USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 5 TYR OH : rot -100:sc= 1.21 USER MOD Single : A 8 LYS NZ :NH3+ 167:sc=-0.00252 (180deg=-0.148) USER MOD Single : A 10 HIS : no HD1:sc= -0.249 X(o=-0.25,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -170:sc= -0.0984 (180deg=-0.333) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0191 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot -140:sc= -2.26! USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 4.848 1.326 1.915 1.00 0.00 N ATOM 59 CA TYR A 5 4.880 0.102 2.688 1.00 0.00 C ATOM 60 C TYR A 5 4.195 -1.052 1.962 1.00 0.00 C ATOM 61 O TYR A 5 3.420 -0.860 1.020 1.00 0.00 O ATOM 62 CB TYR A 5 4.242 0.317 4.074 1.00 0.00 C ATOM 63 CG TYR A 5 2.810 0.833 4.057 1.00 0.00 C ATOM 64 CD1 TYR A 5 1.774 0.080 3.515 1.00 0.00 C ATOM 65 CD2 TYR A 5 2.499 2.075 4.599 1.00 0.00 C ATOM 66 CE1 TYR A 5 0.474 0.549 3.513 1.00 0.00 C ATOM 67 CE2 TYR A 5 1.201 2.550 4.598 1.00 0.00 C ATOM 68 CZ TYR A 5 0.193 1.783 4.055 1.00 0.00 C ATOM 69 OH TYR A 5 -1.102 2.251 4.053 1.00 0.00 O ATOM 0 HA TYR A 5 5.928 -0.169 2.818 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.264 -0.628 4.617 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.858 1.021 4.634 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.989 -0.888 3.088 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.285 2.679 5.028 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.318 -0.050 3.088 1.00 0.00 H new ATOM 0 HE2 TYR A 5 0.978 3.518 5.021 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.222 2.879 3.311 1.00 0.00 H new ATOM 79 N CYS A 6 4.497 -2.244 2.434 1.00 0.00 N ATOM 80 CA CYS A 6 3.937 -3.475 1.901 1.00 0.00 C ATOM 81 C CYS A 6 2.588 -3.739 2.564 1.00 0.00 C ATOM 82 O CYS A 6 2.407 -3.420 3.740 1.00 0.00 O ATOM 83 CB CYS A 6 4.904 -4.630 2.173 1.00 0.00 C ATOM 84 SG CYS A 6 4.365 -6.244 1.531 1.00 0.00 S ATOM 0 H CYS A 6 5.146 -2.390 3.208 1.00 0.00 H new ATOM 0 HA CYS A 6 3.791 -3.386 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.872 -4.386 1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.053 -4.714 3.249 1.00 0.00 H new ATOM 89 N ARG A 7 1.636 -4.299 1.828 1.00 0.00 N ATOM 90 CA ARG A 7 0.322 -4.561 2.394 1.00 0.00 C ATOM 91 C ARG A 7 -0.326 -5.764 1.727 1.00 0.00 C ATOM 92 O ARG A 7 -0.398 -5.846 0.504 1.00 0.00 O ATOM 93 CB ARG A 7 -0.560 -3.322 2.245 1.00 0.00 C ATOM 94 CG ARG A 7 -1.773 -3.308 3.160 1.00 0.00 C ATOM 95 CD ARG A 7 -2.444 -1.942 3.155 1.00 0.00 C ATOM 96 NE ARG A 7 -3.468 -1.818 4.195 1.00 0.00 N ATOM 97 CZ ARG A 7 -4.662 -2.412 4.155 1.00 0.00 C ATOM 98 NH1 ARG A 7 -5.025 -3.122 3.091 1.00 0.00 N ATOM 99 NH2 ARG A 7 -5.504 -2.278 5.175 1.00 0.00 N ATOM 0 H ARG A 7 1.747 -4.576 0.853 1.00 0.00 H new ATOM 0 HA ARG A 7 0.436 -4.790 3.454 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.042 -2.435 2.444 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.898 -3.252 1.211 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.485 -4.068 2.838 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.470 -3.565 4.175 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.689 -1.169 3.299 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.898 -1.767 2.180 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.253 -1.237 5.006 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.389 -3.215 2.299 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.939 -3.574 3.067 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.237 -1.722 5.987 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.417 -2.732 5.146 1.00 0.00 H new ATOM 113 N LYS A 8 -0.782 -6.697 2.545 1.00 0.00 N ATOM 114 CA LYS A 8 -1.414 -7.910 2.043 1.00 0.00 C ATOM 115 C LYS A 8 -2.798 -7.621 1.470 1.00 0.00 C ATOM 116 O LYS A 8 -3.557 -6.803 2.006 1.00 0.00 O ATOM 117 CB LYS A 8 -1.500 -8.978 3.142 1.00 0.00 C ATOM 118 CG LYS A 8 -2.357 -8.589 4.337 1.00 0.00 C ATOM 119 CD LYS A 8 -2.324 -9.669 5.408 1.00 0.00 C ATOM 120 CE LYS A 8 -3.267 -9.352 6.559 1.00 0.00 C ATOM 121 NZ LYS A 8 -4.695 -9.395 6.138 1.00 0.00 N ATOM 0 H LYS A 8 -0.727 -6.640 3.562 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.790 -8.294 1.236 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.899 -9.895 2.709 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.492 -9.203 3.492 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.999 -7.648 4.754 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.385 -8.424 4.013 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.598 -10.627 4.967 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.308 -9.773 5.789 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.106 -10.066 7.367 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.036 -8.363 6.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.305 -9.393 6.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.910 -8.562 5.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.868 -10.259 5.586 1.00 0.00 H new ATOM 135 N GLY A 9 -3.115 -8.296 0.378 1.00 0.00 N ATOM 136 CA GLY A 9 -4.395 -8.119 -0.275 1.00 0.00 C ATOM 137 C GLY A 9 -4.393 -6.968 -1.252 1.00 0.00 C ATOM 138 O GLY A 9 -4.555 -7.170 -2.454 1.00 0.00 O ATOM 0 H GLY A 9 -2.500 -8.973 -0.074 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.661 -9.036 -0.800 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.163 -7.949 0.479 1.00 0.00 H new ATOM 142 N HIS A 10 -4.203 -5.766 -0.729 1.00 0.00 N ATOM 143 CA HIS A 10 -4.164 -4.549 -1.539 1.00 0.00 C ATOM 144 C HIS A 10 -3.953 -3.322 -0.661 1.00 0.00 C ATOM 145 O HIS A 10 -3.953 -3.424 0.569 1.00 0.00 O ATOM 146 CB HIS A 10 -5.442 -4.376 -2.388 1.00 0.00 C ATOM 147 CG HIS A 10 -6.735 -4.335 -1.617 1.00 0.00 C ATOM 148 ND1 HIS A 10 -7.957 -4.141 -2.227 1.00 0.00 N ATOM 149 CD2 HIS A 10 -7.001 -4.476 -0.293 1.00 0.00 C ATOM 150 CE1 HIS A 10 -8.913 -4.163 -1.317 1.00 0.00 C ATOM 151 NE2 HIS A 10 -8.361 -4.366 -0.135 1.00 0.00 N ATOM 0 H HIS A 10 -4.071 -5.602 0.269 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.321 -4.649 -2.222 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.353 -3.454 -2.962 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.493 -5.195 -3.106 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.277 -4.644 0.491 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.969 -4.036 -1.507 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -8.863 -4.431 0.751 1.00 0.00 H new ATOM 160 N CYS A 11 -3.787 -2.173 -1.304 1.00 0.00 N ATOM 161 CA CYS A 11 -3.579 -0.904 -0.611 1.00 0.00 C ATOM 162 C CYS A 11 -4.790 -0.535 0.247 1.00 0.00 C ATOM 163 O CYS A 11 -5.877 -1.105 0.091 1.00 0.00 O ATOM 164 CB CYS A 11 -3.339 0.211 -1.630 1.00 0.00 C ATOM 165 SG CYS A 11 -2.208 -0.240 -2.989 1.00 0.00 S ATOM 0 H CYS A 11 -3.792 -2.093 -2.321 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.710 -1.018 0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.297 0.510 -2.055 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.935 1.080 -1.111 1.00 0.00 H new ATOM 170 N LYS A 12 -4.602 0.433 1.133 1.00 0.00 N ATOM 171 CA LYS A 12 -5.679 0.905 1.993 1.00 0.00 C ATOM 172 C LYS A 12 -6.586 1.834 1.190 1.00 0.00 C ATOM 173 O LYS A 12 -6.166 2.366 0.160 1.00 0.00 O ATOM 174 CB LYS A 12 -5.109 1.640 3.216 1.00 0.00 C ATOM 175 CG LYS A 12 -6.149 1.999 4.266 1.00 0.00 C ATOM 176 CD LYS A 12 -5.582 2.898 5.360 1.00 0.00 C ATOM 177 CE LYS A 12 -5.690 4.379 5.005 1.00 0.00 C ATOM 178 NZ LYS A 12 -4.606 4.843 4.097 1.00 0.00 N ATOM 0 H LYS A 12 -3.711 0.908 1.276 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.256 0.052 2.351 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.343 1.016 3.677 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.617 2.553 2.881 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.989 2.501 3.785 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.539 1.086 4.715 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.113 2.710 6.293 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.536 2.643 5.532 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.655 4.564 4.533 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.665 4.969 5.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.632 5.880 4.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.685 4.544 4.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.743 4.429 3.153 1.00 0.00 H new ATOM 192 N ARG A 13 -7.818 2.024 1.649 1.00 0.00 N ATOM 193 CA ARG A 13 -8.765 2.897 0.962 1.00 0.00 C ATOM 194 C ARG A 13 -8.311 4.352 1.058 1.00 0.00 C ATOM 195 O ARG A 13 -8.742 5.098 1.936 1.00 0.00 O ATOM 196 CB ARG A 13 -10.174 2.731 1.547 1.00 0.00 C ATOM 197 CG ARG A 13 -11.221 3.638 0.911 1.00 0.00 C ATOM 198 CD ARG A 13 -11.496 3.262 -0.539 1.00 0.00 C ATOM 199 NE ARG A 13 -12.225 1.995 -0.662 1.00 0.00 N ATOM 200 CZ ARG A 13 -13.497 1.814 -0.283 1.00 0.00 C ATOM 201 NH1 ARG A 13 -14.200 2.825 0.221 1.00 0.00 N ATOM 202 NH2 ARG A 13 -14.068 0.621 -0.422 1.00 0.00 N ATOM 0 H ARG A 13 -8.185 1.586 2.494 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.797 2.613 -0.090 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.486 1.694 1.427 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.137 2.931 2.618 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -12.147 3.579 1.483 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.882 4.673 0.959 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -12.072 4.056 -1.014 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.551 3.188 -1.077 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.730 1.198 -1.063 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.771 3.745 0.321 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -15.168 2.680 0.508 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.537 -0.155 -0.817 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.037 0.482 -0.134 1.00 0.00 H new ATOM 216 N GLY A 14 -7.419 4.729 0.159 1.00 0.00 N ATOM 217 CA GLY A 14 -6.888 6.072 0.148 1.00 0.00 C ATOM 218 C GLY A 14 -5.456 6.095 -0.336 1.00 0.00 C ATOM 219 O GLY A 14 -4.944 7.138 -0.728 1.00 0.00 O ATOM 0 H GLY A 14 -7.050 4.120 -0.572 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.501 6.702 -0.496 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.941 6.494 1.151 1.00 0.00 H new ATOM 223 N ASP A 15 -4.808 4.938 -0.293 1.00 0.00 N ATOM 224 CA ASP A 15 -3.412 4.811 -0.712 1.00 0.00 C ATOM 225 C ASP A 15 -3.257 4.852 -2.230 1.00 0.00 C ATOM 226 O ASP A 15 -4.208 5.117 -2.975 1.00 0.00 O ATOM 227 CB ASP A 15 -2.825 3.493 -0.192 1.00 0.00 C ATOM 228 CG ASP A 15 -2.535 3.516 1.291 1.00 0.00 C ATOM 229 OD1 ASP A 15 -3.463 3.776 2.076 1.00 0.00 O ATOM 230 OD2 ASP A 15 -1.384 3.250 1.675 1.00 0.00 O ATOM 0 H ASP A 15 -5.228 4.066 0.030 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.876 5.662 -0.291 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.521 2.682 -0.407 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.904 3.274 -0.733 1.00 0.00 H new ATOM 235 N ARG A 16 -2.044 4.560 -2.673 1.00 0.00 N ATOM 236 CA ARG A 16 -1.710 4.517 -4.086 1.00 0.00 C ATOM 237 C ARG A 16 -0.827 3.302 -4.340 1.00 0.00 C ATOM 238 O ARG A 16 0.197 3.126 -3.677 1.00 0.00 O ATOM 239 CB ARG A 16 -0.986 5.798 -4.521 1.00 0.00 C ATOM 240 CG ARG A 16 -0.511 5.762 -5.968 1.00 0.00 C ATOM 241 CD ARG A 16 0.336 6.978 -6.320 1.00 0.00 C ATOM 242 NE ARG A 16 -0.445 8.219 -6.392 1.00 0.00 N ATOM 243 CZ ARG A 16 -1.322 8.504 -7.363 1.00 0.00 C ATOM 244 NH1 ARG A 16 -1.536 7.640 -8.353 1.00 0.00 N ATOM 245 NH2 ARG A 16 -1.974 9.663 -7.348 1.00 0.00 N ATOM 0 H ARG A 16 -1.260 4.345 -2.058 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.628 4.442 -4.670 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.655 6.648 -4.387 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.128 5.961 -3.869 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.069 4.855 -6.137 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.374 5.717 -6.632 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.124 7.093 -5.575 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.826 6.807 -7.278 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.311 8.910 -5.654 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.030 6.754 -8.375 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.206 7.864 -9.089 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.806 10.333 -6.598 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.642 9.882 -8.087 1.00 0.00 H new ATOM 259 N VAL A 17 -1.238 2.459 -5.274 1.00 0.00 N ATOM 260 CA VAL A 17 -0.494 1.249 -5.592 1.00 0.00 C ATOM 261 C VAL A 17 0.784 1.559 -6.367 1.00 0.00 C ATOM 262 O VAL A 17 0.816 2.447 -7.223 1.00 0.00 O ATOM 263 CB VAL A 17 -1.365 0.242 -6.380 1.00 0.00 C ATOM 264 CG1 VAL A 17 -1.836 0.834 -7.701 1.00 0.00 C ATOM 265 CG2 VAL A 17 -0.623 -1.069 -6.609 1.00 0.00 C ATOM 0 H VAL A 17 -2.085 2.590 -5.827 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.212 0.793 -4.643 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.246 0.029 -5.775 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.445 0.102 -8.231 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.429 1.728 -7.508 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.972 1.096 -8.311 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.261 -1.756 -7.165 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.287 -0.878 -7.178 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.363 -1.513 -5.648 1.00 0.00 H new ATOM 275 N ARG A 18 1.826 0.812 -6.053 1.00 0.00 N ATOM 276 CA ARG A 18 3.121 0.960 -6.700 1.00 0.00 C ATOM 277 C ARG A 18 3.449 -0.292 -7.492 1.00 0.00 C ATOM 278 O ARG A 18 3.938 -0.222 -8.617 1.00 0.00 O ATOM 279 CB ARG A 18 4.214 1.216 -5.666 1.00 0.00 C ATOM 280 CG ARG A 18 4.349 2.666 -5.247 1.00 0.00 C ATOM 281 CD ARG A 18 5.015 3.500 -6.332 1.00 0.00 C ATOM 282 NE ARG A 18 5.467 4.802 -5.829 1.00 0.00 N ATOM 283 CZ ARG A 18 6.451 4.963 -4.935 1.00 0.00 C ATOM 284 NH1 ARG A 18 7.129 3.910 -4.482 1.00 0.00 N ATOM 285 NH2 ARG A 18 6.765 6.179 -4.503 1.00 0.00 N ATOM 0 H ARG A 18 1.800 0.083 -5.340 1.00 0.00 H new ATOM 0 HA ARG A 18 3.073 1.814 -7.375 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.010 0.612 -4.782 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.167 0.877 -6.071 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.363 3.075 -5.026 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.933 2.728 -4.329 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.866 2.953 -6.737 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.314 3.653 -7.153 1.00 0.00 H new ATOM 0 HE ARG A 18 5.002 5.638 -6.183 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.900 2.974 -4.816 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.877 4.040 -3.801 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.256 6.991 -4.852 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.515 6.301 -3.822 1.00 0.00 H new ATOM 299 N GLY A 19 3.173 -1.435 -6.889 1.00 0.00 N ATOM 300 CA GLY A 19 3.437 -2.701 -7.541 1.00 0.00 C ATOM 301 C GLY A 19 3.187 -3.878 -6.627 1.00 0.00 C ATOM 302 O GLY A 19 2.388 -3.786 -5.699 1.00 0.00 O ATOM 0 H GLY A 19 2.769 -1.511 -5.955 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.807 -2.790 -8.426 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.472 -2.722 -7.883 1.00 0.00 H new ATOM 306 N THR A 20 3.876 -4.976 -6.879 1.00 0.00 N ATOM 307 CA THR A 20 3.737 -6.178 -6.074 1.00 0.00 C ATOM 308 C THR A 20 4.783 -6.217 -4.964 1.00 0.00 C ATOM 309 O THR A 20 5.874 -5.672 -5.115 1.00 0.00 O ATOM 310 CB THR A 20 3.866 -7.439 -6.946 1.00 0.00 C ATOM 311 OG1 THR A 20 4.963 -7.284 -7.859 1.00 0.00 O ATOM 312 CG2 THR A 20 2.584 -7.700 -7.722 1.00 0.00 C ATOM 0 H THR A 20 4.545 -5.061 -7.644 1.00 0.00 H new ATOM 0 HA THR A 20 2.745 -6.157 -5.623 1.00 0.00 H new ATOM 0 HB THR A 20 4.049 -8.292 -6.292 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.044 -8.089 -8.412 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.703 -8.597 -8.330 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.759 -7.841 -7.024 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.371 -6.849 -8.369 1.00 0.00 H new ATOM 320 N CYS A 21 4.448 -6.859 -3.855 1.00 0.00 N ATOM 321 CA CYS A 21 5.367 -6.964 -2.732 1.00 0.00 C ATOM 322 C CYS A 21 5.789 -8.411 -2.528 1.00 0.00 C ATOM 323 O CYS A 21 6.974 -8.717 -2.414 1.00 0.00 O ATOM 324 CB CYS A 21 4.704 -6.428 -1.466 1.00 0.00 C ATOM 325 SG CYS A 21 5.693 -6.630 0.047 1.00 0.00 S ATOM 0 H CYS A 21 3.547 -7.315 -3.709 1.00 0.00 H new ATOM 0 HA CYS A 21 6.255 -6.370 -2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.488 -5.369 -1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.748 -6.933 -1.330 1.00 0.00 H new ATOM 330 N GLY A 22 4.807 -9.297 -2.492 1.00 0.00 N ATOM 331 CA GLY A 22 5.088 -10.703 -2.308 1.00 0.00 C ATOM 332 C GLY A 22 3.864 -11.560 -2.527 1.00 0.00 C ATOM 333 O GLY A 22 2.947 -11.161 -3.249 1.00 0.00 O ATOM 0 H GLY A 22 3.818 -9.066 -2.587 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.873 -11.009 -3.000 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.470 -10.867 -1.300 1.00 0.00 H new ATOM 337 N ILE A 23 3.851 -12.733 -1.902 1.00 0.00 N ATOM 338 CA ILE A 23 2.736 -13.669 -2.020 1.00 0.00 C ATOM 339 C ILE A 23 1.433 -13.053 -1.511 1.00 0.00 C ATOM 340 O ILE A 23 1.130 -13.092 -0.323 1.00 0.00 O ATOM 341 CB ILE A 23 3.007 -15.016 -1.289 1.00 0.00 C ATOM 342 CG1 ILE A 23 3.438 -14.812 0.180 1.00 0.00 C ATOM 343 CG2 ILE A 23 4.051 -15.823 -2.048 1.00 0.00 C ATOM 344 CD1 ILE A 23 4.888 -14.401 0.371 1.00 0.00 C ATOM 0 H ILE A 23 4.608 -13.061 -1.302 1.00 0.00 H new ATOM 0 HA ILE A 23 2.634 -13.884 -3.084 1.00 0.00 H new ATOM 0 HB ILE A 23 2.069 -15.571 -1.269 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.798 -14.052 0.629 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.263 -15.739 0.726 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.233 -16.763 -1.528 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.689 -16.030 -3.055 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.979 -15.255 -2.105 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.095 -14.282 1.434 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.541 -15.169 -0.043 1.00 0.00 H new ATOM 0 HD13 ILE A 23 5.069 -13.456 -0.142 1.00 0.00 H new ATOM 356 N ARG A 24 0.682 -12.469 -2.441 1.00 0.00 N ATOM 357 CA ARG A 24 -0.589 -11.807 -2.149 1.00 0.00 C ATOM 358 C ARG A 24 -0.374 -10.510 -1.372 1.00 0.00 C ATOM 359 O ARG A 24 -1.260 -10.053 -0.646 1.00 0.00 O ATOM 360 CB ARG A 24 -1.551 -12.732 -1.389 1.00 0.00 C ATOM 361 CG ARG A 24 -2.036 -13.919 -2.209 1.00 0.00 C ATOM 362 CD ARG A 24 -2.692 -13.473 -3.507 1.00 0.00 C ATOM 363 NE ARG A 24 -3.786 -12.525 -3.278 1.00 0.00 N ATOM 364 CZ ARG A 24 -4.503 -11.962 -4.254 1.00 0.00 C ATOM 365 NH1 ARG A 24 -4.256 -12.264 -5.526 1.00 0.00 N ATOM 366 NH2 ARG A 24 -5.471 -11.100 -3.956 1.00 0.00 N ATOM 0 H ARG A 24 0.940 -12.441 -3.428 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.046 -11.562 -3.108 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.053 -13.101 -0.492 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.414 -12.153 -1.060 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.195 -14.575 -2.433 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.747 -14.501 -1.623 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.943 -13.012 -4.151 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.075 -14.345 -4.037 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.014 -12.280 -2.314 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.517 -12.928 -5.758 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.806 -11.832 -6.269 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.666 -10.869 -2.982 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.018 -10.670 -4.702 1.00 0.00 H new ATOM 380 N PHE A 25 0.788 -9.894 -1.567 1.00 0.00 N ATOM 381 CA PHE A 25 1.102 -8.624 -0.925 1.00 0.00 C ATOM 382 C PHE A 25 1.402 -7.604 -2.000 1.00 0.00 C ATOM 383 O PHE A 25 2.083 -7.911 -2.981 1.00 0.00 O ATOM 384 CB PHE A 25 2.312 -8.717 0.014 1.00 0.00 C ATOM 385 CG PHE A 25 2.068 -9.440 1.313 1.00 0.00 C ATOM 386 CD1 PHE A 25 1.606 -10.743 1.333 1.00 0.00 C ATOM 387 CD2 PHE A 25 2.319 -8.807 2.520 1.00 0.00 C ATOM 388 CE1 PHE A 25 1.395 -11.403 2.529 1.00 0.00 C ATOM 389 CE2 PHE A 25 2.112 -9.460 3.719 1.00 0.00 C ATOM 390 CZ PHE A 25 1.648 -10.760 3.724 1.00 0.00 C ATOM 0 H PHE A 25 1.529 -10.256 -2.167 1.00 0.00 H new ATOM 0 HA PHE A 25 0.240 -8.336 -0.322 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.123 -9.218 -0.514 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.655 -7.707 0.239 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.407 -11.252 0.401 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.681 -7.790 2.523 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.033 -12.420 2.529 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.313 -8.954 4.652 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.483 -11.273 4.660 1.00 0.00 H new ATOM 400 N LEU A 26 0.906 -6.403 -1.821 1.00 0.00 N ATOM 401 CA LEU A 26 1.133 -5.345 -2.779 1.00 0.00 C ATOM 402 C LEU A 26 1.944 -4.228 -2.169 1.00 0.00 C ATOM 403 O LEU A 26 1.860 -3.947 -0.974 1.00 0.00 O ATOM 404 CB LEU A 26 -0.184 -4.797 -3.320 1.00 0.00 C ATOM 405 CG LEU A 26 -0.908 -5.725 -4.286 1.00 0.00 C ATOM 406 CD1 LEU A 26 -2.320 -5.229 -4.551 1.00 0.00 C ATOM 407 CD2 LEU A 26 -0.138 -5.847 -5.591 1.00 0.00 C ATOM 0 H LEU A 26 0.340 -6.132 -1.017 1.00 0.00 H new ATOM 0 HA LEU A 26 1.696 -5.773 -3.609 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.845 -4.581 -2.480 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.011 -3.850 -3.824 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.969 -6.712 -3.827 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.820 -5.906 -5.244 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.875 -5.194 -3.614 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.279 -4.230 -4.986 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.672 -6.514 -6.267 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.044 -4.863 -6.051 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.855 -6.251 -5.391 1.00 0.00 H new ATOM 419 N TYR A 27 2.711 -3.594 -3.017 1.00 0.00 N ATOM 420 CA TYR A 27 3.539 -2.475 -2.621 1.00 0.00 C ATOM 421 C TYR A 27 2.754 -1.198 -2.867 1.00 0.00 C ATOM 422 O TYR A 27 2.388 -0.904 -4.010 1.00 0.00 O ATOM 423 CB TYR A 27 4.849 -2.484 -3.419 1.00 0.00 C ATOM 424 CG TYR A 27 5.795 -1.349 -3.092 1.00 0.00 C ATOM 425 CD1 TYR A 27 5.990 -0.921 -1.784 1.00 0.00 C ATOM 426 CD2 TYR A 27 6.501 -0.708 -4.102 1.00 0.00 C ATOM 427 CE1 TYR A 27 6.858 0.116 -1.496 1.00 0.00 C ATOM 428 CE2 TYR A 27 7.369 0.326 -3.823 1.00 0.00 C ATOM 429 CZ TYR A 27 7.545 0.736 -2.520 1.00 0.00 C ATOM 430 OH TYR A 27 8.409 1.771 -2.241 1.00 0.00 O ATOM 0 H TYR A 27 2.782 -3.836 -4.005 1.00 0.00 H new ATOM 0 HA TYR A 27 3.799 -2.543 -1.565 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.361 -3.429 -3.240 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.612 -2.446 -4.482 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.455 -1.406 -0.981 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.367 -1.026 -5.126 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.998 0.439 -0.475 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.908 0.812 -4.622 1.00 0.00 H new ATOM 0 HH TYR A 27 8.811 2.095 -3.074 1.00 0.00 H new ATOM 440 N CYS A 28 2.466 -0.463 -1.802 1.00 0.00 N ATOM 441 CA CYS A 28 1.686 0.759 -1.919 1.00 0.00 C ATOM 442 C CYS A 28 2.314 1.895 -1.126 1.00 0.00 C ATOM 443 O CYS A 28 3.269 1.697 -0.371 1.00 0.00 O ATOM 444 CB CYS A 28 0.261 0.531 -1.406 1.00 0.00 C ATOM 445 SG CYS A 28 -0.559 -0.963 -2.053 1.00 0.00 S ATOM 0 H CYS A 28 2.759 -0.691 -0.852 1.00 0.00 H new ATOM 0 HA CYS A 28 1.665 1.032 -2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.288 0.471 -0.318 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.345 1.400 -1.662 1.00 0.00 H new ATOM 450 N CYS A 29 1.751 3.077 -1.294 1.00 0.00 N ATOM 451 CA CYS A 29 2.209 4.263 -0.596 1.00 0.00 C ATOM 452 C CYS A 29 0.999 5.049 -0.113 1.00 0.00 C ATOM 453 O CYS A 29 0.064 5.287 -0.884 1.00 0.00 O ATOM 454 CB CYS A 29 3.060 5.145 -1.515 1.00 0.00 C ATOM 455 SG CYS A 29 4.410 4.265 -2.369 1.00 0.00 S ATOM 0 H CYS A 29 0.962 3.242 -1.919 1.00 0.00 H new ATOM 0 HA CYS A 29 2.825 3.959 0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.411 5.602 -2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.488 5.956 -0.926 1.00 0.00 H new ATOM 0 HG CYS A 29 5.471 5.016 -2.392 1.00 0.00 H new