# MolMeccano format (*.mlm). @Force_field AMBER-i @Temperature 298.15 @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 1.39049 16.60395 -0.83558 -0.4617 N_amide___Gly 0 1 0.0000 - - - - 1 C 0.82932 15.39949 -0.21399 -0.0199 C_alpha___Gly 0 1 0.0000 - - - - 2 C 1.26935 14.07388 -0.85855 0.5970 C_amide___Gly 0 1 0.0000 - - - - 3 O 1.26904 13.93793 -2.08835 -0.5421 O_amide___Gly 0 1 0.0000 - - - - 4 H 1.09703 15.39082 0.84381 0.0689 H_alpha_1_Gly 0 1 0.0000 - - - - 5 H -0.25809 15.44385 -0.27603 0.0689 H_alpha_2_Gly 0 1 0.0000 - - - - 6 N 1.60745 13.08307 -0.02284 -0.4617 N_amide___Tyr 0 2 0.0000 - - - - 7 C 1.95884 11.70300 -0.40435 0.0296 C_alpha___Tyr 0 2 0.0000 - - - - 8 C 0.98959 10.67082 0.22334 0.5970 C_amide___Tyr 0 2 0.0000 - - - - 9 O 0.78740 10.65316 1.44519 -0.5421 O_amide___Tyr 0 2 0.0000 - - - - 10 C 3.42251 11.40892 -0.00377 0.0138 C_beta____Tyr 0 2 0.0000 - - - - 11 C 4.49969 12.24077 -0.69917 0.1476 C_gamma___Tyr 0 2 0.0000 - - - - 12 C 5.44154 12.96001 0.07539 -0.2029 C_delta_1_Tyr 0 2 0.0000 - - - - 13 C 4.59829 12.26252 -2.11359 -0.2029 C_delta_2_Tyr 0 2 0.0000 - - - - 14 C 6.47792 13.68780 -0.54859 -0.2247 C_epsilon1Tyr 0 2 0.0000 - - - - 15 C 5.63404 12.99015 -2.74586 -0.2247 C_epsilon2Tyr 0 2 0.0000 - - - - 16 C 6.58973 13.69425 -1.96173 0.4255 C_zeta____Tyr 0 2 0.0000 - - - - 17 O 7.61878 14.37270 -2.55071 -0.6123 O_eta_____Tyr 0 2 0.0000 - - - - 18 H 1.58615 13.29754 0.96486 0.2889 H_amide___Tyr 0 2 0.0000 - - - - 19 H 1.89285 11.60391 -1.48869 0.0689 H_alpha___Tyr 0 2 0.0000 - - - - 20 H 3.51975 11.52091 1.07744 0.0000 H_beta__1_Tyr 0 2 0.0000 - - - - 21 H 3.63800 10.35889 -0.18940 0.0000 H_beta__2_Tyr 0 2 0.0000 - - - - 22 H 5.37318 12.94366 1.15414 0.1300 H_delta_1_Tyr 0 2 0.0000 - - - - 23 H 3.88761 11.71657 -2.71897 0.1300 H_delta_2_Tyr 0 2 0.0000 - - - - 24 H 7.19997 14.22763 0.04739 0.1300 H_epsilon1Tyr 0 2 0.0000 - - - - 25 H 5.71309 13.00081 -3.82648 0.1300 H_epsilon2Tyr 0 2 0.0000 - - - - 26 H 7.60560 14.29079 -3.51024 0.3800 H_eta_____Tyr 0 2 0.0000 - - - - 27 N 0.39496 9.80737 -0.61135 -0.4617 N_amide___Asp 0 3 0.0000 - - - - 28 C -0.66093 8.83650 -0.27302 0.0512 C_alpha___Asp 0 3 0.0000 - - - - 29 C -0.16375 7.35490 -0.41138 0.5970 C_amide___Asp 0 3 0.0000 - - - - 30 O 0.24467 6.96022 -1.51562 -0.5421 O_amide___Asp 0 3 0.0000 - - - - 31 C -1.88457 9.17056 -1.17420 -0.3426 C_beta____Asp 0 3 0.0000 - - - - 32 C -3.16911 8.39767 -0.85614 1.0538 C_gamma___Asp 0 3 0.0000 - - - - 33 O -3.21944 7.70489 0.18748 -0.8867 O_delta_1_Asp 0 3 -0.5000 - - - - 34 O -4.12583 8.52483 -1.66002 -0.8867 O_delta_2_Asp 0 3 -0.5000 - - - - 35 H 0.63540 9.88554 -1.58834 0.2889 H_amide___Asp 0 3 0.0000 - - - - 36 H -0.97547 9.02085 0.75279 0.0689 H_alpha___Asp 0 3 0.0000 - - - - 37 H -2.11813 10.23177 -1.09765 0.0300 H_beta_1__Asp 0 3 0.0000 - - - - 38 H -1.63165 9.00095 -2.21849 0.0300 H_beta_2__Asp 0 3 0.0000 - - - - 39 N -0.17309 6.54288 0.67619 -0.0881 N_amide___Pro 0 4 0.0000 - - - - 40 C 0.51915 5.24308 0.76949 -0.0346 C_alpha___Pro 0 4 0.0000 - - - - 41 C -0.32153 4.01400 0.34615 0.3337 C_amide___Pro 0 4 0.0000 - - - - 42 O -1.49216 4.11956 -0.02333 -0.4345 O_amide___Pro 0 4 0.0000 - - - - 43 C 0.97473 5.17026 2.23777 -0.0034 C_beta____Pro 0 4 0.0000 - - - - 44 C -0.21918 5.79812 2.95507 0.0131 C_gamma___Pro 0 4 0.0000 - - - - 45 C -0.57668 6.95431 2.01789 -0.0119 C_delta___Pro 0 4 0.0000 - - - - 46 H 1.40838 5.26229 0.14003 0.0600 H_alpha___Pro 0 4 0.0000 - - - - 47 H 1.20645 4.16919 2.59049 0.0193 H_beta__1_Pro 0 4 0.0000 - - - - 48 H 1.86486 5.77836 2.38955 0.0193 H_beta__2_Pro 0 4 0.0000 - - - - 49 H -1.04486 5.08962 3.01626 0.0196 H_gamma_1_Pro 0 4 0.0000 - - - - 50 H 0.00306 6.12968 3.96669 0.0196 H_gamma_2_Pro 0 4 0.0000 - - - - 51 H -1.64576 7.15841 2.06815 0.0440 H_delta_1_Pro 0 4 0.0000 - - - - 52 H -0.00600 7.83955 2.30695 0.0440 H_delta_2_Pro 0 4 0.0000 - - - - 53 N 0.30224 2.82654 0.41210 -0.4617 N_amide___Glu 0 5 0.0000 - - - - 54 C -0.24169 1.49223 0.06542 0.0296 C_alpha___Glu 0 5 0.0000 - - - - 55 C 0.10991 0.41005 1.12491 0.5970 C_amide___Glu 0 5 0.0000 - - - - 56 O 1.17905 0.44820 1.74878 -0.5421 O_amide___Glu 0 5 0.0000 - - - - 57 C 0.31404 1.03762 -1.30603 0.0194 C_beta____Glu 0 5 0.0000 - - - - 58 C -0.20684 1.75168 -2.57067 -0.2583 C_gamma___Glu 0 5 0.0000 - - - - 59 C -1.63698 1.35410 -2.94681 1.0317 C_delta___Glu 0 5 0.0000 - - - - 60 O -1.88058 0.13378 -3.13778 -0.8867 O_epsilon1Glu 0 5 -0.5000 - - - - 61 O -2.49160 2.26478 -3.08357 -0.8867 O_epsilon2Glu 0 5 -0.5000 - - - - 62 H 1.24790 2.82392 0.77518 0.2889 H_amide___Glu 0 5 0.0000 - - - - 63 H -1.32964 1.55424 -0.00787 0.0689 H_alpha___Glu 0 5 0.0000 - - - - 64 H 1.39928 1.13094 -1.29071 0.0000 H_beta__1_Glu 0 5 0.0000 - - - - 65 H 0.14034 -0.03139 -1.43031 0.0000 H_beta__2_Glu 0 5 0.0000 - - - - 66 H -0.12556 2.83094 -2.45676 0.0000 H_gamma_1_Glu 0 5 0.0000 - - - - 67 H 0.44701 1.50909 -3.40736 0.0000 H_gamma_2_Glu 0 5 0.0000 - - - - 68 N -0.77439 -0.57790 1.32048 -0.4617 N_amide___Thr 0 6 0.0000 - - - - 69 C -0.58919 -1.79034 2.15706 0.0296 C_alpha___Thr 0 6 0.0000 - - - - 70 C -1.41614 -2.98779 1.63606 0.5970 C_amide___Thr 0 6 0.0000 - - - - 71 O -2.52828 -2.81494 1.12079 -0.5421 O_amide___Thr 0 6 0.0000 - - - - 72 C -0.93991 -1.49027 3.64249 0.2734 C_beta____Thr 0 6 0.0000 - - - - 73 O 0.09144 -0.71690 4.25082 -0.6540 O_gamma___Thr 0 6 0.0000 - - - - 74 C -1.16170 -2.71533 4.55174 0.0000 C_gamma___Thr 0 6 0.0000 - - - - 75 H -1.63157 -0.53543 0.78726 0.2889 H_amide___Thr 0 6 0.0000 - - - - 76 H 0.46304 -2.08017 2.11068 0.0689 H_alpha___Thr 0 6 0.0000 - - - - 77 H -1.86165 -0.90604 3.66978 0.0000 H_beta____Thr 0 6 0.0000 - - - - 78 H 0.35298 -0.02093 3.63165 0.4000 H_gamma___Thr 0 6 0.0000 - - - - 79 H -2.03589 -3.28430 4.24288 0.0000 H_gamma_1_Thr 0 6 0.0000 - - - - 80 H -1.33381 -2.42619 5.58624 0.0000 H_gamma_2_Thr 0 6 0.0000 - - - - 81 H -0.30980 -3.39426 4.54489 0.0000 H_gamma_3_Thr 0 6 0.0000 - - - - 82 N -0.90607 -4.21783 1.79493 -0.4617 N_amide___Gly 0 7 0.0000 - - - - 83 C -1.61936 -5.46324 1.46374 -0.0199 C_alpha___Gly 0 7 0.0000 - - - - 84 C -0.85032 -6.76749 1.74802 0.5970 C_amide___Gly 0 7 0.0000 - - - - 85 O 0.36399 -6.84758 1.54336 -0.5421 O_amide___Gly 0 7 0.0000 - - - - 86 H 0.01382 -4.30316 2.20358 0.2889 H_amide___Gly 0 7 0.0000 - - - - 87 H -2.54614 -5.48374 2.03873 0.0689 H_alpha_1_Gly 0 7 0.0000 - - - - 88 H -1.88996 -5.45605 0.40795 0.0689 H_alpha_2_Gly 0 7 0.0000 - - - - 89 N -1.57427 -7.79094 2.21486 -0.4617 N_amide___Thr 0 8 0.0000 - - - - 90 C -1.10315 -9.17733 2.45521 0.0296 C_alpha___Thr 0 8 0.0000 - - - - 91 C -2.10842 -10.22687 1.92565 0.5970 C_amide___Thr 0 8 0.0000 - - - - 92 O -3.31661 -10.12611 2.17385 -0.5421 O_amide___Thr 0 8 0.0000 - - - - 93 C -0.86261 -9.43009 3.96843 0.2734 C_beta____Thr 0 8 0.0000 - - - - 94 O 0.00047 -8.44714 4.53670 -0.6540 O_gamma___Thr 0 8 0.0000 - - - - 95 C -0.25301 -10.81218 4.26278 0.0000 C_gamma___Thr 0 8 0.0000 - - - - 96 H -2.55971 -7.62001 2.35395 0.2889 H_amide___Thr 0 8 0.0000 - - - - 97 H -0.15338 -9.32218 1.93689 0.0689 H_alpha___Thr 0 8 0.0000 - - - - 98 H -1.82210 -9.37049 4.48630 0.0000 H_beta____Thr 0 8 0.0000 - - - - 99 H -0.38058 -7.58141 4.33847 0.4000 H_gamma___Thr 0 8 0.0000 - - - - 100 H -0.90321 -11.61196 3.92165 0.0000 H_gamma_1_Thr 0 8 0.0000 - - - - 101 H -0.10066 -10.96836 5.32866 0.0000 H_gamma_2_Thr 0 8 0.0000 - - - - 102 H 0.70903 -10.94360 3.76969 0.0000 H_gamma_3_Thr 0 8 0.0000 - - - - 103 N -1.60938 -11.25807 1.23340 -0.4617 N_amide___Trp 0 9 0.0000 - - - - 104 C -2.35164 -12.45770 0.79064 0.0296 C_alpha___Trp 0 9 0.0000 - - - - 105 C -1.67856 -13.77209 1.25527 0.5970 C_amide___Trp 0 9 0.0000 - - - - 106 O -0.47494 -13.81479 1.54817 -0.5421 O_amide___Trp 0 9 0.0000 - - - - 107 C -2.53390 -12.44242 -0.74549 0.0477 C_beta____Trp 0 9 0.0000 - - - - 108 C -3.53862 -13.41563 -1.30292 -0.0120 C_gamma___Trp 0 9 0.0000 - - - - 109 C -4.88188 -13.23239 -1.32751 -0.1921 C_delta_1_Trp 0 9 0.0000 - - - - 110 C -3.30462 -14.72557 -1.92075 0.1773 C_delta_2_Trp 0 9 0.0000 - - - - 111 N -5.49477 -14.32288 -1.91953 -0.5450 N_epsilon1Trp 0 9 0.0000 - - - - 112 C -4.57575 -15.27457 -2.29729 0.2553 C_epsilon2Trp 0 9 0.0000 - - - - 113 C -2.15401 -15.50626 -2.20207 -0.3143 C_epsilon3Trp 0 9 0.0000 - - - - 114 C -4.69727 -16.52576 -2.92678 -0.3052 C_zeta__2_Trp 0 9 0.0000 - - - - 115 C -2.26425 -16.76643 -2.83505 -0.1946 C_zeta__3_Trp 0 9 0.0000 - - - - 116 C -3.53113 -17.27482 -3.19416 -0.1532 C_eta___2_Trp 0 9 0.0000 - - - - 117 H -0.61094 -11.26998 1.08743 0.2889 H_amide___Trp 0 9 0.0000 - - - - 118 H -3.34601 -12.43319 1.24041 0.0689 H_alpha___Trp 0 9 0.0000 - - - - 119 H -2.82567 -11.44539 -1.06613 0.0000 H_beta__1_Trp 0 9 0.0000 - - - - 120 H -1.57136 -12.61668 -1.22512 0.0000 H_beta__2_Trp 0 9 0.0000 - - - - 121 H -5.39136 -12.35198 -0.94436 0.2039 H_delta_1_Trp 0 9 0.0000 - - - - 122 H -6.50277 -14.40174 -2.06384 0.4013 H_epsilon1Trp 0 9 0.0000 - - - - 123 H -1.17877 -15.12793 -1.92573 0.1705 H_epsilon3Trp 0 9 0.0000 - - - - 124 H -5.67042 -16.90492 -3.20320 0.1672 H_zeta__2_Trp 0 9 0.0000 - - - - 125 H -1.37202 -17.34897 -3.04685 0.1604 H_zeta__3_Trp 0 9 0.0000 - - - - 126 H -3.60543 -18.23766 -3.68546 0.1522 H_eta___2_Trp 0 9 0.0000 - - - - 127 N -2.45717 -14.85805 1.31111 -0.4617 N_amide___Gly 0 10 0.0000 - - - - 128 C -2.02674 -16.20407 1.71933 -0.0199 C_alpha___Gly 0 10 0.0000 - - - - 129 C -3.00673 -17.33266 1.36440 0.5970 C_amide___Gly 0 10 0.0000 - - - - 130 O -4.21069 -17.11148 1.15307 -0.5421 O_amide___Gly 0 10 0.0000 - - - - 131 H -3.41970 -14.74975 1.01945 0.2889 H_amide___Gly 0 10 0.0000 - - - - 132 H -1.07574 -16.43635 1.23961 0.0689 H_alpha_1_Gly 0 10 0.0000 - - - - 133 H -1.86480 -16.22119 2.79703 0.0689 H_alpha_2_Gly 0 10 0.0000 - - - - 134 H 2.38007 16.79712 -0.70426 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