# MolMeccano format (*.mlm). @Model E:/Abalone/4/Trp-Cage AMBER94 H1.2 0.007 3 350K 2+ns.mlm @Force_field AMBER94 @Table Atoms 313 str str double double double double str str str str double double double str ID Element X Y Z Q Type Mol Res Flag R* Epsilon Mass Comment 0 C -5.60182 -9.25707 31.92547 -0.3662 CH3_Ac 0 1 - - - - 1 C -5.54551 -9.99117 30.67397 0.5972 CO__Ac 0 1 - - - - 2 O -4.88707 -9.63863 29.74416 -0.5679 O___Ac 0 1 - - - - 3 H -5.06845 -9.79175 32.72660 0.1123 H3C_Ac_1 0 1 - - - - 4 H -5.01301 -8.37931 31.82858 0.1123 H3C_Ac_2 0 1 - - - - 5 H -6.50407 -8.83845 32.25878 0.1123 H3C_Ac_3 0 1 - - - - 6 N -6.35527 -11.09361 30.66521 -0.4157 N_amide___Asn 0 2 - - - - N N 7 C -6.51029 -11.95187 29.49719 0.0143 C_alpha___Asn 0 2 - - - - CT CA 8 C -7.74159 -11.43475 28.68566 0.5973 C_amide___Asn 0 2 - - - - C C 9 O -8.59832 -10.63797 29.23579 -0.5679 O_amide___Asn 0 2 - - - - O O 10 H -6.86125 -11.23849 31.51811 0.2719 H_amide___Asn 0 2 - - - - H H 11 H -5.63314 -11.89904 28.85251 0.1048 H_alpha___Asn 0 2 - - - - H1 HA 12 C -6.45426 -13.40957 29.94139 -0.2041 C_beta____Asn 0 2 - - - - CT CB 13 C -6.42541 -14.37138 28.86845 0.7130 C_gamma___Asn 0 2 - - - - C CG 14 O -7.37203 -14.94226 28.32282 -0.5931 O_delta_1_Asn 0 2 - - - - O OD1 15 N -5.26658 -14.61201 28.34754 -0.9191 N_delta_2_Asn 0 2 - - - - N ND2 16 H -5.56610 -13.57445 30.57639 0.0797 H_beta_1__Asn 0 2 - - - - HC 1HB 17 H -7.23780 -13.63695 30.67734 0.0797 H_beta_2__Asn 0 2 - - - - HC 2HB 18 H -4.39838 -14.09163 28.68034 0.4196 H_delta21_Asn 0 2 - - - - H 1HD2 19 H -5.30947 -14.95678 27.48904 0.4196 H_delta22_Asn 0 2 - - - - H 2HD2 20 N -7.75813 -11.75328 27.37958 -0.4157 N_amide___Leu 0 3 - - - - N N 21 C -8.89502 -11.52222 26.42235 -0.0518 C_alpha___Leu 0 3 - - - - CT CA 22 C -10.21891 -12.07667 26.83563 0.5973 C_amide___Leu 0 3 - - - - C C 23 O -11.27949 -11.58883 26.42580 -0.5679 O_amide___Leu 0 3 - - - - O O 24 H -6.88078 -12.09966 27.01923 0.2719 H_amide___Leu 0 3 - - - - H H 25 H -9.02048 -10.48217 26.45914 0.0922 H_alpha___Leu 0 3 - - - - H1 HA 26 C -8.48566 -11.93681 24.98525 -0.1102 C_beta____Leu 0 3 - - - - CT CB 27 C -7.18568 -11.33515 24.34804 0.3531 C_gamma___Leu 0 3 - - - - CT CG 28 C -7.07278 -11.95377 22.95516 -0.4121 C_delta_1_Leu 0 3 - - - - CT CD1 29 C -7.12187 -9.80583 24.45566 -0.4121 C_delta_2_Leu 0 3 - - - - CT CD2 30 H -8.34685 -13.00303 25.11591 0.0457 H_beta__1_Leu 0 3 - - - - HC 1HB 31 H -9.36829 -11.74816 24.28644 0.0457 H_beta__2_Leu 0 3 - - - - HC 2HB 32 H -6.32895 -11.72313 24.90064 -0.0361 H_gamma___Leu 0 3 - - - - HC HG 33 H -6.39882 -11.37333 22.38539 0.1000 H_delta11_Leu 0 3 - - - - HC 1HD1 34 H -6.59995 -12.93716 23.07332 0.1000 H_delta12_Leu 0 3 - - - - HC 2HD1 35 H -8.00938 -12.02836 22.38472 0.1000 H_delta13_Leu 0 3 - - - - HC 3HD1 36 H -7.20868 -9.43880 25.48178 0.1000 H_delta21_Leu 0 3 - - - - HC 1HD2 37 H -6.15213 -9.41518 24.14172 0.1000 H_delta22_Leu 0 3 - - - - HC 2HD2 38 H -7.97807 -9.36477 23.78266 0.1000 H_delta23_Leu 0 3 - - - - HC 3HD2 39 N -10.14827 -13.13275 27.57356 -0.4157 N_amide___Tyr 0 4 - - - - N N 40 C -11.29854 -13.80362 28.22329 -0.0014 C_alpha___Tyr 0 4 - - - - CT CA 41 C -11.76266 -12.89181 29.44799 0.5973 C_amide___Tyr 0 4 - - - - C C 42 O -12.94632 -12.67799 29.48717 -0.5679 O_amide___Tyr 0 4 - - - - O O 43 H -9.26618 -13.55859 27.72280 0.2719 H_amide___Tyr 0 4 - - - - H H 44 H -12.14901 -13.98368 27.58772 0.0876 H_alpha___Tyr 0 4 - - - - H1 HA 45 C -10.74841 -15.14378 28.62843 -0.0152 C_beta____Tyr 0 4 - - - - CT CB 46 C -11.86291 -16.03442 29.09004 -0.0011 C_gamma___Tyr 0 4 - - - - CA CG 47 C -12.66725 -16.84502 28.31245 -0.1906 C_delta_1_Tyr 0 4 - - - - CA CD1 48 C -12.12977 -16.02461 30.49745 -0.1906 C_delta_2_Tyr 0 4 - - - - CA CD2 49 C -13.63753 -17.63567 28.86702 -0.2341 C_epsilon1Tyr 0 4 - - - - CA CE1 50 C -13.15851 -16.85000 31.07547 -0.2341 C_epsilon2Tyr 0 4 - - - - CA CE2 51 C -13.88726 -17.70560 30.25024 0.3226 C_zeta____Tyr 0 4 - - - - C CZ 52 O -14.81552 -18.49856 30.77121 -0.5579 O_eta_____Tyr 0 4 - - - - OH OH 53 H -10.28427 -15.71628 27.77371 0.0295 H_beta__1_Tyr 0 4 - - - - HC 1HB 54 H -9.98399 -15.09531 29.38569 0.0295 H_beta__2_Tyr 0 4 - - - - HC 2HB 55 H -12.58877 -16.73654 27.23059 0.1699 H_delta_1_Tyr 0 4 - - - - HA HD1 56 H -11.50750 -15.45348 31.14711 0.1699 H_delta_2_Tyr 0 4 - - - - HA HD2 57 H -14.28479 -18.15283 28.25892 0.1656 H_epsilon1Tyr 0 4 - - - - HA HE1 58 H -13.26541 -17.07574 32.09823 0.1656 H_epsilon2Tyr 0 4 - - - - HA HE2 59 H -15.14287 -19.06840 30.09885 0.3992 H_eta_____Tyr 0 4 - - - - HO HH 60 N -10.93704 -12.50688 30.40378 -0.4157 N_amide___Ile 0 5 - - - - N N 61 C -11.38171 -11.85034 31.58454 -0.0597 C_alpha___Ile 0 5 - - - - CT CA 62 C -11.83247 -10.40361 31.39890 0.5973 C_amide___Ile 0 5 - - - - C C 63 O -12.59969 -9.92127 32.20220 -0.5679 O_amide___Ile 0 5 - - - - O O 64 H -9.98085 -12.72896 30.30985 0.2719 H_amide___Ile 0 5 - - - - H H 65 H -12.27527 -12.41749 31.92261 0.0869 H_alpha___Ile 0 5 - - - - H1 HA 66 C -10.47452 -11.98649 32.78186 0.1303 C_beta____Ile 0 5 - - - - CT CB 67 C -9.08290 -11.29960 32.79820 -0.0430 C_gamma_1_Ile 0 5 - - - - CT CG1 68 C -10.41206 -13.47054 33.27968 -0.3204 C_gamma_2_Ile 0 5 - - - - CT CG2 69 C -8.52309 -10.85581 34.15666 -0.0660 C_delta_1_Ile 0 5 - - - - CT CD1 70 H -11.07747 -11.53687 33.51647 0.0187 H_beta____Ile 0 5 - - - - HC HB 71 H -8.32928 -11.87017 32.32421 0.0236 H_gamma11_Ile 0 5 - - - - HC 1HG1 72 H -9.20296 -10.44422 32.13400 0.0236 H_gamma12_Ile 0 5 - - - - HC 2HG1 73 H -10.09165 -14.13021 32.48691 0.0882 H_gamma21_Ile 0 5 - - - - HC 1HG2 74 H -9.74971 -13.42830 34.15593 0.0882 H_gamma22_Ile 0 5 - - - - HC 2HG2 75 H -11.33090 -13.83209 33.56448 0.0882 H_gamma23_Ile 0 5 - - - - HC 3HG2 76 H -7.72468 -10.18352 33.91581 0.0186 H_delta11_Ile 0 5 - - - - HC 1HD1 77 H -9.27480 -10.34643 34.72235 0.0186 H_delta12_Ile 0 5 - - - - HC 2HD1 78 H -8.13106 -11.82789 34.57901 0.0186 H_delta13_Ile 0 5 - - - - HC 3HD1 79 N -11.43640 -9.67522 30.35586 -0.4157 N_amide___Gln 0 6 - - - - N N 80 C -11.98357 -8.34593 30.07260 -0.0031 C_alpha___Gln 0 6 - - - - CT CA 81 C -13.36614 -8.61349 29.40919 0.5973 C_amide___Gln 0 6 - - - - C C 82 O -14.21632 -7.72076 29.32797 -0.5679 O_amide___Gln 0 6 - - - - O O 83 H -10.98201 -10.17010 29.56891 0.2719 H_amide___Gln 0 6 - - - - H H 84 H -12.18482 -7.75899 30.96897 0.0850 H_alpha___Gln 0 6 - - - - H1 HA 85 C -11.01405 -7.61107 29.14328 -0.0036 C_beta____Gln 0 6 - - - - CT CB 86 C -9.87347 -6.97997 29.80330 -0.0645 C_gamma___Gln 0 6 - - - - CT CG 87 C -8.83005 -6.44242 28.87355 0.6951 C_delta___Gln 0 6 - - - - C CD 88 O -8.13323 -5.53379 29.22636 -0.6086 O_epsilon1Gln 0 6 - - - - O OE1 89 N -8.57517 -7.09296 27.79181 -0.9407 N_epsilon2Gln 0 6 - - - - N NE2 90 H -10.62497 -8.41339 28.51588 0.0171 H_beta_1__Gln 0 6 - - - - HC HB1 91 H -11.60389 -6.87064 28.51509 0.0171 H_beta_2__Gln 0 6 - - - - HC HB2 92 H -10.21371 -6.22743 30.56428 0.0352 H_gamma_1_Gln 0 6 - - - - HC HG1 93 H -9.42878 -7.69879 30.53249 0.0352 H_gamma_2_Gln 0 6 - - - - HC HG2 94 H -8.95576 -8.00434 27.52859 0.4251 H_epsilon1Gln 0 6 - - - - H 1HE2 95 H -7.66641 -6.78030 27.48312 0.4251 H_epsilon2Gln 0 6 - - - - H 2HE2 96 N -13.62262 -9.80043 28.76901 -0.4157 N_amide___Trp 0 7 - - - - N N 97 C -14.87874 -10.16237 28.07569 -0.0275 C_alpha___Trp 0 7 - - - - CT CA 98 C -15.99242 -10.52982 29.12677 0.5973 C_amide___Trp 0 7 - - - - C C 99 O -17.11828 -10.08291 29.12025 -0.5679 O_amide___Trp 0 7 - - - - O O 100 H -12.85933 -10.50660 28.75793 0.2719 H_amide___Trp 0 7 - - - - H H 101 H -15.15224 -9.28082 27.49625 0.1123 H_alpha___Trp 0 7 - - - - H1 HA 102 C -14.69855 -11.27248 27.03176 -0.0050 C_beta____Trp 0 7 - - - - CT CB 103 C -15.84304 -12.11909 26.57151 -0.1415 C_gamma___Trp 0 7 - - - - C* CG 104 C -16.39024 -11.91570 25.32262 -0.1638 C_delta_1_Trp 0 7 - - - - CW CD1 105 C -16.27100 -13.40492 27.07327 0.1243 C_delta_2_Trp 0 7 - - - - CB CD2 106 N -17.20900 -12.98176 24.99655 -0.3418 N_epsilon1Trp 0 7 - - - - NA NE1 107 C -17.20595 -13.88912 26.08253 0.1380 C_epsilon2Trp 0 7 - - - - CN CE2 108 C -15.95819 -14.22207 28.18528 -0.2387 C_epsilon3Trp 0 7 - - - - CA CE3 109 C -17.77489 -15.19997 26.21582 -0.2601 C_zeta__2_Trp 0 7 - - - - CA CZ2 110 C -16.57381 -15.46691 28.27509 -0.1972 C_zeta__3_Trp 0 7 - - - - CA CZ3 111 C -17.43564 -15.98832 27.31905 -0.1134 C_eta___2_Trp 0 7 - - - - CA CH2 112 H -14.40757 -10.81788 26.10772 0.0339 H_beta__1_Trp 0 7 - - - - HC 1HB 113 H -13.88349 -11.90282 27.31425 0.0339 H_beta__2_Trp 0 7 - - - - HC 2HB 114 H -16.24403 -11.10358 24.51005 0.2062 H_delta_1_Trp 0 7 - - - - H4 HD1 115 H -17.56785 -13.21303 24.06907 0.3412 H_epsilon1Trp 0 7 - - - - H HE1 116 H -15.22202 -13.88604 28.87810 0.1700 H_epsilon3Trp 0 7 - - - - HA HE3 117 H -18.39948 -15.52549 25.44888 0.1572 H_zeta__2_Trp 0 7 - - - - HA HZ2 118 H -16.24254 -16.00920 29.15278 0.1447 H_zeta__3_Trp 0 7 - - - - HA HZ3 119 H -17.89845 -16.96047 27.36656 0.1417 H_eta___2_Trp 0 7 - - - - HA HH2 120 N -15.49554 -11.37879 30.10465 -0.4157 N_amide___Leu 0 8 - - - - N N 121 C -16.32585 -11.86090 31.25900 -0.0518 C_alpha___Leu 0 8 - - - - CT CA 122 C -16.96689 -10.75606 32.20747 0.5973 C_amide___Leu 0 8 - - - - C C 123 O -18.13872 -10.80986 32.64550 -0.5679 O_amide___Leu 0 8 - - - - O O 124 H -14.49826 -11.21706 30.17556 0.2719 H_amide___Leu 0 8 - - - - H H 125 H -17.13062 -12.41840 30.73237 0.0922 H_alpha___Leu 0 8 - - - - H1 HA 126 C -15.56170 -12.79533 32.19399 -0.1102 C_beta____Leu 0 8 - - - - CT CB 127 C -16.28099 -13.50308 33.31057 0.3531 C_gamma___Leu 0 8 - - - - CT CG 128 C -17.26786 -14.51024 32.62872 -0.4121 C_delta_1_Leu 0 8 - - - - CT CD1 129 C -15.32425 -14.29229 34.17588 -0.4121 C_delta_2_Leu 0 8 - - - - CT CD2 130 H -15.03031 -13.46374 31.54926 0.0457 H_beta__1_Leu 0 8 - - - - HC 1HB 131 H -14.76242 -12.20293 32.63214 0.0457 H_beta__2_Leu 0 8 - - - - HC 2HB 132 H -16.78526 -12.72482 33.89396 -0.0361 H_gamma___Leu 0 8 - - - - HC HG 133 H -18.06458 -13.94574 32.05894 0.1000 H_delta11_Leu 0 8 - - - - HC 1HD1 134 H -16.80551 -15.00454 31.74507 0.1000 H_delta12_Leu 0 8 - - - - HC 2HD1 135 H -17.79909 -15.09705 33.36414 0.1000 H_delta13_Leu 0 8 - - - - HC 3HD1 136 H -14.76332 -13.56922 34.68114 0.1000 H_delta21_Leu 0 8 - - - - HC 1HD2 137 H -15.92546 -14.82232 34.94804 0.1000 H_delta22_Leu 0 8 - - - - HC 2HD2 138 H -14.73899 -14.98117 33.51343 0.1000 H_delta23_Leu 0 8 - - - - HC 3HD2 139 N -16.29976 -9.58622 32.30879 -0.3479 N_amide___Lys 0 9 - - - - N N 140 C -16.66826 -8.32969 33.08643 -0.2400 C_alpha___Lys 0 9 - - - - CT CA 141 C -17.27630 -7.23595 32.12889 0.7341 C_amide___Lys 0 9 - - - - C C 142 O -17.84867 -6.31044 32.70316 -0.5894 O_amide___Lys 0 9 - - - - O O 143 H -15.31455 -9.64700 31.89629 0.2747 H_amide___Lys 0 9 - - - - H H 144 H -17.37832 -8.58764 33.90200 0.1426 H_alpha___Lys 0 9 - - - - H1 HA 145 C -15.30161 -7.75330 33.59334 -0.0094 C_beta____Lys 0 9 - - - - CT CB 146 C -14.56612 -8.60645 34.61858 0.0187 C_gamma___Lys 0 9 - - - - CT CG 147 C -13.36495 -7.82502 35.14693 -0.0479 C_delta___Lys 0 9 - - - - CT CD 148 C -12.31690 -8.78826 35.71944 -0.0143 C_epsilon_Lys 0 9 - - - - CT CE 149 N -12.67694 -9.51152 36.97211 -0.3854 N_zeta____Lys 0 9 - - - - N3 NZ 150 H -14.68551 -7.66574 32.65605 0.0362 H_beta__1_Lys 0 9 - - - - HC 1HB 151 H -15.39708 -6.70193 33.98488 0.0362 H_beta__2_Lys 0 9 - - - - HC 2HB 152 H -15.35759 -8.75267 35.41758 0.0103 H_gamma_1_Lys 0 9 - - - - HC 1HG 153 H -14.37233 -9.58221 34.11315 0.0103 H_gamma_2_Lys 0 9 - - - - HC 2HG 154 H -12.91898 -7.28643 34.33653 0.0621 H_delta_1_Lys 0 9 - - - - HC 1HD 155 H -13.75941 -7.14921 35.90570 0.0621 H_delta_2_Lys 0 9 - - - - HC 2HD 156 H -11.63261 -9.35404 35.06668 0.1135 H_epsilon1Lys 0 9 - - - - HP 1HE 157 H -11.56445 -8.21596 36.13612 0.1135 H_epsilon2Lys 0 9 - - - - HP 2HE 158 H -13.52311 -10.03820 36.86964 0.3400 H_zeta__1_Lys 0 9 - - - - H 1HZ 159 H -11.89208 -10.03719 37.31996 0.3400 H_zeta__2_Lys 0 9 - - - - H 2HZ 160 H -12.91548 -8.86499 37.63002 0.3400 H_zeta__3_Lys 0 9 - - - - H 3HZ 161 N -17.21995 -7.34102 30.82423 -0.5163 N_amide___Asp 0 10 - - - - N N 162 C -17.90068 -6.54854 29.79989 0.0381 C_alpha___Asp 0 10 - - - - CT CA 163 C -19.35303 -6.95025 29.53416 0.5366 C_amide___Asp 0 10 - - - - C C 164 O -20.28947 -6.17857 29.73374 -0.5819 O_amide___Asp 0 10 - - - - O O 165 H -16.68385 -8.16090 30.68419 0.2936 H_amide___Asp 0 10 - - - - H H 166 H -17.82828 -5.56373 30.13014 0.0880 H_alpha___Asp 0 10 - - - - H1 HA 167 C -17.01392 -6.50797 28.60452 -0.0303 C_beta____Asp 0 10 - - - - CT CB 168 C -17.51516 -5.63773 27.43383 0.7994 C_gamma___Asp 0 10 - - - - C CG 169 O -17.94694 -6.22577 26.41908 -0.8014 O_delta_1_Asp 0 10 - - - - O2 OD1 170 O -17.24961 -4.41535 27.34097 -0.8014 O_delta_2_Asp 0 10 - - - - O2 OD2 171 H -16.09192 -5.97497 28.89354 -0.0122 H_beta_1__Asp 0 10 - - - - HC 1HB 172 H -16.76195 -7.49493 28.29206 -0.0122 H_beta_2__Asp 0 10 - - - - HC 2HB 173 N -19.62229 -8.16171 29.04499 -0.4157 N_amide___Gly 0 11 - - - - N N 174 C -20.97866 -8.57239 28.68999 -0.0252 C_alpha___Gly 0 11 - - - - CT CA 175 C -21.21740 -10.05703 28.75084 0.5973 C_amide___Gly 0 11 - - - - C C 176 O -22.38306 -10.41088 28.91041 -0.5679 O_amide___Gly 0 11 - - - - O O 177 H -18.74538 -8.49015 28.64623 0.2719 H_amide___Gly 0 11 - - - - H H 178 H -21.65826 -8.13828 29.34318 0.0698 H_alpha_1_Gly 0 11 - - - - H1 1HA 179 H -21.20265 -8.28665 27.66705 0.0698 H_alpha_2_Gly 0 11 - - - - H1 2HA 180 N -20.17399 -10.87078 28.86778 -0.4157 N_amide___Gly 0 12 - - - - N N 181 C -20.28121 -12.24789 29.34312 -0.0252 C_alpha___Gly 0 12 - - - - CT CA 182 C -20.92936 -13.24678 28.30745 0.5973 C_amide___Gly 0 12 - - - - C C 183 O -21.30794 -12.96157 27.21066 -0.5679 O_amide___Gly 0 12 - - - - O O 184 H -19.20477 -10.56207 28.63948 0.2719 H_amide___Gly 0 12 - - - - H H 185 H -19.30683 -12.60874 29.54085 0.0698 H_alpha_1_Gly 0 12 - - - - H1 1HA 186 H -20.86497 -12.20092 30.26559 0.0698 H_alpha_2_Gly 0 12 - - - - H1 2HA 187 N -20.89285 -14.54207 28.75406 -0.2548 N_amide___Pro 0 13 - - - - N N 188 C -21.25875 -15.75152 27.91805 -0.0266 C_alpha___Pro 0 13 - - - - CT CA 189 C -22.64529 -15.79016 27.29812 0.5896 C_amide___Pro 0 13 - - - - C C 190 O -22.84573 -16.45696 26.24491 -0.5748 O_amide___Pro 0 13 - - - - O O 191 H -20.56877 -15.87635 27.07926 0.0641 H_alpha___Pro 0 13 - - - - H1 HA 192 C -20.92635 -17.01070 28.83257 -0.0070 C_beta____Pro 0 13 - - - - CT CB 193 C -20.65859 -16.45505 30.18163 0.0189 C_gamma___Pro 0 13 - - - - CT CG 194 C -20.18388 -14.98850 29.98899 0.0192 C_delta___Pro 0 13 - - - - CT CD 195 H -21.74285 -17.73358 28.84724 0.0253 H_beta__1_Pro 0 13 - - - - HC 1HB 196 H -20.10127 -17.50963 28.42604 0.0253 H_beta__2_Pro 0 13 - - - - HC 2HB 197 H -21.51243 -16.53999 30.88992 0.0213 H_gamma_1_Pro 0 13 - - - - HC 1HG 198 H -19.89948 -17.05423 30.73972 0.0213 H_gamma_2_Pro 0 13 - - - - HC 2HG 199 H -20.48301 -14.38189 30.93829 0.0391 H_delta_1_Pro 0 13 - - - - H1 1HD 200 H -19.13050 -14.95782 29.84918 0.0391 H_delta_2_Pro 0 13 - - - - H1 2HD 201 N -23.53218 -14.96360 27.93510 -0.4157 N_amide___Ser 0 14 - - - - N N 202 C -24.78314 -14.60766 27.41113 -0.0249 C_alpha___Ser 0 14 - - - - CT CA 203 C -24.73688 -13.84790 26.11238 0.5973 C_amide___Ser 0 14 - - - - C C 204 O -25.74514 -13.58908 25.44167 -0.5679 O_amide___Ser 0 14 - - - - O O 205 H -23.03709 -14.39568 28.61854 0.2719 H_amide___Ser 0 14 - - - - H H 206 H -25.32162 -15.57757 27.20469 0.0843 H_alpha___Ser 0 14 - - - - H1 HA 207 C -25.65749 -13.90787 28.39573 0.2117 C_beta____Ser 0 14 - - - - CT CB 208 O -25.70926 -14.56126 29.65216 -0.6546 O_H_______Ser 0 14 - - - - OH OG 209 H -25.28704 -12.90957 28.65522 0.0352 H_beta__1_Ser 0 14 - - - - H1 1HB 210 H -26.60731 -13.79077 27.93146 0.0352 H_beta__2_Ser 0 14 - - - - H1 2HB 211 H -24.86958 -15.05637 29.67819 0.4275 H_O_______Ser 0 14 - - - - HO HG 212 N -23.62697 -13.37262 25.68957 -0.4157 N_amide___Ser 0 15 - - - - N N 213 C -23.46978 -12.57496 24.46276 -0.0249 C_alpha___Ser 0 15 - - - - CT CA 214 C -23.60302 -13.48760 23.16985 0.5973 C_amide___Ser 0 15 - - - - C C 215 O -24.34709 -13.02874 22.26007 -0.5679 O_amide___Ser 0 15 - - - - O O 216 H -22.82250 -13.43828 26.28389 0.2719 H_amide___Ser 0 15 - - - - H H 217 H -24.25592 -11.79099 24.44372 0.0843 H_alpha___Ser 0 15 - - - - H1 HA 218 C -22.15138 -11.81333 24.41265 0.2117 C_beta____Ser 0 15 - - - - CT CB 219 O -21.93798 -10.90053 25.48867 -0.6546 O_H_______Ser 0 15 - - - - OH OG 220 H -21.31823 -12.48550 24.45900 0.0352 H_beta__1_Ser 0 15 - - - - H1 1HB 221 H -22.13062 -11.30878 23.46853 0.0352 H_beta__2_Ser 0 15 - - - - H1 2HB 222 H -21.75370 -11.53678 26.18262 0.4275 H_O_______Ser 0 15 - - - - HO HG 223 N -23.07028 -14.71855 23.15198 -0.4157 N_amide___Gly 0 16 - - - - N N 224 C -23.14942 -15.76671 22.12504 -0.0252 C_alpha___Gly 0 16 - - - - CT CA 225 C -21.94428 -15.80879 21.16460 0.5973 C_amide___Gly 0 16 - - - - C C 226 O -22.02409 -16.53853 20.16676 -0.5679 O_amide___Gly 0 16 - - - - O O 227 H -22.32560 -14.81178 23.76314 0.2719 H_amide___Gly 0 16 - - - - H H 228 H -23.39616 -16.73205 22.49129 0.0698 H_alpha_1_Gly 0 16 - - - - H1 1HA 229 H -24.00211 -15.45662 21.49055 0.0698 H_alpha_2_Gly 0 16 - - - - H1 2HA 230 N -20.90631 -14.99939 21.49117 -0.3479 N_amide___Arg 0 17 - - - - N N 231 C -19.57346 -14.85324 20.84100 -0.2637 C_alpha___Arg 0 17 - - - - CT CA 232 C -18.37167 -14.79523 21.84903 0.7341 C_amide___Arg 0 17 - - - - C C 233 O -18.16044 -13.70849 22.45883 -0.5894 O_amide___Arg 0 17 - - - - O O 234 H -21.17100 -14.52404 22.37581 0.2747 H_amide___Arg 0 17 - - - - H H 235 H -19.51565 -15.78793 20.27566 0.1560 H_alpha___Arg 0 17 - - - - H1 HA 236 C -19.51006 -13.74397 19.76649 -0.0007 C_beta____Arg 0 17 - - - - CT CB 237 C -20.00892 -14.18990 18.38019 0.0390 C_gamma___Arg 0 17 - - - - CT CG 238 C -19.19241 -15.25706 17.60209 0.0486 C_delta___Arg 0 17 - - - - CT CD 239 N -17.76342 -15.01223 17.79628 -0.5295 N_epsilon_Arg 0 17 - - - - N2 NE 240 C -16.68114 -15.03759 17.06653 0.8076 C_zeta____Arg 0 17 - - - - CA CZ 241 N -15.52776 -14.73460 17.60260 -0.8627 N_eta___1_Arg 0 17 - - - - N2 NH1 242 N -16.64379 -15.33884 15.79943 -0.8627 N_eta___2_Arg 0 17 - - - - N2 NH2 243 H -20.26082 -12.96405 20.05687 0.0327 H_beta__1_Arg 0 17 - - - - HC 1HB 244 H -18.53429 -13.29978 19.70919 0.0327 H_beta__2_Arg 0 17 - - - - HC 2HB 245 H -21.04403 -14.51041 18.40404 0.0285 H_gamma_1_Arg 0 17 - - - - HC 1HG 246 H -20.04349 -13.20811 17.85065 0.0285 H_gamma_2_Arg 0 17 - - - - HC 2HG 247 H -19.56777 -16.24683 17.87026 0.0687 H_delta_1_Arg 0 17 - - - - H1 1HD 248 H -19.46921 -15.04824 16.65143 0.0687 H_delta_2_Arg 0 17 - - - - H1 2HD 249 H -17.53210 -14.64981 18.72382 0.3456 H_epsilon_Arg 0 17 - - - - H HE 250 H -15.55014 -14.46996 18.55413 0.4478 H_eta__11_Arg 0 17 - - - - H 1HH1 251 H -14.88628 -14.26623 17.03557 0.4478 H_eta__12_Arg 0 17 - - - - H 2HH1 252 H -17.52918 -15.53535 15.29441 0.4478 H_eta__21_Arg 0 17 - - - - H 1HH2 253 H -15.88306 -15.75090 15.31897 0.4478 H_eta__22_Arg 0 17 - - - - H 2HH2 254 N -17.59228 -15.91702 22.01676 -0.2548 N_amide___Pro 0 18 - - - - N N 255 C -16.30350 -15.90682 22.74277 -0.0266 C_alpha___Pro 0 18 - - - - CT CA 256 C -15.10363 -15.22435 22.06955 0.5896 C_amide___Pro 0 18 - - - - C C 257 O -15.20667 -14.95669 20.86095 -0.5748 O_amide___Pro 0 18 - - - - O O 258 H -16.45838 -15.44432 23.75952 0.0641 H_alpha___Pro 0 18 - - - - H1 HA 259 C -16.09550 -17.40426 23.04638 -0.0070 C_beta____Pro 0 18 - - - - CT CB 260 C -16.59426 -18.03903 21.75788 0.0189 C_gamma___Pro 0 18 - - - - CT CG 261 C -17.89495 -17.27778 21.51069 0.0192 C_delta___Pro 0 18 - - - - CT CD 262 H -15.07850 -17.54944 23.34269 0.0253 H_beta__1_Pro 0 18 - - - - HC 1HB 263 H -16.78381 -17.85634 23.80976 0.0253 H_beta__2_Pro 0 18 - - - - HC 2HB 264 H -15.92562 -17.81872 20.87729 0.0213 H_gamma_1_Pro 0 18 - - - - HC 1HG 265 H -16.78423 -19.09191 21.63882 0.0213 H_gamma_2_Pro 0 18 - - - - HC 2HG 266 H -18.06798 -17.24157 20.43190 0.0391 H_delta_1_Pro 0 18 - - - - H1 1HD 267 H -18.65479 -17.82221 22.08257 0.0391 H_delta_2_Pro 0 18 - - - - H1 2HD 268 N -14.07847 -14.83982 22.86411 -0.2548 N_amide___Pro 0 19 - - - - N N 269 C -12.91632 -14.14710 22.35627 -0.0266 C_alpha___Pro 0 19 - - - - CT CA 270 C -12.19901 -15.06865 21.35763 0.5896 C_amide___Pro 0 19 - - - - C C 271 O -12.31200 -16.29632 21.53065 -0.5748 O_amide___Pro 0 19 - - - - O O 272 H -13.15029 -13.26832 21.71892 0.0641 H_alpha___Pro 0 19 - - - - H1 HA 273 C -12.17566 -13.67820 23.55433 -0.0070 C_beta____Pro 0 19 - - - - CT CB 274 C -13.07006 -13.65019 24.67680 0.0189 C_gamma___Pro 0 19 - - - - CT CG 275 C -14.00234 -14.82486 24.32878 0.0192 C_delta___Pro 0 19 - - - - CT CD 276 H -11.35991 -14.43952 23.75010 0.0253 H_beta__1_Pro 0 19 - - - - HC 1HB 277 H -11.86306 -12.68743 23.28111 0.0253 H_beta__2_Pro 0 19 - - - - HC 2HB 278 H -12.56055 -13.93323 25.59448 0.0213 H_gamma_1_Pro 0 19 - - - - HC 1HG 279 H -13.73311 -12.79571 24.78051 0.0213 H_gamma_2_Pro 0 19 - - - - HC 2HG 280 H -13.46326 -15.77853 24.64138 0.0391 H_delta_1_Pro 0 19 - - - - H1 1HD 281 H -14.92414 -14.71072 24.85455 0.0391 H_delta_2_Pro 0 19 - - - - H1 2HD 282 N -11.23115 -14.59801 20.58985 -0.2548 N_amide___Pro 0 20 - - - - N N 283 C -10.33240 -15.46277 19.71879 -0.0266 C_alpha___Pro 0 20 - - - - CT CA 284 C -9.14503 -16.13154 20.51261 0.5896 C_amide___Pro 0 20 - - - - C C 285 O -8.47070 -16.92308 19.85374 -0.5748 O_amide___Pro 0 20 - - - - O O 286 H -10.89800 -16.15628 19.12048 0.0641 H_alpha___Pro 0 20 - - - - H1 HA 287 C -9.64485 -14.39595 18.81260 -0.0070 C_beta____Pro 0 20 - - - - CT CB 288 C -9.61775 -13.08964 19.56093 0.0189 C_gamma___Pro 0 20 - - - - CT CG 289 C -10.96087 -13.19922 20.29907 0.0192 C_delta___Pro 0 20 - - - - CT CD 290 H -8.68641 -14.76044 18.54474 0.0253 H_beta__1_Pro 0 20 - - - - HC 1HB 291 H -10.28058 -14.19266 17.94844 0.0253 H_beta__2_Pro 0 20 - - - - HC 2HB 292 H -8.83140 -13.08175 20.36806 0.0213 H_gamma_1_Pro 0 20 - - - - HC 1HG 293 H -9.63996 -12.23846 18.86236 0.0213 H_gamma_2_Pro 0 20 - - - - HC 2HG 294 H -10.85010 -12.54970 21.14179 0.0391 H_delta_1_Pro 0 20 - - - - H1 1HD 295 H -11.65853 -12.93635 19.50503 0.0391 H_delta_2_Pro 0 20 - - - - H1 2HD 296 N -8.95961 -15.92440 21.80017 -0.4157 N_amide___Ser 0 21 - - - - N N 297 C -8.04963 -16.66101 22.74912 -0.0249 C_alpha___Ser 0 21 - - - - CT CA 298 C -8.90114 -17.13442 23.95923 0.5973 C_amide___Ser 0 21 - - - - C C 299 O -8.27555 -17.46724 24.93477 -0.5679 O_amide___Ser 0 21 - - - - O O 300 H -9.62421 -15.22008 22.16956 0.2719 H_amide___Ser 0 21 - - - - H H 301 H -7.62243 -17.52516 22.22340 0.0843 H_alpha___Ser 0 21 - - - - H1 HA 302 C -6.84695 -15.76588 23.18808 0.2117 C_beta____Ser 0 21 - - - - CT CB 303 O -6.02595 -15.24713 22.16561 -0.6546 O_H_______Ser 0 21 - - - - OH OG 304 H -7.28393 -14.94758 23.73176 0.0352 H_beta__1_Ser 0 21 - - - - H1 1HB 305 H -6.27173 -16.25921 23.97966 0.0352 H_beta__2_Ser 0 21 - - - - H1 2HB 306 H -5.20834 -14.87105 22.59165 0.4275 H_O_______Ser 0 21 - - - - HO HG 307 N -10.20025 -17.05293 23.95336 -0.4157 NH__NHMe 0 22 - - - - 308 C -11.07024 -17.45058 25.04729 -0.1490 CH3_NHMe 0 22 - - - - 309 H -10.64030 -16.45529 23.28842 0.2719 HN__NHMe 0 22 - - - - 310 H -10.47483 -17.87777 25.79486 0.0976 H3C_NHMe_1 0 22 - - - - 311 H -11.61032 -16.61606 25.39668 0.0976 H3C_NHMe_2 0 22 - - - - 312 H -11.80549 -18.19105 24.56873 0.0976 H3C_NHMe_3 0 22 - - - - @Table Bonds 319 str str str double double str ID1 ID2 Order R-eqv Force Comment 0 5 s - - 0 1 s - - 0 3 s - - 0 4 s - - 1 2 d - - 6 1 s - - 6 7 s - - 6 10 s - - 7 8 s - - 7 11 s - - 7 12 s - - 8 9 d - - 12 13 s - - 12 16 s - - 12 17 s - - 13 14 d - - 13 15 s - - 15 18 s - - 15 19 s - - 20 21 s - - 20 24 s - - 21 22 s - - 21 25 s - - 21 26 s - - 22 23 d - - 26 27 s - - 26 30 s - - 26 31 s - - 27 28 s - - 27 29 s - - 27 32 s - - 28 33 s - - 28 34 s - - 28 35 s - - 29 36 s - - 29 37 s - - 29 38 s - - 8 20 s - - 39 40 s - - 39 43 s - - 40 41 s - - 40 44 s - - 40 45 s - - 41 42 d - - 45 46 s - - 45 53 s - - 45 54 s - - 46 47 a - - 46 48 a - - 47 49 a - - 47 55 s - - 48 50 a - - 48 56 s - - 49 51 a - - 49 57 s - - 50 51 a - - 50 58 s - - 51 52 s - - 52 59 s - - 22 39 s - - 60 61 s - - 60 64 s - - 61 62 s - - 61 65 s - - 61 66 s - - 62 63 d - - 66 67 s - - 66 68 s - - 66 70 s - - 67 69 s - - 67 71 s - - 67 72 s - - 68 73 s - - 68 74 s - - 68 75 s - - 69 76 s - - 69 77 s - - 69 78 s - - 41 60 s - - 79 80 s - - 79 83 s - - 80 81 s - - 80 84 s - - 80 85 s - - 81 82 d - - 85 86 s - - 85 90 s - - 85 91 s - - 86 87 s - - 86 92 s - - 86 93 s - - 87 88 d - - 87 89 s - - 89 94 s - - 89 95 s - - 62 79 s - - 96 97 s - - 96 100 s - - 97 98 s - - 97 101 s - - 97 102 s - - 98 99 d - - 102 103 s - - 102 112 s - - 102 113 s - - 103 104 a - - 103 105 a - - 104 106 a - - 104 114 s - - 105 107 a - - 105 108 a - - 106 107 a - - 106 115 s - - 107 109 a - - 108 110 a - - 108 116 s - - 109 111 a - - 109 117 s - - 110 111 a - - 110 118 s - - 111 119 s - - 81 96 s - - 120 121 s - - 120 124 s - - 121 122 s - - 121 125 s - - 121 126 s - - 122 123 d - - 126 127 s - - 126 130 s - - 126 131 s - - 127 128 s - - 127 129 s - - 127 132 s - - 128 133 s - - 128 134 s - - 128 135 s - - 129 136 s - - 129 137 s - - 129 138 s - - 98 120 s - - 139 140 s - - 139 143 s - - 140 141 s - - 140 144 s - - 140 145 s - - 141 142 d - - 145 146 s - - 145 150 s - - 145 151 s - - 146 147 s - - 146 152 s - - 146 153 s - - 147 148 s - - 147 154 s - - 147 155 s - - 148 149 s - - 148 156 s - - 148 157 s - - 149 158 s - - 149 159 s - - 149 160 s - - 122 139 s - - 161 162 s - - 161 165 s - - 162 163 s - - 162 166 s - - 162 167 s - - 163 164 d - - 167 168 s - - 167 171 s - - 167 172 s - - 168 169 a - - 168 170 a - - 141 161 s - - 173 177 s - - 173 174 s - - 174 175 s - - 174 179 s - - 174 178 s - - 175 176 d - - 163 173 s - - 180 184 s - - 180 181 s - - 181 182 s - - 181 186 s - - 181 185 s - - 182 183 d - - 175 180 s - - 187 188 s - - 187 194 s - - 188 189 s - - 188 191 s - - 188 192 s - - 189 190 d - - 192 193 s - - 192 195 s - - 192 196 s - - 193 194 s - - 193 197 s - - 193 198 s - - 194 199 s - - 194 200 s - - 182 187 s - - 201 202 s - - 201 205 s - - 202 203 s - - 202 206 s - - 202 207 s - - 203 204 d - - 207 208 s - - 207 209 s - - 207 210 s - - 208 211 s - - 189 201 s - - 212 213 s - - 212 216 s - - 213 214 s - - 213 217 s - - 213 218 s - - 214 215 d - - 218 219 s - - 218 220 s - - 218 221 s - - 219 222 s - - 203 212 s - - 223 227 s - - 223 224 s - - 224 225 s - - 224 229 s - - 224 228 s - - 225 226 d - - 214 223 s - - 230 231 s - - 230 234 s - - 231 232 s - - 231 235 s - - 231 236 s - - 232 233 d - - 236 237 s - - 236 243 s - - 236 244 s - - 237 238 s - - 237 245 s - - 237 246 s - - 238 239 s - - 238 247 s - - 238 248 s - - 239 240 s - - 239 249 s - - 240 241 a - - 240 242 a - - 241 250 s - - 241 251 s - - 242 252 s - - 242 253 s - - 225 230 s - - 254 255 s - - 254 261 s - - 255 256 s - - 255 258 s - - 255 259 s - - 256 257 d - - 259 260 s - - 259 262 s - - 259 263 s - - 260 261 s - - 260 264 s - - 260 265 s - - 261 266 s - - 261 267 s - - 232 254 s - - 268 269 s - - 268 275 s - - 269 270 s - - 269 272 s - - 269 273 s - - 270 271 d - - 273 274 s - - 273 276 s - - 273 277 s - - 274 275 s - - 274 278 s - - 274 279 s - - 275 280 s - - 275 281 s - - 256 268 s - - 282 283 s - - 282 289 s - - 283 284 s - - 283 286 s - - 283 287 s - - 284 285 d - - 287 288 s - - 287 290 s - - 287 291 s - - 288 289 s - - 288 292 s - - 288 293 s - - 289 294 s - - 289 295 s - - 270 282 s - - 296 297 s - - 296 300 s - - 297 298 s - - 297 301 s - - 297 302 s - - 298 299 d - - 298 307 s - - 302 303 s - - 302 304 s - - 302 305 s - - 303 306 s - - 307 308 s - - 307 309 s - - 308 312 s - - 308 311 s - - 308 310 s - - 284 296 s - - @Table Residues 22 str str str str str ID Alias Short Name Comment 1 Ac - - 2 Asn N - 3 Leu L - 4 Tyr Y - 5 Ile I - 6 Gln Q - 7 Trp W - 8 Leu L - 9 Lys K - 10 Asp D - 11 Gly G - 12 Gly G - 13 Pro P - 14 Ser S - 15 Ser S - 16 Gly G - 17 Arg R - 18 Pro P - 19 Pro P - 20 Pro P - 21 Ser S - 22 NHMe - - @Table Joints str str str str str ID1 ID2 ID3 ResID Comment 6 1 0 1 CH3<-CO<-NH- 1 6 7 2 -CO->NH->C(alpha) 20 8 7 2 C(alpha)<-CO<-NH- 8 20 21 3 -CO->NH->C(alpha) 39 22 21 3 C(alpha)<-CO<-NH- 22 39 40 4 -CO->NH->C(alpha) 60 41 40 4 C(alpha)<-CO<-NH- 41 60 61 5 -CO->NH->C(alpha) 79 62 61 5 C(alpha)<-CO<-NH- 62 79 80 6 -CO->NH->C(alpha) 96 81 80 6 C(alpha)<-CO<-NH- 81 96 97 7 -CO->NH->C(alpha) 120 98 97 7 C(alpha)<-CO<-NH- 98 120 121 8 -CO->NH->C(alpha) 139 122 121 8 C(alpha)<-CO<-NH- 122 139 140 9 -CO->NH->C(alpha) 161 141 140 9 C(alpha)<-CO<-NH- 141 161 162 10 -CO->NH->C(alpha) 173 163 162 10 C(alpha)<-CO<-NH- 163 173 174 11 -CO->NH->C(alpha) 180 175 174 11 C(alpha)<-CO<-NH- 175 180 181 12 -CO->NH->C(alpha) 187 182 181 12 C(alpha)<-CO<-NH- 182 187 188 13 -CO->NH->C(alpha) 201 189 188 13 C(alpha)<-CO<-NH- 189 201 202 14 -CO->NH->C(alpha) 212 203 202 14 C(alpha)<-CO<-NH- 203 212 213 15 -CO->NH->C(alpha) 223 214 213 15 C(alpha)<-CO<-NH- 214 223 224 16 -CO->NH->C(alpha) 230 225 224 16 C(alpha)<-CO<-NH- 225 230 231 17 -CO->NH->C(alpha) 254 232 231 17 C(alpha)<-CO<-NH- 232 254 255 18 -CO->NH->C(alpha) 268 256 255 18 C(alpha)<-CO<-NH- 256 268 269 19 -CO->NH->C(alpha) 282 270 269 19 C(alpha)<-CO<-NH- 270 282 283 20 -CO->NH->C(alpha) 296 284 283 20 C(alpha)<-CO<-NH- 284 296 297 21 -CO->NH->C(alpha) 307 298 297 21 C(alpha)<-CO<-NH- 298 307 308 22 -CO->NH->CH3 @End