USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 186 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= -1.47! USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -1.69 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.32! K(o=-16!,f=-20) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -4.35! C(o=-16!,f=-18!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -4.38! C(o=-16!,f=-19!) 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 16 GLN : amide:sc= 0.314 X(o=0.31,f=-0.16) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.00608 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -1.45 K(o=-1.5,f=-0.28) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.541 -10.680 -4.014 1.00 0.00 N ATOM 125 CA PRO A 12 -9.448 -10.239 -2.950 1.00 0.00 C ATOM 126 C PRO A 12 -9.201 -8.791 -2.542 1.00 0.00 C ATOM 127 O PRO A 12 -10.136 -8.060 -2.216 1.00 0.00 O ATOM 128 CB PRO A 12 -9.121 -11.184 -1.791 1.00 0.00 C ATOM 129 CG PRO A 12 -7.717 -11.617 -2.039 1.00 0.00 C ATOM 130 CD PRO A 12 -7.557 -11.665 -3.534 1.00 0.00 C ATOM 0 HA PRO A 12 -10.491 -10.272 -3.264 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.215 -10.679 -0.830 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.800 -12.036 -1.771 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.009 -10.919 -1.593 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.525 -12.594 -1.594 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.544 -11.402 -3.838 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.760 -12.661 -3.928 1.00 0.00 H new ATOM 138 N TYR A 13 -7.937 -8.382 -2.563 1.00 0.00 N ATOM 139 CA TYR A 13 -7.568 -7.021 -2.193 1.00 0.00 C ATOM 140 C TYR A 13 -7.553 -6.109 -3.417 1.00 0.00 C ATOM 141 O TYR A 13 -7.136 -6.513 -4.502 1.00 0.00 O ATOM 142 CB TYR A 13 -6.196 -7.008 -1.517 1.00 0.00 C ATOM 143 CG TYR A 13 -5.981 -8.160 -0.562 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.054 -8.768 0.078 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.704 -8.642 -0.300 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.862 -9.820 0.952 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.503 -9.695 0.572 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.585 -10.280 1.196 1.00 0.00 C ATOM 149 OH TYR A 13 -5.389 -11.329 2.065 1.00 0.00 O ATOM 0 H TYR A 13 -7.151 -8.974 -2.832 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.314 -6.647 -1.492 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.422 -7.034 -2.284 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.076 -6.070 -0.975 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.056 -8.412 -0.111 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.854 -8.186 -0.786 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.708 -10.280 1.442 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.504 -10.058 0.764 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.432 -11.530 2.124 1.00 0.00 H new ATOM 159 N LYS A 14 -8.011 -4.876 -3.232 1.00 0.00 N ATOM 160 CA LYS A 14 -8.050 -3.903 -4.318 1.00 0.00 C ATOM 161 C LYS A 14 -8.058 -2.479 -3.772 1.00 0.00 C ATOM 162 O LYS A 14 -8.785 -2.169 -2.828 1.00 0.00 O ATOM 163 CB LYS A 14 -9.285 -4.133 -5.192 1.00 0.00 C ATOM 164 CG LYS A 14 -9.821 -2.865 -5.834 1.00 0.00 C ATOM 165 CD LYS A 14 -11.086 -3.134 -6.630 1.00 0.00 C ATOM 166 CE LYS A 14 -10.770 -3.480 -8.077 1.00 0.00 C ATOM 167 NZ LYS A 14 -11.967 -3.997 -8.798 1.00 0.00 N ATOM 0 H LYS A 14 -8.361 -4.526 -2.340 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.154 -4.036 -4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.037 -4.850 -5.975 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.071 -4.583 -4.585 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.027 -2.124 -5.061 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.061 -2.439 -6.490 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.639 -3.954 -6.171 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.732 -2.256 -6.597 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.393 -2.594 -8.588 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.977 -4.227 -8.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.710 -4.221 -9.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.312 -4.857 -8.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.715 -3.274 -8.792 1.00 0.00 H new ATOM 181 N CYS A 15 -7.246 -1.615 -4.374 1.00 0.00 N ATOM 182 CA CYS A 15 -7.160 -0.223 -3.949 1.00 0.00 C ATOM 183 C CYS A 15 -8.482 0.501 -4.188 1.00 0.00 C ATOM 184 O CYS A 15 -9.389 -0.037 -4.822 1.00 0.00 O ATOM 185 CB CYS A 15 -6.033 0.491 -4.697 1.00 0.00 C ATOM 186 SG CYS A 15 -5.205 1.792 -3.728 1.00 0.00 S ATOM 0 H CYS A 15 -6.639 -1.855 -5.157 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.945 -0.208 -2.880 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.291 -0.246 -5.004 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.439 0.933 -5.607 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.090 1.330 -3.245 1.00 0.00 H new ATOM 191 N GLN A 16 -8.582 1.723 -3.675 1.00 0.00 N ATOM 192 CA GLN A 16 -9.793 2.520 -3.832 1.00 0.00 C ATOM 193 C GLN A 16 -9.491 3.832 -4.549 1.00 0.00 C ATOM 194 O GLN A 16 -10.321 4.345 -5.300 1.00 0.00 O ATOM 195 CB GLN A 16 -10.422 2.804 -2.467 1.00 0.00 C ATOM 196 CG GLN A 16 -10.570 1.567 -1.596 1.00 0.00 C ATOM 197 CD GLN A 16 -11.472 0.520 -2.219 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.613 0.804 -2.585 1.00 0.00 O ATOM 199 NE2 GLN A 16 -10.965 -0.701 -2.343 1.00 0.00 N ATOM 0 H GLN A 16 -7.840 2.182 -3.147 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.498 1.950 -4.437 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.812 3.538 -1.941 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.404 3.253 -2.615 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.586 1.133 -1.417 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.972 1.857 -0.625 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.015 -0.893 -2.027 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.526 -1.447 -2.755 1.00 0.00 H new ATOM 208 N VAL A 17 -8.299 4.370 -4.312 1.00 0.00 N ATOM 209 CA VAL A 17 -7.888 5.622 -4.936 1.00 0.00 C ATOM 210 C VAL A 17 -7.656 5.441 -6.431 1.00 0.00 C ATOM 211 O VAL A 17 -8.033 6.292 -7.237 1.00 0.00 O ATOM 212 CB VAL A 17 -6.603 6.175 -4.291 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.854 6.555 -2.840 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.475 5.159 -4.398 1.00 0.00 C ATOM 0 H VAL A 17 -7.601 3.958 -3.692 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.699 6.334 -4.781 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.304 7.074 -4.830 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.935 6.943 -2.401 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.630 7.319 -2.793 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.178 5.675 -2.284 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.574 5.565 -3.938 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.762 4.241 -3.885 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.279 4.942 -5.448 1.00 0.00 H new ATOM 224 N CYS A 18 -7.035 4.325 -6.797 1.00 0.00 N ATOM 225 CA CYS A 18 -6.752 4.029 -8.196 1.00 0.00 C ATOM 226 C CYS A 18 -7.529 2.801 -8.661 1.00 0.00 C ATOM 227 O CYS A 18 -7.851 2.667 -9.841 1.00 0.00 O ATOM 228 CB CYS A 18 -5.252 3.804 -8.399 1.00 0.00 C ATOM 229 SG CYS A 18 -4.599 2.334 -7.544 1.00 0.00 S ATOM 0 H CYS A 18 -6.718 3.610 -6.143 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.068 4.885 -8.793 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.051 3.710 -9.466 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.713 4.684 -8.049 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.929 2.381 -6.287 1.00 0.00 H new ATOM 234 N GLY A 19 -7.828 1.907 -7.724 1.00 0.00 N ATOM 235 CA GLY A 19 -8.565 0.702 -8.056 1.00 0.00 C ATOM 236 C GLY A 19 -7.654 -0.464 -8.382 1.00 0.00 C ATOM 237 O GLY A 19 -8.061 -1.412 -9.054 1.00 0.00 O ATOM 0 H GLY A 19 -7.573 1.996 -6.740 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.210 0.432 -7.220 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.215 0.901 -8.908 1.00 0.00 H new ATOM 241 N LYS A 20 -6.415 -0.395 -7.905 1.00 0.00 N ATOM 242 CA LYS A 20 -5.441 -1.453 -8.149 1.00 0.00 C ATOM 243 C LYS A 20 -5.888 -2.762 -7.506 1.00 0.00 C ATOM 244 O LYS A 20 -6.934 -2.823 -6.861 1.00 0.00 O ATOM 245 CB LYS A 20 -4.070 -1.047 -7.605 1.00 0.00 C ATOM 246 CG LYS A 20 -3.213 -0.300 -8.613 1.00 0.00 C ATOM 247 CD LYS A 20 -2.531 -1.253 -9.580 1.00 0.00 C ATOM 248 CE LYS A 20 -1.260 -1.838 -8.983 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.429 -2.524 -10.011 1.00 0.00 N ATOM 0 H LYS A 20 -6.062 0.383 -7.347 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.367 -1.604 -9.226 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.209 -0.421 -6.724 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.538 -1.941 -7.280 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.833 0.402 -9.170 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.460 0.287 -8.087 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.216 -2.059 -9.842 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.291 -0.726 -10.504 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.678 -1.043 -8.517 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.521 -2.545 -8.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.428 -2.909 -9.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.975 -3.299 -10.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.159 -1.843 -10.749 1.00 0.00 H new ATOM 263 N ALA A 21 -5.086 -3.807 -7.685 1.00 0.00 N ATOM 264 CA ALA A 21 -5.398 -5.114 -7.120 1.00 0.00 C ATOM 265 C ALA A 21 -4.126 -5.906 -6.836 1.00 0.00 C ATOM 266 O ALA A 21 -3.195 -5.916 -7.641 1.00 0.00 O ATOM 267 CB ALA A 21 -6.308 -5.892 -8.058 1.00 0.00 C ATOM 0 H ALA A 21 -4.216 -3.774 -8.216 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.918 -4.959 -6.175 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.532 -6.866 -7.623 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.235 -5.339 -8.207 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.809 -6.030 -9.017 1.00 0.00 H new ATOM 273 N PHE A 22 -4.092 -6.570 -5.684 1.00 0.00 N ATOM 274 CA PHE A 22 -2.933 -7.364 -5.293 1.00 0.00 C ATOM 275 C PHE A 22 -3.362 -8.605 -4.517 1.00 0.00 C ATOM 276 O PHE A 22 -3.850 -8.508 -3.390 1.00 0.00 O ATOM 277 CB PHE A 22 -1.976 -6.524 -4.446 1.00 0.00 C ATOM 278 CG PHE A 22 -1.824 -5.112 -4.935 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.836 -4.185 -4.740 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.670 -4.711 -5.588 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.699 -2.885 -5.189 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.528 -3.412 -6.040 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.543 -2.498 -5.839 1.00 0.00 C ATOM 0 H PHE A 22 -4.854 -6.574 -5.006 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.419 -7.684 -6.200 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.334 -6.507 -3.417 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.997 -7.003 -4.435 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.741 -4.482 -4.232 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.128 -5.421 -5.746 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.495 -2.172 -5.032 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.376 -3.113 -6.550 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.434 -1.482 -6.189 1.00 0.00 H new ATOM 293 N ARG A 23 -3.176 -9.771 -5.127 1.00 0.00 N ATOM 294 CA ARG A 23 -3.545 -11.032 -4.495 1.00 0.00 C ATOM 295 C ARG A 23 -2.982 -11.115 -3.079 1.00 0.00 C ATOM 296 O ARG A 23 -3.481 -11.870 -2.244 1.00 0.00 O ATOM 297 CB ARG A 23 -3.038 -12.212 -5.326 1.00 0.00 C ATOM 298 CG ARG A 23 -1.590 -12.070 -5.765 1.00 0.00 C ATOM 299 CD ARG A 23 -0.915 -13.426 -5.904 1.00 0.00 C ATOM 300 NE ARG A 23 0.519 -13.353 -5.639 1.00 0.00 N ATOM 301 CZ ARG A 23 1.399 -12.838 -6.491 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.992 -12.352 -7.656 1.00 0.00 N ATOM 303 NH2 ARG A 23 2.688 -12.808 -6.178 1.00 0.00 N ATOM 0 H ARG A 23 -2.772 -9.869 -6.058 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.633 -11.077 -4.439 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.144 -13.128 -4.744 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.668 -12.321 -6.209 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.547 -11.542 -6.717 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.046 -11.464 -5.040 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.376 -14.133 -5.214 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.079 -13.811 -6.911 1.00 0.00 H new ATOM 0 HE ARG A 23 0.864 -13.717 -4.751 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.002 -12.373 -7.899 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.669 -11.957 -8.308 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.004 -13.181 -5.283 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.363 -12.412 -6.833 1.00 0.00 H new ATOM 317 N VAL A 24 -1.939 -10.334 -2.815 1.00 0.00 N ATOM 318 CA VAL A 24 -1.309 -10.318 -1.501 1.00 0.00 C ATOM 319 C VAL A 24 -1.529 -8.982 -0.801 1.00 0.00 C ATOM 320 O VAL A 24 -1.698 -7.950 -1.451 1.00 0.00 O ATOM 321 CB VAL A 24 0.204 -10.589 -1.601 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.476 -11.766 -2.526 1.00 0.00 C ATOM 323 CG2 VAL A 24 0.938 -9.345 -2.078 1.00 0.00 C ATOM 0 H VAL A 24 -1.513 -9.704 -3.495 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.776 -11.111 -0.917 1.00 0.00 H new ATOM 0 HB VAL A 24 0.576 -10.844 -0.609 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.550 -11.942 -2.584 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.017 -12.656 -2.137 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.090 -11.543 -3.521 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.006 -9.555 -2.143 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.565 -9.057 -3.061 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.770 -8.531 -1.373 1.00 0.00 H new ATOM 333 N SER A 25 -1.525 -9.008 0.528 1.00 0.00 N ATOM 334 CA SER A 25 -1.728 -7.799 1.316 1.00 0.00 C ATOM 335 C SER A 25 -0.463 -6.946 1.339 1.00 0.00 C ATOM 336 O SER A 25 -0.527 -5.719 1.265 1.00 0.00 O ATOM 337 CB SER A 25 -2.139 -8.159 2.745 1.00 0.00 C ATOM 338 OG SER A 25 -2.125 -7.017 3.584 1.00 0.00 O ATOM 0 H SER A 25 -1.383 -9.853 1.081 1.00 0.00 H new ATOM 0 HA SER A 25 -2.526 -7.222 0.850 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.137 -8.598 2.740 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.461 -8.914 3.142 1.00 0.00 H new ATOM 0 HG SER A 25 -2.393 -7.274 4.491 1.00 0.00 H new ATOM 344 N SER A 26 0.686 -7.606 1.441 1.00 0.00 N ATOM 345 CA SER A 26 1.967 -6.910 1.478 1.00 0.00 C ATOM 346 C SER A 26 2.101 -5.959 0.292 1.00 0.00 C ATOM 347 O SER A 26 2.081 -4.738 0.456 1.00 0.00 O ATOM 348 CB SER A 26 3.118 -7.917 1.472 1.00 0.00 C ATOM 349 OG SER A 26 2.901 -8.946 2.421 1.00 0.00 O ATOM 0 H SER A 26 0.756 -8.622 1.500 1.00 0.00 H new ATOM 0 HA SER A 26 2.010 -6.326 2.397 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.220 -8.351 0.477 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.054 -7.405 1.694 1.00 0.00 H new ATOM 0 HG SER A 26 3.650 -9.577 2.396 1.00 0.00 H new ATOM 355 N HIS A 27 2.240 -6.527 -0.901 1.00 0.00 N ATOM 356 CA HIS A 27 2.378 -5.730 -2.116 1.00 0.00 C ATOM 357 C HIS A 27 1.420 -4.542 -2.098 1.00 0.00 C ATOM 358 O HIS A 27 1.837 -3.393 -2.247 1.00 0.00 O ATOM 359 CB HIS A 27 2.115 -6.593 -3.350 1.00 0.00 C ATOM 360 CG HIS A 27 3.270 -7.471 -3.723 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.471 -7.946 -5.002 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.289 -7.959 -2.978 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.563 -8.689 -5.027 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.079 -8.712 -3.811 1.00 0.00 N ATOM 0 H HIS A 27 2.260 -7.535 -1.053 1.00 0.00 H new ATOM 0 HA HIS A 27 3.399 -5.351 -2.158 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.239 -7.216 -3.168 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.875 -5.944 -4.193 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.451 -7.788 -1.924 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.965 -9.192 -5.894 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.926 -9.208 -3.536 1.00 0.00 H new ATOM 372 N LEU A 28 0.135 -4.827 -1.916 1.00 0.00 N ATOM 373 CA LEU A 28 -0.882 -3.783 -1.880 1.00 0.00 C ATOM 374 C LEU A 28 -0.475 -2.658 -0.934 1.00 0.00 C ATOM 375 O LEU A 28 -0.679 -1.480 -1.228 1.00 0.00 O ATOM 376 CB LEU A 28 -2.227 -4.368 -1.445 1.00 0.00 C ATOM 377 CG LEU A 28 -3.260 -3.366 -0.928 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.503 -2.272 -1.956 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.561 -4.073 -0.580 1.00 0.00 C ATOM 0 H LEU A 28 -0.227 -5.772 -1.791 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.979 -3.371 -2.884 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.660 -4.901 -2.292 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.044 -5.106 -0.664 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.868 -2.904 -0.022 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.241 -1.568 -1.571 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.569 -1.746 -2.155 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.873 -2.717 -2.880 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.284 -3.344 -0.214 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.958 -4.563 -1.469 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.374 -4.819 0.193 1.00 0.00 H new ATOM 391 N VAL A 29 0.105 -3.029 0.204 1.00 0.00 N ATOM 392 CA VAL A 29 0.545 -2.052 1.192 1.00 0.00 C ATOM 393 C VAL A 29 1.606 -1.123 0.612 1.00 0.00 C ATOM 394 O VAL A 29 1.456 0.098 0.638 1.00 0.00 O ATOM 395 CB VAL A 29 1.112 -2.740 2.448 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.597 -1.705 3.451 1.00 0.00 C ATOM 397 CG2 VAL A 29 0.066 -3.651 3.074 1.00 0.00 C ATOM 0 H VAL A 29 0.281 -4.000 0.464 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.332 -1.468 1.471 1.00 0.00 H new ATOM 0 HB VAL A 29 1.964 -3.352 2.152 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.994 -2.210 4.332 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.380 -1.097 2.997 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.765 -1.065 3.744 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.483 -4.129 3.960 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.807 -3.062 3.356 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.229 -4.415 2.354 1.00 0.00 H new ATOM 407 N GLN A 30 2.677 -1.711 0.089 1.00 0.00 N ATOM 408 CA GLN A 30 3.764 -0.935 -0.497 1.00 0.00 C ATOM 409 C GLN A 30 3.243 -0.011 -1.593 1.00 0.00 C ATOM 410 O GLN A 30 3.827 1.039 -1.863 1.00 0.00 O ATOM 411 CB GLN A 30 4.834 -1.868 -1.066 1.00 0.00 C ATOM 412 CG GLN A 30 5.480 -2.762 -0.020 1.00 0.00 C ATOM 413 CD GLN A 30 5.889 -2.002 1.226 1.00 0.00 C ATOM 414 OE1 GLN A 30 7.048 -1.618 1.381 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.935 -1.781 2.123 1.00 0.00 N ATOM 0 H GLN A 30 2.815 -2.721 0.059 1.00 0.00 H new ATOM 0 HA GLN A 30 4.206 -0.323 0.289 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.386 -2.492 -1.839 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.607 -1.270 -1.548 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.784 -3.555 0.255 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.357 -3.244 -0.451 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.987 -2.118 1.953 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.150 -1.275 2.982 1.00 0.00 H new ATOM 424 N HIS A 31 2.141 -0.409 -2.222 1.00 0.00 N ATOM 425 CA HIS A 31 1.542 0.385 -3.289 1.00 0.00 C ATOM 426 C HIS A 31 0.706 1.525 -2.714 1.00 0.00 C ATOM 427 O HIS A 31 0.518 2.557 -3.359 1.00 0.00 O ATOM 428 CB HIS A 31 0.673 -0.499 -4.183 1.00 0.00 C ATOM 429 CG HIS A 31 -0.474 0.230 -4.813 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.345 0.994 -5.954 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.778 0.306 -4.456 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.519 1.511 -6.270 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.406 1.108 -5.377 1.00 0.00 N ATOM 0 H HIS A 31 1.646 -1.275 -2.011 1.00 0.00 H new ATOM 0 HA HIS A 31 2.347 0.814 -3.886 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.294 -0.930 -4.968 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.285 -1.329 -3.592 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.238 -0.175 -3.605 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.720 2.154 -7.114 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.396 1.353 -5.373 1.00 0.00 H new ATOM 441 N HIS A 32 0.206 1.331 -1.497 1.00 0.00 N ATOM 442 CA HIS A 32 -0.609 2.343 -0.836 1.00 0.00 C ATOM 443 C HIS A 32 0.209 3.599 -0.551 1.00 0.00 C ATOM 444 O HIS A 32 -0.325 4.607 -0.088 1.00 0.00 O ATOM 445 CB HIS A 32 -1.188 1.790 0.467 1.00 0.00 C ATOM 446 CG HIS A 32 -2.442 0.994 0.275 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.493 1.422 -0.509 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.810 -0.211 0.770 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.453 0.515 -0.487 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.064 -0.486 0.281 1.00 0.00 N ATOM 0 H HIS A 32 0.351 0.483 -0.950 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.428 2.609 -1.505 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.439 1.162 0.950 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.394 2.619 1.144 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.227 -0.839 1.427 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.396 0.581 -1.009 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.606 -1.327 0.479 1.00 0.00 H new ATOM 458 N SER A 33 1.506 3.530 -0.829 1.00 0.00 N ATOM 459 CA SER A 33 2.399 4.660 -0.597 1.00 0.00 C ATOM 460 C SER A 33 2.881 5.250 -1.919 1.00 0.00 C ATOM 461 O SER A 33 3.807 6.061 -1.949 1.00 0.00 O ATOM 462 CB SER A 33 3.598 4.225 0.248 1.00 0.00 C ATOM 463 OG SER A 33 3.188 3.811 1.539 1.00 0.00 O ATOM 0 H SER A 33 1.963 2.704 -1.215 1.00 0.00 H new ATOM 0 HA SER A 33 1.843 5.427 -0.057 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.121 3.409 -0.250 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.305 5.050 0.335 1.00 0.00 H new ATOM 0 HG SER A 33 3.972 3.536 2.059 1.00 0.00 H new ATOM 469 N VAL A 34 2.246 4.837 -3.011 1.00 0.00 N ATOM 470 CA VAL A 34 2.609 5.325 -4.337 1.00 0.00 C ATOM 471 C VAL A 34 1.793 6.558 -4.711 1.00 0.00 C ATOM 472 O VAL A 34 2.134 7.280 -5.647 1.00 0.00 O ATOM 473 CB VAL A 34 2.400 4.240 -5.410 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.909 2.895 -4.915 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.933 4.154 -5.802 1.00 0.00 C ATOM 0 H VAL A 34 1.478 4.166 -3.004 1.00 0.00 H new ATOM 0 HA VAL A 34 3.666 5.590 -4.299 1.00 0.00 H new ATOM 0 HB VAL A 34 2.973 4.514 -6.296 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.753 2.141 -5.686 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.973 2.969 -4.690 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.366 2.610 -4.014 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.804 3.382 -6.561 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.336 3.904 -4.925 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.606 5.114 -6.201 1.00 0.00 H new ATOM 485 N HIS A 35 0.713 6.792 -3.971 1.00 0.00 N ATOM 486 CA HIS A 35 -0.152 7.939 -4.225 1.00 0.00 C ATOM 487 C HIS A 35 0.234 9.117 -3.335 1.00 0.00 C ATOM 488 O HIS A 35 0.378 10.244 -3.808 1.00 0.00 O ATOM 489 CB HIS A 35 -1.615 7.563 -3.988 1.00 0.00 C ATOM 490 CG HIS A 35 -1.996 6.239 -4.576 1.00 0.00 C ATOM 491 ND1 HIS A 35 -1.930 5.969 -5.926 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.447 5.107 -3.988 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.326 4.727 -6.144 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.645 4.182 -4.983 1.00 0.00 N ATOM 0 H HIS A 35 0.417 6.204 -3.192 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.025 8.236 -5.266 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.807 7.544 -2.915 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.254 8.337 -4.413 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.619 4.959 -2.932 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.380 4.240 -7.107 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.983 3.229 -4.848 1.00 0.00 H new