USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 209 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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0294) USER MOD Single : A 10 HIS : no HD1:sc= -0.0622 X(o=-0.062,f=-0.52) USER MOD Single : A 12 LYS NZ :NH3+ -168:sc= -0.0387 (180deg=-0.248) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= -1.93! USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 3.416 2.963 0.252 1.00 0.00 N ATOM 59 CA TYR A 5 3.663 1.801 1.096 1.00 0.00 C ATOM 60 C TYR A 5 3.059 0.539 0.497 1.00 0.00 C ATOM 61 O TYR A 5 1.990 0.576 -0.113 1.00 0.00 O ATOM 62 CB TYR A 5 3.060 2.003 2.489 1.00 0.00 C ATOM 63 CG TYR A 5 3.554 3.227 3.225 1.00 0.00 C ATOM 64 CD1 TYR A 5 2.998 4.478 2.985 1.00 0.00 C ATOM 65 CD2 TYR A 5 4.563 3.129 4.173 1.00 0.00 C ATOM 66 CE1 TYR A 5 3.438 5.597 3.666 1.00 0.00 C ATOM 67 CE2 TYR A 5 5.008 4.243 4.859 1.00 0.00 C ATOM 68 CZ TYR A 5 4.442 5.474 4.601 1.00 0.00 C ATOM 69 OH TYR A 5 4.881 6.586 5.282 1.00 0.00 O ATOM 0 HA TYR A 5 4.745 1.688 1.167 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.976 2.067 2.394 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.275 1.122 3.093 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.209 4.577 2.254 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.008 2.166 4.378 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.997 6.563 3.466 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.795 4.150 5.593 1.00 0.00 H new ATOM 0 HH TYR A 5 5.592 6.328 5.906 1.00 0.00 H new ATOM 79 N CYS A 6 3.735 -0.580 0.710 1.00 0.00 N ATOM 80 CA CYS A 6 3.251 -1.864 0.237 1.00 0.00 C ATOM 81 C CYS A 6 2.188 -2.380 1.191 1.00 0.00 C ATOM 82 O CYS A 6 2.381 -2.386 2.409 1.00 0.00 O ATOM 83 CB CYS A 6 4.380 -2.891 0.144 1.00 0.00 C ATOM 84 SG CYS A 6 5.635 -2.523 -1.121 1.00 0.00 S ATOM 0 H CYS A 6 4.623 -0.622 1.209 1.00 0.00 H new ATOM 0 HA CYS A 6 2.836 -1.722 -0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.871 -2.961 1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.947 -3.869 -0.066 1.00 0.00 H new ATOM 89 N ARG A 7 1.075 -2.806 0.642 1.00 0.00 N ATOM 90 CA ARG A 7 -0.019 -3.323 1.442 1.00 0.00 C ATOM 91 C ARG A 7 -0.385 -4.714 0.967 1.00 0.00 C ATOM 92 O ARG A 7 -0.352 -5.000 -0.229 1.00 0.00 O ATOM 93 CB ARG A 7 -1.237 -2.406 1.360 1.00 0.00 C ATOM 94 CG ARG A 7 -0.937 -0.943 1.654 1.00 0.00 C ATOM 95 CD ARG A 7 -0.380 -0.756 3.054 1.00 0.00 C ATOM 96 NE ARG A 7 -0.262 0.655 3.402 1.00 0.00 N ATOM 97 CZ ARG A 7 0.378 1.116 4.471 1.00 0.00 C ATOM 98 NH1 ARG A 7 0.979 0.277 5.309 1.00 0.00 N ATOM 99 NH2 ARG A 7 0.424 2.422 4.689 1.00 0.00 N ATOM 0 H ARG A 7 0.899 -2.806 -0.363 1.00 0.00 H new ATOM 0 HA ARG A 7 0.304 -3.367 2.482 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.670 -2.483 0.362 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.992 -2.759 2.063 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.222 -0.564 0.924 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.848 -0.355 1.543 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.029 -1.256 3.774 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.599 -1.231 3.123 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.701 1.335 2.782 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.950 -0.727 5.133 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.469 0.638 6.128 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.030 3.064 4.039 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.913 2.786 5.507 1.00 0.00 H new ATOM 113 N LYS A 8 -0.716 -5.582 1.903 1.00 0.00 N ATOM 114 CA LYS A 8 -1.072 -6.949 1.568 1.00 0.00 C ATOM 115 C LYS A 8 -2.555 -7.068 1.231 1.00 0.00 C ATOM 116 O LYS A 8 -3.424 -6.669 2.012 1.00 0.00 O ATOM 117 CB LYS A 8 -0.700 -7.909 2.707 1.00 0.00 C ATOM 118 CG LYS A 8 -1.391 -7.618 4.032 1.00 0.00 C ATOM 119 CD LYS A 8 -1.070 -8.686 5.067 1.00 0.00 C ATOM 120 CE LYS A 8 -1.867 -8.492 6.347 1.00 0.00 C ATOM 121 NZ LYS A 8 -1.526 -7.215 7.033 1.00 0.00 N ATOM 0 H LYS A 8 -0.746 -5.367 2.900 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.501 -7.230 0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.943 -8.926 2.401 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.379 -7.871 2.859 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.076 -6.643 4.403 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.469 -7.568 3.880 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.285 -9.671 4.651 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.004 -8.662 5.295 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.932 -8.505 6.115 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.677 -9.327 7.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.055 -7.148 7.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.506 -7.190 7.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.779 -6.414 6.420 1.00 0.00 H new ATOM 135 N GLY A 9 -2.831 -7.627 0.063 1.00 0.00 N ATOM 136 CA GLY A 9 -4.200 -7.815 -0.380 1.00 0.00 C ATOM 137 C GLY A 9 -4.848 -6.556 -0.919 1.00 0.00 C ATOM 138 O GLY A 9 -5.458 -6.578 -1.984 1.00 0.00 O ATOM 0 H GLY A 9 -2.124 -7.958 -0.594 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.219 -8.582 -1.154 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.794 -8.189 0.454 1.00 0.00 H new ATOM 142 N HIS A 10 -4.720 -5.463 -0.184 1.00 0.00 N ATOM 143 CA HIS A 10 -5.302 -4.190 -0.591 1.00 0.00 C ATOM 144 C HIS A 10 -4.757 -3.049 0.243 1.00 0.00 C ATOM 145 O HIS A 10 -4.288 -3.253 1.364 1.00 0.00 O ATOM 146 CB HIS A 10 -6.834 -4.204 -0.484 1.00 0.00 C ATOM 147 CG HIS A 10 -7.356 -4.462 0.901 1.00 0.00 C ATOM 148 ND1 HIS A 10 -7.171 -5.655 1.571 1.00 0.00 N ATOM 149 CD2 HIS A 10 -8.056 -3.668 1.745 1.00 0.00 C ATOM 150 CE1 HIS A 10 -7.734 -5.581 2.762 1.00 0.00 C ATOM 151 NE2 HIS A 10 -8.277 -4.385 2.894 1.00 0.00 N ATOM 0 H HIS A 10 -4.216 -5.430 0.702 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.025 -4.040 -1.635 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.219 -3.246 -0.832 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.226 -4.968 -1.155 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.381 -2.657 1.550 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.748 -6.366 3.503 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -8.779 -4.049 3.716 1.00 0.00 H new ATOM 160 N CYS A 11 -4.831 -1.861 -0.321 1.00 0.00 N ATOM 161 CA CYS A 11 -4.356 -0.647 0.332 1.00 0.00 C ATOM 162 C CYS A 11 -5.253 -0.258 1.494 1.00 0.00 C ATOM 163 O CYS A 11 -6.408 -0.694 1.582 1.00 0.00 O ATOM 164 CB CYS A 11 -4.330 0.507 -0.671 1.00 0.00 C ATOM 165 SG CYS A 11 -3.789 0.019 -2.336 1.00 0.00 S ATOM 0 H CYS A 11 -5.223 -1.704 -1.249 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.353 -0.846 0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.327 0.942 -0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.666 1.286 -0.297 1.00 0.00 H new ATOM 170 N LYS A 12 -4.736 0.606 2.351 1.00 0.00 N ATOM 171 CA LYS A 12 -5.499 1.115 3.470 1.00 0.00 C ATOM 172 C LYS A 12 -6.535 2.080 2.912 1.00 0.00 C ATOM 173 O LYS A 12 -6.271 2.725 1.899 1.00 0.00 O ATOM 174 CB LYS A 12 -4.575 1.828 4.468 1.00 0.00 C ATOM 175 CG LYS A 12 -5.294 2.488 5.637 1.00 0.00 C ATOM 176 CD LYS A 12 -5.919 1.466 6.573 1.00 0.00 C ATOM 177 CE LYS A 12 -6.659 2.140 7.720 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.766 3.030 8.516 1.00 0.00 N ATOM 0 H LYS A 12 -3.785 0.969 2.289 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.988 0.301 4.005 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.859 1.106 4.860 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.003 2.587 3.935 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.589 3.106 6.194 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.069 3.153 5.257 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.609 0.834 6.015 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.142 0.814 6.973 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.490 2.723 7.322 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.087 1.379 8.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.247 3.307 9.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.887 2.524 8.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.540 3.881 7.962 1.00 0.00 H new ATOM 192 N ARG A 13 -7.702 2.164 3.543 1.00 0.00 N ATOM 193 CA ARG A 13 -8.764 3.056 3.075 1.00 0.00 C ATOM 194 C ARG A 13 -8.252 4.493 2.986 1.00 0.00 C ATOM 195 O ARG A 13 -8.269 5.233 3.969 1.00 0.00 O ATOM 196 CB ARG A 13 -9.975 2.976 4.012 1.00 0.00 C ATOM 197 CG ARG A 13 -11.145 3.858 3.595 1.00 0.00 C ATOM 198 CD ARG A 13 -11.708 3.449 2.241 1.00 0.00 C ATOM 199 NE ARG A 13 -12.851 4.278 1.851 1.00 0.00 N ATOM 200 CZ ARG A 13 -13.532 4.130 0.712 1.00 0.00 C ATOM 201 NH1 ARG A 13 -13.182 3.187 -0.159 1.00 0.00 N ATOM 202 NH2 ARG A 13 -14.562 4.928 0.443 1.00 0.00 N ATOM 0 H ARG A 13 -7.939 1.628 4.378 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.073 2.738 2.079 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.314 1.941 4.062 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.662 3.258 5.017 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.931 3.799 4.348 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.820 4.898 3.554 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.927 3.528 1.484 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.013 2.403 2.276 1.00 0.00 H new ATOM 0 HE ARG A 13 -13.146 5.016 2.491 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.392 2.575 0.043 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.704 3.076 -1.028 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.832 5.654 1.107 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.082 4.814 -0.427 1.00 0.00 H new ATOM 216 N GLY A 14 -7.766 4.859 1.807 1.00 0.00 N ATOM 217 CA GLY A 14 -7.224 6.180 1.598 1.00 0.00 C ATOM 218 C GLY A 14 -6.066 6.169 0.616 1.00 0.00 C ATOM 219 O GLY A 14 -5.803 7.168 -0.053 1.00 0.00 O ATOM 0 H GLY A 14 -7.739 4.254 0.986 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.008 6.839 1.227 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.888 6.589 2.551 1.00 0.00 H new ATOM 223 N GLU A 15 -5.363 5.044 0.536 1.00 0.00 N ATOM 224 CA GLU A 15 -4.228 4.925 -0.361 1.00 0.00 C ATOM 225 C GLU A 15 -4.660 4.542 -1.764 1.00 0.00 C ATOM 226 O GLU A 15 -5.482 3.647 -1.965 1.00 0.00 O ATOM 227 CB GLU A 15 -3.235 3.905 0.174 1.00 0.00 C ATOM 228 CG GLU A 15 -2.662 4.294 1.518 1.00 0.00 C ATOM 229 CD GLU A 15 -1.826 3.197 2.133 1.00 0.00 C ATOM 230 OE1 GLU A 15 -2.301 2.044 2.195 1.00 0.00 O ATOM 231 OE2 GLU A 15 -0.697 3.486 2.574 1.00 0.00 O ATOM 0 H GLU A 15 -5.562 4.205 1.082 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.748 5.902 -0.413 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.727 2.936 0.261 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.422 3.786 -0.542 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.052 5.190 1.403 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.477 4.548 2.196 1.00 0.00 H new ATOM 238 N ARG A 16 -4.081 5.227 -2.724 1.00 0.00 N ATOM 239 CA ARG A 16 -4.359 4.984 -4.129 1.00 0.00 C ATOM 240 C ARG A 16 -3.344 3.980 -4.671 1.00 0.00 C ATOM 241 O ARG A 16 -2.137 4.173 -4.523 1.00 0.00 O ATOM 242 CB ARG A 16 -4.290 6.310 -4.906 1.00 0.00 C ATOM 243 CG ARG A 16 -5.062 6.327 -6.223 1.00 0.00 C ATOM 244 CD ARG A 16 -4.385 5.497 -7.304 1.00 0.00 C ATOM 245 NE ARG A 16 -5.053 5.613 -8.606 1.00 0.00 N ATOM 246 CZ ARG A 16 -6.285 5.161 -8.874 1.00 0.00 C ATOM 247 NH1 ARG A 16 -6.995 4.539 -7.937 1.00 0.00 N ATOM 248 NH2 ARG A 16 -6.799 5.326 -10.090 1.00 0.00 N ATOM 0 H ARG A 16 -3.403 5.970 -2.557 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.361 4.571 -4.248 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.671 7.108 -4.268 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.244 6.539 -5.112 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.070 5.947 -6.055 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.163 7.356 -6.569 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.347 5.814 -7.403 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.372 4.451 -6.999 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.542 6.071 -9.361 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.602 4.403 -7.006 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.932 4.198 -8.150 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.255 5.795 -10.814 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.737 4.983 -10.298 1.00 0.00 H new ATOM 262 N VAL A 17 -3.835 2.909 -5.285 1.00 0.00 N ATOM 263 CA VAL A 17 -2.969 1.872 -5.840 1.00 0.00 C ATOM 264 C VAL A 17 -2.039 2.443 -6.902 1.00 0.00 C ATOM 265 O VAL A 17 -2.486 3.033 -7.888 1.00 0.00 O ATOM 266 CB VAL A 17 -3.790 0.723 -6.467 1.00 0.00 C ATOM 267 CG1 VAL A 17 -2.889 -0.449 -6.829 1.00 0.00 C ATOM 268 CG2 VAL A 17 -4.905 0.277 -5.533 1.00 0.00 C ATOM 0 H VAL A 17 -4.832 2.735 -5.412 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.380 1.481 -5.011 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.247 1.097 -7.383 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.488 -1.246 -7.269 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.137 -0.122 -7.547 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.395 -0.820 -5.931 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.467 -0.532 -5.998 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.475 -0.073 -4.594 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.572 1.116 -5.336 1.00 0.00 H new ATOM 278 N ARG A 18 -0.749 2.255 -6.692 1.00 0.00 N ATOM 279 CA ARG A 18 0.262 2.729 -7.616 1.00 0.00 C ATOM 280 C ARG A 18 0.759 1.573 -8.470 1.00 0.00 C ATOM 281 O ARG A 18 1.116 1.751 -9.635 1.00 0.00 O ATOM 282 CB ARG A 18 1.428 3.364 -6.855 1.00 0.00 C ATOM 283 CG ARG A 18 2.537 3.883 -7.757 1.00 0.00 C ATOM 284 CD ARG A 18 2.030 4.960 -8.702 1.00 0.00 C ATOM 285 NE ARG A 18 3.047 5.370 -9.671 1.00 0.00 N ATOM 286 CZ ARG A 18 3.469 4.613 -10.691 1.00 0.00 C ATOM 287 NH1 ARG A 18 2.922 3.420 -10.917 1.00 0.00 N ATOM 288 NH2 ARG A 18 4.429 5.060 -11.496 1.00 0.00 N ATOM 0 H ARG A 18 -0.374 1.770 -5.877 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.179 3.487 -8.263 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.049 4.187 -6.249 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.845 2.628 -6.168 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.346 4.285 -7.146 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.954 3.058 -8.335 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.153 4.591 -9.233 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.711 5.827 -8.124 1.00 0.00 H new ATOM 0 HE ARG A 18 3.462 6.295 -9.562 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.176 3.078 -10.311 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.249 2.849 -11.696 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.843 5.979 -11.336 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.752 4.484 -12.274 1.00 0.00 H new ATOM 302 N GLY A 19 0.783 0.394 -7.873 1.00 0.00 N ATOM 303 CA GLY A 19 1.237 -0.785 -8.578 1.00 0.00 C ATOM 304 C GLY A 19 1.299 -2.002 -7.682 1.00 0.00 C ATOM 305 O GLY A 19 0.597 -2.077 -6.678 1.00 0.00 O ATOM 0 H GLY A 19 0.495 0.231 -6.908 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.567 -0.986 -9.414 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.224 -0.596 -8.999 1.00 0.00 H new ATOM 309 N THR A 20 2.142 -2.947 -8.048 1.00 0.00 N ATOM 310 CA THR A 20 2.305 -4.173 -7.282 1.00 0.00 C ATOM 311 C THR A 20 3.680 -4.231 -6.626 1.00 0.00 C ATOM 312 O THR A 20 4.671 -3.800 -7.211 1.00 0.00 O ATOM 313 CB THR A 20 2.115 -5.406 -8.184 1.00 0.00 C ATOM 314 OG1 THR A 20 2.819 -5.217 -9.418 1.00 0.00 O ATOM 315 CG2 THR A 20 0.640 -5.653 -8.464 1.00 0.00 C ATOM 0 H THR A 20 2.731 -2.891 -8.879 1.00 0.00 H new ATOM 0 HA THR A 20 1.543 -4.177 -6.502 1.00 0.00 H new ATOM 0 HB THR A 20 2.516 -6.277 -7.665 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.697 -6.005 -9.988 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.533 -6.529 -9.103 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.115 -5.823 -7.524 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.214 -4.784 -8.966 1.00 0.00 H new ATOM 323 N CYS A 21 3.733 -4.773 -5.419 1.00 0.00 N ATOM 324 CA CYS A 21 4.987 -4.902 -4.689 1.00 0.00 C ATOM 325 C CYS A 21 5.547 -6.303 -4.845 1.00 0.00 C ATOM 326 O CYS A 21 6.753 -6.499 -4.972 1.00 0.00 O ATOM 327 CB CYS A 21 4.781 -4.578 -3.210 1.00 0.00 C ATOM 328 SG CYS A 21 4.631 -2.796 -2.863 1.00 0.00 S ATOM 0 H CYS A 21 2.918 -5.133 -4.921 1.00 0.00 H new ATOM 0 HA CYS A 21 5.702 -4.191 -5.104 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.882 -5.084 -2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.618 -4.981 -2.639 1.00 0.00 H new ATOM 333 N GLY A 22 4.654 -7.270 -4.837 1.00 0.00 N ATOM 334 CA GLY A 22 5.052 -8.647 -4.980 1.00 0.00 C ATOM 335 C GLY A 22 3.890 -9.582 -4.762 1.00 0.00 C ATOM 336 O GLY A 22 2.731 -9.188 -4.925 1.00 0.00 O ATOM 0 H GLY A 22 3.650 -7.124 -4.733 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.467 -8.806 -5.975 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.843 -8.875 -4.265 1.00 0.00 H new ATOM 340 N ILE A 23 4.193 -10.812 -4.383 1.00 0.00 N ATOM 341 CA ILE A 23 3.166 -11.808 -4.135 1.00 0.00 C ATOM 342 C ILE A 23 2.247 -11.366 -3.003 1.00 0.00 C ATOM 343 O ILE A 23 2.641 -11.366 -1.841 1.00 0.00 O ATOM 344 CB ILE A 23 3.783 -13.181 -3.791 1.00 0.00 C ATOM 345 CG1 ILE A 23 4.750 -13.620 -4.896 1.00 0.00 C ATOM 346 CG2 ILE A 23 2.687 -14.223 -3.594 1.00 0.00 C ATOM 347 CD1 ILE A 23 5.487 -14.908 -4.588 1.00 0.00 C ATOM 0 H ILE A 23 5.146 -11.145 -4.240 1.00 0.00 H new ATOM 0 HA ILE A 23 2.585 -11.908 -5.052 1.00 0.00 H new ATOM 0 HB ILE A 23 4.341 -13.089 -2.859 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.193 -13.744 -5.825 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.478 -12.827 -5.065 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.139 -15.185 -3.352 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.033 -13.914 -2.778 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.104 -14.316 -4.511 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.152 -15.154 -5.416 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.072 -14.783 -3.677 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.767 -15.715 -4.449 1.00 0.00 H new ATOM 359 N ARG A 24 1.021 -10.997 -3.374 1.00 0.00 N ATOM 360 CA ARG A 24 -0.008 -10.550 -2.430 1.00 0.00 C ATOM 361 C ARG A 24 0.257 -9.154 -1.861 1.00 0.00 C ATOM 362 O ARG A 24 -0.395 -8.760 -0.895 1.00 0.00 O ATOM 363 CB ARG A 24 -0.168 -11.550 -1.276 1.00 0.00 C ATOM 364 CG ARG A 24 -0.900 -12.832 -1.652 1.00 0.00 C ATOM 365 CD ARG A 24 -2.393 -12.600 -1.872 1.00 0.00 C ATOM 366 NE ARG A 24 -2.685 -11.872 -3.114 1.00 0.00 N ATOM 367 CZ ARG A 24 -2.539 -12.383 -4.343 1.00 0.00 C ATOM 368 NH1 ARG A 24 -2.124 -13.636 -4.505 1.00 0.00 N ATOM 369 NH2 ARG A 24 -2.822 -11.637 -5.408 1.00 0.00 N ATOM 0 H ARG A 24 0.710 -10.999 -4.345 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.932 -10.497 -3.005 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.820 -11.808 -0.895 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.706 -11.064 -0.462 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.461 -13.246 -2.559 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.761 -13.572 -0.864 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.905 -13.562 -1.893 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.797 -12.042 -1.027 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.022 -10.912 -3.035 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.915 -14.213 -3.691 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.015 -14.020 -5.444 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.149 -10.679 -5.287 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.712 -12.024 -6.345 1.00 0.00 H new ATOM 383 N PHE A 25 1.174 -8.387 -2.452 1.00 0.00 N ATOM 384 CA PHE A 25 1.434 -7.047 -1.953 1.00 0.00 C ATOM 385 C PHE A 25 1.336 -6.039 -3.077 1.00 0.00 C ATOM 386 O PHE A 25 1.869 -6.249 -4.166 1.00 0.00 O ATOM 387 CB PHE A 25 2.805 -6.951 -1.276 1.00 0.00 C ATOM 388 CG PHE A 25 2.886 -7.692 0.032 1.00 0.00 C ATOM 389 CD1 PHE A 25 2.942 -9.076 0.060 1.00 0.00 C ATOM 390 CD2 PHE A 25 2.887 -7.002 1.235 1.00 0.00 C ATOM 391 CE1 PHE A 25 2.995 -9.758 1.258 1.00 0.00 C ATOM 392 CE2 PHE A 25 2.944 -7.681 2.437 1.00 0.00 C ATOM 393 CZ PHE A 25 2.997 -9.061 2.447 1.00 0.00 C ATOM 0 H PHE A 25 1.734 -8.666 -3.257 1.00 0.00 H new ATOM 0 HA PHE A 25 0.676 -6.822 -1.203 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.563 -7.343 -1.953 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.043 -5.901 -1.104 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.944 -9.628 -0.868 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.843 -5.923 1.232 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.035 -10.837 1.264 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.947 -7.133 3.368 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.040 -9.593 3.386 1.00 0.00 H new ATOM 403 N LEU A 26 0.644 -4.956 -2.799 1.00 0.00 N ATOM 404 CA LEU A 26 0.448 -3.889 -3.764 1.00 0.00 C ATOM 405 C LEU A 26 1.080 -2.608 -3.246 1.00 0.00 C ATOM 406 O LEU A 26 1.042 -2.330 -2.051 1.00 0.00 O ATOM 407 CB LEU A 26 -1.044 -3.651 -4.040 1.00 0.00 C ATOM 408 CG LEU A 26 -1.822 -4.841 -4.620 1.00 0.00 C ATOM 409 CD1 LEU A 26 -2.229 -5.819 -3.527 1.00 0.00 C ATOM 410 CD2 LEU A 26 -3.046 -4.351 -5.379 1.00 0.00 C ATOM 0 H LEU A 26 0.199 -4.787 -1.897 1.00 0.00 H new ATOM 0 HA LEU A 26 0.924 -4.187 -4.698 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.522 -3.351 -3.107 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.136 -2.812 -4.730 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.166 -5.368 -5.313 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.778 -6.651 -3.969 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.337 -6.198 -3.027 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.863 -5.310 -2.801 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.588 -5.205 -5.785 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.696 -3.797 -4.702 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.732 -3.700 -6.195 1.00 0.00 H new ATOM 422 N TYR A 27 1.647 -1.831 -4.144 1.00 0.00 N ATOM 423 CA TYR A 27 2.269 -0.575 -3.781 1.00 0.00 C ATOM 424 C TYR A 27 1.217 0.510 -3.866 1.00 0.00 C ATOM 425 O TYR A 27 0.681 0.782 -4.942 1.00 0.00 O ATOM 426 CB TYR A 27 3.432 -0.274 -4.728 1.00 0.00 C ATOM 427 CG TYR A 27 4.454 0.698 -4.180 1.00 0.00 C ATOM 428 CD1 TYR A 27 4.893 0.607 -2.864 1.00 0.00 C ATOM 429 CD2 TYR A 27 4.996 1.692 -4.985 1.00 0.00 C ATOM 430 CE1 TYR A 27 5.840 1.478 -2.366 1.00 0.00 C ATOM 431 CE2 TYR A 27 5.944 2.570 -4.492 1.00 0.00 C ATOM 432 CZ TYR A 27 6.363 2.459 -3.181 1.00 0.00 C ATOM 433 OH TYR A 27 7.303 3.332 -2.685 1.00 0.00 O ATOM 0 H TYR A 27 1.690 -2.050 -5.139 1.00 0.00 H new ATOM 0 HA TYR A 27 2.668 -0.625 -2.768 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.935 -1.209 -4.974 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.031 0.127 -5.659 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.486 -0.159 -2.220 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.672 1.780 -6.011 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.170 1.392 -1.341 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.355 3.339 -5.130 1.00 0.00 H new ATOM 0 HH TYR A 27 7.569 3.960 -3.388 1.00 0.00 H new ATOM 443 N CYS A 28 0.887 1.085 -2.734 1.00 0.00 N ATOM 444 CA CYS A 28 -0.147 2.105 -2.682 1.00 0.00 C ATOM 445 C CYS A 28 0.383 3.423 -2.147 1.00 0.00 C ATOM 446 O CYS A 28 1.163 3.455 -1.198 1.00 0.00 O ATOM 447 CB CYS A 28 -1.300 1.619 -1.812 1.00 0.00 C ATOM 448 SG CYS A 28 -1.782 -0.105 -2.138 1.00 0.00 S ATOM 0 H CYS A 28 1.316 0.868 -1.834 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.496 2.280 -3.700 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.019 1.717 -0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.163 2.265 -1.973 1.00 0.00 H new ATOM 453 N CYS A 29 -0.057 4.508 -2.757 1.00 0.00 N ATOM 454 CA CYS A 29 0.353 5.837 -2.342 1.00 0.00 C ATOM 455 C CYS A 29 -0.832 6.573 -1.734 1.00 0.00 C ATOM 456 O CYS A 29 -1.861 6.736 -2.388 1.00 0.00 O ATOM 457 CB CYS A 29 0.886 6.626 -3.539 1.00 0.00 C ATOM 458 SG CYS A 29 2.099 5.717 -4.552 1.00 0.00 S ATOM 0 H CYS A 29 -0.702 4.494 -3.547 1.00 0.00 H new ATOM 0 HA CYS A 29 1.145 5.744 -1.599 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.047 6.917 -4.171 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.347 7.545 -3.178 1.00 0.00 H new ATOM 0 HG CYS A 29 2.488 6.467 -5.540 1.00 0.00 H new ATOM 463 N PRO A 30 -0.715 7.025 -0.478 1.00 0.00 N ATOM 464 CA PRO A 30 -1.793 7.750 0.200 1.00 0.00 C ATOM 465 C PRO A 30 -2.175 9.014 -0.559 1.00 0.00 C ATOM 466 O PRO A 30 -1.322 9.662 -1.162 1.00 0.00 O ATOM 467 CB PRO A 30 -1.201 8.096 1.567 1.00 0.00 C ATOM 468 CG PRO A 30 -0.078 7.134 1.754 1.00 0.00 C ATOM 469 CD PRO A 30 0.470 6.873 0.380 1.00 0.00 C ATOM 0 HA PRO A 30 -2.708 7.161 0.270 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.847 9.127 1.595 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.945 7.993 2.357 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.688 7.550 2.408 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.427 6.211 2.218 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.254 7.582 0.116 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.902 5.876 0.300 1.00 0.00 H new