USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.765 6.623 4.511 1.00 0.00 N ATOM 2 CA ARG A 1 -0.609 6.336 5.332 1.00 0.00 C ATOM 3 C ARG A 1 0.106 5.108 4.792 1.00 0.00 C ATOM 4 O ARG A 1 -0.175 3.968 5.186 1.00 0.00 O ATOM 5 CB ARG A 1 -1.006 6.154 6.806 1.00 0.00 C ATOM 6 CG ARG A 1 0.171 5.889 7.744 1.00 0.00 C ATOM 7 CD ARG A 1 -0.253 5.818 9.205 1.00 0.00 C ATOM 8 NE ARG A 1 -1.203 4.729 9.485 1.00 0.00 N ATOM 9 CZ ARG A 1 -1.591 4.336 10.717 1.00 0.00 C ATOM 10 NH1 ARG A 1 -1.127 4.953 11.799 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.445 3.321 10.854 1.00 0.00 N ATOM 0 H1 ARG A 1 -2.254 7.463 4.881 1.00 0.00 H new ATOM 0 H2 ARG A 1 -1.460 6.802 3.533 1.00 0.00 H new ATOM 0 H3 ARG A 1 -2.413 5.810 4.528 1.00 0.00 H new ATOM 0 HA ARG A 1 0.075 7.184 5.290 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.530 7.049 7.143 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.710 5.325 6.881 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.652 4.952 7.463 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.913 6.678 7.622 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.633 5.687 9.827 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.705 6.768 9.491 1.00 0.00 H new ATOM 0 HE ARG A 1 -1.599 4.233 8.686 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.473 5.730 11.702 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.425 4.650 12.726 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.805 2.842 10.028 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.739 3.024 11.784 1.00 0.00 H new ATOM 27 N CYS A 2 0.989 5.338 3.870 1.00 0.00 N ATOM 28 CA CYS A 2 1.772 4.288 3.277 1.00 0.00 C ATOM 29 C CYS A 2 3.072 4.168 4.038 1.00 0.00 C ATOM 30 O CYS A 2 3.822 5.140 4.153 1.00 0.00 O ATOM 31 CB CYS A 2 2.054 4.595 1.799 1.00 0.00 C ATOM 32 SG CYS A 2 0.564 4.745 0.760 1.00 0.00 S ATOM 0 H CYS A 2 1.192 6.267 3.502 1.00 0.00 H new ATOM 0 HA CYS A 2 1.221 3.349 3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.621 5.524 1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.688 3.807 1.392 1.00 0.00 H new ATOM 37 N VAL A 3 3.339 3.005 4.562 1.00 0.00 N ATOM 38 CA VAL A 3 4.531 2.784 5.343 1.00 0.00 C ATOM 39 C VAL A 3 5.493 2.007 4.490 1.00 0.00 C ATOM 40 O VAL A 3 5.144 0.938 3.989 1.00 0.00 O ATOM 41 CB VAL A 3 4.222 1.994 6.652 1.00 0.00 C ATOM 42 CG1 VAL A 3 5.482 1.803 7.494 1.00 0.00 C ATOM 43 CG2 VAL A 3 3.137 2.695 7.467 1.00 0.00 C ATOM 0 H VAL A 3 2.742 2.184 4.463 1.00 0.00 H new ATOM 0 HA VAL A 3 4.954 3.743 5.641 1.00 0.00 H new ATOM 0 HB VAL A 3 3.855 1.009 6.364 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.234 1.249 8.399 1.00 0.00 H new ATOM 0 HG12 VAL A 3 6.223 1.247 6.920 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.890 2.777 7.765 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.939 2.125 8.375 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.472 3.697 7.733 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.224 2.763 6.875 1.00 0.00 H new ATOM 53 N CYS A 4 6.658 2.546 4.268 1.00 0.00 N ATOM 54 CA CYS A 4 7.631 1.884 3.449 1.00 0.00 C ATOM 55 C CYS A 4 8.792 1.433 4.277 1.00 0.00 C ATOM 56 O CYS A 4 9.338 2.199 5.075 1.00 0.00 O ATOM 57 CB CYS A 4 8.130 2.786 2.349 1.00 0.00 C ATOM 58 SG CYS A 4 6.827 3.515 1.306 1.00 0.00 S ATOM 0 H CYS A 4 6.957 3.446 4.645 1.00 0.00 H new ATOM 0 HA CYS A 4 7.143 1.020 2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.711 3.593 2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.809 2.218 1.713 1.00 0.00 H new ATOM 63 N ARG A 5 9.135 0.206 4.111 1.00 0.00 N ATOM 64 CA ARG A 5 10.249 -0.380 4.783 1.00 0.00 C ATOM 65 C ARG A 5 10.914 -1.384 3.879 1.00 0.00 C ATOM 66 O ARG A 5 10.270 -2.324 3.414 1.00 0.00 O ATOM 67 CB ARG A 5 9.823 -1.034 6.104 1.00 0.00 C ATOM 68 CG ARG A 5 10.956 -1.768 6.813 1.00 0.00 C ATOM 69 CD ARG A 5 10.558 -2.214 8.201 1.00 0.00 C ATOM 70 NE ARG A 5 10.328 -1.075 9.105 1.00 0.00 N ATOM 71 CZ ARG A 5 10.399 -1.134 10.443 1.00 0.00 C ATOM 72 NH1 ARG A 5 10.710 -2.285 11.044 1.00 0.00 N ATOM 73 NH2 ARG A 5 10.179 -0.046 11.169 1.00 0.00 N ATOM 0 H ARG A 5 8.641 -0.436 3.492 1.00 0.00 H new ATOM 0 HA ARG A 5 10.962 0.408 5.026 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.426 -0.267 6.769 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.013 -1.736 5.908 1.00 0.00 H new ATOM 0 HG2 ARG A 5 11.251 -2.636 6.224 1.00 0.00 H new ATOM 0 HG3 ARG A 5 11.827 -1.116 6.877 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.652 -2.817 8.141 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.339 -2.852 8.614 1.00 0.00 H new ATOM 0 HE ARG A 5 10.098 -0.175 8.683 1.00 0.00 H new ATOM 0 HH11 ARG A 5 10.893 -3.119 10.486 1.00 0.00 H new ATOM 0 HH12 ARG A 5 10.764 -2.331 12.062 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.955 0.837 10.710 1.00 0.00 H new ATOM 0 HH22 ARG A 5 10.233 -0.092 12.187 1.00 0.00 H new ATOM 87 N ARG A 6 12.177 -1.130 3.574 1.00 0.00 N ATOM 88 CA ARG A 6 13.025 -2.019 2.790 1.00 0.00 C ATOM 89 C ARG A 6 12.426 -2.227 1.381 1.00 0.00 C ATOM 90 O ARG A 6 12.428 -3.332 0.818 1.00 0.00 O ATOM 91 CB ARG A 6 13.216 -3.338 3.558 1.00 0.00 C ATOM 92 CG ARG A 6 14.331 -4.234 3.064 1.00 0.00 C ATOM 93 CD ARG A 6 14.448 -5.437 3.968 1.00 0.00 C ATOM 94 NE ARG A 6 15.551 -6.313 3.604 1.00 0.00 N ATOM 95 CZ ARG A 6 16.174 -7.128 4.455 1.00 0.00 C ATOM 96 NH1 ARG A 6 15.864 -7.113 5.756 1.00 0.00 N ATOM 97 NH2 ARG A 6 17.114 -7.943 4.015 1.00 0.00 N ATOM 0 H ARG A 6 12.654 -0.279 3.872 1.00 0.00 H new ATOM 0 HA ARG A 6 14.009 -1.574 2.644 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.402 -3.102 4.606 1.00 0.00 H new ATOM 0 HB3 ARG A 6 12.282 -3.898 3.519 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.130 -4.553 2.041 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.273 -3.685 3.047 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.582 -5.101 4.996 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.516 -6.002 3.936 1.00 0.00 H new ATOM 0 HE ARG A 6 15.868 -6.303 2.635 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.147 -6.475 6.102 1.00 0.00 H new ATOM 0 HH12 ARG A 6 16.344 -7.739 6.402 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.362 -7.948 3.026 1.00 0.00 H new ATOM 0 HH22 ARG A 6 17.592 -8.568 4.664 1.00 0.00 H new ATOM 111 N GLY A 7 11.884 -1.148 0.841 1.00 0.00 N ATOM 112 CA GLY A 7 11.297 -1.173 -0.468 1.00 0.00 C ATOM 113 C GLY A 7 9.829 -1.551 -0.460 1.00 0.00 C ATOM 114 O GLY A 7 9.136 -1.396 -1.467 1.00 0.00 O ATOM 0 H GLY A 7 11.844 -0.240 1.303 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.410 -0.191 -0.928 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.844 -1.881 -1.090 1.00 0.00 H new ATOM 118 N VAL A 8 9.347 -2.034 0.660 1.00 0.00 N ATOM 119 CA VAL A 8 7.969 -2.460 0.762 1.00 0.00 C ATOM 120 C VAL A 8 7.105 -1.307 1.248 1.00 0.00 C ATOM 121 O VAL A 8 7.139 -0.945 2.422 1.00 0.00 O ATOM 122 CB VAL A 8 7.808 -3.668 1.728 1.00 0.00 C ATOM 123 CG1 VAL A 8 6.354 -4.138 1.788 1.00 0.00 C ATOM 124 CG2 VAL A 8 8.713 -4.813 1.309 1.00 0.00 C ATOM 0 H VAL A 8 9.889 -2.143 1.517 1.00 0.00 H new ATOM 0 HA VAL A 8 7.648 -2.775 -0.231 1.00 0.00 H new ATOM 0 HB VAL A 8 8.100 -3.337 2.725 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.273 -4.983 2.471 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.723 -3.323 2.142 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.029 -4.443 0.793 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.585 -5.648 1.998 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.453 -5.132 0.300 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.751 -4.482 1.329 1.00 0.00 H new ATOM 134 N CYS A 9 6.399 -0.702 0.339 1.00 0.00 N ATOM 135 CA CYS A 9 5.465 0.345 0.668 1.00 0.00 C ATOM 136 C CYS A 9 4.090 -0.240 0.821 1.00 0.00 C ATOM 137 O CYS A 9 3.497 -0.712 -0.148 1.00 0.00 O ATOM 138 CB CYS A 9 5.461 1.446 -0.398 1.00 0.00 C ATOM 139 SG CYS A 9 6.969 2.468 -0.425 1.00 0.00 S ATOM 0 H CYS A 9 6.452 -0.918 -0.656 1.00 0.00 H new ATOM 0 HA CYS A 9 5.774 0.800 1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.330 0.987 -1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.600 2.094 -0.232 1.00 0.00 H new ATOM 144 N ARG A 10 3.585 -0.250 2.027 1.00 0.00 N ATOM 145 CA ARG A 10 2.280 -0.785 2.249 1.00 0.00 C ATOM 146 C ARG A 10 1.294 0.320 2.489 1.00 0.00 C ATOM 147 O ARG A 10 1.396 1.064 3.480 1.00 0.00 O ATOM 148 CB ARG A 10 2.220 -1.788 3.423 1.00 0.00 C ATOM 149 CG ARG A 10 0.819 -2.386 3.587 1.00 0.00 C ATOM 150 CD ARG A 10 0.685 -3.348 4.750 1.00 0.00 C ATOM 151 NE ARG A 10 -0.672 -3.955 4.762 1.00 0.00 N ATOM 152 CZ ARG A 10 -1.209 -4.678 5.765 1.00 0.00 C ATOM 153 NH1 ARG A 10 -0.497 -4.952 6.855 1.00 0.00 N ATOM 154 NH2 ARG A 10 -2.450 -5.154 5.653 1.00 0.00 N ATOM 0 H ARG A 10 4.057 0.104 2.859 1.00 0.00 H new ATOM 0 HA ARG A 10 2.022 -1.333 1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.940 -2.589 3.254 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.512 -1.286 4.346 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.103 -1.574 3.717 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.548 -2.905 2.668 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.440 -4.130 4.673 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.864 -2.823 5.688 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.251 -3.811 3.934 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.462 -4.614 6.936 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.910 -5.500 7.610 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.992 -4.971 4.809 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.857 -5.701 6.412 1.00 0.00 H new ATOM 168 N CYS A 11 0.399 0.471 1.578 1.00 0.00 N ATOM 169 CA CYS A 11 -0.714 1.339 1.748 1.00 0.00 C ATOM 170 C CYS A 11 -1.867 0.407 2.008 1.00 0.00 C ATOM 171 O CYS A 11 -2.204 -0.411 1.145 1.00 0.00 O ATOM 172 CB CYS A 11 -0.973 2.117 0.465 1.00 0.00 C ATOM 173 SG CYS A 11 0.494 2.971 -0.228 1.00 0.00 S ATOM 0 H CYS A 11 0.419 -0.012 0.680 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.559 2.065 2.546 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.365 1.431 -0.286 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.750 2.857 0.657 1.00 0.00 H new ATOM 178 N VAL A 12 -2.416 0.450 3.190 1.00 0.00 N ATOM 179 CA VAL A 12 -3.476 -0.466 3.533 1.00 0.00 C ATOM 180 C VAL A 12 -4.792 -0.068 2.844 1.00 0.00 C ATOM 181 O VAL A 12 -5.579 0.768 3.326 1.00 0.00 O ATOM 182 CB VAL A 12 -3.616 -0.660 5.087 1.00 0.00 C ATOM 183 CG1 VAL A 12 -3.881 0.649 5.826 1.00 0.00 C ATOM 184 CG2 VAL A 12 -4.672 -1.702 5.421 1.00 0.00 C ATOM 0 H VAL A 12 -2.152 1.102 3.929 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.208 -1.449 3.147 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.652 -1.026 5.439 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.968 0.452 6.895 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.056 1.339 5.650 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.808 1.091 5.462 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.744 -1.813 6.503 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.636 -1.384 5.023 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.394 -2.657 4.976 1.00 0.00 H new ATOM 194 N CYS A 13 -4.981 -0.636 1.694 1.00 0.00 N ATOM 195 CA CYS A 13 -6.130 -0.400 0.897 1.00 0.00 C ATOM 196 C CYS A 13 -7.236 -1.345 1.274 1.00 0.00 C ATOM 197 O CYS A 13 -7.013 -2.383 1.913 1.00 0.00 O ATOM 198 CB CYS A 13 -5.800 -0.585 -0.579 1.00 0.00 C ATOM 199 SG CYS A 13 -4.602 0.620 -1.276 1.00 0.00 S ATOM 0 H CYS A 13 -4.320 -1.292 1.279 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.455 0.626 1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.403 -1.590 -0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.726 -0.524 -1.151 1.00 0.00 H new ATOM 204 N ARG A 14 -8.408 -0.979 0.881 1.00 0.00 N ATOM 205 CA ARG A 14 -9.603 -1.746 1.095 1.00 0.00 C ATOM 206 C ARG A 14 -10.317 -1.768 -0.225 1.00 0.00 C ATOM 207 O ARG A 14 -9.963 -0.988 -1.113 1.00 0.00 O ATOM 208 CB ARG A 14 -10.496 -1.088 2.160 1.00 0.00 C ATOM 209 CG ARG A 14 -9.842 -0.913 3.523 1.00 0.00 C ATOM 210 CD ARG A 14 -9.374 -2.244 4.101 1.00 0.00 C ATOM 211 NE ARG A 14 -8.769 -2.070 5.413 1.00 0.00 N ATOM 212 CZ ARG A 14 -8.007 -2.958 6.048 1.00 0.00 C ATOM 213 NH1 ARG A 14 -7.615 -4.079 5.447 1.00 0.00 N ATOM 214 NH2 ARG A 14 -7.616 -2.702 7.282 1.00 0.00 N ATOM 0 H ARG A 14 -8.574 -0.105 0.382 1.00 0.00 H new ATOM 0 HA ARG A 14 -9.366 -2.749 1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -10.811 -0.110 1.796 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -11.397 -1.689 2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.992 -0.236 3.434 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.550 -0.448 4.209 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -10.220 -2.927 4.177 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.653 -2.703 3.424 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.945 -1.186 5.890 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.898 -4.268 4.486 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.031 -4.749 5.948 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.898 -1.833 7.736 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.032 -3.373 7.781 1.00 0.00 H new ATOM 228 N ARG A 15 -11.349 -2.578 -0.327 1.00 0.00 N ATOM 229 CA ARG A 15 -12.092 -2.847 -1.555 1.00 0.00 C ATOM 230 C ARG A 15 -12.993 -1.662 -1.912 1.00 0.00 C ATOM 231 O ARG A 15 -14.221 -1.742 -1.922 1.00 0.00 O ATOM 232 CB ARG A 15 -12.912 -4.121 -1.366 1.00 0.00 C ATOM 233 CG ARG A 15 -13.533 -4.685 -2.621 1.00 0.00 C ATOM 234 CD ARG A 15 -14.438 -5.857 -2.292 1.00 0.00 C ATOM 235 NE ARG A 15 -13.745 -6.936 -1.566 1.00 0.00 N ATOM 236 CZ ARG A 15 -14.216 -8.175 -1.429 1.00 0.00 C ATOM 237 NH1 ARG A 15 -15.343 -8.535 -2.035 1.00 0.00 N ATOM 238 NH2 ARG A 15 -13.545 -9.056 -0.715 1.00 0.00 N ATOM 0 H ARG A 15 -11.714 -3.093 0.474 1.00 0.00 H new ATOM 0 HA ARG A 15 -11.395 -2.987 -2.381 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -12.270 -4.883 -0.925 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -13.706 -3.918 -0.648 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -14.105 -3.909 -3.130 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -12.750 -5.006 -3.308 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -15.277 -5.504 -1.692 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -14.854 -6.258 -3.216 1.00 0.00 H new ATOM 0 HE ARG A 15 -12.844 -6.720 -1.140 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -15.851 -7.862 -2.608 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -15.699 -9.485 -1.927 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.667 -8.789 -0.269 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -13.903 -10.005 -0.608 1.00 0.00 H new ATOM 252 N GLY A 16 -12.350 -0.582 -2.142 1.00 0.00 N ATOM 253 CA GLY A 16 -12.974 0.652 -2.517 1.00 0.00 C ATOM 254 C GLY A 16 -12.136 1.824 -2.069 1.00 0.00 C ATOM 255 O GLY A 16 -12.221 2.919 -2.619 1.00 0.00 O ATOM 0 H GLY A 16 -11.334 -0.518 -2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.108 0.685 -3.598 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.966 0.715 -2.071 1.00 0.00 H new ATOM 259 N VAL A 17 -11.275 1.580 -1.098 1.00 0.00 N ATOM 260 CA VAL A 17 -10.461 2.630 -0.517 1.00 0.00 C ATOM 261 C VAL A 17 -9.003 2.404 -0.894 1.00 0.00 C ATOM 262 O VAL A 17 -8.239 1.765 -0.152 1.00 0.00 O ATOM 263 CB VAL A 17 -10.599 2.689 1.043 1.00 0.00 C ATOM 264 CG1 VAL A 17 -9.831 3.872 1.626 1.00 0.00 C ATOM 265 CG2 VAL A 17 -12.060 2.747 1.464 1.00 0.00 C ATOM 0 H VAL A 17 -11.121 0.656 -0.693 1.00 0.00 H new ATOM 0 HA VAL A 17 -10.812 3.583 -0.913 1.00 0.00 H new ATOM 0 HB VAL A 17 -10.163 1.773 1.441 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -9.948 3.883 2.710 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -8.774 3.779 1.376 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -10.222 4.800 1.209 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -12.124 2.787 2.551 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -12.526 3.637 1.040 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -12.578 1.859 1.103 1.00 0.00 H new ATOM 275 N CYS A 18 -8.639 2.873 -2.058 1.00 0.00 N ATOM 276 CA CYS A 18 -7.283 2.776 -2.537 1.00 0.00 C ATOM 277 C CYS A 18 -7.125 3.814 -3.640 1.00 0.00 C ATOM 278 O CYS A 18 -7.229 3.471 -4.833 1.00 0.00 O ATOM 279 CB CYS A 18 -7.006 1.351 -3.067 1.00 0.00 C ATOM 280 SG CYS A 18 -5.226 0.898 -3.209 1.00 0.00 S ATOM 281 OXT CYS A 18 -7.031 5.017 -3.314 1.00 0.00 O ATOM 0 H CYS A 18 -9.277 3.336 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.567 2.964 -1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.495 0.634 -2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.470 1.249 -4.048 1.00 0.00 H new TER 286 CYS A 18