USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 146 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+ -136:sc= 1.26 (180deg=0.833) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.888 5.986 1.617 1.00 0.00 N ATOM 2 CA ARG A 1 -2.210 5.311 2.702 1.00 0.00 C ATOM 3 C ARG A 1 -1.457 4.081 2.197 1.00 0.00 C ATOM 4 O ARG A 1 -2.045 3.027 1.940 1.00 0.00 O ATOM 5 CB ARG A 1 -3.224 4.898 3.744 1.00 0.00 C ATOM 6 CG ARG A 1 -2.655 4.131 4.908 1.00 0.00 C ATOM 7 CD ARG A 1 -3.751 3.692 5.833 1.00 0.00 C ATOM 8 NE ARG A 1 -3.239 2.870 6.921 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.640 1.621 7.178 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.431 0.976 6.318 1.00 0.00 N ATOM 11 NH2 ARG A 1 -3.187 0.995 8.245 1.00 0.00 N ATOM 0 H1 ARG A 1 -2.743 7.012 1.702 1.00 0.00 H new ATOM 0 H2 ARG A 1 -2.504 5.656 0.709 1.00 0.00 H new ATOM 0 H3 ARG A 1 -3.906 5.776 1.659 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.485 5.997 3.141 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.720 5.792 4.123 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -3.990 4.288 3.264 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.107 3.261 4.545 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.943 4.754 5.449 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.254 4.568 6.244 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.498 3.130 5.272 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.526 3.275 7.528 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.733 1.436 5.459 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.734 0.023 6.520 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.533 1.463 8.872 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.491 0.042 8.444 1.00 0.00 H new ATOM 27 N CYS A 2 -0.176 4.222 2.026 1.00 0.00 N ATOM 28 CA CYS A 2 0.656 3.116 1.683 1.00 0.00 C ATOM 29 C CYS A 2 1.708 2.946 2.756 1.00 0.00 C ATOM 30 O CYS A 2 2.261 3.932 3.245 1.00 0.00 O ATOM 31 CB CYS A 2 1.263 3.275 0.288 1.00 0.00 C ATOM 32 SG CYS A 2 0.022 3.313 -1.059 1.00 0.00 S ATOM 0 H CYS A 2 0.318 5.109 2.121 1.00 0.00 H new ATOM 0 HA CYS A 2 0.054 2.208 1.638 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.846 4.196 0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.956 2.453 0.108 1.00 0.00 H new ATOM 37 N VAL A 3 1.963 1.717 3.140 1.00 0.00 N ATOM 38 CA VAL A 3 2.850 1.446 4.229 1.00 0.00 C ATOM 39 C VAL A 3 4.174 1.012 3.675 1.00 0.00 C ATOM 40 O VAL A 3 4.251 0.037 2.926 1.00 0.00 O ATOM 41 CB VAL A 3 2.282 0.344 5.173 1.00 0.00 C ATOM 42 CG1 VAL A 3 3.226 0.082 6.342 1.00 0.00 C ATOM 43 CG2 VAL A 3 0.898 0.733 5.686 1.00 0.00 C ATOM 0 H VAL A 3 1.561 0.887 2.705 1.00 0.00 H new ATOM 0 HA VAL A 3 2.964 2.355 4.820 1.00 0.00 H new ATOM 0 HB VAL A 3 2.193 -0.576 4.595 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.804 -0.691 6.984 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.192 -0.249 5.962 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.357 0.999 6.917 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.520 -0.050 6.343 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.965 1.670 6.239 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.219 0.858 4.842 1.00 0.00 H new ATOM 53 N CYS A 4 5.191 1.740 3.980 1.00 0.00 N ATOM 54 CA CYS A 4 6.488 1.402 3.504 1.00 0.00 C ATOM 55 C CYS A 4 7.341 0.918 4.632 1.00 0.00 C ATOM 56 O CYS A 4 7.339 1.495 5.731 1.00 0.00 O ATOM 57 CB CYS A 4 7.144 2.562 2.789 1.00 0.00 C ATOM 58 SG CYS A 4 6.182 3.232 1.382 1.00 0.00 S ATOM 0 H CYS A 4 5.150 2.578 4.560 1.00 0.00 H new ATOM 0 HA CYS A 4 6.379 0.598 2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.318 3.363 3.507 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.120 2.242 2.425 1.00 0.00 H new ATOM 63 N ARG A 5 8.007 -0.163 4.380 1.00 0.00 N ATOM 64 CA ARG A 5 8.897 -0.778 5.320 1.00 0.00 C ATOM 65 C ARG A 5 10.218 -1.048 4.637 1.00 0.00 C ATOM 66 O ARG A 5 10.342 -2.002 3.844 1.00 0.00 O ATOM 67 CB ARG A 5 8.292 -2.076 5.870 1.00 0.00 C ATOM 68 CG ARG A 5 7.012 -1.868 6.675 1.00 0.00 C ATOM 69 CD ARG A 5 6.407 -3.183 7.114 1.00 0.00 C ATOM 70 NE ARG A 5 6.023 -4.013 5.971 1.00 0.00 N ATOM 71 CZ ARG A 5 5.655 -5.294 6.041 1.00 0.00 C ATOM 72 NH1 ARG A 5 5.532 -5.902 7.221 1.00 0.00 N ATOM 73 NH2 ARG A 5 5.387 -5.951 4.933 1.00 0.00 N ATOM 0 H ARG A 5 7.947 -0.659 3.490 1.00 0.00 H new ATOM 0 HA ARG A 5 9.056 -0.107 6.164 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.082 -2.748 5.038 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.030 -2.571 6.501 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.228 -1.257 7.551 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.289 -1.318 6.073 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.123 -3.724 7.732 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.532 -2.991 7.734 1.00 0.00 H new ATOM 0 HE ARG A 5 6.038 -3.578 5.048 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.720 -5.388 8.082 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.250 -6.881 7.263 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.461 -5.481 4.031 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.105 -6.930 4.976 1.00 0.00 H new ATOM 87 N ARG A 6 11.163 -0.149 4.870 1.00 0.00 N ATOM 88 CA ARG A 6 12.522 -0.232 4.340 1.00 0.00 C ATOM 89 C ARG A 6 12.499 -0.288 2.796 1.00 0.00 C ATOM 90 O ARG A 6 13.145 -1.118 2.156 1.00 0.00 O ATOM 91 CB ARG A 6 13.262 -1.435 4.965 1.00 0.00 C ATOM 92 CG ARG A 6 14.736 -1.533 4.618 1.00 0.00 C ATOM 93 CD ARG A 6 15.373 -2.729 5.281 1.00 0.00 C ATOM 94 NE ARG A 6 15.371 -2.633 6.743 1.00 0.00 N ATOM 95 CZ ARG A 6 15.496 -3.671 7.577 1.00 0.00 C ATOM 96 NH1 ARG A 6 15.598 -4.913 7.088 1.00 0.00 N ATOM 97 NH2 ARG A 6 15.531 -3.464 8.893 1.00 0.00 N ATOM 0 H ARG A 6 11.006 0.678 5.445 1.00 0.00 H new ATOM 0 HA ARG A 6 13.074 0.667 4.615 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.162 -1.380 6.049 1.00 0.00 H new ATOM 0 HB3 ARG A 6 12.767 -2.352 4.646 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.854 -1.607 3.537 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.248 -0.624 4.933 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.842 -3.632 4.980 1.00 0.00 H new ATOM 0 HD3 ARG A 6 16.400 -2.830 4.929 1.00 0.00 H new ATOM 0 HE ARG A 6 15.267 -1.706 7.155 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.580 -5.067 6.080 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.693 -5.705 7.724 1.00 0.00 H new ATOM 0 HH21 ARG A 6 15.462 -2.516 9.262 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.626 -4.254 9.531 1.00 0.00 H new ATOM 111 N GLY A 7 11.705 0.572 2.218 1.00 0.00 N ATOM 112 CA GLY A 7 11.602 0.644 0.799 1.00 0.00 C ATOM 113 C GLY A 7 10.492 -0.215 0.232 1.00 0.00 C ATOM 114 O GLY A 7 10.055 -0.002 -0.900 1.00 0.00 O ATOM 0 H GLY A 7 11.117 1.236 2.721 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.435 1.681 0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 7 12.550 0.337 0.357 1.00 0.00 H new ATOM 118 N VAL A 8 10.026 -1.188 1.001 1.00 0.00 N ATOM 119 CA VAL A 8 8.960 -2.057 0.536 1.00 0.00 C ATOM 120 C VAL A 8 7.628 -1.396 0.838 1.00 0.00 C ATOM 121 O VAL A 8 7.185 -1.368 1.993 1.00 0.00 O ATOM 122 CB VAL A 8 9.008 -3.459 1.204 1.00 0.00 C ATOM 123 CG1 VAL A 8 7.962 -4.388 0.595 1.00 0.00 C ATOM 124 CG2 VAL A 8 10.389 -4.073 1.077 1.00 0.00 C ATOM 0 H VAL A 8 10.366 -1.393 1.940 1.00 0.00 H new ATOM 0 HA VAL A 8 9.087 -2.206 -0.536 1.00 0.00 H new ATOM 0 HB VAL A 8 8.783 -3.330 2.263 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.015 -5.363 1.079 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.969 -3.964 0.742 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.153 -4.502 -0.472 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.396 -5.054 1.552 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.645 -4.179 0.023 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.120 -3.428 1.564 1.00 0.00 H new ATOM 134 N CYS A 9 7.019 -0.844 -0.166 1.00 0.00 N ATOM 135 CA CYS A 9 5.764 -0.149 -0.001 1.00 0.00 C ATOM 136 C CYS A 9 4.604 -1.023 -0.393 1.00 0.00 C ATOM 137 O CYS A 9 4.560 -1.552 -1.502 1.00 0.00 O ATOM 138 CB CYS A 9 5.759 1.153 -0.799 1.00 0.00 C ATOM 139 SG CYS A 9 7.020 2.360 -0.252 1.00 0.00 S ATOM 0 H CYS A 9 7.371 -0.858 -1.123 1.00 0.00 H new ATOM 0 HA CYS A 9 5.653 0.098 1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.922 0.923 -1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.773 1.612 -0.722 1.00 0.00 H new ATOM 144 N ARG A 10 3.683 -1.206 0.523 1.00 0.00 N ATOM 145 CA ARG A 10 2.512 -1.986 0.273 1.00 0.00 C ATOM 146 C ARG A 10 1.328 -1.176 0.734 1.00 0.00 C ATOM 147 O ARG A 10 1.333 -0.636 1.842 1.00 0.00 O ATOM 148 CB ARG A 10 2.581 -3.338 1.003 1.00 0.00 C ATOM 149 CG ARG A 10 1.401 -4.229 0.696 1.00 0.00 C ATOM 150 CD ARG A 10 1.498 -5.589 1.346 1.00 0.00 C ATOM 151 NE ARG A 10 0.337 -6.407 0.985 1.00 0.00 N ATOM 152 CZ ARG A 10 0.320 -7.744 0.877 1.00 0.00 C ATOM 153 NH1 ARG A 10 1.401 -8.465 1.183 1.00 0.00 N ATOM 154 NH2 ARG A 10 -0.790 -8.356 0.472 1.00 0.00 N ATOM 0 H ARG A 10 3.732 -0.814 1.463 1.00 0.00 H new ATOM 0 HA ARG A 10 2.425 -2.213 -0.789 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.501 -3.851 0.722 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.629 -3.163 2.078 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.487 -3.738 1.030 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.320 -4.354 -0.384 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.415 -6.087 1.030 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.552 -5.479 2.429 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.537 -5.915 0.799 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.251 -8.000 1.503 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.377 -9.481 1.097 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.621 -7.809 0.246 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.810 -9.372 0.388 1.00 0.00 H new ATOM 168 N CYS A 11 0.353 -1.039 -0.092 1.00 0.00 N ATOM 169 CA CYS A 11 -0.754 -0.213 0.240 1.00 0.00 C ATOM 170 C CYS A 11 -1.842 -1.006 0.907 1.00 0.00 C ATOM 171 O CYS A 11 -2.443 -1.901 0.316 1.00 0.00 O ATOM 172 CB CYS A 11 -1.262 0.513 -0.984 1.00 0.00 C ATOM 173 SG CYS A 11 0.049 1.447 -1.877 1.00 0.00 S ATOM 0 H CYS A 11 0.298 -1.489 -1.006 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.419 0.537 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.711 -0.209 -1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.051 1.204 -0.686 1.00 0.00 H new ATOM 178 N VAL A 12 -2.056 -0.706 2.146 1.00 0.00 N ATOM 179 CA VAL A 12 -3.096 -1.332 2.899 1.00 0.00 C ATOM 180 C VAL A 12 -4.302 -0.444 2.764 1.00 0.00 C ATOM 181 O VAL A 12 -4.477 0.533 3.508 1.00 0.00 O ATOM 182 CB VAL A 12 -2.706 -1.501 4.399 1.00 0.00 C ATOM 183 CG1 VAL A 12 -3.779 -2.269 5.158 1.00 0.00 C ATOM 184 CG2 VAL A 12 -1.356 -2.202 4.530 1.00 0.00 C ATOM 0 H VAL A 12 -1.513 -0.018 2.668 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.288 -2.337 2.522 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.624 -0.507 4.838 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.482 -2.373 6.202 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.723 -1.727 5.101 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.901 -3.258 4.715 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.103 -2.310 5.585 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.411 -3.187 4.068 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.589 -1.610 4.031 1.00 0.00 H new ATOM 194 N CYS A 13 -5.093 -0.746 1.791 1.00 0.00 N ATOM 195 CA CYS A 13 -6.221 0.044 1.465 1.00 0.00 C ATOM 196 C CYS A 13 -7.424 -0.426 2.243 1.00 0.00 C ATOM 197 O CYS A 13 -7.472 -1.560 2.718 1.00 0.00 O ATOM 198 CB CYS A 13 -6.502 -0.098 -0.014 1.00 0.00 C ATOM 199 SG CYS A 13 -5.057 0.166 -1.096 1.00 0.00 S ATOM 0 H CYS A 13 -4.968 -1.563 1.193 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.019 1.086 1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.900 -1.096 -0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.281 0.613 -0.291 1.00 0.00 H new ATOM 204 N ARG A 14 -8.376 0.431 2.370 1.00 0.00 N ATOM 205 CA ARG A 14 -9.608 0.102 3.008 1.00 0.00 C ATOM 206 C ARG A 14 -10.603 -0.172 1.910 1.00 0.00 C ATOM 207 O ARG A 14 -11.317 0.724 1.481 1.00 0.00 O ATOM 208 CB ARG A 14 -10.084 1.249 3.907 1.00 0.00 C ATOM 209 CG ARG A 14 -9.135 1.586 5.048 1.00 0.00 C ATOM 210 CD ARG A 14 -9.692 2.713 5.888 1.00 0.00 C ATOM 211 NE ARG A 14 -8.819 3.077 7.010 1.00 0.00 N ATOM 212 CZ ARG A 14 -9.129 3.979 7.956 1.00 0.00 C ATOM 213 NH1 ARG A 14 -10.321 4.570 7.957 1.00 0.00 N ATOM 214 NH2 ARG A 14 -8.247 4.267 8.913 1.00 0.00 N ATOM 0 H ARG A 14 -8.323 1.392 2.031 1.00 0.00 H new ATOM 0 HA ARG A 14 -9.491 -0.769 3.653 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -10.228 2.139 3.295 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -11.057 0.988 4.324 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.978 0.705 5.670 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.162 1.870 4.647 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.846 3.588 5.256 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -10.669 2.422 6.274 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.913 2.613 7.076 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.005 4.339 7.237 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.550 5.254 8.678 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.339 3.803 8.926 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.480 4.952 9.632 1.00 0.00 H new ATOM 228 N ARG A 15 -10.551 -1.410 1.415 1.00 0.00 N ATOM 229 CA ARG A 15 -11.348 -1.927 0.321 1.00 0.00 C ATOM 230 C ARG A 15 -11.544 -0.894 -0.825 1.00 0.00 C ATOM 231 O ARG A 15 -12.650 -0.435 -1.104 1.00 0.00 O ATOM 232 CB ARG A 15 -12.653 -2.461 0.885 1.00 0.00 C ATOM 233 CG ARG A 15 -13.587 -3.137 -0.116 1.00 0.00 C ATOM 234 CD ARG A 15 -12.959 -4.404 -0.689 1.00 0.00 C ATOM 235 NE ARG A 15 -12.663 -5.373 0.368 1.00 0.00 N ATOM 236 CZ ARG A 15 -12.071 -6.557 0.212 1.00 0.00 C ATOM 237 NH1 ARG A 15 -11.618 -6.946 -0.977 1.00 0.00 N ATOM 238 NH2 ARG A 15 -11.917 -7.340 1.268 1.00 0.00 N ATOM 0 H ARG A 15 -9.914 -2.111 1.793 1.00 0.00 H new ATOM 0 HA ARG A 15 -10.814 -2.748 -0.157 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -12.419 -3.176 1.674 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -13.189 -1.635 1.352 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -14.530 -3.384 0.372 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -13.819 -2.445 -0.926 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -13.636 -4.851 -1.417 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -12.042 -4.150 -1.220 1.00 0.00 H new ATOM 0 HE ARG A 15 -12.937 -5.117 1.317 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -11.721 -6.335 -1.787 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -11.167 -7.855 -1.078 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.249 -7.034 2.183 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.466 -8.249 1.167 1.00 0.00 H new ATOM 252 N GLY A 16 -10.449 -0.514 -1.444 1.00 0.00 N ATOM 253 CA GLY A 16 -10.513 0.431 -2.543 1.00 0.00 C ATOM 254 C GLY A 16 -10.119 1.835 -2.133 1.00 0.00 C ATOM 255 O GLY A 16 -9.766 2.659 -2.973 1.00 0.00 O ATOM 0 H GLY A 16 -9.511 -0.839 -1.211 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.856 0.094 -3.345 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -11.526 0.446 -2.945 1.00 0.00 H new ATOM 259 N VAL A 17 -10.190 2.117 -0.851 1.00 0.00 N ATOM 260 CA VAL A 17 -9.799 3.404 -0.336 1.00 0.00 C ATOM 261 C VAL A 17 -8.366 3.295 0.132 1.00 0.00 C ATOM 262 O VAL A 17 -8.083 2.927 1.278 1.00 0.00 O ATOM 263 CB VAL A 17 -10.718 3.885 0.829 1.00 0.00 C ATOM 264 CG1 VAL A 17 -10.307 5.275 1.316 1.00 0.00 C ATOM 265 CG2 VAL A 17 -12.179 3.887 0.400 1.00 0.00 C ATOM 0 H VAL A 17 -10.519 1.462 -0.142 1.00 0.00 H new ATOM 0 HA VAL A 17 -9.898 4.148 -1.127 1.00 0.00 H new ATOM 0 HB VAL A 17 -10.600 3.184 1.656 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -10.965 5.585 2.128 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.278 5.246 1.674 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -10.385 5.986 0.494 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -12.801 4.226 1.228 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -12.308 4.558 -0.449 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -12.475 2.878 0.113 1.00 0.00 H new ATOM 275 N CYS A 18 -7.486 3.495 -0.788 1.00 0.00 N ATOM 276 CA CYS A 18 -6.058 3.445 -0.545 1.00 0.00 C ATOM 277 C CYS A 18 -5.559 4.756 0.025 1.00 0.00 C ATOM 278 O CYS A 18 -5.484 5.757 -0.714 1.00 0.00 O ATOM 279 CB CYS A 18 -5.306 3.089 -1.822 1.00 0.00 C ATOM 280 SG CYS A 18 -5.742 1.456 -2.501 1.00 0.00 S ATOM 281 OXT CYS A 18 -5.226 4.804 1.214 1.00 0.00 O ATOM 0 H CYS A 18 -7.729 3.704 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.868 2.664 0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.507 3.851 -2.575 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.235 3.114 -1.621 1.00 0.00 H new TER 286 CYS A 18