0.0193 H_beta__2_Pro 0 4 0.0000 - - - - 49 H 1.35162 -7.72962 2.09553 0.0196 H_gamma_1_Pro 0 4 0.0000 - - - - 50 H -0.24368 -8.49703 2.28057 0.0196 H_gamma_2_Pro 0 4 0.0000 - - - - 51 H 0.38879 -6.60164 0.30762 0.0440 H_delta_1_Pro 0 4 0.0000 - - - - 52 H -1.28259 -6.77530 1.10189 0.0440 H_delta_2_Pro 0 4 0.0000 - - - - 53 N 2.66977 -5.27294 2.89250 -0.4617 N_amide___Glu 0 5 0.0000 - - - - 54 C 4.10303 -4.99099 3.15903 0.0296 C_alpha___Glu 0 5 0.0000 - - - - 55 C 4.61355 -3.61983 2.61977 0.5970 C_amide___Glu 0 5 0.0000 - - - - 56 O 5.73872 -3.37673 2.41769 -0.5421 O_amide___Glu 0 5 0.0000 - - - - 57 C 4.89308 -6.19516 2.64616 0.0194 C_beta____Glu 0 5 0.0000 - - - - 58 C 5.08640 -6.38754 1.09755 -0.2583 C_gamma___Glu 0 5 0.0000 - - - - 59 C 5.90368 -7.68004 0.66555 1.0317 C_delta___Glu 0 5 0.0000 - - - - 60 O 6.70064 -8.21227 1.47268 -0.8867 O_epsilon1Glu 0 5 -0.5000 - - - - 61 O 5.85830 -8.00910 -0.54209 -0.8867 O_epsilon2Glu 0 5 -0.5000 - - - - 62 H 2.50306 -5.79526 2.01412 0.2889 H_amide___Glu 0 5 0.0000 - - - - 63 H 4.23670 -4.93916 4.22639 0.0689 H_alpha___Glu 0 5 0.0000 - - - - 64 H 5.89594 -6.14951 3.08005 0.0000 H_beta__1_Glu 0 5 0.0000 - - - - 65 H 4.52438 -7.12430 3.02250 0.0000 H_beta__2_Glu 0 5 0.0000 - - - - 66 H 4.13204 -6.46645 0.66432 0.0000 H_gamma_1_Glu 0 5 0.0000 - - - - 67 H 5.52746 -5.48876 0.61141 0.0000 H_gamma_2_Glu 0 5 0.0000 - - - - 68 N 3.58968 -2.73013 2.45844 -0.4617 N_amide___Thr 0 6 0.0000 - - - - 69 C 3.84818 -1.30442 2.04899 0.0296 C_alpha___Thr 0 6 0.0000 - - - - 70 C 2.89612 -0.36840 2.83481 0.5970 C_amide___Thr 0 6 0.0000 - - - - 71 O 3.30259 0.68537 3.35044 -0.5421 O_amide___Thr 0 6 0.0000 - - - - 72 C 3.59320 -0.97191 0.55096 0.2734 C_beta____Thr 0 6 0.0000 - - - - 73 O 4.30280 -2.01138 -0.17374 -0.6540 O_gamma___Thr 0 6 0.0000 - - - - 74 C 4.28567 0.29436 0.10028 0.0000 C_gamma___Thr 0 6 0.0000 - - - - 75 H 2.62670 -2.90652 2.82849 0.2889 H_amide___Thr 0 6 0.0000 - - - - 76 H 4.87921 -0.96901 2.27953 0.0689 H_alpha___Thr 0 6 0.0000 - - - - 77 H 2.54480 -0.98265 0.34908 0.0000 H_beta____Thr 0 6 0.0000 - - - - 78 H 3.87392 -2.86550 0.00767 0.4000 H_gamma___Thr 0 6 0.0000 - - - - 79 H 5.31357 0.17891 0.26751 0.0000 H_gamma_1_Thr 0 6 0.0000 - - - - 80 H 3.97322 1.24925 0.61477 0.0000 H_gamma_2_Thr 0 6 0.0000 - - - - 81 H 4.24990 0.48319 -0.99956 0.0000 H_gamma_3_Thr 0 6 0.0000 - - - - 82 N 1.68415 -0.76634 2.97275 -0.4617 N_amide___Gly 0 7 0.0000 - - - - 83 C 0.63909 0.07028 3.61216 -0.0199 C_alpha___Gly 0 7 0.0000 - - - - 84 C 0.10872 1.27387 2.84633 0.5970 C_amide___Gly 0 7 0.0000 - - - - 85 O -0.67072 2.02673 3.45524 -0.5421 O_amide___Gly 0 7 0.0000 - - - - 86 H 1.36859 -1.62458 2.50184 0.2889 H_amide___Gly 0 7 0.0000 - - - - 87 H -0.18252 -0.54933 3.87757 0.0689 H_alpha_1_Gly 0 7 0.0000 - - - - 88 H 1.11711 0.42323 4.57630 0.0689 H_alpha_2_Gly 0 7 0.0000 - - - - 89 N 0.36053 1.54669 1.54194 -0.4617 N_amide___Thr 0 8 0.0000 - - - - 90 C 0.02293 2.72001 0.70769 0.0296 C_alpha___Thr 0 8 0.0000 - - - - 91 C -1.01675 2.35546 -0.36473 0.5970 C_amide___Thr 0 8 0.0000 - - - - 92 O -1.10666 1.21820 -0.94696 -0.5421 O_amide___Thr 0 8 0.0000 - - - - 93 C 1.25122 3.29910 0.02221 0.2734 C_beta____Thr 0 8 0.0000 - - - - 94 O 0.98376 4.56696 -0.50309 -0.6540 O_gamma___Thr 0 8 0.0000 - - - - 95 C 1.93192 2.53440 -1.11115 0.0000 C_gamma___Thr 0 8 0.0000 - - - - 96 H 0.78764 0.83488 1.11002 0.2889 H_amide___Thr 0 8 0.0000 - - - - 97 H -0.36049 3.49446 1.30876 0.0689 H_alpha___Thr 0 8 0.0000 - - - - 98 H 2.01393 3.42687 0.75874 0.0000 H_beta____Thr 0 8 0.0000 - - - - 99 H 1.42421 5.29907 0.03345 0.4000 H_gamma___Thr 0 8 0.0000 - - - - 100 H 1.26044 2.46413 -2.01060 0.0000 H_gamma_1_Thr 0 8 0.0000 - - - - 101 H 2.11824 1.46134 -0.87948 0.0000 H_gamma_2_Thr 0 8 0.0000 - - - - 102 H 2.83151 3.04827 -1.35741 0.0000 H_gamma_3_Thr 0 8 0.0000 - - - - 103 N -1.69895 3.38821 -0.79710 -0.4617 N_amide___Trp 0 9 0.0000 - - - - 104 C -2.55440 3.49325 -1.96931 0.0296 C_alpha___Trp 0 9 0.0000 - - - - 105 C -1.94226 4.24896 -3.20844 0.5970 C_amide___Trp 0 9 0.0000 - - - - 106 O -2.49051 4.22250 -4.33421 -0.5421 O_amide___Trp 0 9 0.0000 - - - - 107 C -3.88636 4.20002 -1.56519 0.0477 C_beta____Trp 0 9 0.0000 - - - - 108 C -3.83963 5.57173 -0.98002 -0.0120 C_gamma___Trp 0 9 0.0000 - - - - 109 C -3.67780 5.82957 0.33031 -0.1921 C_delta_1_Trp 0 9 0.0000 - - - - 110 C -3.97732 6.84382 -1.61420 0.1773 C_delta_2_Trp 0 9 0.0000 - - - - 111 N -3.75863 7.18147 0.61034 -0.5450 N_epsilon1Trp 0 9 0.0000 - - - - 112 C -3.80154 7.89197 -0.59827 0.2553 C_epsilon2Trp 0 9 0.0000 - - - - 113 C -4.02147 7.27990 -2.94151 -0.3143 C_epsilon3Trp 0 9 0.0000 - - - - 114 C -3.75390 9.25647 -0.92613 -0.3052 C_zeta__2_Trp 0 9 0.0000 - - - - 115 C -4.03983 8.64310 -3.27926 -0.1946 C_zeta__3_Trp 0 9 0.0000 - - - - 116 C -3.81644 9.65417 -2.30533 -0.1532 C_eta___2_Trp 0 9 0.0000 - - - - 117 H -1.47132 4.24324 -0.32700 0.2889 H_amide___Trp 0 9 0.0000 - - - - 118 H -2.77342 2.52514 -2.34717 0.0689 H_alpha___Trp 0 9 0.0000 - - - - 119 H -4.48609 4.31099 -2.48774 0.0000 H_beta__1_Trp 0 9 0.0000 - - - - 120 H -4.55382 3.61088 -0.93019 0.0000 H_beta__2_Trp 0 9 0.0000 - - - - 121 H -3.45711 5.03470 0.97643 0.2039 H_delta_1_Trp 0 9 0.0000 - - - - 122 H -3.52197 7.62253 1.46632 0.4013 H_epsilon1Trp 0 9 0.0000 - - - - 123 H -4.01791 6.51197 -3.70721 0.1705 H_epsilon3Trp 0 9 0.0000 - - - - 124 H -3.58644 9.99726 -0.14114 0.1672 H_zeta__2_Trp 0 9 0.0000 - - - - 125 H -4.11569 8.96853 -4.31242 0.1604 H_zeta__3_Trp 0 9 0.0000 - - - - 126 H -3.58026 10.68913 -2.64067 0.1522 H_eta___2_Trp 0 9 0.0000 - - - - 127 N -0.68240 4.71870 -3.02867 -0.4617 N_amide___Gly 0 10 0.0000 - - - - 128 C -0.03551 5.36664 -4.17353 -0.0199 C_alpha___Gly 0 10 0.0000 - - - - 129 C 0.11178 4.50062 -5.48028 0.5970 C_amide___Gly 0 10 0.0000 - - - - 130 O 1.20839 3.98362 -5.74527 -0.5421 O_amide___Gly 0 10 0.0000 - - - - 131 H -0.19662 4.58142 -2.16642 0.2889 H_amide___Gly 0 10 0.0000 - - - - 132 H -0.65538 6.21222 -4.49375 0.0689 H_alpha_1_Gly 0 10 0.0000 - - - - 133 H 0.99194 5.74365 -3.90151 0.0689 H_alpha_2_Gly 0 10 0.0000 - - - - 134 H -8.04304 -3.53492 -2.45347 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