# MolMeccano format (*.mlm). @Model E:/Abalone/4/Trp-Cage AMBER94 H1.2 0.007 3 350K 4+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 -23.71992 -18.74028 23.93342 -0.3662 CH3_Ac 0 1 - - - - 1 C -23.44397 -17.34305 24.27365 0.5972 CO__Ac 0 1 - - - - 2 O -22.67852 -16.69996 23.55627 -0.5679 O___Ac 0 1 - - - - 3 H -22.78167 -19.22338 23.58770 0.1123 H3C_Ac_1 0 1 - - - - 4 H -24.12296 -19.29557 24.80646 0.1123 H3C_Ac_2 0 1 - - - - 5 H -24.48842 -18.66013 23.15472 0.1123 H3C_Ac_3 0 1 - - - - 6 N -24.00673 -16.79365 25.35164 -0.4157 N_amide___Asn 0 2 - - - - N N 7 C -24.15128 -15.35662 25.63841 0.0143 C_alpha___Asn 0 2 - - - - CT CA 8 C -22.68551 -14.73302 25.78853 0.5973 C_amide___Asn 0 2 - - - - C C 9 O -22.36092 -13.66722 25.26735 -0.5679 O_amide___Asn 0 2 - - - - O O 10 H -24.40045 -17.43151 26.01098 0.2719 H_amide___Asn 0 2 - - - - H H 11 H -24.58836 -14.83628 24.77210 0.1048 H_alpha___Asn 0 2 - - - - H1 HA 12 C -25.08270 -15.22294 26.87222 -0.2041 C_beta____Asn 0 2 - - - - CT CB 13 C -25.38713 -13.76747 27.28776 0.7130 C_gamma___Asn 0 2 - - - - C CG 14 O -24.61050 -13.16596 28.01920 -0.5931 O_delta_1_Asn 0 2 - - - - O OD1 15 N -26.46927 -13.15184 26.92735 -0.9191 N_delta_2_Asn 0 2 - - - - N ND2 16 H -26.04175 -15.65215 26.62588 0.0797 H_beta_1__Asn 0 2 - - - - HC 1HB 17 H -24.60020 -15.76979 27.66873 0.0797 H_beta_2__Asn 0 2 - - - - HC 2HB 18 H -27.19194 -13.54939 26.44924 0.4196 H_delta21_Asn 0 2 - - - - H 1HD2 19 H -26.49591 -12.19958 27.17750 0.4196 H_delta22_Asn 0 2 - - - - H 2HD2 20 N -21.86861 -15.49913 26.51824 -0.4157 N_amide___Leu 0 3 - - - - N N 21 C -20.51698 -15.12636 26.99728 -0.0518 C_alpha___Leu 0 3 - - - - CT CA 22 C -19.44483 -14.92337 25.85635 0.5973 C_amide___Leu 0 3 - - - - C C 23 O -18.34837 -14.46613 26.12736 -0.5679 O_amide___Leu 0 3 - - - - O O 24 H -22.36305 -16.23705 26.87190 0.2719 H_amide___Leu 0 3 - - - - H H 25 H -20.68625 -14.19791 27.60698 0.0922 H_alpha___Leu 0 3 - - - - H1 HA 26 C -20.04853 -16.20899 28.02854 -0.1102 C_beta____Leu 0 3 - - - - CT CB 27 C -18.86463 -15.83927 28.81618 0.3531 C_gamma___Leu 0 3 - - - - CT CG 28 C -19.01139 -14.54919 29.62999 -0.4121 C_delta_1_Leu 0 3 - - - - CT CD1 29 C -18.65116 -16.84714 30.03077 -0.4121 C_delta_2_Leu 0 3 - - - - CT CD2 30 H -20.86262 -16.38655 28.70667 0.0457 H_beta__1_Leu 0 3 - - - - HC 1HB 31 H -19.84238 -17.14077 27.46198 0.0457 H_beta__2_Leu 0 3 - - - - HC 2HB 32 H -17.92403 -15.84999 28.30341 -0.0361 H_gamma___Leu 0 3 - - - - HC HG 33 H -18.07047 -14.50189 30.20526 0.1000 H_delta11_Leu 0 3 - - - - HC 1HD1 34 H -18.95453 -13.70336 28.94313 0.1000 H_delta12_Leu 0 3 - - - - HC 2HD1 35 H -19.90225 -14.57261 30.23033 0.1000 H_delta13_Leu 0 3 - - - - HC 3HD1 36 H -18.21598 -17.68290 29.52468 0.1000 H_delta21_Leu 0 3 - - - - HC 1HD2 37 H -17.69535 -16.56611 30.57407 0.1000 H_delta22_Leu 0 3 - - - - HC 2HD2 38 H -19.53061 -17.14323 30.66148 0.1000 H_delta23_Leu 0 3 - - - - HC 3HD2 39 N -19.76107 -15.16855 24.58367 -0.4157 N_amide___Tyr 0 4 - - - - N N 40 C -18.88588 -14.85904 23.49347 -0.0014 C_alpha___Tyr 0 4 - - - - CT CA 41 C -18.70536 -13.39151 23.07381 0.5973 C_amide___Tyr 0 4 - - - - C C 42 O -17.62860 -13.02803 22.61672 -0.5679 O_amide___Tyr 0 4 - - - - O O 43 H -20.66355 -15.46320 24.29314 0.2719 H_amide___Tyr 0 4 - - - - H H 44 H -17.89043 -15.17363 23.86581 0.0876 H_alpha___Tyr 0 4 - - - - H1 HA 45 C -19.27921 -15.63934 22.23120 -0.0152 C_beta____Tyr 0 4 - - - - CT CB 46 C -18.51309 -17.01545 22.24868 -0.0011 C_gamma___Tyr 0 4 - - - - CA CG 47 C -19.17833 -18.01713 22.92998 -0.1906 C_delta_1_Tyr 0 4 - - - - CA CD1 48 C -17.22981 -17.18008 21.73021 -0.1906 C_delta_2_Tyr 0 4 - - - - CA CD2 49 C -18.64986 -19.29385 22.95262 -0.2341 C_epsilon1Tyr 0 4 - - - - CA CE1 50 C -16.62586 -18.46199 21.78161 -0.2341 C_epsilon2Tyr 0 4 - - - - CA CE2 51 C -17.34823 -19.53220 22.34462 0.3226 C_zeta____Tyr 0 4 - - - - C CZ 52 O -16.76118 -20.76672 22.46959 -0.5579 O_eta_____Tyr 0 4 - - - - OH OH 53 H -20.34336 -15.93062 22.19528 0.0295 H_beta__1_Tyr 0 4 - - - - HC 1HB 54 H -19.04668 -15.14948 21.29397 0.0295 H_beta__2_Tyr 0 4 - - - - HC 2HB 55 H -20.13951 -17.96387 23.44552 0.1699 H_delta_1_Tyr 0 4 - - - - HA HD1 56 H -16.68494 -16.31209 21.18960 0.1699 H_delta_2_Tyr 0 4 - - - - HA HD2 57 H -19.22820 -20.06827 23.42238 0.1656 H_epsilon1Tyr 0 4 - - - - HA HE1 58 H -15.64355 -18.57269 21.46541 0.1656 H_epsilon2Tyr 0 4 - - - - HA HE2 59 H -16.10679 -20.88379 21.76392 0.3992 H_eta_____Tyr 0 4 - - - - HO HH 60 N -19.74735 -12.55323 23.18853 -0.4157 N_amide___Ile 0 5 - - - - N N 61 C -19.76488 -11.18061 22.58621 -0.0597 C_alpha___Ile 0 5 - - - - CT CA 62 C -19.17259 -10.13028 23.53844 0.5973 C_amide___Ile 0 5 - - - - C C 63 O -18.56015 -9.16990 23.07782 -0.5679 O_amide___Ile 0 5 - - - - O O 64 H -20.60339 -12.88587 23.59195 0.2719 H_amide___Ile 0 5 - - - - H H 65 H -19.13736 -11.21023 21.76363 0.0869 H_alpha___Ile 0 5 - - - - H1 HA 66 C -21.24818 -10.71440 22.26045 0.1303 C_beta____Ile 0 5 - - - - CT CB 67 C -22.16533 -11.83038 21.56794 -0.0430 C_gamma_1_Ile 0 5 - - - - CT CG1 68 C -21.42079 -9.36566 21.43634 -0.3204 C_gamma_2_Ile 0 5 - - - - CT CG2 69 C -21.66261 -12.52511 20.29477 -0.0660 C_delta_1_Ile 0 5 - - - - CT CD1 70 H -21.74483 -10.46544 23.26560 0.0187 H_beta____Ile 0 5 - - - - HC HB 71 H -22.46911 -12.59727 22.22216 0.0236 H_gamma11_Ile 0 5 - - - - HC 1HG1 72 H -23.09690 -11.33104 21.34995 0.0236 H_gamma12_Ile 0 5 - - - - HC 2HG1 73 H -21.10478 -8.54999 22.06110 0.0882 H_gamma21_Ile 0 5 - - - - HC 1HG2 74 H -20.71713 -9.29245 20.60436 0.0882 H_gamma22_Ile 0 5 - - - - HC 2HG2 75 H -22.43355 -9.29340 21.05003 0.0882 H_gamma23_Ile 0 5 - - - - HC 3HG2 76 H -22.28755 -13.47647 20.14473 0.0186 H_delta11_Ile 0 5 - - - - HC 1HD1 77 H -21.83037 -11.92541 19.43609 0.0186 H_delta12_Ile 0 5 - - - - HC 2HD1 78 H -20.56894 -12.62312 20.30679 0.0186 H_delta13_Ile 0 5 - - - - HC 3HD1 79 N -19.39287 -10.28486 24.80265 -0.4157 N_amide___Gln 0 6 - - - - N N 80 C -18.78872 -9.48186 25.87354 -0.0031 C_alpha___Gln 0 6 - - - - CT CA 81 C -17.30888 -9.64628 26.02585 0.5973 C_amide___Gln 0 6 - - - - C C 82 O -16.67086 -8.80981 26.65957 -0.5679 O_amide___Gln 0 6 - - - - O O 83 H -19.84376 -11.20754 24.86609 0.2719 H_amide___Gln 0 6 - - - - H H 84 H -18.77205 -8.44538 25.53179 0.0850 H_alpha___Gln 0 6 - - - - H1 HA 85 C -19.64760 -9.53202 27.12718 -0.0036 C_beta____Gln 0 6 - - - - CT CB 86 C -21.17068 -9.67854 27.04072 -0.0645 C_gamma___Gln 0 6 - - - - CT CG 87 C -21.82119 -8.40977 26.49242 0.6951 C_delta___Gln 0 6 - - - - C CD 88 O -21.19010 -7.38895 26.19959 -0.6086 O_epsilon1Gln 0 6 - - - - O OE1 89 N -23.12204 -8.52393 26.15897 -0.9407 N_epsilon2Gln 0 6 - - - - N NE2 90 H -19.24840 -10.36120 27.66265 0.0171 H_beta_1__Gln 0 6 - - - - HC HB1 91 H -19.27666 -8.71803 27.73779 0.0171 H_beta_2__Gln 0 6 - - - - HC HB2 92 H -21.43512 -10.55621 26.39266 0.0352 H_gamma_1_Gln 0 6 - - - - HC HG1 93 H -21.54150 -9.82379 28.05583 0.0352 H_gamma_2_Gln 0 6 - - - - HC HG2 94 H -23.58126 -9.27006 26.69978 0.4251 H_epsilon1Gln 0 6 - - - - H 1HE2 95 H -23.56472 -7.78173 25.60824 0.4251 H_epsilon2Gln 0 6 - - - - H 2HE2 96 N -16.65184 -10.66140 25.53189 -0.4157 N_amide___Trp 0 7 - - - - N N 97 C -15.31035 -11.07626 25.91288 -0.0275 C_alpha___Trp 0 7 - - - - CT CA 98 C -14.23795 -10.17487 25.20877 0.5973 C_amide___Trp 0 7 - - - - C C 99 O -13.44620 -9.54535 25.91983 -0.5679 O_amide___Trp 0 7 - - - - O O 100 H -17.15479 -11.28229 24.97167 0.2719 H_amide___Trp 0 7 - - - - H H 101 H -15.15535 -11.02613 26.97900 0.1123 H_alpha___Trp 0 7 - - - - H1 HA 102 C -15.06140 -12.56330 25.68659 -0.0050 C_beta____Trp 0 7 - - - - CT CB 103 C -14.10598 -13.16184 26.67560 -0.1415 C_gamma___Trp 0 7 - - - - C* CG 104 C -14.34506 -13.68872 27.90012 -0.1638 C_delta_1_Trp 0 7 - - - - CW CD1 105 C -12.81711 -13.67585 26.27798 0.1243 C_delta_2_Trp 0 7 - - - - CB CD2 106 N -13.22571 -14.33369 28.35538 -0.3418 N_epsilon1Trp 0 7 - - - - NA NE1 107 C -12.20397 -14.24686 27.39832 0.1380 C_epsilon2Trp 0 7 - - - - CN CE2 108 C -11.96316 -13.54586 25.14730 -0.2387 C_epsilon3Trp 0 7 - - - - CA CE3 109 C -10.86484 -14.75429 27.41102 -0.2601 C_zeta__2_Trp 0 7 - - - - CA CZ2 110 C -10.60394 -13.91211 25.14206 -0.1972 C_zeta__3_Trp 0 7 - - - - CA CZ3 111 C -10.08374 -14.62091 26.27573 -0.1134 C_eta___2_Trp 0 7 - - - - CA CH2 112 H -16.03281 -13.09192 25.75023 0.0339 H_beta__1_Trp 0 7 - - - - HC 1HB 113 H -14.61716 -12.78164 24.75234 0.0339 H_beta__2_Trp 0 7 - - - - HC 2HB 114 H -15.31217 -13.55813 28.46285 0.2062 H_delta_1_Trp 0 7 - - - - H4 HD1 115 H -13.24873 -14.84308 29.21003 0.3412 H_epsilon1Trp 0 7 - - - - H HE1 116 H -12.41461 -13.12263 24.22513 0.1700 H_epsilon3Trp 0 7 - - - - HA HE3 117 H -10.51623 -15.40645 28.23012 0.1572 H_zeta__2_Trp 0 7 - - - - HA HZ2 118 H -10.04212 -13.87607 24.16824 0.1447 H_zeta__3_Trp 0 7 - - - - HA HZ3 119 H -9.03894 -14.71482 26.29648 0.1417 H_eta___2_Trp 0 7 - - - - HA HH2 120 N -14.20095 -10.08500 23.88367 -0.4157 N_amide___Leu 0 8 - - - - N N 121 C -13.36042 -9.18323 23.08005 -0.0518 C_alpha___Leu 0 8 - - - - CT CA 122 C -13.81409 -7.65878 23.01663 0.5973 C_amide___Leu 0 8 - - - - C C 123 O -13.11196 -6.79031 22.53211 -0.5679 O_amide___Leu 0 8 - - - - O O 124 H -14.81933 -10.73649 23.38586 0.2719 H_amide___Leu 0 8 - - - - H H 125 H -12.27994 -9.17104 23.33885 0.0922 H_alpha___Leu 0 8 - - - - H1 HA 126 C -13.52106 -9.56934 21.64410 -0.1102 C_beta____Leu 0 8 - - - - CT CB 127 C -13.11764 -11.00944 21.27011 0.3531 C_gamma___Leu 0 8 - - - - CT CG 128 C -13.19459 -11.27195 19.72549 -0.4121 C_delta_1_Leu 0 8 - - - - CT CD1 129 C -11.61254 -11.34682 21.67003 -0.4121 C_delta_2_Leu 0 8 - - - - CT CD2 130 H -14.57944 -9.40707 21.36238 0.0457 H_beta__1_Leu 0 8 - - - - HC 1HB 131 H -12.92559 -8.97068 20.96131 0.0457 H_beta__2_Leu 0 8 - - - - HC 2HB 132 H -13.69827 -11.71287 21.74823 -0.0361 H_gamma___Leu 0 8 - - - - HC HG 133 H -12.51740 -10.74455 19.14854 0.1000 H_delta11_Leu 0 8 - - - - HC 1HD1 134 H -13.11255 -12.27384 19.40294 0.1000 H_delta12_Leu 0 8 - - - - HC 2HD1 135 H -14.11109 -10.89750 19.46980 0.1000 H_delta13_Leu 0 8 - - - - HC 3HD1 136 H -11.00173 -10.61113 21.17636 0.1000 H_delta21_Leu 0 8 - - - - HC 1HD2 137 H -11.40755 -11.27325 22.72797 0.1000 H_delta22_Leu 0 8 - - - - HC 2HD2 138 H -11.28489 -12.33830 21.26079 0.1000 H_delta23_Leu 0 8 - - - - HC 3HD2 139 N -15.06646 -7.29507 23.46205 -0.3479 N_amide___Lys 0 9 - - - - N N 140 C -15.43183 -5.85918 23.77312 -0.2400 C_alpha___Lys 0 9 - - - - CT CA 141 C -14.91989 -5.33051 25.07605 0.7341 C_amide___Lys 0 9 - - - - C C 142 O -14.57441 -4.17087 25.09462 -0.5894 O_amide___Lys 0 9 - - - - O O 143 H -15.73156 -8.06624 23.49911 0.2747 H_amide___Lys 0 9 - - - - H H 144 H -15.14190 -5.21264 22.96150 0.1426 H_alpha___Lys 0 9 - - - - H1 HA 145 C -17.00773 -5.66265 23.98978 -0.0094 C_beta____Lys 0 9 - - - - CT CB 146 C -17.61805 -4.28330 23.80004 0.0187 C_gamma___Lys 0 9 - - - - CT CG 147 C -19.16834 -4.14187 23.95228 -0.0479 C_delta___Lys 0 9 - - - - CT CD 148 C -19.59409 -2.71886 23.81084 -0.0143 C_epsilon_Lys 0 9 - - - - CT CE 149 N -21.05125 -2.54999 24.04422 -0.3854 N_zeta____Lys 0 9 - - - - N3 NZ 150 H -17.65216 -6.40297 23.39371 0.0362 H_beta__1_Lys 0 9 - - - - HC 1HB 151 H -17.18641 -5.78957 25.03792 0.0362 H_beta__2_Lys 0 9 - - - - HC 2HB 152 H -17.21577 -3.67873 24.59940 0.0103 H_gamma_1_Lys 0 9 - - - - HC 1HG 153 H -17.20277 -4.03856 22.84615 0.0103 H_gamma_2_Lys 0 9 - - - - HC 2HG 154 H -19.75991 -4.75274 23.29110 0.0621 H_delta_1_Lys 0 9 - - - - HC 1HD 155 H -19.43495 -4.55987 24.94361 0.0621 H_delta_2_Lys 0 9 - - - - HC 2HD 156 H -18.94577 -2.21996 24.56256 0.1135 H_epsilon1Lys 0 9 - - - - HP 1HE 157 H -19.35276 -2.28260 22.82937 0.1135 H_epsilon2Lys 0 9 - - - - HP 2HE 158 H -21.20654 -1.60858 24.38014 0.3400 H_zeta__1_Lys 0 9 - - - - H 1HZ 159 H -21.51319 -2.56172 23.14560 0.3400 H_zeta__2_Lys 0 9 - - - - H 2HZ 160 H -21.43573 -3.10252 24.71715 0.3400 H_zeta__3_Lys 0 9 - - - - H 3HZ 161 N -14.84465 -6.20724 26.08399 -0.5163 N_amide___Asp 0 10 - - - - N N 162 C -14.16051 -5.89039 27.31838 0.0381 C_alpha___Asp 0 10 - - - - CT CA 163 C -12.64309 -5.71708 27.13724 0.5366 C_amide___Asp 0 10 - - - - C C 164 O -12.18460 -4.59792 27.45548 -0.5819 O_amide___Asp 0 10 - - - - O O 165 H -15.27934 -7.12142 25.87916 0.2936 H_amide___Asp 0 10 - - - - H H 166 H -14.59402 -4.99141 27.80791 0.0880 H_alpha___Asp 0 10 - - - - H1 HA 167 C -14.36485 -6.99805 28.33562 -0.0303 C_beta____Asp 0 10 - - - - CT CB 168 C -13.71226 -6.68602 29.68035 0.7994 C_gamma___Asp 0 10 - - - - C CG 169 O -12.90363 -7.41487 30.28428 -0.8014 O_delta_1_Asp 0 10 - - - - O2 OD1 170 O -14.05834 -5.56768 30.14562 -0.8014 O_delta_2_Asp 0 10 - - - - O2 OD2 171 H -15.44418 -7.23877 28.52053 -0.0122 H_beta_1__Asp 0 10 - - - - HC 1HB 172 H -13.90640 -7.89701 27.89704 -0.0122 H_beta_2__Asp 0 10 - - - - HC 2HB 173 N -11.92604 -6.77323 26.83546 -0.4157 N_amide___Gly 0 11 - - - - N N 174 C -10.54702 -6.69660 26.42023 -0.0252 C_alpha___Gly 0 11 - - - - CT CA 175 C -9.78671 -8.03594 26.37536 0.5973 C_amide___Gly 0 11 - - - - C C 176 O -8.57706 -8.13507 26.01653 -0.5679 O_amide___Gly 0 11 - - - - O O 177 H -12.46732 -7.54697 26.50172 0.2719 H_amide___Gly 0 11 - - - - H H 178 H -10.45034 -6.34844 25.39988 0.0698 H_alpha_1_Gly 0 11 - - - - H1 1HA 179 H -9.91143 -6.09242 27.11161 0.0698 H_alpha_2_Gly 0 11 - - - - H1 2HA 180 N -10.50036 -9.08569 26.81738 -0.4157 N_amide___Gly 0 12 - - - - N N 181 C -10.02149 -10.47918 26.91926 -0.0252 C_alpha___Gly 0 12 - - - - CT CA 182 C -8.69709 -10.75082 27.62111 0.5973 C_amide___Gly 0 12 - - - - C C 183 O -8.69985 -10.63491 28.83181 -0.5679 O_amide___Gly 0 12 - - - - O O 184 H -11.47883 -8.87449 26.86458 0.2719 H_amide___Gly 0 12 - - - - H H 185 H -10.75559 -11.05145 27.48649 0.0698 H_alpha_1_Gly 0 12 - - - - H1 1HA 186 H -10.11524 -10.97176 25.98840 0.0698 H_alpha_2_Gly 0 12 - - - - H1 2HA 187 N -7.61097 -11.01710 26.94956 -0.2548 N_amide___Pro 0 13 - - - - N N 188 C -6.24046 -11.35523 27.56322 -0.0266 C_alpha___Pro 0 13 - - - - CT CA 189 C -5.68652 -10.24870 28.38403 0.5896 C_amide___Pro 0 13 - - - - C C 190 O -4.73603 -10.43339 29.11114 -0.5748 O_amide___Pro 0 13 - - - - O O 191 H -6.34312 -12.26373 28.16523 0.0641 H_alpha___Pro 0 13 - - - - H1 HA 192 C -5.32440 -11.71112 26.37875 -0.0070 C_beta____Pro 0 13 - - - - CT CB 193 C -6.34278 -12.32338 25.36943 0.0189 C_gamma___Pro 0 13 - - - - CT CG 194 C -7.56853 -11.38500 25.53633 0.0192 C_delta___Pro 0 13 - - - - CT CD 195 H -4.92043 -10.78800 25.87685 0.0253 H_beta__1_Pro 0 13 - - - - HC 1HB 196 H -4.53994 -12.35269 26.67288 0.0253 H_beta__2_Pro 0 13 - - - - HC 2HB 197 H -6.06358 -12.45015 24.37740 0.0213 H_gamma_1_Pro 0 13 - - - - HC 1HG 198 H -6.70056 -13.32925 25.68859 0.0213 H_gamma_2_Pro 0 13 - - - - HC 2HG 199 H -7.49130 -10.57734 24.79118 0.0391 H_delta_1_Pro 0 13 - - - - H1 1HD 200 H -8.40551 -11.96828 25.35991 0.0391 H_delta_2_Pro 0 13 - - - - H1 2HD 201 N -6.28859 -9.04212 28.21750 -0.4157 N_amide___Ser 0 14 - - - - N N 202 C -5.91515 -7.83340 29.07173 -0.0249 C_alpha___Ser 0 14 - - - - CT CA 203 C -6.55277 -7.92035 30.49626 0.5973 C_amide___Ser 0 14 - - - - C C 204 O -5.98446 -7.35487 31.40735 -0.5679 O_amide___Ser 0 14 - - - - O O 205 H -6.88812 -8.88555 27.40679 0.2719 H_amide___Ser 0 14 - - - - H H 206 H -4.83819 -7.87565 29.31288 0.0843 H_alpha___Ser 0 14 - - - - H1 HA 207 C -6.29427 -6.57993 28.36346 0.2117 C_beta____Ser 0 14 - - - - CT CB 208 O -5.36964 -6.34348 27.37873 -0.6546 O_H_______Ser 0 14 - - - - OH OG 209 H -7.37658 -6.56079 28.04057 0.0352 H_beta__1_Ser 0 14 - - - - H1 1HB 210 H -6.21890 -5.68729 29.03663 0.0352 H_beta__2_Ser 0 14 - - - - H1 2HB 211 H -5.73122 -5.79209 26.67362 0.4275 H_O_______Ser 0 14 - - - - HO HG 212 N -7.60302 -8.71437 30.64165 -0.4157 N_amide___Ser 0 15 - - - - N N 213 C -8.42957 -8.84336 31.89333 -0.0249 C_alpha___Ser 0 15 - - - - CT CA 214 C -8.37082 -10.27693 32.51471 0.5973 C_amide___Ser 0 15 - - - - C C 215 O -9.04966 -10.61420 33.51578 -0.5679 O_amide___Ser 0 15 - - - - O O 216 H -7.99932 -9.04718 29.80807 0.2719 H_amide___Ser 0 15 - - - - H H 217 H -8.12712 -8.12142 32.62579 0.0843 H_alpha___Ser 0 15 - - - - H1 HA 218 C -9.86593 -8.58326 31.58745 0.2117 C_beta____Ser 0 15 - - - - CT CB 219 O -10.01074 -7.44587 30.70286 -0.6546 O_H_______Ser 0 15 - - - - OH OG 220 H -10.34147 -9.37837 31.10131 0.0352 H_beta__1_Ser 0 15 - - - - H1 1HB 221 H -10.26933 -8.37660 32.60273 0.0352 H_beta__2_Ser 0 15 - - - - H1 2HB 222 H -10.93327 -7.43944 30.41756 0.4275 H_O_______Ser 0 15 - - - - HO HG 223 N -7.56998 -11.19762 31.93234 -0.4157 N_amide___Gly 0 16 - - - - N N 224 C -7.29139 -12.49159 32.59900 -0.0252 C_alpha___Gly 0 16 - - - - CT CA 225 C -8.43693 -13.52586 32.58726 0.5973 C_amide___Gly 0 16 - - - - C C 226 O -8.33579 -14.57050 33.25908 -0.5679 O_amide___Gly 0 16 - - - - O O 227 H -7.23019 -10.69678 31.15980 0.2719 H_amide___Gly 0 16 - - - - H H 228 H -6.44574 -12.78276 32.01986 0.0698 H_alpha_1_Gly 0 16 - - - - H1 1HA 229 H -6.71954 -12.50795 33.55100 0.0698 H_alpha_2_Gly 0 16 - - - - H1 2HA 230 N -9.53698 -13.28036 31.82127 -0.3479 N_amide___Arg 0 17 - - - - N N 231 C -10.89202 -13.88880 32.10369 -0.2637 C_alpha___Arg 0 17 - - - - CT CA 232 C -10.87791 -15.42906 31.84264 0.7341 C_amide___Arg 0 17 - - - - C C 233 O -10.01038 -15.88048 31.11166 -0.5894 O_amide___Arg 0 17 - - - - O O 234 H -9.59638 -12.37385 31.25495 0.2747 H_amide___Arg 0 17 - - - - H H 235 H -11.17134 -13.80643 33.14380 0.1560 H_alpha___Arg 0 17 - - - - H1 HA 236 C -11.94143 -13.26876 31.16560 -0.0007 C_beta____Arg 0 17 - - - - CT CB 237 C -12.47905 -11.88913 31.51901 0.0390 C_gamma___Arg 0 17 - - - - CT CG 238 C -13.74570 -11.51823 30.71115 0.0486 C_delta___Arg 0 17 - - - - CT CD 239 N -14.22241 -10.17660 31.09068 -0.5295 N_epsilon_Arg 0 17 - - - - N2 NE 240 C -15.01476 -9.87747 32.08602 0.8076 C_zeta____Arg 0 17 - - - - CA CZ 241 N -15.13887 -8.65494 32.38821 -0.8627 N_eta___1_Arg 0 17 - - - - N2 NH1 242 N -15.63965 -10.74265 32.78607 -0.8627 N_eta___2_Arg 0 17 - - - - N2 NH2 243 H -11.58988 -13.06293 30.20511 0.0327 H_beta__1_Arg 0 17 - - - - HC 1HB 244 H -12.71268 -13.97319 31.03264 0.0327 H_beta__2_Arg 0 17 - - - - HC 2HB 245 H -12.58686 -11.82040 32.54467 0.0285 H_gamma_1_Arg 0 17 - - - - HC 1HG 246 H -11.73832 -11.27069 31.11830 0.0285 H_gamma_2_Arg 0 17 - - - - HC 2HG 247 H -13.48523 -11.60128 29.63410 0.0687 H_delta_1_Arg 0 17 - - - - H1 1HD 248 H -14.53480 -12.23666 30.82894 0.0687 H_delta_2_Arg 0 17 - - - - H1 2HD 249 H -13.81926 -9.28648 30.73680 0.3456 H_epsilon_Arg 0 17 - - - - H HE 250 H -14.53770 -8.00724 31.89822 0.4478 H_eta__11_Arg 0 17 - - - - H 1HH1 251 H -15.79917 -8.18270 33.01238 0.4478 H_eta__12_Arg 0 17 - - - - H 2HH1 252 H -15.36217 -11.66309 32.69096 0.4478 H_eta__21_Arg 0 17 - - - - H 1HH2 253 H -16.22093 -10.36988 33.54542 0.4478 H_eta__22_Arg 0 17 - - - - H 2HH2 254 N -11.88700 -16.25206 32.19165 -0.2548 N_amide___Pro 0 18 - - - - N N 255 C -12.16195 -17.62824 31.71935 -0.0266 C_alpha___Pro 0 18 - - - - CT CA 256 C -12.57435 -17.69987 30.30423 0.5896 C_amide___Pro 0 18 - - - - C C 257 O -13.21941 -16.70512 29.83961 -0.5748 O_amide___Pro 0 18 - - - - O O 258 H -11.28836 -18.11507 31.94278 0.0641 H_alpha___Pro 0 18 - - - - H1 HA 259 C -13.20767 -18.19707 32.68879 -0.0070 C_beta____Pro 0 18 - - - - CT CB 260 C -14.05219 -16.90481 32.93825 0.0189 C_gamma___Pro 0 18 - - - - CT CG 261 C -13.02954 -15.83375 33.03313 0.0192 C_delta___Pro 0 18 - - - - CT CD 262 H -13.85117 -18.97236 32.23817 0.0253 H_beta__1_Pro 0 18 - - - - HC 1HB 263 H -12.85285 -18.53716 33.73884 0.0253 H_beta__2_Pro 0 18 - - - - HC 2HB 264 H -14.77610 -16.67576 32.17634 0.0213 H_gamma_1_Pro 0 18 - - - - HC 1HG 265 H -14.62572 -16.97146 33.86430 0.0213 H_gamma_2_Pro 0 18 - - - - HC 2HG 266 H -13.49338 -14.91638 32.61751 0.0391 H_delta_1_Pro 0 18 - - - - H1 1HD 267 H -12.66489 -15.58268 34.03156 0.0391 H_delta_2_Pro 0 18 - - - - H1 2HD 268 N -12.43597 -18.85182 29.60627 -0.2548 N_amide___Pro 0 19 - - - - N N 269 C -12.86696 -18.79327 28.20085 -0.0266 C_alpha___Pro 0 19 - - - - CT CA 270 C -14.40431 -18.74967 28.13561 0.5896 C_amide___Pro 0 19 - - - - C C 271 O -15.15131 -18.96747 29.10216 -0.5748 O_amide___Pro 0 19 - - - - O O 272 H -12.34206 -17.93811 27.65674 0.0641 H_alpha___Pro 0 19 - - - - H1 HA 273 C -12.25425 -20.09061 27.67868 -0.0070 C_beta____Pro 0 19 - - - - CT CB 274 C -12.34184 -21.09884 28.84988 0.0189 C_gamma___Pro 0 19 - - - - CT CG 275 C -12.10940 -20.18924 30.05264 0.0192 C_delta___Pro 0 19 - - - - CT CD 276 H -12.68766 -20.45433 26.72207 0.0253 H_beta__1_Pro 0 19 - - - - HC 1HB 277 H -11.20861 -19.83068 27.49462 0.0253 H_beta__2_Pro 0 19 - - - - HC 2HB 278 H -13.33437 -21.57639 28.88566 0.0213 H_gamma_1_Pro 0 19 - - - - HC 1HG 279 H -11.57446 -21.83967 28.76795 0.0213 H_gamma_2_Pro 0 19 - - - - HC 2HG 280 H -12.67438 -20.50054 30.92376 0.0391 H_delta_1_Pro 0 19 - - - - H1 1HD 281 H -10.98673 -20.10360 30.37803 0.0391 H_delta_2_Pro 0 19 - - - - H1 2HD 282 N -15.01263 -18.29116 26.99720 -0.2548 N_amide___Pro 0 20 - - - - N N 283 C -16.42944 -18.28607 26.67243 -0.0266 C_alpha___Pro 0 20 - - - - CT CA 284 C -17.10833 -19.68320 26.44954 0.5896 C_amide___Pro 0 20 - - - - C C 285 O -18.31190 -19.65498 26.42895 -0.5748 O_amide___Pro 0 20 - - - - O O 286 H -16.96334 -17.88135 27.61193 0.0641 H_alpha___Pro 0 20 - - - - H1 HA 287 C -16.58329 -17.26165 25.45104 -0.0070 C_beta____Pro 0 20 - - - - CT CB 288 C -15.21090 -17.31620 24.78959 0.0189 C_gamma___Pro 0 20 - - - - CT CG 289 C -14.29864 -17.96675 25.78207 0.0192 C_delta___Pro 0 20 - - - - CT CD 290 H -17.38385 -17.60950 24.81325 0.0253 H_beta__1_Pro 0 20 - - - - HC 1HB 291 H -16.83090 -16.27585 25.85228 0.0253 H_beta__2_Pro 0 20 - - - - HC 2HB 292 H -15.21843 -17.89561 23.90861 0.0213 H_gamma_1_Pro 0 20 - - - - HC 1HG 293 H -14.93676 -16.23369 24.61464 0.0213 H_gamma_2_Pro 0 20 - - - - HC 2HG 294 H -13.83081 -18.76058 25.29822 0.0391 H_delta_1_Pro 0 20 - - - - H1 1HD 295 H -13.41595 -17.30984 25.94883 0.0391 H_delta_2_Pro 0 20 - - - - H1 2HD 296 N -16.34660 -20.81779 26.50523 -0.4157 N_amide___Ser 0 21 - - - - N N 297 C -16.84178 -22.20037 26.61344 -0.0249 C_alpha___Ser 0 21 - - - - CT CA 298 C -16.95638 -22.84425 28.00855 0.5973 C_amide___Ser 0 21 - - - - C C 299 O -17.58369 -23.88415 28.21677 -0.5679 O_amide___Ser 0 21 - - - - O O 300 H -15.36920 -20.48648 26.65307 0.2719 H_amide___Ser 0 21 - - - - H H 301 H -17.85311 -22.20378 26.16976 0.0843 H_alpha___Ser 0 21 - - - - H1 HA 302 C -15.88547 -23.14829 25.79438 0.2117 C_beta____Ser 0 21 - - - - CT CB 303 O -15.92899 -22.82704 24.44413 -0.6546 O_H_______Ser 0 21 - - - - OH OG 304 H -14.85867 -22.98713 26.16110 0.0352 H_beta__1_Ser 0 21 - - - - H1 1HB 305 H -16.15749 -24.17367 25.86740 0.0352 H_beta__2_Ser 0 21 - - - - H1 2HB 306 H -15.99649 -21.89213 24.35390 0.4275 H_O_______Ser 0 21 - - - - HO HG 307 N -16.50144 -22.07611 29.01624 -0.4157 NH__NHMe 0 22 - - - - 308 C -16.61412 -22.40075 30.46366 -0.1490 CH3_NHMe 0 22 - - - - 309 H -16.07210 -21.18305 28.78714 0.2719 HN__NHMe 0 22 - - - - 310 H -17.26070 -23.28327 30.60220 0.0976 H3C_NHMe_1 0 22 - - - - 311 H -15.61671 -22.36644 30.78502 0.0976 H3C_NHMe_2 0 22 - - - - 312 H -17.12080 -21.51374 30.92590 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