remarks file test_ensemble.inp Alexandre Bonvin Nov 94 remarks set message=on echo=on end {====>} {* read the parameter file *} parameter reset @CNS_TOPPAR:protein-allhdg5-4.param nbonds atom nbxmod -3 tolerance 0.5 wmin 1.5 repel 0.80 rcon 4.0 rexp 2 cutnb 5.0 end end {===================================================================} {====>} {* single conformer structure *} evaluate ($copies = 1) {====>} {* reset structure and coordinates *} structure reset end coor init end topology @CNS_TOPPAR:protein-allhdg5-4.top end segment name="C1 " chain @CNS_TOPPAR:protein-allhdg5-4.link coor REMARK FILENAME="" REMARK DATE:17-Nov-94 11:23:29 created by user: abonvin ATOM 1 N PRO 21 3.562 5.657 0.620 1.00 1.28 C1 ATOM 2 CA PRO 21 4.815 6.266 1.108 1.00 1.76 C1 ATOM 3 HA PRO 21 4.707 6.618 2.120 1.00 2.11 C1 ATOM 4 CB PRO 21 5.815 5.105 1.057 1.00 2.68 C1 ATOM 5 HB1 PRO 21 5.882 4.629 2.023 1.00 3.18 C1 ATOM 6 HB2 PRO 21 6.788 5.467 0.751 1.00 2.97 C1 ATOM 7 CG PRO 21 5.267 4.097 0.016 1.00 2.82 C1 ATOM 8 HG1 PRO 21 5.365 3.090 0.390 1.00 3.42 C1 ATOM 9 HG2 PRO 21 5.804 4.201 -0.917 1.00 3.10 C1 ATOM 10 CD PRO 21 3.777 4.431 -0.189 1.00 2.00 C1 ATOM 11 HD2 PRO 21 3.575 4.622 -1.234 1.00 2.15 C1 ATOM 12 HD1 PRO 21 3.157 3.629 0.178 1.00 2.16 C1 ATOM 13 C PRO 21 5.271 7.399 0.171 1.00 1.38 C1 ATOM 14 O PRO 21 6.405 7.421 -0.267 1.00 2.08 C1 ATOM 15 N ILE 22 4.390 8.331 -0.141 1.00 1.12 C1 ATOM 16 HN ILE 22 3.489 8.276 0.227 1.00 1.62 C1 ATOM 17 CA ILE 22 4.730 9.482 -1.054 1.00 1.27 C1 ATOM 18 HA ILE 22 3.807 9.910 -1.418 1.00 1.23 C1 ATOM 19 CB ILE 22 5.496 10.565 -0.271 1.00 1.91 C1 ATOM 20 HB ILE 22 4.911 10.860 0.588 1.00 2.38 C1 ATOM 21 CG1 ILE 22 5.715 11.784 -1.172 1.00 2.52 C1 ATOM 22 HG11 ILE 22 4.898 11.865 -1.873 1.00 2.72 C1 ATOM 23 HG12 ILE 22 6.644 11.670 -1.713 1.00 2.60 C1 ATOM 24 CG2 ILE 22 6.853 10.038 0.206 1.00 2.07 C1 ATOM 25 HG21 ILE 22 7.333 9.497 -0.595 1.00 2.52 C1 ATOM 26 HG22 ILE 22 6.706 9.377 1.048 1.00 2.31 C1 ATOM 27 HG23 ILE 22 7.477 10.867 0.505 1.00 2.25 C1 ATOM 28 CD1 ILE 22 5.776 13.050 -0.315 1.00 3.31 C1 ATOM 29 HD11 ILE 22 5.380 13.884 -0.876 1.00 3.88 C1 ATOM 30 HD12 ILE 22 6.801 13.253 -0.044 1.00 3.53 C1 ATOM 31 HD13 ILE 22 5.188 12.907 0.580 1.00 3.39 C1 ATOM 32 C ILE 22 5.552 9.006 -2.267 1.00 1.30 C1 ATOM 33 O ILE 22 6.510 9.640 -2.669 1.00 1.84 C1 ATOM 34 N GLY 23 5.179 7.892 -2.843 1.00 0.98 C1 ATOM 35 HN GLY 23 4.405 7.400 -2.497 1.00 0.95 C1 ATOM 36 CA GLY 23 5.929 7.364 -4.021 1.00 1.15 C1 ATOM 37 HA1 GLY 23 6.062 6.299 -3.915 1.00 1.31 C1 ATOM 38 HA2 GLY 23 6.895 7.845 -4.074 1.00 1.29 C1 ATOM 39 C GLY 23 5.147 7.649 -5.304 1.00 1.08 C1 ATOM 40 O GLY 23 5.537 8.479 -6.104 1.00 1.32 C1 ATOM 41 N LYS 24 4.050 6.963 -5.509 1.00 0.90 C1 ATOM 42 HN LYS 24 3.760 6.296 -4.852 1.00 0.78 C1 ATOM 43 CA LYS 24 3.245 7.186 -6.745 1.00 1.09 C1 ATOM 44 HA LYS 24 3.859 7.685 -7.480 1.00 1.24 C1 ATOM 45 CB LYS 24 2.787 5.834 -7.307 1.00 1.32 C1 ATOM 46 HB1 LYS 24 2.116 5.997 -8.136 1.00 1.47 C1 ATOM 47 HB2 LYS 24 2.278 5.277 -6.534 1.00 1.34 C1 ATOM 48 CG LYS 24 4.005 5.041 -7.786 1.00 1.70 C1 ATOM 49 HG1 LYS 24 4.779 5.078 -7.034 1.00 1.99 C1 ATOM 50 HG2 LYS 24 4.375 5.470 -8.706 1.00 2.16 C1 ATOM 51 CD LYS 24 3.601 3.585 -8.027 1.00 2.09 C1 ATOM 52 HD1 LYS 24 2.895 3.538 -8.842 1.00 2.54 C1 ATOM 53 HD2 LYS 24 3.145 3.187 -7.132 1.00 2.38 C1 ATOM 54 CE LYS 24 4.840 2.760 -8.380 1.00 2.73 C1 ATOM 55 HE1 LYS 24 5.236 2.304 -7.484 1.00 3.14 C1 ATOM 56 HE2 LYS 24 5.588 3.404 -8.818 1.00 3.26 C1 ATOM 57 NZ LYS 24 4.466 1.697 -9.355 1.00 3.00 C1 ATOM 58 HZ1 LYS 24 3.653 1.162 -8.990 1.00 3.63 C1 ATOM 59 HZ2 LYS 24 5.272 1.054 -9.492 1.00 3.29 C1 ATOM 60 HZ3 LYS 24 4.211 2.134 -10.263 1.00 2.86 C1 ATOM 61 C LYS 24 2.029 8.071 -6.424 1.00 1.14 C1 ATOM 62 O LYS 24 2.075 9.274 -6.599 1.00 1.99 C1 ATOM 63 N TYR 25 0.944 7.493 -5.959 1.00 0.71 C1 ATOM 64 HN TYR 25 0.924 6.524 -5.825 1.00 1.04 C1 ATOM 65 CA TYR 25 -0.266 8.311 -5.634 1.00 0.84 C1 ATOM 66 HA TYR 25 0.024 9.124 -4.983 1.00 0.88 C1 ATOM 67 CB TYR 25 -0.877 8.892 -6.923 1.00 1.20 C1 ATOM 68 HB1 TYR 25 -0.263 9.710 -7.271 1.00 1.30 C1 ATOM 69 HB2 TYR 25 -1.871 9.258 -6.712 1.00 1.53 C1 ATOM 70 CG TYR 25 -0.955 7.831 -8.002 1.00 1.39 C1 ATOM 71 CD1 TYR 25 -2.149 7.080 -8.181 1.00 1.86 C1 ATOM 72 HD1 TYR 25 -3.004 7.266 -7.550 1.00 2.06 C1 ATOM 73 CD2 TYR 25 0.169 7.585 -8.840 1.00 1.52 C1 ATOM 74 HD2 TYR 25 1.076 8.155 -8.709 1.00 1.49 C1 ATOM 75 CE1 TYR 25 -2.219 6.086 -9.193 1.00 2.30 C1 ATOM 76 HE1 TYR 25 -3.127 5.517 -9.329 1.00 2.73 C1 ATOM 77 CE2 TYR 25 0.097 6.590 -9.852 1.00 2.02 C1 ATOM 78 HE2 TYR 25 0.951 6.404 -10.487 1.00 2.31 C1 ATOM 79 CZ TYR 25 -1.097 5.841 -10.028 1.00 2.35 C1 ATOM 80 OH TYR 25 -1.166 4.876 -11.012 1.00 2.92 C1 ATOM 81 HH TYR 25 -0.800 4.062 -10.657 1.00 3.06 C1 ATOM 82 C TYR 25 -1.301 7.439 -4.912 1.00 0.84 C1 ATOM 83 O TYR 25 -2.353 7.137 -5.442 1.00 1.40 C1 ATOM 84 N CYS 26 -1.009 7.038 -3.699 1.00 0.67 C1 ATOM 85 HN CYS 26 -0.156 7.299 -3.294 1.00 1.00 C1 ATOM 86 CA CYS 26 -1.970 6.189 -2.925 1.00 0.65 C1 ATOM 87 HA CYS 26 -1.541 5.958 -1.961 1.00 0.70 C1 ATOM 88 HB1 CYS 26 -4.123 6.329 -3.027 1.00 1.28 C1 ATOM 89 HB2 CYS 26 -3.283 7.842 -3.351 1.00 1.13 C1 ATOM 90 C CYS 26 -2.233 4.882 -3.686 1.00 0.57 C1 ATOM 91 O CYS 26 -3.323 4.342 -3.647 1.00 0.71 C1 ATOM 92 CB CYS 26 -3.293 6.956 -2.735 1.00 0.84 C1 ATOM 93 SG CYS 26 -3.493 7.441 -0.998 1.00 0.96 C1 ATOM 94 N VAL 27 -1.242 4.372 -4.374 1.00 0.46 C1 ATOM 95 HN VAL 27 -0.373 4.824 -4.389 1.00 0.51 C1 ATOM 96 CA VAL 27 -1.432 3.102 -5.137 1.00 0.44 C1 ATOM 97 HA VAL 27 -2.268 3.216 -5.812 1.00 0.46 C1 ATOM 98 CB VAL 27 -0.161 2.797 -5.946 1.00 0.54 C1 ATOM 99 HB VAL 27 0.027 3.613 -6.630 1.00 0.67 C1 ATOM 100 CG1 VAL 27 1.037 2.646 -5.005 1.00 0.57 C1 ATOM 101 HG11 VAL 27 1.935 2.974 -5.509 1.00 1.17 C1 ATOM 102 HG12 VAL 27 1.142 1.610 -4.720 1.00 1.02 C1 ATOM 103 HG13 VAL 27 0.880 3.249 -4.122 1.00 1.06 C1 ATOM 104 CG2 VAL 27 -0.348 1.501 -6.744 1.00 0.65 C1 ATOM 105 HG21 VAL 27 -1.027 1.679 -7.565 1.00 1.02 C1 ATOM 106 HG22 VAL 27 -0.756 0.737 -6.099 1.00 1.20 C1 ATOM 107 HG23 VAL 27 0.606 1.175 -7.130 1.00 1.25 C1 ATOM 108 C VAL 27 -1.730 1.959 -4.156 1.00 0.39 C1 ATOM 109 O VAL 27 -0.892 1.581 -3.359 1.00 0.39 C1 END end end {====>} {* read coordinates *} coor REMARK FILENAME="" REMARK DATE:17-Nov-94 11:23:29 created by user: abonvin ATOM 1 N PRO 21 3.562 5.657 0.620 1.00 1.28 C1 ATOM 2 CA PRO 21 4.815 6.266 1.108 1.00 1.76 C1 ATOM 3 HA PRO 21 4.707 6.618 2.120 1.00 2.11 C1 ATOM 4 CB PRO 21 5.815 5.105 1.057 1.00 2.68 C1 ATOM 5 HB1 PRO 21 5.882 4.629 2.023 1.00 3.18 C1 ATOM 6 HB2 PRO 21 6.788 5.467 0.751 1.00 2.97 C1 ATOM 7 CG PRO 21 5.267 4.097 0.016 1.00 2.82 C1 ATOM 8 HG1 PRO 21 5.365 3.090 0.390 1.00 3.42 C1 ATOM 9 HG2 PRO 21 5.804 4.201 -0.917 1.00 3.10 C1 ATOM 10 CD PRO 21 3.777 4.431 -0.189 1.00 2.00 C1 ATOM 11 HD2 PRO 21 3.575 4.622 -1.234 1.00 2.15 C1 ATOM 12 HD1 PRO 21 3.157 3.629 0.178 1.00 2.16 C1 ATOM 13 C PRO 21 5.271 7.399 0.171 1.00 1.38 C1 ATOM 14 O PRO 21 6.405 7.421 -0.267 1.00 2.08 C1 ATOM 15 N ILE 22 4.390 8.331 -0.141 1.00 1.12 C1 ATOM 16 HN ILE 22 3.489 8.276 0.227 1.00 1.62 C1 ATOM 17 CA ILE 22 4.730 9.482 -1.054 1.00 1.27 C1 ATOM 18 HA ILE 22 3.807 9.910 -1.418 1.00 1.23 C1 ATOM 19 CB ILE 22 5.496 10.565 -0.271 1.00 1.91 C1 ATOM 20 HB ILE 22 4.911 10.860 0.588 1.00 2.38 C1 ATOM 21 CG1 ILE 22 5.715 11.784 -1.172 1.00 2.52 C1 ATOM 22 HG11 ILE 22 4.898 11.865 -1.873 1.00 2.72 C1 ATOM 23 HG12 ILE 22 6.644 11.670 -1.713 1.00 2.60 C1 ATOM 24 CG2 ILE 22 6.853 10.038 0.206 1.00 2.07 C1 ATOM 25 HG21 ILE 22 7.333 9.497 -0.595 1.00 2.52 C1 ATOM 26 HG22 ILE 22 6.706 9.377 1.048 1.00 2.31 C1 ATOM 27 HG23 ILE 22 7.477 10.867 0.505 1.00 2.25 C1 ATOM 28 CD1 ILE 22 5.776 13.050 -0.315 1.00 3.31 C1 ATOM 29 HD11 ILE 22 5.380 13.884 -0.876 1.00 3.88 C1 ATOM 30 HD12 ILE 22 6.801 13.253 -0.044 1.00 3.53 C1 ATOM 31 HD13 ILE 22 5.188 12.907 0.580 1.00 3.39 C1 ATOM 32 C ILE 22 5.552 9.006 -2.267 1.00 1.30 C1 ATOM 33 O ILE 22 6.510 9.640 -2.669 1.00 1.84 C1 ATOM 34 N GLY 23 5.179 7.892 -2.843 1.00 0.98 C1 ATOM 35 HN GLY 23 4.405 7.400 -2.497 1.00 0.95 C1 ATOM 36 CA GLY 23 5.929 7.364 -4.021 1.00 1.15 C1 ATOM 37 HA1 GLY 23 6.062 6.299 -3.915 1.00 1.31 C1 ATOM 38 HA2 GLY 23 6.895 7.845 -4.074 1.00 1.29 C1 ATOM 39 C GLY 23 5.147 7.649 -5.304 1.00 1.08 C1 ATOM 40 O GLY 23 5.537 8.479 -6.104 1.00 1.32 C1 ATOM 41 N LYS 24 4.050 6.963 -5.509 1.00 0.90 C1 ATOM 42 HN LYS 24 3.760 6.296 -4.852 1.00 0.78 C1 ATOM 43 CA LYS 24 3.245 7.186 -6.745 1.00 1.09 C1 ATOM 44 HA LYS 24 3.859 7.685 -7.480 1.00 1.24 C1 ATOM 45 CB LYS 24 2.787 5.834 -7.307 1.00 1.32 C1 ATOM 46 HB1 LYS 24 2.116 5.997 -8.136 1.00 1.47 C1 ATOM 47 HB2 LYS 24 2.278 5.277 -6.534 1.00 1.34 C1 ATOM 48 CG LYS 24 4.005 5.041 -7.786 1.00 1.70 C1 ATOM 49 HG1 LYS 24 4.779 5.078 -7.034 1.00 1.99 C1 ATOM 50 HG2 LYS 24 4.375 5.470 -8.706 1.00 2.16 C1 ATOM 51 CD LYS 24 3.601 3.585 -8.027 1.00 2.09 C1 ATOM 52 HD1 LYS 24 2.895 3.538 -8.842 1.00 2.54 C1 ATOM 53 HD2 LYS 24 3.145 3.187 -7.132 1.00 2.38 C1 ATOM 54 CE LYS 24 4.840 2.760 -8.380 1.00 2.73 C1 ATOM 55 HE1 LYS 24 5.236 2.304 -7.484 1.00 3.14 C1 ATOM 56 HE2 LYS 24 5.588 3.404 -8.818 1.00 3.26 C1 ATOM 57 NZ LYS 24 4.466 1.697 -9.355 1.00 3.00 C1 ATOM 58 HZ1 LYS 24 3.653 1.162 -8.990 1.00 3.63 C1 ATOM 59 HZ2 LYS 24 5.272 1.054 -9.492 1.00 3.29 C1 ATOM 60 HZ3 LYS 24 4.211 2.134 -10.263 1.00 2.86 C1 ATOM 61 C LYS 24 2.029 8.071 -6.424 1.00 1.14 C1 ATOM 62 O LYS 24 2.075 9.274 -6.599 1.00 1.99 C1 ATOM 63 N TYR 25 0.944 7.493 -5.959 1.00 0.71 C1 ATOM 64 HN TYR 25 0.924 6.524 -5.825 1.00 1.04 C1 ATOM 65 CA TYR 25 -0.266 8.311 -5.634 1.00 0.84 C1 ATOM 66 HA TYR 25 0.024 9.124 -4.983 1.00 0.88 C1 ATOM 67 CB TYR 25 -0.877 8.892 -6.923 1.00 1.20 C1 ATOM 68 HB1 TYR 25 -0.263 9.710 -7.271 1.00 1.30 C1 ATOM 69 HB2 TYR 25 -1.871 9.258 -6.712 1.00 1.53 C1 ATOM 70 CG TYR 25 -0.955 7.831 -8.002 1.00 1.39 C1 ATOM 71 CD1 TYR 25 -2.149 7.080 -8.181 1.00 1.86 C1 ATOM 72 HD1 TYR 25 -3.004 7.266 -7.550 1.00 2.06 C1 ATOM 73 CD2 TYR 25 0.169 7.585 -8.840 1.00 1.52 C1 ATOM 74 HD2 TYR 25 1.076 8.155 -8.709 1.00 1.49 C1 ATOM 75 CE1 TYR 25 -2.219 6.086 -9.193 1.00 2.30 C1 ATOM 76 HE1 TYR 25 -3.127 5.517 -9.329 1.00 2.73 C1 ATOM 77 CE2 TYR 25 0.097 6.590 -9.852 1.00 2.02 C1 ATOM 78 HE2 TYR 25 0.951 6.404 -10.487 1.00 2.31 C1 ATOM 79 CZ TYR 25 -1.097 5.841 -10.028 1.00 2.35 C1 ATOM 80 OH TYR 25 -1.166 4.876 -11.012 1.00 2.92 C1 ATOM 81 HH TYR 25 -0.800 4.062 -10.657 1.00 3.06 C1 ATOM 82 C TYR 25 -1.301 7.439 -4.912 1.00 0.84 C1 ATOM 83 O TYR 25 -2.353 7.137 -5.442 1.00 1.40 C1 ATOM 84 N CYS 26 -1.009 7.038 -3.699 1.00 0.67 C1 ATOM 85 HN CYS 26 -0.156 7.299 -3.294 1.00 1.00 C1 ATOM 86 CA CYS 26 -1.970 6.189 -2.925 1.00 0.65 C1 ATOM 87 HA CYS 26 -1.541 5.958 -1.961 1.00 0.70 C1 ATOM 88 HB1 CYS 26 -4.123 6.329 -3.027 1.00 1.28 C1 ATOM 89 HB2 CYS 26 -3.283 7.842 -3.351 1.00 1.13 C1 ATOM 90 C CYS 26 -2.233 4.882 -3.686 1.00 0.57 C1 ATOM 91 O CYS 26 -3.323 4.342 -3.647 1.00 0.71 C1 ATOM 92 CB CYS 26 -3.293 6.956 -2.735 1.00 0.84 C1 ATOM 93 SG CYS 26 -3.493 7.441 -0.998 1.00 0.96 C1 ATOM 94 N VAL 27 -1.242 4.372 -4.374 1.00 0.46 C1 ATOM 95 HN VAL 27 -0.373 4.824 -4.389 1.00 0.51 C1 ATOM 96 CA VAL 27 -1.432 3.102 -5.137 1.00 0.44 C1 ATOM 97 HA VAL 27 -2.268 3.216 -5.812 1.00 0.46 C1 ATOM 98 CB VAL 27 -0.161 2.797 -5.946 1.00 0.54 C1 ATOM 99 HB VAL 27 0.027 3.613 -6.630 1.00 0.67 C1 ATOM 100 CG1 VAL 27 1.037 2.646 -5.005 1.00 0.57 C1 ATOM 101 HG11 VAL 27 1.935 2.974 -5.509 1.00 1.17 C1 ATOM 102 HG12 VAL 27 1.142 1.610 -4.720 1.00 1.02 C1 ATOM 103 HG13 VAL 27 0.880 3.249 -4.122 1.00 1.06 C1 ATOM 104 CG2 VAL 27 -0.348 1.501 -6.744 1.00 0.65 C1 ATOM 105 HG21 VAL 27 -1.027 1.679 -7.565 1.00 1.02 C1 ATOM 106 HG22 VAL 27 -0.756 0.737 -6.099 1.00 1.20 C1 ATOM 107 HG23 VAL 27 0.606 1.175 -7.130 1.00 1.25 C1 ATOM 108 C VAL 27 -1.730 1.959 -4.156 1.00 0.39 C1 ATOM 109 O VAL 27 -0.892 1.581 -3.359 1.00 0.39 C1 END delete sele=(not(known)) end {====>} {* set up NOE restraints *} evaluate ($ncons = 300) noe reset end noe {* set up NOE restraints *} nres $ncons class noe set echo=off end set wrnlev=0 end ASSIGN ( resid 21 and name HA ) ( resid 22 and name HG2# ) 4.55 0.00 0.00 ASSIGN ( resid 21 and name HA ) ( resid 22 and name HN ) 3.03 0.00 0.00 ASSIGN ( resid 21 and name HB1 ) ( resid 22 and name HN ) 4.19 0.00 0.00 ASSIGN ( resid 21 and name HB2 ) ( resid 22 and name HA ) 4.45 0.00 0.00 ASSIGN ( resid 21 and name HB2 ) ( resid 22 and name HB ) 4.75 0.00 0.00 ASSIGN ( resid 21 and name HB2 ) ( resid 22 and name HG2# ) 4.65 0.00 0.00 ASSIGN ( resid 21 and name HB2 ) ( resid 22 and name HN ) 3.21 0.00 0.00 ASSIGN ( resid 21 and name HB2 ) ( resid 23 and name HN ) 4.74 0.00 0.00 ASSIGN ( resid 21 and name HD1 ) ( resid 22 and name HN ) 4.01 0.00 0.00 ASSIGN ( resid 21 and name HD2 ) ( resid 22 and name HG2# ) 3.79 0.00 0.00 ASSIGN ( resid 21 and name HD2 ) ( resid 22 and name HN ) 2.64 0.00 0.00 ASSIGN ( resid 21 and name HD2 ) ( resid 23 and name HA1 ) 4.47 0.00 0.00 ASSIGN ( resid 21 and name HD2 ) ( resid 23 and name HN ) 3.33 0.00 0.00 ASSIGN ( resid 21 and name HD2 ) ( resid 24 and name HN ) 4.42 0.00 0.00 ASSIGN ( resid 21 and name HD2 ) ( resid 27 and name HG1# ) 4.53 0.00 0.00 ASSIGN ( resid 21 and name HG1 ) ( resid 22 and name HN ) 4.07 0.00 0.00 ASSIGN ( resid 21 and name HG2 ) ( resid 22 and name HB ) 4.13 0.00 0.00 ASSIGN ( resid 21 and name HG2 ) ( resid 22 and name HG2# ) 4.52 0.00 0.00 ASSIGN ( resid 21 and name HG2 ) ( resid 22 and name HN ) 2.49 0.00 0.00 ASSIGN ( resid 21 and name HG2 ) ( resid 23 and name HA1 ) 4.11 0.00 0.00 ASSIGN ( resid 21 and name HG2 ) ( resid 23 and name HN ) 4.12 0.00 0.00 ASSIGN ( resid 22 and name HA ) ( resid 23 and name HN ) 3.03 0.00 0.00 ASSIGN ( resid 22 and name HA ) ( resid 24 and name HN ) 4.45 0.00 0.00 ASSIGN ( resid 22 and name HB ) ( resid 23 and name HN ) 4.18 0.00 0.00 ASSIGN ( resid 22 and name HB ) ( resid 24 and name HN ) 4.82 0.00 0.00 ASSIGN ( resid 22 and name HD1# ) ( resid 24 and name HD1 ) 4.89 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 22 and name HG2# ) 3.17 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 23 and name HA1 ) 4.66 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 23 and name HN ) 4.06 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 24 and name HB1 ) 4.98 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 24 and name HB2 ) 3.17 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 24 and name HD1 ) 4.03 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 24 and name HD2 ) 4.72 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 24 and name HG1 ) 2.97 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 24 and name HG2 ) 4.86 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 24 and name HN ) 2.48 0.00 0.00 ASSIGN ( resid 22 and name HG12 ) ( resid 24 and name HB1 ) 4.75 0.00 0.00 ASSIGN ( resid 22 and name HG12 ) ( resid 24 and name HB2 ) 2.93 0.00 0.00 ASSIGN ( resid 22 and name HG12 ) ( resid 24 and name HD1 ) 3.39 0.00 0.00 ASSIGN ( resid 22 and name HG12 ) ( resid 24 and name HD2 ) 4.77 0.00 0.00 ASSIGN ( resid 22 and name HG12 ) ( resid 24 and name HG1 ) 3.87 0.00 0.00 ASSIGN ( resid 22 and name HG12 ) ( resid 24 and name HN ) 3.66 0.00 0.00 ASSIGN ( resid 22 and name HG2# ) ( resid 23 and name HN ) 2.57 0.00 0.00 ASSIGN ( resid 22 and name HG2# ) ( resid 24 and name HB2 ) 3.18 0.00 0.00 ASSIGN ( resid 22 and name HG2# ) ( resid 24 and name HN ) 2.65 0.00 0.00 ASSIGN ( resid 22 and name HN ) ( resid 23 and name HN ) 2.76 0.00 0.00 ASSIGN ( resid 23 and name HA1 ) ( resid 24 and name HA ) 4.42 0.00 0.00 ASSIGN ( resid 23 and name HA1 ) ( resid 24 and name HG1 ) 3.91 0.00 0.00 ASSIGN ( resid 23 and name HA1 ) ( resid 24 and name HN ) 2.65 0.00 0.00 ASSIGN ( resid 23 and name HA2 ) ( resid 24 and name HN ) 3.55 0.00 0.00 ASSIGN ( resid 23 and name HN ) ( resid 24 and name HN ) 2.77 0.00 0.00 ASSIGN ( resid 24 and name HA ) ( resid 25 and name HA ) 4.61 0.00 0.00 ASSIGN ( resid 24 and name HA ) ( resid 25 and name HB2 ) 4.73 0.00 0.00 ASSIGN ( resid 24 and name HA ) ( resid 25 and name HD# ) 3.85 0.00 0.00 ASSIGN ( resid 24 and name HA ) ( resid 25 and name HE# ) 5.45 0.00 0.00 ASSIGN ( resid 24 and name HA ) ( resid 25 and name HN ) 2.43 0.00 0.00 ASSIGN ( resid 24 and name HB1 ) ( resid 25 and name HB1 ) 4.46 0.00 0.00 ASSIGN ( resid 24 and name HB1 ) ( resid 25 and name HB2 ) 3.88 0.00 0.00 ASSIGN ( resid 24 and name HB1 ) ( resid 25 and name HD# ) 3.09 0.00 0.00 ASSIGN ( resid 24 and name HB1 ) ( resid 25 and name HE# ) 3.34 0.00 0.00 ASSIGN ( resid 24 and name HB1 ) ( resid 25 and name HN ) 2.90 0.00 0.00 ASSIGN ( resid 24 and name HB1 ) ( resid 27 and name HB ) 3.93 0.00 0.00 ASSIGN ( resid 24 and name HB2 ) ( resid 25 and name HD# ) 4.70 0.00 0.00 ASSIGN ( resid 24 and name HB2 ) ( resid 25 and name HE# ) 5.32 0.00 0.00 ASSIGN ( resid 24 and name HB2 ) ( resid 25 and name HN ) 2.21 0.00 0.00 ASSIGN ( resid 24 and name HB2 ) ( resid 27 and name HB ) 3.14 0.00 0.00 ASSIGN ( resid 24 and name HB2 ) ( resid 27 and name HG1# ) 3.32 0.00 0.00 ASSIGN ( resid 24 and name HB2 ) ( resid 27 and name HN ) 3.85 0.00 0.00 ASSIGN ( resid 24 and name HD1 ) ( resid 25 and name HE# ) 4.79 0.00 0.00 ASSIGN ( resid 24 and name HD1 ) ( resid 27 and name HB ) 4.06 0.00 0.00 ASSIGN ( resid 24 and name HD1 ) ( resid 27 and name HG1# ) 4.56 0.00 0.00 ASSIGN ( resid 24 and name HD1 ) ( resid 27 and name HG2# ) 4.72 0.00 0.00 ASSIGN ( resid 24 and name HD2 ) ( resid 25 and name HN ) 4.68 0.00 0.00 ASSIGN ( resid 24 and name HD2 ) ( resid 27 and name HB ) 3.58 0.00 0.00 ASSIGN ( resid 24 and name HD2 ) ( resid 27 and name HG1# ) 2.72 0.00 0.00 ASSIGN ( resid 24 and name HD2 ) ( resid 27 and name HG2# ) 4.21 0.00 0.00 ASSIGN ( resid 24 and name HG1 ) ( resid 24 and name HD2 ) 2.44 0.00 0.00 ASSIGN ( resid 24 and name HG1 ) ( resid 24 and name HE2 ) 2.85 0.00 0.00 ASSIGN ( resid 24 and name HG1 ) ( resid 25 and name HN ) 4.56 0.00 0.00 ASSIGN ( resid 24 and name HG2 ) ( resid 25 and name HD# ) 5.28 0.00 0.00 ASSIGN ( resid 24 and name HG2 ) ( resid 25 and name HE# ) 4.98 0.00 0.00 ASSIGN ( resid 24 and name HG2 ) ( resid 25 and name HN ) 4.32 0.00 0.00 ASSIGN ( resid 24 and name HN ) ( resid 25 and name HN ) 3.33 0.00 0.00 ASSIGN ( resid 24 and name HN ) ( resid 26 and name HN ) 4.83 0.00 0.00 ASSIGN ( resid 24 and name HN ) ( resid 27 and name HG1# ) 4.72 0.00 0.00 ASSIGN ( resid 24 and name HN ) ( resid 27 and name HN ) 4.89 0.00 0.00 ASSIGN ( resid 25 and name HA ) ( resid 26 and name HA ) 4.57 0.00 0.00 ASSIGN ( resid 25 and name HA ) ( resid 26 and name HB2 ) 4.07 0.00 0.00 ASSIGN ( resid 25 and name HA ) ( resid 26 and name HN ) 2.54 0.00 0.00 ASSIGN ( resid 25 and name HA ) ( resid 27 and name HN ) 4.69 0.00 0.00 ASSIGN ( resid 25 and name HB1 ) ( resid 26 and name HA ) 4.79 0.00 0.00 ASSIGN ( resid 25 and name HB1 ) ( resid 26 and name HN ) 3.11 0.00 0.00 ASSIGN ( resid 25 and name HB1 ) ( resid 27 and name HB ) 4.38 0.00 0.00 ASSIGN ( resid 25 and name HB1 ) ( resid 27 and name HN ) 4.04 0.00 0.00 ASSIGN ( resid 25 and name HB2 ) ( resid 26 and name HB2 ) 4.34 0.00 0.00 ASSIGN ( resid 25 and name HB2 ) ( resid 26 and name HN ) 4.01 0.00 0.00 ASSIGN ( resid 25 and name HD# ) ( resid 26 and name HB2 ) 4.92 0.00 0.00 ASSIGN ( resid 25 and name HD# ) ( resid 26 and name HN ) 3.47 0.00 0.00 ASSIGN ( resid 25 and name HD# ) ( resid 26 and name HN ) 3.47 0.00 0.00 ASSIGN ( resid 25 and name HD# ) ( resid 27 and name HA ) 4.46 0.00 0.00 ASSIGN ( resid 25 and name HD# ) ( resid 27 and name HB ) 4.45 0.00 0.00 ASSIGN ( resid 25 and name HD# ) ( resid 27 and name HN ) 4.78 0.00 0.00 ASSIGN ( resid 25 and name HE# ) ( resid 26 and name HN ) 4.88 0.00 0.00 ASSIGN ( resid 25 and name HE# ) ( resid 27 and name HA ) 5.00 0.00 0.00 ASSIGN ( resid 25 and name HN ) ( resid 26 and name HN ) 3.18 0.00 0.00 ASSIGN ( resid 25 and name HN ) ( resid 27 and name HB ) 3.53 0.00 0.00 ASSIGN ( resid 25 and name HN ) ( resid 27 and name HG1# ) 4.38 0.00 0.00 ASSIGN ( resid 25 and name HN ) ( resid 27 and name HN ) 2.89 0.00 0.00 ASSIGN ( resid 26 and name HA ) ( resid 27 and name HN ) 2.58 0.00 0.00 ASSIGN ( resid 26 and name HB1 ) ( resid 27 and name HN ) 4.23 0.00 0.00 ASSIGN ( resid 26 and name HB2 ) ( resid 27 and name HN ) 4.45 0.00 0.00 ASSIGN ( resid 26 and name HN ) ( resid 27 and name HN ) 2.97 0.00 0.00 set echo=true end set wrnlev=5 end {* parameters for NOE energy term *} averaging * R-6 potential * square sqconstant * 1. sqexponent * 2 scale * 50 {* turn ON ensemble averaging *} ensemble reset on end end {====>} {* keep molecules from "seeing" each other (really) *} igroup evaluate ($ncount = 0) while ($ncount < $copies) loop INTERAC evaluate ($ncount = $ncount + 1) evaluate ($chainname = "C"+encode($ncount)) interaction ( segid $chainname ) ( segid $chainname ) end loop INTERAC end {====>} {* define energy terms *} flags exclude * include bond angle improper vdw noe end {====>} {* analysis *} energy end print threshold=0.2 noe evaluate ($rms_noe=$rms) evaluate ($violations_noe=$violations) {===========================================================================} {====>} {* twin-conformer structure *} evaluate ($copies = 2) {====>} {* reset structure and coordinates *} structure reset end coor init end segment name="C1 " chain @CNS_TOPPAR:protein-allhdg5-4.link coor REMARK FILENAME="" REMARK DATE:17-Nov-94 11:25:21 created by user: abonvin ATOM 1 N PRO 21 3.562 5.657 0.620 1.00 1.28 C1 ATOM 2 CA PRO 21 4.815 6.266 1.108 1.00 1.76 C1 ATOM 3 HA PRO 21 4.707 6.618 2.120 1.00 2.11 C1 ATOM 4 CB PRO 21 5.815 5.105 1.057 1.00 2.68 C1 ATOM 5 HB1 PRO 21 5.882 4.629 2.023 1.00 3.18 C1 ATOM 6 HB2 PRO 21 6.788 5.467 0.751 1.00 2.97 C1 ATOM 7 CG PRO 21 5.267 4.097 0.016 1.00 2.82 C1 ATOM 8 HG1 PRO 21 5.365 3.090 0.390 1.00 3.42 C1 ATOM 9 HG2 PRO 21 5.804 4.201 -0.917 1.00 3.10 C1 ATOM 10 CD PRO 21 3.777 4.431 -0.189 1.00 2.00 C1 ATOM 11 HD2 PRO 21 3.575 4.622 -1.234 1.00 2.15 C1 ATOM 12 HD1 PRO 21 3.157 3.629 0.178 1.00 2.16 C1 ATOM 13 C PRO 21 5.271 7.399 0.171 1.00 1.38 C1 ATOM 14 O PRO 21 6.405 7.421 -0.267 1.00 2.08 C1 ATOM 15 N ILE 22 4.390 8.331 -0.141 1.00 1.12 C1 ATOM 16 HN ILE 22 3.489 8.276 0.227 1.00 1.62 C1 ATOM 17 CA ILE 22 4.730 9.482 -1.054 1.00 1.27 C1 ATOM 18 HA ILE 22 3.807 9.910 -1.418 1.00 1.23 C1 ATOM 19 CB ILE 22 5.496 10.565 -0.271 1.00 1.91 C1 ATOM 20 HB ILE 22 4.911 10.860 0.588 1.00 2.38 C1 ATOM 21 CG1 ILE 22 5.715 11.784 -1.172 1.00 2.52 C1 ATOM 22 HG11 ILE 22 4.898 11.865 -1.873 1.00 2.72 C1 ATOM 23 HG12 ILE 22 6.644 11.670 -1.713 1.00 2.60 C1 ATOM 24 CG2 ILE 22 6.853 10.038 0.206 1.00 2.07 C1 ATOM 25 HG21 ILE 22 7.333 9.497 -0.595 1.00 2.52 C1 ATOM 26 HG22 ILE 22 6.706 9.377 1.048 1.00 2.31 C1 ATOM 27 HG23 ILE 22 7.477 10.867 0.505 1.00 2.25 C1 ATOM 28 CD1 ILE 22 5.776 13.050 -0.315 1.00 3.31 C1 ATOM 29 HD11 ILE 22 5.380 13.884 -0.876 1.00 3.88 C1 ATOM 30 HD12 ILE 22 6.801 13.253 -0.044 1.00 3.53 C1 ATOM 31 HD13 ILE 22 5.188 12.907 0.580 1.00 3.39 C1 ATOM 32 C ILE 22 5.552 9.006 -2.267 1.00 1.30 C1 ATOM 33 O ILE 22 6.510 9.640 -2.669 1.00 1.84 C1 ATOM 34 N GLY 23 5.179 7.892 -2.843 1.00 0.98 C1 ATOM 35 HN GLY 23 4.405 7.400 -2.497 1.00 0.95 C1 ATOM 36 CA GLY 23 5.929 7.364 -4.021 1.00 1.15 C1 ATOM 37 HA1 GLY 23 6.062 6.299 -3.915 1.00 1.31 C1 ATOM 38 HA2 GLY 23 6.895 7.845 -4.074 1.00 1.29 C1 ATOM 39 C GLY 23 5.147 7.649 -5.304 1.00 1.08 C1 ATOM 40 O GLY 23 5.537 8.479 -6.104 1.00 1.32 C1 ATOM 41 N LYS 24 4.050 6.963 -5.509 1.00 0.90 C1 ATOM 42 HN LYS 24 3.760 6.296 -4.852 1.00 0.78 C1 ATOM 43 CA LYS 24 3.245 7.186 -6.745 1.00 1.09 C1 ATOM 44 HA LYS 24 3.859 7.685 -7.480 1.00 1.24 C1 ATOM 45 CB LYS 24 2.787 5.834 -7.307 1.00 1.32 C1 ATOM 46 HB1 LYS 24 2.116 5.997 -8.136 1.00 1.47 C1 ATOM 47 HB2 LYS 24 2.278 5.277 -6.534 1.00 1.34 C1 ATOM 48 CG LYS 24 4.005 5.041 -7.786 1.00 1.70 C1 ATOM 49 HG1 LYS 24 4.779 5.078 -7.034 1.00 1.99 C1 ATOM 50 HG2 LYS 24 4.375 5.470 -8.706 1.00 2.16 C1 ATOM 51 CD LYS 24 3.601 3.585 -8.027 1.00 2.09 C1 ATOM 52 HD1 LYS 24 2.895 3.538 -8.842 1.00 2.54 C1 ATOM 53 HD2 LYS 24 3.145 3.187 -7.132 1.00 2.38 C1 ATOM 54 CE LYS 24 4.840 2.760 -8.380 1.00 2.73 C1 ATOM 55 HE1 LYS 24 5.236 2.304 -7.484 1.00 3.14 C1 ATOM 56 HE2 LYS 24 5.588 3.404 -8.818 1.00 3.26 C1 ATOM 57 NZ LYS 24 4.466 1.697 -9.355 1.00 3.00 C1 ATOM 58 HZ1 LYS 24 3.653 1.162 -8.990 1.00 3.63 C1 ATOM 59 HZ2 LYS 24 5.272 1.054 -9.492 1.00 3.29 C1 ATOM 60 HZ3 LYS 24 4.211 2.134 -10.263 1.00 2.86 C1 ATOM 61 C LYS 24 2.029 8.071 -6.424 1.00 1.14 C1 ATOM 62 O LYS 24 2.075 9.274 -6.599 1.00 1.99 C1 ATOM 63 N TYR 25 0.944 7.493 -5.959 1.00 0.71 C1 ATOM 64 HN TYR 25 0.924 6.524 -5.825 1.00 1.04 C1 ATOM 65 CA TYR 25 -0.266 8.311 -5.634 1.00 0.84 C1 ATOM 66 HA TYR 25 0.024 9.124 -4.983 1.00 0.88 C1 ATOM 67 CB TYR 25 -0.877 8.892 -6.923 1.00 1.20 C1 ATOM 68 HB1 TYR 25 -0.263 9.710 -7.271 1.00 1.30 C1 ATOM 69 HB2 TYR 25 -1.871 9.258 -6.712 1.00 1.53 C1 ATOM 70 CG TYR 25 -0.955 7.831 -8.002 1.00 1.39 C1 ATOM 71 CD1 TYR 25 -2.149 7.080 -8.181 1.00 1.86 C1 ATOM 72 HD1 TYR 25 -3.004 7.266 -7.550 1.00 2.06 C1 ATOM 73 CD2 TYR 25 0.169 7.585 -8.840 1.00 1.52 C1 ATOM 74 HD2 TYR 25 1.076 8.155 -8.709 1.00 1.49 C1 ATOM 75 CE1 TYR 25 -2.219 6.086 -9.193 1.00 2.30 C1 ATOM 76 HE1 TYR 25 -3.127 5.517 -9.329 1.00 2.73 C1 ATOM 77 CE2 TYR 25 0.097 6.590 -9.852 1.00 2.02 C1 ATOM 78 HE2 TYR 25 0.951 6.404 -10.487 1.00 2.31 C1 ATOM 79 CZ TYR 25 -1.097 5.841 -10.028 1.00 2.35 C1 ATOM 80 OH TYR 25 -1.166 4.876 -11.012 1.00 2.92 C1 ATOM 81 HH TYR 25 -0.800 4.062 -10.657 1.00 3.06 C1 ATOM 82 C TYR 25 -1.301 7.439 -4.912 1.00 0.84 C1 ATOM 83 O TYR 25 -2.353 7.137 -5.442 1.00 1.40 C1 ATOM 84 N CYS 26 -1.009 7.038 -3.699 1.00 0.67 C1 ATOM 85 HN CYS 26 -0.156 7.299 -3.294 1.00 1.00 C1 ATOM 86 CA CYS 26 -1.970 6.189 -2.925 1.00 0.65 C1 ATOM 87 HA CYS 26 -1.541 5.958 -1.961 1.00 0.70 C1 ATOM 88 HB1 CYS 26 -4.123 6.329 -3.027 1.00 1.28 C1 ATOM 89 HB2 CYS 26 -3.283 7.842 -3.351 1.00 1.13 C1 ATOM 90 C CYS 26 -2.233 4.882 -3.686 1.00 0.57 C1 ATOM 91 O CYS 26 -3.323 4.342 -3.647 1.00 0.71 C1 ATOM 92 CB CYS 26 -3.293 6.956 -2.735 1.00 0.84 C1 ATOM 93 SG CYS 26 -3.493 7.441 -0.998 1.00 0.96 C1 ATOM 94 N VAL 27 -1.242 4.372 -4.374 1.00 0.46 C1 ATOM 95 HN VAL 27 -0.373 4.824 -4.389 1.00 0.51 C1 ATOM 96 CA VAL 27 -1.432 3.102 -5.137 1.00 0.44 C1 ATOM 97 HA VAL 27 -2.268 3.216 -5.812 1.00 0.46 C1 ATOM 98 CB VAL 27 -0.161 2.797 -5.946 1.00 0.54 C1 ATOM 99 HB VAL 27 0.027 3.613 -6.630 1.00 0.67 C1 ATOM 100 CG1 VAL 27 1.037 2.646 -5.005 1.00 0.57 C1 ATOM 101 HG11 VAL 27 1.935 2.974 -5.509 1.00 1.17 C1 ATOM 102 HG12 VAL 27 1.142 1.610 -4.720 1.00 1.02 C1 ATOM 103 HG13 VAL 27 0.880 3.249 -4.122 1.00 1.06 C1 ATOM 104 CG2 VAL 27 -0.348 1.501 -6.744 1.00 0.65 C1 ATOM 105 HG21 VAL 27 -1.027 1.679 -7.565 1.00 1.02 C1 ATOM 106 HG22 VAL 27 -0.756 0.737 -6.099 1.00 1.20 C1 ATOM 107 HG23 VAL 27 0.606 1.175 -7.130 1.00 1.25 C1 ATOM 108 C VAL 27 -1.730 1.959 -4.156 1.00 0.39 C1 ATOM 109 O VAL 27 -0.892 1.581 -3.359 1.00 0.39 C1 END end end segment name="C2 " chain @CNS_TOPPAR:protein-allhdg5-4.link coor ATOM 110 N PRO 21 3.662 5.646 0.707 1.00 1.28 C2 ATOM 111 CA PRO 21 4.939 6.216 1.170 1.00 1.76 C2 ATOM 112 HA PRO 21 4.901 6.433 2.225 1.00 2.11 C2 ATOM 113 CB PRO 21 5.956 5.104 0.896 1.00 2.68 C2 ATOM 114 HB1 PRO 21 6.120 4.522 1.788 1.00 3.18 C2 ATOM 115 HB2 PRO 21 6.888 5.533 0.552 1.00 2.97 C2 ATOM 116 CG PRO 21 5.339 4.210 -0.205 1.00 2.82 C2 ATOM 117 HG1 PRO 21 5.535 3.171 0.008 1.00 3.42 C2 ATOM 118 HG2 PRO 21 5.750 4.476 -1.170 1.00 3.10 C2 ATOM 119 CD PRO 21 3.821 4.468 -0.183 1.00 2.00 C2 ATOM 120 HD2 PRO 21 3.463 4.691 -1.179 1.00 2.15 C2 ATOM 121 HD1 PRO 21 3.299 3.618 0.227 1.00 2.16 C2 ATOM 122 C PRO 21 5.273 7.473 0.365 1.00 1.38 C2 ATOM 123 O PRO 21 5.587 8.510 0.919 1.00 2.08 C2 ATOM 124 N ILE 22 5.203 7.385 -0.939 1.00 1.12 C2 ATOM 125 HN ILE 22 4.946 6.536 -1.355 1.00 1.62 C2 ATOM 126 CA ILE 22 5.511 8.569 -1.793 1.00 1.27 C2 ATOM 127 HA ILE 22 6.460 8.987 -1.491 1.00 1.23 C2 ATOM 128 CB ILE 22 5.593 8.130 -3.265 1.00 1.91 C2 ATOM 129 HB ILE 22 6.363 7.378 -3.366 1.00 2.38 C2 ATOM 130 CG1 ILE 22 5.944 9.335 -4.144 1.00 2.52 C2 ATOM 131 HG11 ILE 22 5.322 10.174 -3.870 1.00 2.72 C2 ATOM 132 HG12 ILE 22 5.775 9.084 -5.181 1.00 2.60 C2 ATOM 133 CG2 ILE 22 4.254 7.540 -3.719 1.00 2.07 C2 ATOM 134 HG21 ILE 22 4.421 6.863 -4.544 1.00 2.52 C2 ATOM 135 HG22 ILE 22 3.598 8.337 -4.036 1.00 2.31 C2 ATOM 136 HG23 ILE 22 3.798 7.004 -2.901 1.00 2.25 C2 ATOM 137 CD1 ILE 22 7.414 9.705 -3.940 1.00 3.31 C2 ATOM 138 HD11 ILE 22 7.536 10.178 -2.977 1.00 3.88 C2 ATOM 139 HD12 ILE 22 7.725 10.387 -4.718 1.00 3.53 C2 ATOM 140 HD13 ILE 22 8.019 8.811 -3.982 1.00 3.39 C2 ATOM 141 C ILE 22 4.413 9.625 -1.609 1.00 1.30 C2 ATOM 142 O ILE 22 4.686 10.809 -1.545 1.00 1.84 C2 ATOM 143 N GLY 23 3.177 9.202 -1.519 1.00 0.98 C2 ATOM 144 HN GLY 23 2.986 8.242 -1.570 1.00 0.95 C2 ATOM 145 CA GLY 23 2.057 10.172 -1.334 1.00 1.15 C2 ATOM 146 HA1 GLY 23 2.441 11.087 -0.908 1.00 1.31 C2 ATOM 147 HA2 GLY 23 1.321 9.747 -0.666 1.00 1.29 C2 ATOM 148 C GLY 23 1.405 10.479 -2.684 1.00 1.08 C2 ATOM 149 O GLY 23 0.221 10.748 -2.763 1.00 1.32 C2 ATOM 150 N LYS 24 2.171 10.446 -3.745 1.00 0.90 C2 ATOM 151 HN LYS 24 3.122 10.231 -3.652 1.00 0.78 C2 ATOM 152 CA LYS 24 1.607 10.739 -5.095 1.00 1.09 C2 ATOM 153 HA LYS 24 1.173 11.728 -5.095 1.00 1.24 C2 ATOM 154 CB LYS 24 2.725 10.676 -6.138 1.00 1.32 C2 ATOM 155 HB1 LYS 24 2.297 10.522 -7.117 1.00 1.47 C2 ATOM 156 HB2 LYS 24 3.390 9.857 -5.902 1.00 1.34 C2 ATOM 157 CG LYS 24 3.508 11.990 -6.128 1.00 1.70 C2 ATOM 158 HG1 LYS 24 4.052 12.078 -5.199 1.00 1.99 C2 ATOM 159 HG2 LYS 24 2.822 12.819 -6.224 1.00 2.16 C2 ATOM 160 CD LYS 24 4.496 12.004 -7.296 1.00 2.09 C2 ATOM 161 HD1 LYS 24 5.019 11.061 -7.337 1.00 2.54 C2 ATOM 162 HD2 LYS 24 5.208 12.805 -7.156 1.00 2.38 C2 ATOM 163 CE LYS 24 3.735 12.220 -8.605 1.00 2.73 C2 ATOM 164 HE1 LYS 24 3.074 13.068 -8.501 1.00 3.14 C2 ATOM 165 HE2 LYS 24 3.155 11.338 -8.834 1.00 3.26 C2 ATOM 166 NZ LYS 24 4.704 12.477 -9.707 1.00 3.00 C2 ATOM 167 HZ1 LYS 24 5.273 13.317 -9.480 1.00 3.63 C2 ATOM 168 HZ2 LYS 24 4.185 12.639 -10.594 1.00 3.29 C2 ATOM 169 HZ3 LYS 24 5.332 11.656 -9.816 1.00 2.86 C2 ATOM 170 C LYS 24 0.527 9.710 -5.443 1.00 1.14 C2 ATOM 171 O LYS 24 0.792 8.527 -5.538 1.00 1.99 C2 ATOM 172 N TYR 25 -0.688 10.159 -5.640 1.00 0.71 C2 ATOM 173 HN TYR 25 -0.869 11.119 -5.561 1.00 1.04 C2 ATOM 174 CA TYR 25 -1.800 9.222 -5.990 1.00 0.84 C2 ATOM 175 HA TYR 25 -2.716 9.784 -6.102 1.00 0.88 C2 ATOM 176 CB TYR 25 -1.476 8.511 -7.308 1.00 1.20 C2 ATOM 177 HB1 TYR 25 -0.994 7.568 -7.099 1.00 1.30 C2 ATOM 178 HB2 TYR 25 -0.816 9.130 -7.898 1.00 1.53 C2 ATOM 179 CG TYR 25 -2.753 8.263 -8.075 1.00 1.39 C2 ATOM 180 CD1 TYR 25 -3.099 6.943 -8.471 1.00 1.86 C2 ATOM 181 HD1 TYR 25 -2.449 6.117 -8.223 1.00 2.06 C2 ATOM 182 CD2 TYR 25 -3.609 9.349 -8.401 1.00 1.52 C2 ATOM 183 HD2 TYR 25 -3.346 10.353 -8.100 1.00 1.49 C2 ATOM 184 CE1 TYR 25 -4.301 6.709 -9.192 1.00 2.30 C2 ATOM 185 HE1 TYR 25 -4.564 5.706 -9.493 1.00 2.73 C2 ATOM 186 CE2 TYR 25 -4.810 9.116 -9.123 1.00 2.02 C2 ATOM 187 HE2 TYR 25 -5.460 9.942 -9.371 1.00 2.31 C2 ATOM 188 CZ TYR 25 -5.156 7.796 -9.519 1.00 2.35 C2 ATOM 189 OH TYR 25 -6.323 7.570 -10.220 1.00 2.92 C2 ATOM 190 HH TYR 25 -6.094 7.137 -11.045 1.00 3.06 C2 ATOM 191 C TYR 25 -1.977 8.182 -4.881 1.00 0.84 C2 ATOM 192 O TYR 25 -1.268 8.189 -3.892 1.00 1.40 C2 ATOM 193 N CYS 26 -2.921 7.290 -5.043 1.00 0.67 C2 ATOM 194 HN CYS 26 -3.476 7.311 -5.851 1.00 1.00 C2 ATOM 195 CA CYS 26 -3.158 6.242 -4.008 1.00 0.65 C2 ATOM 196 HA CYS 26 -2.438 6.352 -3.210 1.00 0.70 C2 ATOM 197 HB1 CYS 26 -4.970 5.419 -3.198 1.00 1.28 C2 ATOM 198 HB2 CYS 26 -5.208 6.858 -4.187 1.00 1.13 C2 ATOM 199 C CYS 26 -3.005 4.858 -4.645 1.00 0.57 C2 ATOM 200 O CYS 26 -3.979 4.204 -4.972 1.00 0.71 C2 ATOM 201 CB CYS 26 -4.575 6.393 -3.446 1.00 0.84 C2 ATOM 202 SG CYS 26 -4.536 7.424 -1.957 1.00 0.96 C2 ATOM 203 N VAL 27 -1.788 4.410 -4.825 1.00 0.46 C2 ATOM 204 HN VAL 27 -1.023 4.959 -4.556 1.00 0.51 C2 ATOM 205 CA VAL 27 -1.562 3.071 -5.444 1.00 0.44 C2 ATOM 206 HA VAL 27 -2.252 2.940 -6.265 1.00 0.46 C2 ATOM 207 CB VAL 27 -0.121 2.995 -5.978 1.00 0.54 C2 ATOM 208 HB VAL 27 0.021 3.770 -6.718 1.00 0.67 C2 ATOM 209 CG1 VAL 27 0.880 3.207 -4.835 1.00 0.57 C2 ATOM 210 HG11 VAL 27 0.377 3.663 -3.995 1.00 1.17 C2 ATOM 211 HG12 VAL 27 1.677 3.853 -5.171 1.00 1.02 C2 ATOM 212 HG13 VAL 27 1.292 2.255 -4.533 1.00 1.06 C2 ATOM 213 CG2 VAL 27 0.120 1.626 -6.627 1.00 0.65 C2 ATOM 214 HG21 VAL 27 -0.530 1.514 -7.482 1.00 1.02 C2 ATOM 215 HG22 VAL 27 -0.089 0.846 -5.910 1.00 1.20 C2 ATOM 216 HG23 VAL 27 1.150 1.556 -6.946 1.00 1.25 C2 ATOM 217 C VAL 27 -1.811 1.974 -4.397 1.00 0.39 C2 ATOM 218 O VAL 27 -0.982 1.709 -3.547 1.00 0.39 C2 END end end {====>} {* read coordinates *} coor REMARK FILENAME="" REMARK DATE:17-Nov-94 11:25:21 created by user: abonvin ATOM 1 N PRO 21 3.562 5.657 0.620 1.00 1.28 C1 ATOM 2 CA PRO 21 4.815 6.266 1.108 1.00 1.76 C1 ATOM 3 HA PRO 21 4.707 6.618 2.120 1.00 2.11 C1 ATOM 4 CB PRO 21 5.815 5.105 1.057 1.00 2.68 C1 ATOM 5 HB1 PRO 21 5.882 4.629 2.023 1.00 3.18 C1 ATOM 6 HB2 PRO 21 6.788 5.467 0.751 1.00 2.97 C1 ATOM 7 CG PRO 21 5.267 4.097 0.016 1.00 2.82 C1 ATOM 8 HG1 PRO 21 5.365 3.090 0.390 1.00 3.42 C1 ATOM 9 HG2 PRO 21 5.804 4.201 -0.917 1.00 3.10 C1 ATOM 10 CD PRO 21 3.777 4.431 -0.189 1.00 2.00 C1 ATOM 11 HD2 PRO 21 3.575 4.622 -1.234 1.00 2.15 C1 ATOM 12 HD1 PRO 21 3.157 3.629 0.178 1.00 2.16 C1 ATOM 13 C PRO 21 5.271 7.399 0.171 1.00 1.38 C1 ATOM 14 O PRO 21 6.405 7.421 -0.267 1.00 2.08 C1 ATOM 15 N ILE 22 4.390 8.331 -0.141 1.00 1.12 C1 ATOM 16 HN ILE 22 3.489 8.276 0.227 1.00 1.62 C1 ATOM 17 CA ILE 22 4.730 9.482 -1.054 1.00 1.27 C1 ATOM 18 HA ILE 22 3.807 9.910 -1.418 1.00 1.23 C1 ATOM 19 CB ILE 22 5.496 10.565 -0.271 1.00 1.91 C1 ATOM 20 HB ILE 22 4.911 10.860 0.588 1.00 2.38 C1 ATOM 21 CG1 ILE 22 5.715 11.784 -1.172 1.00 2.52 C1 ATOM 22 HG11 ILE 22 4.898 11.865 -1.873 1.00 2.72 C1 ATOM 23 HG12 ILE 22 6.644 11.670 -1.713 1.00 2.60 C1 ATOM 24 CG2 ILE 22 6.853 10.038 0.206 1.00 2.07 C1 ATOM 25 HG21 ILE 22 7.333 9.497 -0.595 1.00 2.52 C1 ATOM 26 HG22 ILE 22 6.706 9.377 1.048 1.00 2.31 C1 ATOM 27 HG23 ILE 22 7.477 10.867 0.505 1.00 2.25 C1 ATOM 28 CD1 ILE 22 5.776 13.050 -0.315 1.00 3.31 C1 ATOM 29 HD11 ILE 22 5.380 13.884 -0.876 1.00 3.88 C1 ATOM 30 HD12 ILE 22 6.801 13.253 -0.044 1.00 3.53 C1 ATOM 31 HD13 ILE 22 5.188 12.907 0.580 1.00 3.39 C1 ATOM 32 C ILE 22 5.552 9.006 -2.267 1.00 1.30 C1 ATOM 33 O ILE 22 6.510 9.640 -2.669 1.00 1.84 C1 ATOM 34 N GLY 23 5.179 7.892 -2.843 1.00 0.98 C1 ATOM 35 HN GLY 23 4.405 7.400 -2.497 1.00 0.95 C1 ATOM 36 CA GLY 23 5.929 7.364 -4.021 1.00 1.15 C1 ATOM 37 HA1 GLY 23 6.062 6.299 -3.915 1.00 1.31 C1 ATOM 38 HA2 GLY 23 6.895 7.845 -4.074 1.00 1.29 C1 ATOM 39 C GLY 23 5.147 7.649 -5.304 1.00 1.08 C1 ATOM 40 O GLY 23 5.537 8.479 -6.104 1.00 1.32 C1 ATOM 41 N LYS 24 4.050 6.963 -5.509 1.00 0.90 C1 ATOM 42 HN LYS 24 3.760 6.296 -4.852 1.00 0.78 C1 ATOM 43 CA LYS 24 3.245 7.186 -6.745 1.00 1.09 C1 ATOM 44 HA LYS 24 3.859 7.685 -7.480 1.00 1.24 C1 ATOM 45 CB LYS 24 2.787 5.834 -7.307 1.00 1.32 C1 ATOM 46 HB1 LYS 24 2.116 5.997 -8.136 1.00 1.47 C1 ATOM 47 HB2 LYS 24 2.278 5.277 -6.534 1.00 1.34 C1 ATOM 48 CG LYS 24 4.005 5.041 -7.786 1.00 1.70 C1 ATOM 49 HG1 LYS 24 4.779 5.078 -7.034 1.00 1.99 C1 ATOM 50 HG2 LYS 24 4.375 5.470 -8.706 1.00 2.16 C1 ATOM 51 CD LYS 24 3.601 3.585 -8.027 1.00 2.09 C1 ATOM 52 HD1 LYS 24 2.895 3.538 -8.842 1.00 2.54 C1 ATOM 53 HD2 LYS 24 3.145 3.187 -7.132 1.00 2.38 C1 ATOM 54 CE LYS 24 4.840 2.760 -8.380 1.00 2.73 C1 ATOM 55 HE1 LYS 24 5.236 2.304 -7.484 1.00 3.14 C1 ATOM 56 HE2 LYS 24 5.588 3.404 -8.818 1.00 3.26 C1 ATOM 57 NZ LYS 24 4.466 1.697 -9.355 1.00 3.00 C1 ATOM 58 HZ1 LYS 24 3.653 1.162 -8.990 1.00 3.63 C1 ATOM 59 HZ2 LYS 24 5.272 1.054 -9.492 1.00 3.29 C1 ATOM 60 HZ3 LYS 24 4.211 2.134 -10.263 1.00 2.86 C1 ATOM 61 C LYS 24 2.029 8.071 -6.424 1.00 1.14 C1 ATOM 62 O LYS 24 2.075 9.274 -6.599 1.00 1.99 C1 ATOM 63 N TYR 25 0.944 7.493 -5.959 1.00 0.71 C1 ATOM 64 HN TYR 25 0.924 6.524 -5.825 1.00 1.04 C1 ATOM 65 CA TYR 25 -0.266 8.311 -5.634 1.00 0.84 C1 ATOM 66 HA TYR 25 0.024 9.124 -4.983 1.00 0.88 C1 ATOM 67 CB TYR 25 -0.877 8.892 -6.923 1.00 1.20 C1 ATOM 68 HB1 TYR 25 -0.263 9.710 -7.271 1.00 1.30 C1 ATOM 69 HB2 TYR 25 -1.871 9.258 -6.712 1.00 1.53 C1 ATOM 70 CG TYR 25 -0.955 7.831 -8.002 1.00 1.39 C1 ATOM 71 CD1 TYR 25 -2.149 7.080 -8.181 1.00 1.86 C1 ATOM 72 HD1 TYR 25 -3.004 7.266 -7.550 1.00 2.06 C1 ATOM 73 CD2 TYR 25 0.169 7.585 -8.840 1.00 1.52 C1 ATOM 74 HD2 TYR 25 1.076 8.155 -8.709 1.00 1.49 C1 ATOM 75 CE1 TYR 25 -2.219 6.086 -9.193 1.00 2.30 C1 ATOM 76 HE1 TYR 25 -3.127 5.517 -9.329 1.00 2.73 C1 ATOM 77 CE2 TYR 25 0.097 6.590 -9.852 1.00 2.02 C1 ATOM 78 HE2 TYR 25 0.951 6.404 -10.487 1.00 2.31 C1 ATOM 79 CZ TYR 25 -1.097 5.841 -10.028 1.00 2.35 C1 ATOM 80 OH TYR 25 -1.166 4.876 -11.012 1.00 2.92 C1 ATOM 81 HH TYR 25 -0.800 4.062 -10.657 1.00 3.06 C1 ATOM 82 C TYR 25 -1.301 7.439 -4.912 1.00 0.84 C1 ATOM 83 O TYR 25 -2.353 7.137 -5.442 1.00 1.40 C1 ATOM 84 N CYS 26 -1.009 7.038 -3.699 1.00 0.67 C1 ATOM 85 HN CYS 26 -0.156 7.299 -3.294 1.00 1.00 C1 ATOM 86 CA CYS 26 -1.970 6.189 -2.925 1.00 0.65 C1 ATOM 87 HA CYS 26 -1.541 5.958 -1.961 1.00 0.70 C1 ATOM 88 HB1 CYS 26 -4.123 6.329 -3.027 1.00 1.28 C1 ATOM 89 HB2 CYS 26 -3.283 7.842 -3.351 1.00 1.13 C1 ATOM 90 C CYS 26 -2.233 4.882 -3.686 1.00 0.57 C1 ATOM 91 O CYS 26 -3.323 4.342 -3.647 1.00 0.71 C1 ATOM 92 CB CYS 26 -3.293 6.956 -2.735 1.00 0.84 C1 ATOM 93 SG CYS 26 -3.493 7.441 -0.998 1.00 0.96 C1 ATOM 94 N VAL 27 -1.242 4.372 -4.374 1.00 0.46 C1 ATOM 95 HN VAL 27 -0.373 4.824 -4.389 1.00 0.51 C1 ATOM 96 CA VAL 27 -1.432 3.102 -5.137 1.00 0.44 C1 ATOM 97 HA VAL 27 -2.268 3.216 -5.812 1.00 0.46 C1 ATOM 98 CB VAL 27 -0.161 2.797 -5.946 1.00 0.54 C1 ATOM 99 HB VAL 27 0.027 3.613 -6.630 1.00 0.67 C1 ATOM 100 CG1 VAL 27 1.037 2.646 -5.005 1.00 0.57 C1 ATOM 101 HG11 VAL 27 1.935 2.974 -5.509 1.00 1.17 C1 ATOM 102 HG12 VAL 27 1.142 1.610 -4.720 1.00 1.02 C1 ATOM 103 HG13 VAL 27 0.880 3.249 -4.122 1.00 1.06 C1 ATOM 104 CG2 VAL 27 -0.348 1.501 -6.744 1.00 0.65 C1 ATOM 105 HG21 VAL 27 -1.027 1.679 -7.565 1.00 1.02 C1 ATOM 106 HG22 VAL 27 -0.756 0.737 -6.099 1.00 1.20 C1 ATOM 107 HG23 VAL 27 0.606 1.175 -7.130 1.00 1.25 C1 ATOM 108 C VAL 27 -1.730 1.959 -4.156 1.00 0.39 C1 ATOM 109 O VAL 27 -0.892 1.581 -3.359 1.00 0.39 C1 ATOM 110 N PRO 21 3.662 5.646 0.707 1.00 1.28 C2 ATOM 111 CA PRO 21 4.939 6.216 1.170 1.00 1.76 C2 ATOM 112 HA PRO 21 4.901 6.433 2.225 1.00 2.11 C2 ATOM 113 CB PRO 21 5.956 5.104 0.896 1.00 2.68 C2 ATOM 114 HB1 PRO 21 6.120 4.522 1.788 1.00 3.18 C2 ATOM 115 HB2 PRO 21 6.888 5.533 0.552 1.00 2.97 C2 ATOM 116 CG PRO 21 5.339 4.210 -0.205 1.00 2.82 C2 ATOM 117 HG1 PRO 21 5.535 3.171 0.008 1.00 3.42 C2 ATOM 118 HG2 PRO 21 5.750 4.476 -1.170 1.00 3.10 C2 ATOM 119 CD PRO 21 3.821 4.468 -0.183 1.00 2.00 C2 ATOM 120 HD2 PRO 21 3.463 4.691 -1.179 1.00 2.15 C2 ATOM 121 HD1 PRO 21 3.299 3.618 0.227 1.00 2.16 C2 ATOM 122 C PRO 21 5.273 7.473 0.365 1.00 1.38 C2 ATOM 123 O PRO 21 5.587 8.510 0.919 1.00 2.08 C2 ATOM 124 N ILE 22 5.203 7.385 -0.939 1.00 1.12 C2 ATOM 125 HN ILE 22 4.946 6.536 -1.355 1.00 1.62 C2 ATOM 126 CA ILE 22 5.511 8.569 -1.793 1.00 1.27 C2 ATOM 127 HA ILE 22 6.460 8.987 -1.491 1.00 1.23 C2 ATOM 128 CB ILE 22 5.593 8.130 -3.265 1.00 1.91 C2 ATOM 129 HB ILE 22 6.363 7.378 -3.366 1.00 2.38 C2 ATOM 130 CG1 ILE 22 5.944 9.335 -4.144 1.00 2.52 C2 ATOM 131 HG11 ILE 22 5.322 10.174 -3.870 1.00 2.72 C2 ATOM 132 HG12 ILE 22 5.775 9.084 -5.181 1.00 2.60 C2 ATOM 133 CG2 ILE 22 4.254 7.540 -3.719 1.00 2.07 C2 ATOM 134 HG21 ILE 22 4.421 6.863 -4.544 1.00 2.52 C2 ATOM 135 HG22 ILE 22 3.598 8.337 -4.036 1.00 2.31 C2 ATOM 136 HG23 ILE 22 3.798 7.004 -2.901 1.00 2.25 C2 ATOM 137 CD1 ILE 22 7.414 9.705 -3.940 1.00 3.31 C2 ATOM 138 HD11 ILE 22 7.536 10.178 -2.977 1.00 3.88 C2 ATOM 139 HD12 ILE 22 7.725 10.387 -4.718 1.00 3.53 C2 ATOM 140 HD13 ILE 22 8.019 8.811 -3.982 1.00 3.39 C2 ATOM 141 C ILE 22 4.413 9.625 -1.609 1.00 1.30 C2 ATOM 142 O ILE 22 4.686 10.809 -1.545 1.00 1.84 C2 ATOM 143 N GLY 23 3.177 9.202 -1.519 1.00 0.98 C2 ATOM 144 HN GLY 23 2.986 8.242 -1.570 1.00 0.95 C2 ATOM 145 CA GLY 23 2.057 10.172 -1.334 1.00 1.15 C2 ATOM 146 HA1 GLY 23 2.441 11.087 -0.908 1.00 1.31 C2 ATOM 147 HA2 GLY 23 1.321 9.747 -0.666 1.00 1.29 C2 ATOM 148 C GLY 23 1.405 10.479 -2.684 1.00 1.08 C2 ATOM 149 O GLY 23 0.221 10.748 -2.763 1.00 1.32 C2 ATOM 150 N LYS 24 2.171 10.446 -3.745 1.00 0.90 C2 ATOM 151 HN LYS 24 3.122 10.231 -3.652 1.00 0.78 C2 ATOM 152 CA LYS 24 1.607 10.739 -5.095 1.00 1.09 C2 ATOM 153 HA LYS 24 1.173 11.728 -5.095 1.00 1.24 C2 ATOM 154 CB LYS 24 2.725 10.676 -6.138 1.00 1.32 C2 ATOM 155 HB1 LYS 24 2.297 10.522 -7.117 1.00 1.47 C2 ATOM 156 HB2 LYS 24 3.390 9.857 -5.902 1.00 1.34 C2 ATOM 157 CG LYS 24 3.508 11.990 -6.128 1.00 1.70 C2 ATOM 158 HG1 LYS 24 4.052 12.078 -5.199 1.00 1.99 C2 ATOM 159 HG2 LYS 24 2.822 12.819 -6.224 1.00 2.16 C2 ATOM 160 CD LYS 24 4.496 12.004 -7.296 1.00 2.09 C2 ATOM 161 HD1 LYS 24 5.019 11.061 -7.337 1.00 2.54 C2 ATOM 162 HD2 LYS 24 5.208 12.805 -7.156 1.00 2.38 C2 ATOM 163 CE LYS 24 3.735 12.220 -8.605 1.00 2.73 C2 ATOM 164 HE1 LYS 24 3.074 13.068 -8.501 1.00 3.14 C2 ATOM 165 HE2 LYS 24 3.155 11.338 -8.834 1.00 3.26 C2 ATOM 166 NZ LYS 24 4.704 12.477 -9.707 1.00 3.00 C2 ATOM 167 HZ1 LYS 24 5.273 13.317 -9.480 1.00 3.63 C2 ATOM 168 HZ2 LYS 24 4.185 12.639 -10.594 1.00 3.29 C2 ATOM 169 HZ3 LYS 24 5.332 11.656 -9.816 1.00 2.86 C2 ATOM 170 C LYS 24 0.527 9.710 -5.443 1.00 1.14 C2 ATOM 171 O LYS 24 0.792 8.527 -5.538 1.00 1.99 C2 ATOM 172 N TYR 25 -0.688 10.159 -5.640 1.00 0.71 C2 ATOM 173 HN TYR 25 -0.869 11.119 -5.561 1.00 1.04 C2 ATOM 174 CA TYR 25 -1.800 9.222 -5.990 1.00 0.84 C2 ATOM 175 HA TYR 25 -2.716 9.784 -6.102 1.00 0.88 C2 ATOM 176 CB TYR 25 -1.476 8.511 -7.308 1.00 1.20 C2 ATOM 177 HB1 TYR 25 -0.994 7.568 -7.099 1.00 1.30 C2 ATOM 178 HB2 TYR 25 -0.816 9.130 -7.898 1.00 1.53 C2 ATOM 179 CG TYR 25 -2.753 8.263 -8.075 1.00 1.39 C2 ATOM 180 CD1 TYR 25 -3.099 6.943 -8.471 1.00 1.86 C2 ATOM 181 HD1 TYR 25 -2.449 6.117 -8.223 1.00 2.06 C2 ATOM 182 CD2 TYR 25 -3.609 9.349 -8.401 1.00 1.52 C2 ATOM 183 HD2 TYR 25 -3.346 10.353 -8.100 1.00 1.49 C2 ATOM 184 CE1 TYR 25 -4.301 6.709 -9.192 1.00 2.30 C2 ATOM 185 HE1 TYR 25 -4.564 5.706 -9.493 1.00 2.73 C2 ATOM 186 CE2 TYR 25 -4.810 9.116 -9.123 1.00 2.02 C2 ATOM 187 HE2 TYR 25 -5.460 9.942 -9.371 1.00 2.31 C2 ATOM 188 CZ TYR 25 -5.156 7.796 -9.519 1.00 2.35 C2 ATOM 189 OH TYR 25 -6.323 7.570 -10.220 1.00 2.92 C2 ATOM 190 HH TYR 25 -6.094 7.137 -11.045 1.00 3.06 C2 ATOM 191 C TYR 25 -1.977 8.182 -4.881 1.00 0.84 C2 ATOM 192 O TYR 25 -1.268 8.189 -3.892 1.00 1.40 C2 ATOM 193 N CYS 26 -2.921 7.290 -5.043 1.00 0.67 C2 ATOM 194 HN CYS 26 -3.476 7.311 -5.851 1.00 1.00 C2 ATOM 195 CA CYS 26 -3.158 6.242 -4.008 1.00 0.65 C2 ATOM 196 HA CYS 26 -2.438 6.352 -3.210 1.00 0.70 C2 ATOM 197 HB1 CYS 26 -4.970 5.419 -3.198 1.00 1.28 C2 ATOM 198 HB2 CYS 26 -5.208 6.858 -4.187 1.00 1.13 C2 ATOM 199 C CYS 26 -3.005 4.858 -4.645 1.00 0.57 C2 ATOM 200 O CYS 26 -3.979 4.204 -4.972 1.00 0.71 C2 ATOM 201 CB CYS 26 -4.575 6.393 -3.446 1.00 0.84 C2 ATOM 202 SG CYS 26 -4.536 7.424 -1.957 1.00 0.96 C2 ATOM 203 N VAL 27 -1.788 4.410 -4.825 1.00 0.46 C2 ATOM 204 HN VAL 27 -1.023 4.959 -4.556 1.00 0.51 C2 ATOM 205 CA VAL 27 -1.562 3.071 -5.444 1.00 0.44 C2 ATOM 206 HA VAL 27 -2.252 2.940 -6.265 1.00 0.46 C2 ATOM 207 CB VAL 27 -0.121 2.995 -5.978 1.00 0.54 C2 ATOM 208 HB VAL 27 0.021 3.770 -6.718 1.00 0.67 C2 ATOM 209 CG1 VAL 27 0.880 3.207 -4.835 1.00 0.57 C2 ATOM 210 HG11 VAL 27 0.377 3.663 -3.995 1.00 1.17 C2 ATOM 211 HG12 VAL 27 1.677 3.853 -5.171 1.00 1.02 C2 ATOM 212 HG13 VAL 27 1.292 2.255 -4.533 1.00 1.06 C2 ATOM 213 CG2 VAL 27 0.120 1.626 -6.627 1.00 0.65 C2 ATOM 214 HG21 VAL 27 -0.530 1.514 -7.482 1.00 1.02 C2 ATOM 215 HG22 VAL 27 -0.089 0.846 -5.910 1.00 1.20 C2 ATOM 216 HG23 VAL 27 1.150 1.556 -6.946 1.00 1.25 C2 ATOM 217 C VAL 27 -1.811 1.974 -4.397 1.00 0.39 C2 ATOM 218 O VAL 27 -0.982 1.709 -3.547 1.00 0.39 C2 END delete sele=(not(known)) end {====>} {* set up NOE restraints *} evaluate ($ncons = 600) noe reset end noe {* set up NOE restraints *} nres $ncons class noe set echo=off end set wrnlev=0 end ASSIGN ( resid 21 and name HA ) ( resid 22 and name HG2# ) 4.55 0.00 0.00 ASSIGN ( resid 21 and name HA ) ( resid 22 and name HN ) 3.03 0.00 0.00 ASSIGN ( resid 21 and name HB1 ) ( resid 22 and name HN ) 4.19 0.00 0.00 ASSIGN ( resid 21 and name HB2 ) ( resid 22 and name HA ) 4.45 0.00 0.00 ASSIGN ( resid 21 and name HB2 ) ( resid 22 and name HB ) 4.75 0.00 0.00 ASSIGN ( resid 21 and name HB2 ) ( resid 22 and name HG2# ) 4.65 0.00 0.00 ASSIGN ( resid 21 and name HB2 ) ( resid 22 and name HN ) 3.21 0.00 0.00 ASSIGN ( resid 21 and name HB2 ) ( resid 23 and name HN ) 4.74 0.00 0.00 ASSIGN ( resid 21 and name HD1 ) ( resid 22 and name HN ) 4.01 0.00 0.00 ASSIGN ( resid 21 and name HD2 ) ( resid 22 and name HG2# ) 3.79 0.00 0.00 ASSIGN ( resid 21 and name HD2 ) ( resid 22 and name HN ) 2.64 0.00 0.00 ASSIGN ( resid 21 and name HD2 ) ( resid 23 and name HA1 ) 4.47 0.00 0.00 ASSIGN ( resid 21 and name HD2 ) ( resid 23 and name HN ) 3.33 0.00 0.00 ASSIGN ( resid 21 and name HD2 ) ( resid 24 and name HN ) 4.42 0.00 0.00 ASSIGN ( resid 21 and name HD2 ) ( resid 27 and name HG1# ) 4.53 0.00 0.00 ASSIGN ( resid 21 and name HG1 ) ( resid 22 and name HN ) 4.07 0.00 0.00 ASSIGN ( resid 21 and name HG2 ) ( resid 22 and name HB ) 4.13 0.00 0.00 ASSIGN ( resid 21 and name HG2 ) ( resid 22 and name HG2# ) 4.52 0.00 0.00 ASSIGN ( resid 21 and name HG2 ) ( resid 22 and name HN ) 2.49 0.00 0.00 ASSIGN ( resid 21 and name HG2 ) ( resid 23 and name HA1 ) 4.11 0.00 0.00 ASSIGN ( resid 21 and name HG2 ) ( resid 23 and name HN ) 4.12 0.00 0.00 ASSIGN ( resid 22 and name HA ) ( resid 23 and name HN ) 3.03 0.00 0.00 ASSIGN ( resid 22 and name HA ) ( resid 24 and name HN ) 4.45 0.00 0.00 ASSIGN ( resid 22 and name HB ) ( resid 23 and name HN ) 4.18 0.00 0.00 ASSIGN ( resid 22 and name HB ) ( resid 24 and name HN ) 4.82 0.00 0.00 ASSIGN ( resid 22 and name HD1# ) ( resid 24 and name HD1 ) 4.89 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 22 and name HG2# ) 3.17 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 23 and name HA1 ) 4.66 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 23 and name HN ) 4.06 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 24 and name HB1 ) 4.98 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 24 and name HB2 ) 3.17 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 24 and name HD1 ) 4.03 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 24 and name HD2 ) 4.72 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 24 and name HG1 ) 2.97 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 24 and name HG2 ) 4.86 0.00 0.00 ASSIGN ( resid 22 and name HG11 ) ( resid 24 and name HN ) 2.48 0.00 0.00 ASSIGN ( resid 22 and name HG12 ) ( resid 24 and name HB1 ) 4.75 0.00 0.00 ASSIGN ( resid 22 and name HG12 ) ( resid 24 and name HB2 ) 2.93 0.00 0.00 ASSIGN ( resid 22 and name HG12 ) ( resid 24 and name HD1 ) 3.39 0.00 0.00 ASSIGN ( resid 22 and name HG12 ) ( resid 24 and name HD2 ) 4.77 0.00 0.00 ASSIGN ( resid 22 and name HG12 ) ( resid 24 and name HG1 ) 3.87 0.00 0.00 ASSIGN ( resid 22 and name HG12 ) ( resid 24 and name HN ) 3.66 0.00 0.00 ASSIGN ( resid 22 and name HG2# ) ( resid 23 and name HN ) 2.57 0.00 0.00 ASSIGN ( resid 22 and name HG2# ) ( resid 24 and name HB2 ) 3.18 0.00 0.00 ASSIGN ( resid 22 and name HG2# ) ( resid 24 and name HN ) 2.65 0.00 0.00 ASSIGN ( resid 22 and name HN ) ( resid 23 and name HN ) 2.76 0.00 0.00 ASSIGN ( resid 23 and name HA1 ) ( resid 24 and name HA ) 4.42 0.00 0.00 ASSIGN ( resid 23 and name HA1 ) ( resid 24 and name HG1 ) 3.91 0.00 0.00 ASSIGN ( resid 23 and name HA1 ) ( resid 24 and name HN ) 2.65 0.00 0.00 ASSIGN ( resid 23 and name HA2 ) ( resid 24 and name HN ) 3.55 0.00 0.00 ASSIGN ( resid 23 and name HN ) ( resid 24 and name HN ) 2.77 0.00 0.00 ASSIGN ( resid 24 and name HA ) ( resid 25 and name HA ) 4.61 0.00 0.00 ASSIGN ( resid 24 and name HA ) ( resid 25 and name HB2 ) 4.73 0.00 0.00 ASSIGN ( resid 24 and name HA ) ( resid 25 and name HD# ) 3.85 0.00 0.00 ASSIGN ( resid 24 and name HA ) ( resid 25 and name HE# ) 5.45 0.00 0.00 ASSIGN ( resid 24 and name HA ) ( resid 25 and name HN ) 2.43 0.00 0.00 ASSIGN ( resid 24 and name HB1 ) ( resid 25 and name HB1 ) 4.46 0.00 0.00 ASSIGN ( resid 24 and name HB1 ) ( resid 25 and name HB2 ) 3.88 0.00 0.00 ASSIGN ( resid 24 and name HB1 ) ( resid 25 and name HD# ) 3.09 0.00 0.00 ASSIGN ( resid 24 and name HB1 ) ( resid 25 and name HE# ) 3.34 0.00 0.00 ASSIGN ( resid 24 and name HB1 ) ( resid 25 and name HN ) 2.90 0.00 0.00 ASSIGN ( resid 24 and name HB1 ) ( resid 27 and name HB ) 3.93 0.00 0.00 ASSIGN ( resid 24 and name HB2 ) ( resid 25 and name HD# ) 4.70 0.00 0.00 ASSIGN ( resid 24 and name HB2 ) ( resid 25 and name HE# ) 5.32 0.00 0.00 ASSIGN ( resid 24 and name HB2 ) ( resid 25 and name HN ) 2.21 0.00 0.00 ASSIGN ( resid 24 and name HB2 ) ( resid 27 and name HB ) 3.14 0.00 0.00 ASSIGN ( resid 24 and name HB2 ) ( resid 27 and name HG1# ) 3.32 0.00 0.00 ASSIGN ( resid 24 and name HB2 ) ( resid 27 and name HN ) 3.85 0.00 0.00 ASSIGN ( resid 24 and name HD1 ) ( resid 25 and name HE# ) 4.79 0.00 0.00 ASSIGN ( resid 24 and name HD1 ) ( resid 27 and name HB ) 4.06 0.00 0.00 ASSIGN ( resid 24 and name HD1 ) ( resid 27 and name HG1# ) 4.56 0.00 0.00 ASSIGN ( resid 24 and name HD1 ) ( resid 27 and name HG2# ) 4.72 0.00 0.00 ASSIGN ( resid 24 and name HD2 ) ( resid 25 and name HN ) 4.68 0.00 0.00 ASSIGN ( resid 24 and name HD2 ) ( resid 27 and name HB ) 3.58 0.00 0.00 ASSIGN ( resid 24 and name HD2 ) ( resid 27 and name HG1# ) 2.72 0.00 0.00 ASSIGN ( resid 24 and name HD2 ) ( resid 27 and name HG2# ) 4.21 0.00 0.00 ASSIGN ( resid 24 and name HG1 ) ( resid 24 and name HD2 ) 2.44 0.00 0.00 ASSIGN ( resid 24 and name HG1 ) ( resid 24 and name HE2 ) 2.85 0.00 0.00 ASSIGN ( resid 24 and name HG1 ) ( resid 25 and name HN ) 4.56 0.00 0.00 ASSIGN ( resid 24 and name HG2 ) ( resid 25 and name HD# ) 5.28 0.00 0.00 ASSIGN ( resid 24 and name HG2 ) ( resid 25 and name HE# ) 4.98 0.00 0.00 ASSIGN ( resid 24 and name HG2 ) ( resid 25 and name HN ) 4.32 0.00 0.00 ASSIGN ( resid 24 and name HN ) ( resid 25 and name HN ) 3.33 0.00 0.00 ASSIGN ( resid 24 and name HN ) ( resid 26 and name HN ) 4.83 0.00 0.00 ASSIGN ( resid 24 and name HN ) ( resid 27 and name HG1# ) 4.72 0.00 0.00 ASSIGN ( resid 24 and name HN ) ( resid 27 and name HN ) 4.89 0.00 0.00 ASSIGN ( resid 25 and name HA ) ( resid 26 and name HA ) 4.57 0.00 0.00 ASSIGN ( resid 25 and name HA ) ( resid 26 and name HB2 ) 4.07 0.00 0.00 ASSIGN ( resid 25 and name HA ) ( resid 26 and name HN ) 2.54 0.00 0.00 ASSIGN ( resid 25 and name HA ) ( resid 27 and name HN ) 4.69 0.00 0.00 ASSIGN ( resid 25 and name HB1 ) ( resid 26 and name HA ) 4.79 0.00 0.00 ASSIGN ( resid 25 and name HB1 ) ( resid 26 and name HN ) 3.11 0.00 0.00 ASSIGN ( resid 25 and name HB1 ) ( resid 27 and name HB ) 4.38 0.00 0.00 ASSIGN ( resid 25 and name HB1 ) ( resid 27 and name HN ) 4.04 0.00 0.00 ASSIGN ( resid 25 and name HB2 ) ( resid 26 and name HB2 ) 4.34 0.00 0.00 ASSIGN ( resid 25 and name HB2 ) ( resid 26 and name HN ) 4.01 0.00 0.00 ASSIGN ( resid 25 and name HD# ) ( resid 26 and name HB2 ) 4.92 0.00 0.00 ASSIGN ( resid 25 and name HD# ) ( resid 26 and name HN ) 3.47 0.00 0.00 ASSIGN ( resid 25 and name HD# ) ( resid 26 and name HN ) 3.47 0.00 0.00 ASSIGN ( resid 25 and name HD# ) ( resid 27 and name HA ) 4.46 0.00 0.00 ASSIGN ( resid 25 and name HD# ) ( resid 27 and name HB ) 4.45 0.00 0.00 ASSIGN ( resid 25 and name HD# ) ( resid 27 and name HN ) 4.78 0.00 0.00 ASSIGN ( resid 25 and name HE# ) ( resid 26 and name HN ) 4.88 0.00 0.00 ASSIGN ( resid 25 and name HE# ) ( resid 27 and name HA ) 5.00 0.00 0.00 ASSIGN ( resid 25 and name HN ) ( resid 26 and name HN ) 3.18 0.00 0.00 ASSIGN ( resid 25 and name HN ) ( resid 27 and name HB ) 3.53 0.00 0.00 ASSIGN ( resid 25 and name HN ) ( resid 27 and name HG1# ) 4.38 0.00 0.00 ASSIGN ( resid 25 and name HN ) ( resid 27 and name HN ) 2.89 0.00 0.00 ASSIGN ( resid 26 and name HA ) ( resid 27 and name HN ) 2.58 0.00 0.00 ASSIGN ( resid 26 and name HB1 ) ( resid 27 and name HN ) 4.23 0.00 0.00 ASSIGN ( resid 26 and name HB2 ) ( resid 27 and name HN ) 4.45 0.00 0.00 ASSIGN ( resid 26 and name HN ) ( resid 27 and name HN ) 2.97 0.00 0.00 set echo=true end set wrnlev=5 end {* parameters for NOE energy term *} averaging * R-6 potential * square sqconstant * 1. sqexponent * 2 scale * 50 {* turn ON ensemble averaging *} ensemble reset on end end {====>} {* keep molecules from "seeing" each other (really) *} igroup evaluate ($ncount = 0) while ($ncount < $copies) loop INTERAC evaluate ($ncount = $ncount + 1) evaluate ($chainname = "C"+encode($ncount)) interaction ( segid $chainname ) ( segid $chainname ) end loop INTERAC end {====>} {* define energy terms *} flags exclude * include bond angle improper vdw noe end {====>} {* analysis *} energy end print threshold=0.2 noe evaluate ($rms_noe=$rms) evaluate ($violations_noe=$violations) {====>} {* occupancy refinement *} noe ensemble occupancy=on end end do (q = 0.2) (segid C1) do (q = 0.8) (segid C2) {====>} {* analysis *} energy end print threshold=0.2 noe evaluate ($rms_noe=$rms) evaluate ($violations_noe=$violations) stop