USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 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 Set 1.1: A 15 CYS SG : rot 100:sc= 0.426 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= 0.15 USER MOD Set 1.3: A 22 TYR OH : rot 19:sc= 0.0288 USER MOD Set 1.4: A 31 HIS : no HD1:sc= 0.348 K(o=-2.4,f=-5.4) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -3.34! K(o=-2.4!,f=-4.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0489 X(o=-0.049,f=0) USER MOD Single : A 36 THR OG1 : rot 7:sc= 0.586 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.103 -5.945 -7.261 1.00 0.00 N ATOM 122 CA PRO A 12 -9.094 -5.648 -8.696 1.00 0.00 C ATOM 123 C PRO A 12 -7.991 -4.666 -9.078 1.00 0.00 C ATOM 124 O PRO A 12 -7.228 -4.908 -10.013 1.00 0.00 O ATOM 125 CB PRO A 12 -10.471 -5.026 -8.939 1.00 0.00 C ATOM 126 CG PRO A 12 -10.868 -4.458 -7.620 1.00 0.00 C ATOM 127 CD PRO A 12 -10.275 -5.370 -6.581 1.00 0.00 C ATOM 0 HA PRO A 12 -8.902 -6.538 -9.295 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.426 -4.253 -9.706 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.188 -5.773 -9.281 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.495 -3.440 -7.505 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.953 -4.412 -7.525 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.990 -4.823 -5.682 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.981 -6.142 -6.274 1.00 0.00 H new ATOM 135 N TYR A 13 -7.914 -3.558 -8.349 1.00 0.00 N ATOM 136 CA TYR A 13 -6.906 -2.538 -8.613 1.00 0.00 C ATOM 137 C TYR A 13 -5.597 -2.870 -7.904 1.00 0.00 C ATOM 138 O TYR A 13 -5.593 -3.296 -6.749 1.00 0.00 O ATOM 139 CB TYR A 13 -7.409 -1.166 -8.164 1.00 0.00 C ATOM 140 CG TYR A 13 -8.808 -0.848 -8.640 1.00 0.00 C ATOM 141 CD1 TYR A 13 -9.023 -0.251 -9.876 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.915 -1.142 -7.854 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.300 0.042 -10.315 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.195 -0.854 -8.285 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.383 -0.262 -9.517 1.00 0.00 C ATOM 146 OH TYR A 13 -12.656 0.028 -9.950 1.00 0.00 O ATOM 0 H TYR A 13 -8.537 -3.343 -7.571 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.721 -2.515 -9.687 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.385 -1.118 -7.075 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.726 -0.400 -8.532 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.178 -0.012 -10.504 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.772 -1.604 -6.888 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.449 0.507 -11.278 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.044 -1.091 -7.661 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.304 -0.251 -9.270 1.00 0.00 H new ATOM 156 N LYS A 14 -4.485 -2.672 -8.605 1.00 0.00 N ATOM 157 CA LYS A 14 -3.168 -2.947 -8.045 1.00 0.00 C ATOM 158 C LYS A 14 -2.142 -1.935 -8.544 1.00 0.00 C ATOM 159 O LYS A 14 -2.261 -1.410 -9.651 1.00 0.00 O ATOM 160 CB LYS A 14 -2.721 -4.365 -8.410 1.00 0.00 C ATOM 161 CG LYS A 14 -3.683 -5.444 -7.945 1.00 0.00 C ATOM 162 CD LYS A 14 -4.756 -5.720 -8.984 1.00 0.00 C ATOM 163 CE LYS A 14 -4.265 -6.688 -10.049 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.514 -8.106 -9.668 1.00 0.00 N ATOM 0 H LYS A 14 -4.471 -2.322 -9.563 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.238 -2.863 -6.961 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.606 -4.434 -9.492 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.740 -4.552 -7.973 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.131 -6.361 -7.739 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.151 -5.137 -7.010 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.639 -6.132 -8.496 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.059 -4.784 -9.453 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.765 -6.473 -10.993 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.198 -6.538 -10.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.165 -8.734 -10.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.016 -8.319 -8.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.535 -8.256 -9.538 1.00 0.00 H new ATOM 178 N CYS A 15 -1.133 -1.667 -7.721 1.00 0.00 N ATOM 179 CA CYS A 15 -0.085 -0.718 -8.079 1.00 0.00 C ATOM 180 C CYS A 15 0.829 -1.298 -9.155 1.00 0.00 C ATOM 181 O CYS A 15 0.927 -2.516 -9.311 1.00 0.00 O ATOM 182 CB CYS A 15 0.736 -0.343 -6.844 1.00 0.00 C ATOM 183 SG CYS A 15 1.843 1.082 -7.092 1.00 0.00 S ATOM 0 H CYS A 15 -1.019 -2.094 -6.802 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.561 0.179 -8.476 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.055 -0.122 -6.022 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.332 -1.204 -6.542 1.00 0.00 H new ATOM 0 HG CYS A 15 1.294 2.150 -6.594 1.00 0.00 H new ATOM 188 N VAL A 16 1.497 -0.418 -9.894 1.00 0.00 N ATOM 189 CA VAL A 16 2.404 -0.842 -10.953 1.00 0.00 C ATOM 190 C VAL A 16 3.859 -0.690 -10.524 1.00 0.00 C ATOM 191 O VAL A 16 4.759 -1.271 -11.130 1.00 0.00 O ATOM 192 CB VAL A 16 2.174 -0.035 -12.245 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.630 1.405 -12.064 1.00 0.00 C ATOM 194 CG2 VAL A 16 2.895 -0.687 -13.415 1.00 0.00 C ATOM 0 H VAL A 16 1.427 0.593 -9.778 1.00 0.00 H new ATOM 0 HA VAL A 16 2.194 -1.894 -11.148 1.00 0.00 H new ATOM 0 HB VAL A 16 1.106 -0.028 -12.463 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.460 1.959 -12.987 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.065 1.866 -11.254 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.692 1.422 -11.821 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.722 -0.104 -14.320 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.964 -0.726 -13.207 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.516 -1.699 -13.558 1.00 0.00 H new ATOM 204 N GLU A 17 4.082 0.096 -9.475 1.00 0.00 N ATOM 205 CA GLU A 17 5.429 0.325 -8.966 1.00 0.00 C ATOM 206 C GLU A 17 5.872 -0.824 -8.064 1.00 0.00 C ATOM 207 O GLU A 17 6.985 -1.335 -8.191 1.00 0.00 O ATOM 208 CB GLU A 17 5.489 1.645 -8.195 1.00 0.00 C ATOM 209 CG GLU A 17 5.477 2.873 -9.089 1.00 0.00 C ATOM 210 CD GLU A 17 6.654 2.912 -10.044 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.801 2.748 -9.579 1.00 0.00 O ATOM 212 OE2 GLU A 17 6.427 3.105 -11.257 1.00 0.00 O ATOM 0 H GLU A 17 3.348 0.584 -8.962 1.00 0.00 H new ATOM 0 HA GLU A 17 6.108 0.379 -9.817 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.642 1.695 -7.511 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.392 1.659 -7.585 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.549 2.892 -9.661 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.488 3.769 -8.469 1.00 0.00 H new ATOM 219 N CYS A 18 4.992 -1.226 -7.152 1.00 0.00 N ATOM 220 CA CYS A 18 5.290 -2.313 -6.228 1.00 0.00 C ATOM 221 C CYS A 18 4.407 -3.524 -6.509 1.00 0.00 C ATOM 222 O CYS A 18 4.863 -4.665 -6.453 1.00 0.00 O ATOM 223 CB CYS A 18 5.094 -1.849 -4.783 1.00 0.00 C ATOM 224 SG CYS A 18 3.481 -1.065 -4.466 1.00 0.00 S ATOM 0 H CYS A 18 4.066 -0.814 -7.034 1.00 0.00 H new ATOM 0 HA CYS A 18 6.331 -2.604 -6.372 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.206 -2.706 -4.119 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.885 -1.143 -4.529 1.00 0.00 H new ATOM 0 HG CYS A 18 3.180 -0.277 -5.455 1.00 0.00 H new ATOM 229 N GLY A 19 3.138 -3.267 -6.813 1.00 0.00 N ATOM 230 CA GLY A 19 2.210 -4.345 -7.099 1.00 0.00 C ATOM 231 C GLY A 19 1.191 -4.542 -5.994 1.00 0.00 C ATOM 232 O GLY A 19 0.550 -5.590 -5.910 1.00 0.00 O ATOM 0 H GLY A 19 2.736 -2.331 -6.866 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.691 -4.135 -8.034 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.767 -5.271 -7.245 1.00 0.00 H new ATOM 236 N LYS A 20 1.042 -3.533 -5.143 1.00 0.00 N ATOM 237 CA LYS A 20 0.094 -3.599 -4.037 1.00 0.00 C ATOM 238 C LYS A 20 -1.326 -3.819 -4.549 1.00 0.00 C ATOM 239 O LYS A 20 -1.560 -3.869 -5.756 1.00 0.00 O ATOM 240 CB LYS A 20 0.155 -2.313 -3.209 1.00 0.00 C ATOM 241 CG LYS A 20 -0.008 -2.542 -1.716 1.00 0.00 C ATOM 242 CD LYS A 20 1.336 -2.726 -1.031 1.00 0.00 C ATOM 243 CE LYS A 20 1.785 -4.179 -1.063 1.00 0.00 C ATOM 244 NZ LYS A 20 2.752 -4.485 0.027 1.00 0.00 N ATOM 0 H LYS A 20 1.566 -2.659 -5.198 1.00 0.00 H new ATOM 0 HA LYS A 20 0.369 -4.444 -3.406 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.110 -1.819 -3.390 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.625 -1.633 -3.551 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.531 -1.695 -1.272 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.627 -3.423 -1.547 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.084 -2.102 -1.521 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.268 -2.388 0.003 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.916 -4.830 -0.970 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.244 -4.396 -2.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.034 -5.485 -0.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.593 -3.882 -0.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.306 -4.302 0.948 1.00 0.00 H new ATOM 258 N GLY A 21 -2.271 -3.949 -3.623 1.00 0.00 N ATOM 259 CA GLY A 21 -3.656 -4.161 -4.001 1.00 0.00 C ATOM 260 C GLY A 21 -4.613 -3.301 -3.200 1.00 0.00 C ATOM 261 O GLY A 21 -4.496 -3.200 -1.979 1.00 0.00 O ATOM 0 H GLY A 21 -2.102 -3.911 -2.618 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.777 -3.943 -5.062 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.911 -5.211 -3.860 1.00 0.00 H new ATOM 265 N TYR A 22 -5.563 -2.678 -3.889 1.00 0.00 N ATOM 266 CA TYR A 22 -6.543 -1.818 -3.235 1.00 0.00 C ATOM 267 C TYR A 22 -7.948 -2.098 -3.758 1.00 0.00 C ATOM 268 O TYR A 22 -8.167 -2.196 -4.966 1.00 0.00 O ATOM 269 CB TYR A 22 -6.188 -0.347 -3.454 1.00 0.00 C ATOM 270 CG TYR A 22 -4.977 0.107 -2.671 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.692 -0.215 -3.092 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.117 0.860 -1.512 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.583 0.198 -2.380 1.00 0.00 C ATOM 274 CE2 TYR A 22 -4.013 1.278 -0.794 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.748 0.944 -1.231 1.00 0.00 C ATOM 276 OH TYR A 22 -1.646 1.357 -0.520 1.00 0.00 O ATOM 0 H TYR A 22 -5.675 -2.752 -4.900 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.523 -2.034 -2.167 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.007 -0.180 -4.516 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.042 0.270 -3.175 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.559 -0.798 -3.991 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.106 1.123 -1.166 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.592 -0.062 -2.721 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.140 1.863 0.105 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.852 1.313 -1.093 1.00 0.00 H new ATOM 286 N LYS A 23 -8.900 -2.224 -2.839 1.00 0.00 N ATOM 287 CA LYS A 23 -10.286 -2.491 -3.205 1.00 0.00 C ATOM 288 C LYS A 23 -10.798 -1.447 -4.192 1.00 0.00 C ATOM 289 O LYS A 23 -11.505 -1.776 -5.145 1.00 0.00 O ATOM 290 CB LYS A 23 -11.171 -2.504 -1.956 1.00 0.00 C ATOM 291 CG LYS A 23 -11.044 -1.250 -1.107 1.00 0.00 C ATOM 292 CD LYS A 23 -11.287 -1.545 0.363 1.00 0.00 C ATOM 293 CE LYS A 23 -12.766 -1.469 0.710 1.00 0.00 C ATOM 294 NZ LYS A 23 -13.060 -2.097 2.028 1.00 0.00 N ATOM 0 H LYS A 23 -8.737 -2.145 -1.835 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.328 -3.470 -3.683 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.211 -2.624 -2.259 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.914 -3.372 -1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.049 -0.823 -1.234 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.758 -0.502 -1.452 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.906 -2.538 0.604 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.732 -0.834 0.974 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.082 -0.426 0.726 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.347 -1.966 -0.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.078 -2.025 2.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.782 -3.099 2.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.525 -1.607 2.773 1.00 0.00 H new ATOM 308 N ARG A 24 -10.436 -0.190 -3.960 1.00 0.00 N ATOM 309 CA ARG A 24 -10.859 0.901 -4.830 1.00 0.00 C ATOM 310 C ARG A 24 -9.660 1.536 -5.527 1.00 0.00 C ATOM 311 O ARG A 24 -8.533 1.461 -5.037 1.00 0.00 O ATOM 312 CB ARG A 24 -11.614 1.960 -4.024 1.00 0.00 C ATOM 313 CG ARG A 24 -10.910 2.365 -2.740 1.00 0.00 C ATOM 314 CD ARG A 24 -11.711 3.403 -1.969 1.00 0.00 C ATOM 315 NE ARG A 24 -12.735 2.789 -1.128 1.00 0.00 N ATOM 316 CZ ARG A 24 -13.239 3.368 -0.044 1.00 0.00 C ATOM 317 NH1 ARG A 24 -12.816 4.568 0.329 1.00 0.00 N ATOM 318 NH2 ARG A 24 -14.169 2.746 0.670 1.00 0.00 N ATOM 0 H ARG A 24 -9.850 0.099 -3.176 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.524 0.490 -5.590 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.756 2.844 -4.645 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.606 1.580 -3.780 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.756 1.485 -2.115 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.924 2.766 -2.975 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.037 3.993 -1.348 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.183 4.091 -2.670 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.082 1.865 -1.387 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.101 5.049 -0.217 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.205 5.010 1.162 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.497 1.823 0.386 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.556 3.191 1.502 1.00 0.00 H new ATOM 332 N ARG A 25 -9.911 2.160 -6.673 1.00 0.00 N ATOM 333 CA ARG A 25 -8.852 2.806 -7.439 1.00 0.00 C ATOM 334 C ARG A 25 -8.460 4.139 -6.808 1.00 0.00 C ATOM 335 O ARG A 25 -7.327 4.599 -6.954 1.00 0.00 O ATOM 336 CB ARG A 25 -9.301 3.027 -8.885 1.00 0.00 C ATOM 337 CG ARG A 25 -8.151 3.254 -9.852 1.00 0.00 C ATOM 338 CD ARG A 25 -8.618 3.195 -11.298 1.00 0.00 C ATOM 339 NE ARG A 25 -9.429 4.355 -11.659 1.00 0.00 N ATOM 340 CZ ARG A 25 -9.639 4.744 -12.911 1.00 0.00 C ATOM 341 NH1 ARG A 25 -9.101 4.069 -13.917 1.00 0.00 N ATOM 342 NH2 ARG A 25 -10.390 5.810 -13.159 1.00 0.00 N ATOM 0 H ARG A 25 -10.838 2.232 -7.092 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.981 2.150 -7.432 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.876 2.161 -9.214 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.970 3.887 -8.921 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.695 4.224 -9.655 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.381 2.501 -9.686 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.751 3.139 -11.957 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.197 2.285 -11.455 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.858 4.896 -10.908 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.524 3.249 -13.730 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.264 4.370 -14.878 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.806 6.331 -12.387 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.551 6.108 -14.121 1.00 0.00 H new ATOM 356 N LEU A 26 -9.405 4.756 -6.106 1.00 0.00 N ATOM 357 CA LEU A 26 -9.160 6.036 -5.452 1.00 0.00 C ATOM 358 C LEU A 26 -8.076 5.905 -4.386 1.00 0.00 C ATOM 359 O LEU A 26 -7.170 6.734 -4.302 1.00 0.00 O ATOM 360 CB LEU A 26 -10.449 6.565 -4.822 1.00 0.00 C ATOM 361 CG LEU A 26 -10.518 8.077 -4.601 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.247 8.576 -3.931 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.745 8.799 -5.921 1.00 0.00 C ATOM 0 H LEU A 26 -10.348 4.390 -5.976 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.817 6.742 -6.208 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.286 6.272 -5.456 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.589 6.071 -3.861 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.360 8.291 -3.943 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.313 9.654 -3.782 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.126 8.083 -2.967 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.389 8.350 -4.564 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.791 9.874 -5.745 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.923 8.578 -6.602 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.683 8.463 -6.363 1.00 0.00 H new ATOM 375 N ASP A 27 -8.176 4.857 -3.576 1.00 0.00 N ATOM 376 CA ASP A 27 -7.203 4.614 -2.517 1.00 0.00 C ATOM 377 C ASP A 27 -5.806 4.415 -3.097 1.00 0.00 C ATOM 378 O ASP A 27 -4.851 5.074 -2.684 1.00 0.00 O ATOM 379 CB ASP A 27 -7.606 3.389 -1.695 1.00 0.00 C ATOM 380 CG ASP A 27 -8.743 3.684 -0.736 1.00 0.00 C ATOM 381 OD1 ASP A 27 -8.920 4.865 -0.372 1.00 0.00 O ATOM 382 OD2 ASP A 27 -9.454 2.733 -0.348 1.00 0.00 O ATOM 0 H ASP A 27 -8.921 4.162 -3.632 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.186 5.489 -1.867 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.902 2.585 -2.368 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.743 3.033 -1.132 1.00 0.00 H new ATOM 387 N LEU A 28 -5.694 3.503 -4.056 1.00 0.00 N ATOM 388 CA LEU A 28 -4.414 3.216 -4.694 1.00 0.00 C ATOM 389 C LEU A 28 -3.859 4.457 -5.385 1.00 0.00 C ATOM 390 O LEU A 28 -2.699 4.821 -5.193 1.00 0.00 O ATOM 391 CB LEU A 28 -4.569 2.080 -5.707 1.00 0.00 C ATOM 392 CG LEU A 28 -3.432 1.922 -6.717 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.376 0.966 -6.186 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.971 1.435 -8.054 1.00 0.00 C ATOM 0 H LEU A 28 -6.474 2.949 -4.409 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.711 2.910 -3.919 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.674 1.144 -5.159 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.498 2.234 -6.257 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.967 2.896 -6.868 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.575 0.866 -6.918 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.969 1.356 -5.253 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.827 -0.010 -6.005 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.148 1.328 -8.761 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.461 0.471 -7.919 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.690 2.157 -8.441 1.00 0.00 H new ATOM 406 N ASP A 29 -4.696 5.104 -6.189 1.00 0.00 N ATOM 407 CA ASP A 29 -4.291 6.307 -6.907 1.00 0.00 C ATOM 408 C ASP A 29 -3.507 7.245 -5.995 1.00 0.00 C ATOM 409 O ASP A 29 -2.580 7.925 -6.437 1.00 0.00 O ATOM 410 CB ASP A 29 -5.517 7.028 -7.469 1.00 0.00 C ATOM 411 CG ASP A 29 -5.145 8.233 -8.311 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.282 9.021 -7.870 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.715 8.387 -9.411 1.00 0.00 O ATOM 0 H ASP A 29 -5.659 4.815 -6.360 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.645 6.008 -7.733 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.099 6.332 -8.073 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.156 7.347 -6.646 1.00 0.00 H new ATOM 418 N PHE A 30 -3.886 7.278 -4.722 1.00 0.00 N ATOM 419 CA PHE A 30 -3.219 8.135 -3.748 1.00 0.00 C ATOM 420 C PHE A 30 -1.959 7.467 -3.208 1.00 0.00 C ATOM 421 O PHE A 30 -1.023 8.139 -2.774 1.00 0.00 O ATOM 422 CB PHE A 30 -4.169 8.467 -2.595 1.00 0.00 C ATOM 423 CG PHE A 30 -3.956 9.838 -2.019 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.773 10.155 -1.371 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.939 10.808 -2.124 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.573 11.415 -0.840 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.745 12.070 -1.595 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.561 12.374 -0.951 1.00 0.00 C ATOM 0 H PHE A 30 -4.651 6.722 -4.340 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.931 9.059 -4.250 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.197 8.385 -2.947 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.042 7.726 -1.806 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.998 9.408 -1.280 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.867 10.576 -2.625 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.646 11.650 -0.339 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.519 12.818 -1.685 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.408 13.359 -0.535 1.00 0.00 H new ATOM 438 N HIS A 31 -1.943 6.138 -3.236 1.00 0.00 N ATOM 439 CA HIS A 31 -0.797 5.377 -2.750 1.00 0.00 C ATOM 440 C HIS A 31 0.437 5.646 -3.605 1.00 0.00 C ATOM 441 O HIS A 31 1.524 5.888 -3.081 1.00 0.00 O ATOM 442 CB HIS A 31 -1.115 3.881 -2.749 1.00 0.00 C ATOM 443 CG HIS A 31 0.093 3.012 -2.917 1.00 0.00 C ATOM 444 ND1 HIS A 31 0.968 2.733 -1.888 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.568 2.357 -4.001 1.00 0.00 C ATOM 446 CE1 HIS A 31 1.931 1.946 -2.333 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.711 1.702 -3.613 1.00 0.00 N ATOM 0 H HIS A 31 -2.710 5.566 -3.590 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.586 5.697 -1.730 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.610 3.624 -1.813 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.821 3.667 -3.552 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.130 2.350 -4.988 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.757 1.567 -1.750 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.295 1.122 -4.215 1.00 0.00 H new ATOM 455 N GLN A 32 0.261 5.601 -4.921 1.00 0.00 N ATOM 456 CA GLN A 32 1.361 5.839 -5.847 1.00 0.00 C ATOM 457 C GLN A 32 2.121 7.108 -5.476 1.00 0.00 C ATOM 458 O GLN A 32 3.307 7.243 -5.776 1.00 0.00 O ATOM 459 CB GLN A 32 0.836 5.946 -7.280 1.00 0.00 C ATOM 460 CG GLN A 32 0.439 4.609 -7.884 1.00 0.00 C ATOM 461 CD GLN A 32 -0.327 4.760 -9.184 1.00 0.00 C ATOM 462 OE1 GLN A 32 0.115 5.452 -10.101 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.483 4.111 -9.269 1.00 0.00 N ATOM 0 H GLN A 32 -0.633 5.402 -5.370 1.00 0.00 H new ATOM 0 HA GLN A 32 2.047 4.994 -5.781 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.027 6.612 -7.293 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.602 6.405 -7.905 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.335 4.015 -8.062 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.172 4.059 -7.169 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.811 3.549 -8.484 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.043 4.175 -10.119 1.00 0.00 H new ATOM 472 N ARG A 33 1.430 8.035 -4.821 1.00 0.00 N ATOM 473 CA ARG A 33 2.040 9.294 -4.410 1.00 0.00 C ATOM 474 C ARG A 33 3.411 9.055 -3.784 1.00 0.00 C ATOM 475 O ARG A 33 4.337 9.844 -3.973 1.00 0.00 O ATOM 476 CB ARG A 33 1.134 10.023 -3.416 1.00 0.00 C ATOM 477 CG ARG A 33 -0.256 10.315 -3.959 1.00 0.00 C ATOM 478 CD ARG A 33 -0.313 11.671 -4.644 1.00 0.00 C ATOM 479 NE ARG A 33 -1.427 11.763 -5.583 1.00 0.00 N ATOM 480 CZ ARG A 33 -1.843 12.904 -6.121 1.00 0.00 C ATOM 481 NH1 ARG A 33 -1.239 14.044 -5.814 1.00 0.00 N ATOM 482 NH2 ARG A 33 -2.864 12.907 -6.968 1.00 0.00 N ATOM 0 H ARG A 33 0.448 7.938 -4.564 1.00 0.00 H new ATOM 0 HA ARG A 33 2.168 9.914 -5.297 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.043 9.421 -2.512 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.607 10.962 -3.128 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.542 9.537 -4.666 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.979 10.287 -3.144 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.408 12.454 -3.891 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.623 11.849 -5.173 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.913 10.904 -5.840 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.453 14.046 -5.164 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.560 14.919 -6.228 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.331 12.032 -7.207 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.182 13.784 -7.380 1.00 0.00 H new ATOM 496 N VAL A 34 3.532 7.962 -3.037 1.00 0.00 N ATOM 497 CA VAL A 34 4.790 7.619 -2.383 1.00 0.00 C ATOM 498 C VAL A 34 5.878 7.318 -3.408 1.00 0.00 C ATOM 499 O VAL A 34 7.047 7.647 -3.203 1.00 0.00 O ATOM 500 CB VAL A 34 4.625 6.402 -1.453 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.615 6.701 -0.356 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.211 5.175 -2.251 1.00 0.00 C ATOM 0 H VAL A 34 2.775 7.299 -2.870 1.00 0.00 H new ATOM 0 HA VAL A 34 5.084 8.484 -1.789 1.00 0.00 H new ATOM 0 HB VAL A 34 5.585 6.194 -0.982 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.512 5.830 0.291 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.958 7.552 0.233 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.650 6.936 -0.804 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.099 4.324 -1.579 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.262 5.369 -2.751 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.975 4.951 -2.996 1.00 0.00 H new ATOM 512 N HIS A 35 5.485 6.691 -4.513 1.00 0.00 N ATOM 513 CA HIS A 35 6.427 6.347 -5.572 1.00 0.00 C ATOM 514 C HIS A 35 6.852 7.590 -6.347 1.00 0.00 C ATOM 515 O HIS A 35 8.008 7.719 -6.750 1.00 0.00 O ATOM 516 CB HIS A 35 5.805 5.326 -6.524 1.00 0.00 C ATOM 517 CG HIS A 35 5.575 3.985 -5.898 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.593 3.211 -5.381 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.435 3.281 -5.706 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.088 2.089 -4.899 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.781 2.107 -5.083 1.00 0.00 N ATOM 0 H HIS A 35 4.522 6.411 -4.698 1.00 0.00 H new ATOM 0 HA HIS A 35 7.312 5.910 -5.109 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.855 5.715 -6.890 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.455 5.206 -7.391 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.439 3.586 -5.990 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.649 1.292 -4.433 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.133 1.369 -4.807 1.00 0.00 H new ATOM 529 N THR A 36 5.909 8.504 -6.553 1.00 0.00 N ATOM 530 CA THR A 36 6.184 9.736 -7.282 1.00 0.00 C ATOM 531 C THR A 36 7.036 10.688 -6.450 1.00 0.00 C ATOM 532 O THR A 36 6.514 11.490 -5.677 1.00 0.00 O ATOM 533 CB THR A 36 4.882 10.452 -7.687 1.00 0.00 C ATOM 534 OG1 THR A 36 4.041 10.626 -6.541 1.00 0.00 O ATOM 535 CG2 THR A 36 4.139 9.662 -8.753 1.00 0.00 C ATOM 0 H THR A 36 4.947 8.414 -6.225 1.00 0.00 H new ATOM 0 HA THR A 36 6.731 9.455 -8.182 1.00 0.00 H new ATOM 0 HB THR A 36 5.143 11.428 -8.097 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.527 10.354 -5.734 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.223 10.187 -9.023 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.771 9.558 -9.635 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.890 8.674 -8.366 1.00 0.00 H new