# 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 5.99898 3.23416 1.23939 -0.4617 N_amide___Gly 0 1 0.0000 - - - - 1 C 4.65463 3.84763 1.37553 -0.0199 C_alpha___Gly 0 1 0.0000 - - - - 2 C 3.43354 2.92407 1.13335 0.5970 C_amide___Gly 0 1 0.0000 - - - - 3 O 3.41643 1.73620 1.44377 -0.5421 O_amide___Gly 0 1 0.0000 - - - - 4 H 4.55987 4.26586 2.35976 0.0689 H_alpha_1_Gly 0 1 0.0000 - - - - 5 H 4.67446 4.70865 0.71783 0.0689 H_alpha_2_Gly 0 1 0.0000 - - - - 6 N 2.32794 3.41357 0.58071 -0.4617 N_amide___Tyr 0 2 0.0000 - - - - 7 C 1.08749 2.72346 0.22114 0.0296 C_alpha___Tyr 0 2 0.0000 - - - - 8 C 1.34426 1.59980 -0.91558 0.5970 C_amide___Tyr 0 2 0.0000 - - - - 9 O 1.83084 1.92473 -2.02035 -0.5421 O_amide___Tyr 0 2 0.0000 - - - - 10 C 0.03870 3.80490 -0.20029 0.0138 C_beta____Tyr 0 2 0.0000 - - - - 11 C -1.30175 3.23273 -0.55206 0.1476 C_gamma___Tyr 0 2 0.0000 - - - - 12 C -1.51158 2.72433 -1.87900 -0.2029 C_delta_1_Tyr 0 2 0.0000 - - - - 13 C -2.27933 3.05510 0.41407 -0.2029 C_delta_2_Tyr 0 2 0.0000 - - - - 14 C -2.74738 2.23178 -2.30948 -0.2247 C_epsilon1Tyr 0 2 0.0000 - - - - 15 C -3.56163 2.63936 -0.01654 -0.2247 C_epsilon2Tyr 0 2 0.0000 - - - - 16 C -3.78053 2.11393 -1.36585 0.4255 C_zeta____Tyr 0 2 0.0000 - - - - 17 O -5.05411 1.73958 -1.72120 -0.6123 O_eta_____Tyr 0 2 0.0000 - - - - 18 H 2.40528 4.42548 0.27733 0.2889 H_amide___Tyr 0 2 0.0000 - - - - 19 H 0.69420 2.18488 1.02994 0.0689 H_alpha___Tyr 0 2 0.0000 - - - - 20 H -0.14282 4.44867 0.60602 0.0000 H_beta__1_Tyr 0 2 0.0000 - - - - 21 H 0.43429 4.44523 -0.97654 0.0000 H_beta__2_Tyr 0 2 0.0000 - - - - 22 H -0.73827 2.77055 -2.65439 0.1300 H_delta_1_Tyr 0 2 0.0000 - - - - 23 H -2.08889 3.34668 1.46888 0.1300 H_delta_2_Tyr 0 2 0.0000 - - - - 24 H -2.87276 1.84665 -3.35263 0.1300 H_epsilon1Tyr 0 2 0.0000 - - - - 25 H -4.27490 2.60020 0.71789 0.1300 H_epsilon2Tyr 0 2 0.0000 - - - - 26 H -5.66449 1.74523 -0.95767 0.3800 H_eta_____Tyr 0 2 0.0000 - - - - 27 N 1.07020 0.32185 -0.54951 -0.4617 N_amide___Asp 0 3 0.0000 - - - - 28 C 1.22079 -0.83779 -1.48627 0.0512 C_alpha___Asp 0 3 0.0000 - - - - 29 C 0.24260 -0.88174 -2.73278 0.5970 C_amide___Asp 0 3 0.0000 - - - - 30 O -0.95484 -0.78936 -2.55263 -0.5421 O_amide___Asp 0 3 0.0000 - - - - 31 C 1.17017 -2.13385 -0.72522 -0.3426 C_beta____Asp 0 3 0.0000 - - - - 32 C 1.45814 -3.27245 -1.66493 1.0538 C_gamma___Asp 0 3 0.0000 - - - - 33 O 2.69198 -3.56927 -1.79719 -0.8867 O_delta_1_Asp 0 3 -0.5000 - - - - 34 O 0.50638 -3.90501 -2.20144 -0.8867 O_delta_2_Asp 0 3 -0.5000 - - - - 35 H 0.64776 0.22679 0.42785 0.2889 H_amide___Asp 0 3 0.0000 - - - - 36 H 2.25709 -0.74990 -1.87223 0.0689 H_alpha___Asp 0 3 0.0000 - - - - 37 H 1.98334 -2.02782 0.02766 0.0300 H_beta_1__Asp 0 3 0.0000 - - - - 38 H 0.26275 -2.29985 -0.17433 0.0300 H_beta_2__Asp 0 3 0.0000 - - - - 39 N 0.79540 -1.06094 -3.96528 -0.0881 N_amide___Pro 0 4 0.0000 - - - - 40 C -0.04028 -1.12398 -5.20424 -0.0346 C_alpha___Pro 0 4 0.0000 - - - - 41 C -1.23659 -2.06586 -5.27032 0.3337 C_amide___Pro 0 4 0.0000 - - - - 42 O -2.23809 -1.70370 -5.83137 -0.4345 O_amide___Pro 0 4 0.0000 - - - - 43 C 0.92456 -1.61635 -6.35271 -0.0034 C_beta____Pro 0 4 0.0000 - - - - 44 C 2.27173 -1.68877 -5.73637 0.0131 C_gamma___Pro 0 4 0.0000 - - - - 45 C 2.20629 -1.31868 -4.30636 -0.0119 C_delta___Pro 0 4 0.0000 - - - - 46 H -0.39302 -0.11275 -5.39332 0.0600 H_alpha___Pro 0 4 0.0000 - - - - 47 H 0.54799 -2.56273 -6.75896 0.0193 H_beta__1_Pro 0 4 0.0000 - - - - 48 H 0.94350 -0.90773 -7.12831 0.0193 H_beta__2_Pro 0 4 0.0000 - - - - 49 H 2.40367 -2.72179 -5.77654 0.0196 H_gamma_1_Pro 0 4 0.0000 - - - - 50 H 3.11295 -1.27968 -6.30286 0.0196 H_gamma_2_Pro 0 4 0.0000 - - - - 51 H 2.65505 -2.09216 -3.73268 0.0440 H_delta_1_Pro 0 4 0.0000 - - - - 52 H 2.75329 -0.37099 -4.04657 0.0440 H_delta_2_Pro 0 4 0.0000 - - - - 53 N -1.09038 -3.23592 -4.65976 -0.4617 N_amide___Glu 0 5 0.0000 - - - - 54 C -2.14056 -4.27490 -4.65977 0.0296 C_alpha___Glu 0 5 0.0000 - - - - 55 C -2.96048 -4.31619 -3.37509 0.5970 C_amide___Glu 0 5 0.0000 - - - - 56 O -4.19186 -4.32510 -3.58373 -0.5421 O_amide___Glu 0 5 0.0000 - - - - 57 C -1.62892 -5.71622 -4.96430 0.0194 C_beta____Glu 0 5 0.0000 - - - - 58 C -0.84923 -5.91049 -6.28768 -0.2583 C_gamma___Glu 0 5 0.0000 - - - - 59 C 0.13122 -6.99744 -6.20698 1.0317 C_delta___Glu 0 5 0.0000 - - - - 60 O 1.32652 -6.71736 -6.45885 -0.8867 O_epsilon1Glu 0 5 -0.5000 - - - - 61 O -0.26123 -8.09943 -5.72200 -0.8867 O_epsilon2Glu 0 5 -0.5000 - - - - 62 H -0.24107 -3.51209 -4.13618 0.2889 H_amide___Glu 0 5 0.0000 - - - - 63 H -2.86747 -4.05640 -5.49025 0.0689 H_alpha___Glu 0 5 0.0000 - - - - 64 H -1.02001 -6.12694 -4.18314 0.0000 H_beta__1_Glu 0 5 0.0000 - - - - 65 H -2.45795 -6.38477 -4.96159 0.0000 H_beta__2_Glu 0 5 0.0000 - - - - 66 H -1.50595 -6.20933 -7.15295 0.0000 H_gamma_1_Glu 0 5 0.0000 - - - - 67 H -0.25242 -4.99244 -6.44861 0.0000 H_gamma_2_Glu 0 5 0.0000 - - - - 68 N -2.33673 -4.38006 -2.18198 -0.4617 N_amide___Thr 0 6 0.0000 - - - - 69 C -3.04832 -4.66457 -0.89625 0.0296 C_alpha___Thr 0 6 0.0000 - - - - 70 C -3.71285 -3.44154 -0.22645 0.5970 C_amide___Thr 0 6 0.0000 - - - - 71 O -4.51584 -3.64255 0.68778 -0.5421 O_amide___Thr 0 6 0.0000 - - - - 72 C -2.22316 -5.58806 0.05815 0.2734 C_beta____Thr 0 6 0.0000 - - - - 73 O -1.14301 -4.80719 0.54288 -0.6540 O_gamma___Thr 0 6 0.0000 - - - - 74 C -1.91649 -6.93807 -0.55374 0.0000 C_gamma___Thr 0 6 0.0000 - - - - 75 H -1.31942 -4.37459 -2.26604 0.2889 H_amide___Thr 0 6 0.0000 - - - - 76 H -3.78611 -5.37317 -1.25221 0.0689 H_alpha___Thr 0 6 0.0000 - - - - 77 H -2.88267 -5.77223 0.92940 0.0000 H_beta____Thr 0 6 0.0000 - - - - 78 H -0.47609 -4.66450 -0.12611 0.4000 H_gamma___Thr 0 6 0.0000 - - - - 79 H -1.17646 -6.83879 -1.35185 0.0000 H_gamma_1_Thr 0 6 0.0000 - - - - 80 H -2.72936 -7.40327 -1.06927 0.0000 H_gamma_2_Thr 0 6 0.0000 - - - - 81 H -1.53168 -7.60160 0.24391 0.0000 H_gamma_3_Thr 0 6 0.0000 - - - - 82 N -3.35777 -2.20371 -0.65673 -0.4617 N_amide___Gly 0 7 0.0000 - - - - 83 C -3.67676 -0.91187 -0.01149 -0.0199 C_alpha___Gly 0 7 0.0000 - - - - 84 C -3.13571 -0.78955 1.46753 0.5970 C_amide___Gly 0 7 0.0000 - - - - 85 O -3.62254 0.04853 2.27020 -0.5421 O_amide___Gly 0 7 0.0000 - - - - 86 H -2.78684 -2.15960 -1.48133 0.2889 H_amide___Gly 0 7 0.0000 - - - - 87 H -3.19432 -0.09773 -0.50481 0.0689 H_alpha_1_Gly 0 7 0.0000 - - - - 88 H -4.73851 -0.72446 0.03390 0.0689 H_alpha_2_Gly 0 7 0.0000 - - - - 89 N -2.07330 -1.51070 1.81584 -0.4617 N_amide___Thr 0 8 0.0000 - - - - 90 C -1.35558 -1.34388 3.12630 0.0296 C_alpha___Thr 0 8 0.0000 - - - - 91 C -0.61585 -0.02236 3.02225 0.5970 C_amide___Thr 0 8 0.0000 - - - - 92 O 0.28792 0.23161 2.18207 -0.5421 O_amide___Thr 0 8 0.0000 - - - - 93 C -0.33609 -2.53859 3.24209 0.2734 C_beta____Thr 0 8 0.0000 - - - - 94 O -0.98120 -3.78701 3.09896 -0.6540 O_gamma___Thr 0 8 0.0000 - - - - 95 C 0.57065 -2.53429 4.50389 0.0000 C_gamma___Thr 0 8 0.0000 - - - - 96 H -1.80329 -2.22161 1.14860 0.2889 H_amide___Thr 0 8 0.0000 - - - - 97 H -2.11662 -1.31753 3.91250 0.0689 H_alpha___Thr 0 8 0.0000 - - - - 98 H 0.31319 -2.35640 2.42184 0.0000 H_beta____Thr 0 8 0.0000 - - - - 99 H -0.98136 -4.03621 2.17199 0.4000 H_gamma___Thr 0 8 0.0000 - - - - 100 H 1.21802 -3.41202 4.53087 0.0000 H_gamma_1_Thr 0 8 0.0000 - - - - 101 H 0.01168 -2.57722 5.37110 0.0000 H_gamma_2_Thr 0 8 0.0000 - - - - 102 H 1.18818 -1.62040 4.64423 0.0000 H_gamma_3_Thr 0 8 0.0000 - - - - 103 N -1.01946 0.85360 3.95484 -0.4617 N_amide___Trp 0 9 0.0000 - - - - 104 C -0.30554 2.17041 4.03477 0.0296 C_alpha___Trp 0 9 0.0000 - - - - 105 C 1.04038 2.02136 4.82284 0.5970 C_amide___Trp 0 9 0.0000 - - - - 106 O 1.10914 1.34013 5.84157 -0.5421 O_amide___Trp 0 9 0.0000 - - - - 107 C -1.22643 3.32850 4.60446 0.0477 C_beta____Trp 0 9 0.0000 - - - - 108 C -1.78624 2.94283 5.95694 -0.0120 C_gamma___Trp 0 9 0.0000 - - - - 109 C -2.94562 2.28872 6.17934 -0.1921 C_delta_1_Trp 0 9 0.0000 - - - - 110 C -1.33973 3.37373 7.26877 0.1773 C_delta_2_Trp 0 9 0.0000 - - - - 111 N -3.14784 2.17319 7.55211 -0.5450 N_epsilon1Trp 0 9 0.0000 - - - - 112 C -2.25222 2.92025 8.28538 0.2553 C_epsilon2Trp 0 9 0.0000 - - - - 113 C -0.22286 4.11538 7.73140 -0.3143 C_epsilon3Trp 0 9 0.0000 - - - - 114 C -2.11024 3.19833 9.68124 -0.3052 C_zeta__2_Trp 0 9 0.0000 - - - - 115 C -0.04215 4.37851 9.11519 -0.1946 C_zeta__3_Trp 0 9 0.0000 - - - - 116 C -0.91181 3.76716 10.07530 -0.1532 C_eta___2_Trp 0 9 0.0000 - - - - 117 H -1.60601 0.56665 4.70905 0.2889 H_amide___Trp 0 9 0.0000 - - - - 118 H -0.01512 2.48076 3.06869 0.0689 H_alpha___Trp 0 9 0.0000 - - - - 119 H -0.69774 4.25323 4.73414 0.0000 H_beta__1_Trp 0 9 0.0000 - - - - 120 H -2.09878 3.50695 3.92124 0.0000 H_beta__2_Trp 0 9 0.0000 - - - - 121 H -3.61672 1.92886 5.39825 0.2039 H_delta_1_Trp 0 9 0.0000 - - - - 122 H -3.95208 1.66821 7.89423 0.4013 H_epsilon1Trp 0 9 0.0000 - - - - 123 H 0.50489 4.44350 6.95904 0.1705 H_epsilon3Trp 0 9 0.0000 - - - - 124 H -2.84639 2.86417 10.45322 0.1672 H_zeta__2_Trp 0 9 0.0000 - - - - 125 H 0.87130 4.81782 9.42585 0.1604 H_zeta__3_Trp 0 9 0.0000 - - - - 126 H -0.74869 4.02199 11.14311 0.1522 H_eta___2_Trp 0 9 0.0000 - - - - 127 N 2.06901 2.64395 4.27236 -0.4617 N_amide___Gly 0 10 0.0000 - - - - 128 C 3.42889 2.58832 4.78646 -0.0199 C_alpha___Gly 0 10 0.0000 - - - - 129 C 4.18515 1.34447 4.21867 0.5970 C_amide___Gly 0 10 0.0000 - - - - 130 O 5.33604 1.02888 4.59815 -0.5421 O_amide___Gly 0 10 0.0000 - - - - 131 H 1.91187 3.26685 3.52362 0.2889 H_amide___Gly 0 10 0.0000 - - - - 132 H 3.89333 3.48823 4.35403 0.0689 H_alpha_1_Gly 0 10 0.0000 - - - - 133 H 3.36146 2.67406 5.86832 0.0689 H_alpha_2_Gly 0 10 0.0000 - - - - 134 H 6.66631 3.57250 1.91271 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