USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 136 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 152:sc= 0.00239 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 21.501 -3.431 -1.460 1.00 0.00 N ATOM 2 CA ARG A 1 22.572 -3.060 -0.493 1.00 0.00 C ATOM 3 C ARG A 1 22.247 -1.706 0.127 1.00 0.00 C ATOM 4 O ARG A 1 21.903 -0.755 -0.576 1.00 0.00 O ATOM 5 CB ARG A 1 23.916 -2.990 -1.226 1.00 0.00 C ATOM 6 CG ARG A 1 25.064 -2.986 -0.206 1.00 0.00 C ATOM 7 CD ARG A 1 25.481 -4.426 0.112 1.00 0.00 C ATOM 8 NE ARG A 1 26.361 -4.937 -0.932 1.00 0.00 N ATOM 9 CZ ARG A 1 27.653 -4.623 -0.957 1.00 0.00 C ATOM 10 NH1 ARG A 1 28.153 -3.845 -0.035 1.00 0.00 N ATOM 11 NH2 ARG A 1 28.421 -5.093 -1.901 1.00 0.00 N ATOM 0 H1 ARG A 1 21.898 -4.047 -2.198 1.00 0.00 H new ATOM 0 H2 ARG A 1 20.741 -3.936 -0.960 1.00 0.00 H new ATOM 0 H3 ARG A 1 21.115 -2.570 -1.898 1.00 0.00 H new ATOM 0 HA ARG A 1 22.632 -3.810 0.296 1.00 0.00 H new ATOM 0 HB2 ARG A 1 24.018 -3.841 -1.899 1.00 0.00 H new ATOM 0 HB3 ARG A 1 23.960 -2.091 -1.840 1.00 0.00 H new ATOM 0 HG2 ARG A 1 25.914 -2.431 -0.603 1.00 0.00 H new ATOM 0 HG3 ARG A 1 24.750 -2.479 0.706 1.00 0.00 H new ATOM 0 HD2 ARG A 1 25.989 -4.461 1.076 1.00 0.00 H new ATOM 0 HD3 ARG A 1 24.597 -5.059 0.195 1.00 0.00 H new ATOM 0 HE ARG A 1 25.979 -5.546 -1.656 1.00 0.00 H new ATOM 0 HH11 ARG A 1 27.553 -3.479 0.704 1.00 0.00 H new ATOM 0 HH12 ARG A 1 29.144 -3.604 -0.054 1.00 0.00 H new ATOM 0 HH21 ARG A 1 28.031 -5.702 -2.620 1.00 0.00 H new ATOM 0 HH22 ARG A 1 29.412 -4.852 -1.920 1.00 0.00 H new ATOM 27 N GLY A 2 22.359 -1.625 1.449 1.00 0.00 N ATOM 28 CA GLY A 2 22.074 -0.380 2.155 1.00 0.00 C ATOM 29 C GLY A 2 20.716 0.180 1.747 1.00 0.00 C ATOM 30 O GLY A 2 20.593 1.360 1.421 1.00 0.00 O ATOM 0 H GLY A 2 22.643 -2.399 2.049 1.00 0.00 H new ATOM 0 HA2 GLY A 2 22.091 -0.556 3.231 1.00 0.00 H new ATOM 0 HA3 GLY A 2 22.853 0.351 1.939 1.00 0.00 H new ATOM 34 N GLY A 3 19.697 -0.674 1.770 1.00 0.00 N ATOM 35 CA GLY A 3 18.351 -0.254 1.400 1.00 0.00 C ATOM 36 C GLY A 3 17.339 -1.362 1.674 1.00 0.00 C ATOM 37 O GLY A 3 17.197 -2.293 0.881 1.00 0.00 O ATOM 0 H GLY A 3 19.777 -1.655 2.039 1.00 0.00 H new ATOM 0 HA2 GLY A 3 18.078 0.640 1.961 1.00 0.00 H new ATOM 0 HA3 GLY A 3 18.327 0.013 0.343 1.00 0.00 H new ATOM 41 N ARG A 4 16.640 -1.254 2.799 1.00 0.00 N ATOM 42 CA ARG A 4 15.642 -2.256 3.169 1.00 0.00 C ATOM 43 C ARG A 4 14.263 -1.855 2.655 1.00 0.00 C ATOM 44 O ARG A 4 13.832 -0.715 2.825 1.00 0.00 O ATOM 45 CB ARG A 4 15.593 -2.407 4.691 1.00 0.00 C ATOM 46 CG ARG A 4 16.951 -2.901 5.197 1.00 0.00 C ATOM 47 CD ARG A 4 16.850 -3.236 6.688 1.00 0.00 C ATOM 48 NE ARG A 4 16.149 -4.505 6.875 1.00 0.00 N ATOM 49 CZ ARG A 4 14.844 -4.546 7.138 1.00 0.00 C ATOM 50 NH1 ARG A 4 14.158 -3.441 7.238 1.00 0.00 N ATOM 51 NH2 ARG A 4 14.250 -5.697 7.295 1.00 0.00 N ATOM 0 H ARG A 4 16.743 -0.490 3.467 1.00 0.00 H new ATOM 0 HA ARG A 4 15.925 -3.206 2.717 1.00 0.00 H new ATOM 0 HB2 ARG A 4 15.345 -1.452 5.154 1.00 0.00 H new ATOM 0 HB3 ARG A 4 14.810 -3.111 4.973 1.00 0.00 H new ATOM 0 HG2 ARG A 4 17.261 -3.782 4.636 1.00 0.00 H new ATOM 0 HG3 ARG A 4 17.711 -2.136 5.036 1.00 0.00 H new ATOM 0 HD2 ARG A 4 17.848 -3.296 7.123 1.00 0.00 H new ATOM 0 HD3 ARG A 4 16.321 -2.440 7.212 1.00 0.00 H new ATOM 0 HE ARG A 4 16.671 -5.378 6.802 1.00 0.00 H new ATOM 0 HH11 ARG A 4 14.621 -2.540 7.115 1.00 0.00 H new ATOM 0 HH12 ARG A 4 13.159 -3.478 7.440 1.00 0.00 H new ATOM 0 HH21 ARG A 4 14.785 -6.562 7.216 1.00 0.00 H new ATOM 0 HH22 ARG A 4 13.251 -5.732 7.497 1.00 0.00 H new ATOM 65 N LEU A 5 13.574 -2.803 2.025 1.00 0.00 N ATOM 66 CA LEU A 5 12.243 -2.543 1.489 1.00 0.00 C ATOM 67 C LEU A 5 11.418 -3.825 1.491 1.00 0.00 C ATOM 68 O LEU A 5 11.701 -4.754 0.734 1.00 0.00 O ATOM 69 CB LEU A 5 12.350 -2.000 0.060 1.00 0.00 C ATOM 70 CG LEU A 5 13.414 -2.793 -0.721 1.00 0.00 C ATOM 71 CD1 LEU A 5 12.917 -3.066 -2.143 1.00 0.00 C ATOM 72 CD2 LEU A 5 14.716 -1.986 -0.791 1.00 0.00 C ATOM 0 H LEU A 5 13.914 -3.753 1.874 1.00 0.00 H new ATOM 0 HA LEU A 5 11.751 -1.801 2.118 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.385 -2.077 -0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.614 -0.943 0.082 1.00 0.00 H new ATOM 0 HG LEU A 5 13.596 -3.738 -0.209 1.00 0.00 H new ATOM 0 HD11 LEU A 5 13.674 -3.627 -2.691 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.995 -3.645 -2.101 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.728 -2.120 -2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 5 15.465 -2.552 -1.345 1.00 0.00 H new ATOM 0 HD22 LEU A 5 14.530 -1.038 -1.297 1.00 0.00 H new ATOM 0 HD23 LEU A 5 15.079 -1.793 0.218 1.00 0.00 H new ATOM 84 N CYS A 6 10.401 -3.874 2.349 1.00 0.00 N ATOM 85 CA CYS A 6 9.548 -5.057 2.443 1.00 0.00 C ATOM 86 C CYS A 6 8.129 -4.749 1.980 1.00 0.00 C ATOM 87 O CYS A 6 7.475 -3.846 2.499 1.00 0.00 O ATOM 88 CB CYS A 6 9.513 -5.567 3.885 1.00 0.00 C ATOM 89 SG CYS A 6 11.195 -5.948 4.436 1.00 0.00 S ATOM 0 H CYS A 6 10.149 -3.116 2.984 1.00 0.00 H new ATOM 0 HA CYS A 6 9.967 -5.825 1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.068 -4.815 4.537 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.887 -6.457 3.951 1.00 0.00 H new ATOM 94 N TYR A 7 7.660 -5.517 1.001 1.00 0.00 N ATOM 95 CA TYR A 7 6.314 -5.334 0.471 1.00 0.00 C ATOM 96 C TYR A 7 5.349 -6.326 1.110 1.00 0.00 C ATOM 97 O TYR A 7 5.685 -7.497 1.293 1.00 0.00 O ATOM 98 CB TYR A 7 6.324 -5.528 -1.042 1.00 0.00 C ATOM 99 CG TYR A 7 7.117 -4.408 -1.655 1.00 0.00 C ATOM 100 CD1 TYR A 7 6.587 -3.115 -1.673 1.00 0.00 C ATOM 101 CD2 TYR A 7 8.384 -4.657 -2.185 1.00 0.00 C ATOM 102 CE1 TYR A 7 7.326 -2.068 -2.226 1.00 0.00 C ATOM 103 CE2 TYR A 7 9.126 -3.610 -2.736 1.00 0.00 C ATOM 104 CZ TYR A 7 8.598 -2.312 -2.758 1.00 0.00 C ATOM 105 OH TYR A 7 9.331 -1.278 -3.302 1.00 0.00 O ATOM 0 H TYR A 7 8.190 -6.269 0.560 1.00 0.00 H new ATOM 0 HA TYR A 7 5.982 -4.323 0.705 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.766 -6.491 -1.299 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.306 -5.530 -1.431 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.607 -2.926 -1.260 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.790 -5.658 -2.169 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.916 -1.069 -2.244 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.107 -3.801 -3.145 1.00 0.00 H new ATOM 0 HH TYR A 7 10.191 -1.621 -3.624 1.00 0.00 H new ATOM 115 N CYS A 8 4.155 -5.852 1.457 1.00 0.00 N ATOM 116 CA CYS A 8 3.152 -6.710 2.082 1.00 0.00 C ATOM 117 C CYS A 8 1.893 -6.791 1.225 1.00 0.00 C ATOM 118 O CYS A 8 1.176 -5.805 1.053 1.00 0.00 O ATOM 119 CB CYS A 8 2.802 -6.178 3.478 1.00 0.00 C ATOM 120 SG CYS A 8 3.843 -6.996 4.716 1.00 0.00 S ATOM 0 H CYS A 8 3.860 -4.886 1.317 1.00 0.00 H new ATOM 0 HA CYS A 8 3.569 -7.713 2.173 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.953 -5.099 3.516 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.749 -6.360 3.695 1.00 0.00 H new ATOM 125 N ARG A 9 1.631 -7.984 0.697 1.00 0.00 N ATOM 126 CA ARG A 9 0.457 -8.211 -0.138 1.00 0.00 C ATOM 127 C ARG A 9 -0.547 -9.092 0.602 1.00 0.00 C ATOM 128 O ARG A 9 -0.400 -10.313 0.645 1.00 0.00 O ATOM 129 CB ARG A 9 0.877 -8.885 -1.451 1.00 0.00 C ATOM 130 CG ARG A 9 -0.362 -9.335 -2.234 1.00 0.00 C ATOM 131 CD ARG A 9 -1.333 -8.163 -2.387 1.00 0.00 C ATOM 132 NE ARG A 9 -0.598 -6.932 -2.657 1.00 0.00 N ATOM 133 CZ ARG A 9 0.012 -6.736 -3.820 1.00 0.00 C ATOM 134 NH1 ARG A 9 -0.042 -7.653 -4.748 1.00 0.00 N ATOM 135 NH2 ARG A 9 0.664 -5.627 -4.037 1.00 0.00 N ATOM 0 H ARG A 9 2.217 -8.808 0.833 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.012 -7.253 -0.362 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.465 -8.192 -2.053 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.515 -9.743 -1.240 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.068 -9.706 -3.216 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.852 -10.159 -1.715 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.032 -8.364 -3.199 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.924 -8.050 -1.478 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.552 -6.209 -1.939 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.553 -8.520 -4.579 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.427 -7.503 -5.641 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.705 -4.910 -3.313 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.132 -5.477 -4.931 1.00 0.00 H new ATOM 149 N ARG A 10 -1.558 -8.459 1.187 1.00 0.00 N ATOM 150 CA ARG A 10 -2.580 -9.186 1.933 1.00 0.00 C ATOM 151 C ARG A 10 -1.968 -9.903 3.135 1.00 0.00 C ATOM 152 O ARG A 10 -1.721 -9.288 4.171 1.00 0.00 O ATOM 153 CB ARG A 10 -3.284 -10.197 1.016 1.00 0.00 C ATOM 154 CG ARG A 10 -4.489 -10.813 1.740 1.00 0.00 C ATOM 155 CD ARG A 10 -5.722 -9.914 1.577 1.00 0.00 C ATOM 156 NE ARG A 10 -6.381 -10.182 0.298 1.00 0.00 N ATOM 157 CZ ARG A 10 -6.201 -9.391 -0.759 1.00 0.00 C ATOM 158 NH1 ARG A 10 -5.416 -8.351 -0.680 1.00 0.00 N ATOM 159 NH2 ARG A 10 -6.813 -9.659 -1.881 1.00 0.00 N ATOM 0 H ARG A 10 -1.692 -7.448 1.160 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.313 -8.468 2.300 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.612 -9.703 0.101 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.586 -10.981 0.722 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.697 -11.804 1.337 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.260 -10.941 2.798 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.419 -10.089 2.397 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.426 -8.866 1.629 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.993 -10.994 0.214 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.936 -8.140 0.195 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.283 -7.750 -1.493 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.426 -10.471 -1.946 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.678 -9.056 -2.692 1.00 0.00 H new ATOM 173 N ARG A 11 -1.727 -11.208 2.996 1.00 0.00 N ATOM 174 CA ARG A 11 -1.149 -11.992 4.085 1.00 0.00 C ATOM 175 C ARG A 11 0.271 -12.440 3.747 1.00 0.00 C ATOM 176 O ARG A 11 1.006 -12.905 4.619 1.00 0.00 O ATOM 177 CB ARG A 11 -2.021 -13.219 4.359 1.00 0.00 C ATOM 178 CG ARG A 11 -1.870 -14.230 3.219 1.00 0.00 C ATOM 179 CD ARG A 11 -3.065 -15.183 3.224 1.00 0.00 C ATOM 180 NE ARG A 11 -4.301 -14.436 3.000 1.00 0.00 N ATOM 181 CZ ARG A 11 -4.926 -14.450 1.822 1.00 0.00 C ATOM 182 NH1 ARG A 11 -4.435 -15.135 0.823 1.00 0.00 N ATOM 183 NH2 ARG A 11 -6.029 -13.772 1.664 1.00 0.00 N ATOM 0 H ARG A 11 -1.922 -11.739 2.147 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.109 -11.362 4.973 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.732 -13.678 5.304 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.065 -12.920 4.456 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.809 -13.710 2.263 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.943 -14.791 3.336 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.941 -15.939 2.448 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.116 -15.710 4.177 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.696 -13.889 3.765 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.570 -15.662 0.942 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.917 -15.142 -0.076 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.412 -13.233 2.440 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.509 -13.781 0.764 1.00 0.00 H new ATOM 197 N PHE A 12 0.650 -12.302 2.481 1.00 0.00 N ATOM 198 CA PHE A 12 1.987 -12.703 2.043 1.00 0.00 C ATOM 199 C PHE A 12 2.896 -11.487 1.893 1.00 0.00 C ATOM 200 O PHE A 12 2.629 -10.602 1.078 1.00 0.00 O ATOM 201 CB PHE A 12 1.893 -13.439 0.706 1.00 0.00 C ATOM 202 CG PHE A 12 3.237 -14.042 0.372 1.00 0.00 C ATOM 203 CD1 PHE A 12 4.250 -13.237 -0.163 1.00 0.00 C ATOM 204 CD2 PHE A 12 3.471 -15.403 0.596 1.00 0.00 C ATOM 205 CE1 PHE A 12 5.496 -13.793 -0.475 1.00 0.00 C ATOM 206 CE2 PHE A 12 4.717 -15.960 0.285 1.00 0.00 C ATOM 207 CZ PHE A 12 5.730 -15.155 -0.250 1.00 0.00 C ATOM 0 H PHE A 12 0.058 -11.919 1.744 1.00 0.00 H new ATOM 0 HA PHE A 12 2.413 -13.364 2.798 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.135 -14.220 0.760 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.585 -12.750 -0.081 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.070 -12.186 -0.335 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.690 -16.024 1.009 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.276 -13.172 -0.889 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.897 -17.011 0.458 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.692 -15.585 -0.489 1.00 0.00 H new ATOM 217 N CYS A 13 3.969 -11.452 2.679 1.00 0.00 N ATOM 218 CA CYS A 13 4.915 -10.338 2.624 1.00 0.00 C ATOM 219 C CYS A 13 6.287 -10.821 2.165 1.00 0.00 C ATOM 220 O CYS A 13 6.590 -12.012 2.227 1.00 0.00 O ATOM 221 CB CYS A 13 5.039 -9.684 4.002 1.00 0.00 C ATOM 222 SG CYS A 13 3.447 -8.966 4.481 1.00 0.00 S ATOM 0 H CYS A 13 4.205 -12.176 3.357 1.00 0.00 H new ATOM 0 HA CYS A 13 4.540 -9.607 1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.352 -10.423 4.739 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.806 -8.910 3.980 1.00 0.00 H new ATOM 227 N VAL A 14 7.114 -9.885 1.700 1.00 0.00 N ATOM 228 CA VAL A 14 8.455 -10.229 1.230 1.00 0.00 C ATOM 229 C VAL A 14 9.434 -9.093 1.515 1.00 0.00 C ATOM 230 O VAL A 14 9.114 -7.920 1.316 1.00 0.00 O ATOM 231 CB VAL A 14 8.425 -10.510 -0.273 1.00 0.00 C ATOM 232 CG1 VAL A 14 8.004 -9.246 -1.023 1.00 0.00 C ATOM 233 CG2 VAL A 14 9.819 -10.938 -0.738 1.00 0.00 C ATOM 0 H VAL A 14 6.883 -8.893 1.639 1.00 0.00 H new ATOM 0 HA VAL A 14 8.786 -11.121 1.762 1.00 0.00 H new ATOM 0 HB VAL A 14 7.711 -11.307 -0.479 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.983 -9.448 -2.094 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.011 -8.940 -0.692 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.717 -8.447 -0.818 1.00 0.00 H new ATOM 0 HG21 VAL A 14 9.800 -11.139 -1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.532 -10.140 -0.531 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.119 -11.840 -0.205 1.00 0.00 H new ATOM 243 N CYS A 15 10.629 -9.453 1.982 1.00 0.00 N ATOM 244 CA CYS A 15 11.657 -8.462 2.294 1.00 0.00 C ATOM 245 C CYS A 15 12.796 -8.526 1.281 1.00 0.00 C ATOM 246 O CYS A 15 13.133 -9.597 0.778 1.00 0.00 O ATOM 247 CB CYS A 15 12.205 -8.707 3.704 1.00 0.00 C ATOM 248 SG CYS A 15 11.124 -7.908 4.918 1.00 0.00 S ATOM 0 H CYS A 15 10.908 -10.419 2.152 1.00 0.00 H new ATOM 0 HA CYS A 15 11.206 -7.471 2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.264 -9.777 3.902 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.217 -8.311 3.786 1.00 0.00 H new ATOM 253 N VAL A 16 13.386 -7.368 0.987 1.00 0.00 N ATOM 254 CA VAL A 16 14.488 -7.302 0.035 1.00 0.00 C ATOM 255 C VAL A 16 14.056 -7.834 -1.329 1.00 0.00 C ATOM 256 O VAL A 16 14.635 -7.412 -2.317 1.00 0.00 O ATOM 257 CB VAL A 16 15.676 -8.118 0.551 1.00 0.00 C ATOM 258 CG1 VAL A 16 16.901 -7.845 -0.323 1.00 0.00 C ATOM 259 CG2 VAL A 16 15.982 -7.713 1.995 1.00 0.00 C ATOM 260 OXT VAL A 16 13.154 -8.654 -1.364 1.00 0.00 O ATOM 0 H VAL A 16 13.120 -6.470 1.392 1.00 0.00 H new ATOM 0 HA VAL A 16 14.784 -6.259 -0.074 1.00 0.00 H new ATOM 0 HB VAL A 16 15.431 -9.180 0.513 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.747 -8.426 0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 16 16.684 -8.131 -1.352 1.00 0.00 H new ATOM 0 HG13 VAL A 16 17.146 -6.784 -0.285 1.00 0.00 H new ATOM 0 HG21 VAL A 16 16.828 -8.293 2.364 1.00 0.00 H new ATOM 0 HG22 VAL A 16 16.227 -6.651 2.031 1.00 0.00 H new ATOM 0 HG23 VAL A 16 15.110 -7.906 2.620 1.00 0.00 H new TER 270 VAL A 16