USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, 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 Set 1.1: A 15 CYS SG : rot 80:sc= 0.323 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -0.993 USER MOD Set 1.3: A 22 TYR OH : rot -10:sc= -0.809 USER MOD Set 1.4: A 31 HIS : no HD1:sc= 0.147 K(o=-7.1,f=-12) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -5.79! C(o=-7.1!,f=-11!) 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= -0.0517 X(o=-0.052,f=-0.059) USER MOD Single : A 36 THR OG1 : rot -15:sc= 0.873 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.129 -5.681 -6.883 1.00 0.00 N ATOM 122 CA PRO A 12 -9.288 -5.469 -8.324 1.00 0.00 C ATOM 123 C PRO A 12 -8.144 -4.655 -8.920 1.00 0.00 C ATOM 124 O PRO A 12 -7.588 -5.015 -9.958 1.00 0.00 O ATOM 125 CB PRO A 12 -10.604 -4.695 -8.426 1.00 0.00 C ATOM 126 CG PRO A 12 -10.743 -4.008 -7.111 1.00 0.00 C ATOM 127 CD PRO A 12 -10.119 -4.926 -6.097 1.00 0.00 C ATOM 0 HA PRO A 12 -9.286 -6.409 -8.876 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.579 -3.978 -9.246 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.443 -5.365 -8.613 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.242 -3.040 -7.121 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.791 -3.822 -6.877 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.648 -4.369 -5.287 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.859 -5.585 -5.643 1.00 0.00 H new ATOM 135 N TYR A 13 -7.797 -3.558 -8.257 1.00 0.00 N ATOM 136 CA TYR A 13 -6.720 -2.692 -8.722 1.00 0.00 C ATOM 137 C TYR A 13 -5.398 -3.060 -8.055 1.00 0.00 C ATOM 138 O TYR A 13 -5.374 -3.560 -6.931 1.00 0.00 O ATOM 139 CB TYR A 13 -7.057 -1.227 -8.438 1.00 0.00 C ATOM 140 CG TYR A 13 -8.486 -0.859 -8.768 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.875 -0.606 -10.078 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.448 -0.764 -7.770 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.179 -0.269 -10.384 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.755 -0.429 -8.066 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.115 -0.182 -9.375 1.00 0.00 C ATOM 146 OH TYR A 13 -12.416 0.153 -9.674 1.00 0.00 O ATOM 0 H TYR A 13 -8.246 -3.247 -7.395 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.614 -2.832 -9.798 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.871 -1.018 -7.385 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.385 -0.590 -9.013 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.145 -0.674 -10.871 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.169 -0.956 -6.744 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.464 -0.075 -11.407 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.490 -0.361 -7.278 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.947 0.170 -8.851 1.00 0.00 H new ATOM 156 N LYS A 14 -4.299 -2.808 -8.758 1.00 0.00 N ATOM 157 CA LYS A 14 -2.971 -3.110 -8.236 1.00 0.00 C ATOM 158 C LYS A 14 -1.951 -2.084 -8.719 1.00 0.00 C ATOM 159 O LYS A 14 -1.966 -1.678 -9.881 1.00 0.00 O ATOM 160 CB LYS A 14 -2.540 -4.514 -8.664 1.00 0.00 C ATOM 161 CG LYS A 14 -3.518 -5.602 -8.256 1.00 0.00 C ATOM 162 CD LYS A 14 -4.562 -5.846 -9.333 1.00 0.00 C ATOM 163 CE LYS A 14 -5.327 -7.138 -9.085 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.651 -8.310 -9.705 1.00 0.00 N ATOM 0 H LYS A 14 -4.302 -2.395 -9.691 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.017 -3.067 -7.148 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.419 -4.533 -9.747 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.564 -4.733 -8.231 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.974 -6.526 -8.059 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.012 -5.319 -7.327 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.259 -5.009 -9.362 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.077 -5.890 -10.308 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.426 -7.301 -8.012 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.336 -7.046 -9.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.203 -9.170 -9.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.579 -8.166 -10.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.698 -8.414 -9.303 1.00 0.00 H new ATOM 178 N CYS A 15 -1.065 -1.670 -7.820 1.00 0.00 N ATOM 179 CA CYS A 15 -0.036 -0.692 -8.154 1.00 0.00 C ATOM 180 C CYS A 15 0.906 -1.237 -9.224 1.00 0.00 C ATOM 181 O CYS A 15 1.002 -2.448 -9.423 1.00 0.00 O ATOM 182 CB CYS A 15 0.761 -0.312 -6.904 1.00 0.00 C ATOM 183 SG CYS A 15 1.855 1.127 -7.129 1.00 0.00 S ATOM 0 H CYS A 15 -1.039 -1.996 -6.854 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.529 0.197 -8.547 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.065 -0.102 -6.092 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.362 -1.167 -6.595 1.00 0.00 H new ATOM 0 HG CYS A 15 1.158 2.220 -7.040 1.00 0.00 H new ATOM 188 N VAL A 16 1.598 -0.334 -9.911 1.00 0.00 N ATOM 189 CA VAL A 16 2.533 -0.723 -10.960 1.00 0.00 C ATOM 190 C VAL A 16 3.976 -0.594 -10.485 1.00 0.00 C ATOM 191 O VAL A 16 4.885 -1.192 -11.061 1.00 0.00 O ATOM 192 CB VAL A 16 2.342 0.131 -12.227 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.683 1.586 -11.946 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.188 -0.413 -13.368 1.00 0.00 C ATOM 0 H VAL A 16 1.529 0.672 -9.760 1.00 0.00 H new ATOM 0 HA VAL A 16 2.325 -1.766 -11.200 1.00 0.00 H new ATOM 0 HB VAL A 16 1.295 0.079 -12.525 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.542 2.174 -12.853 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.030 1.968 -11.161 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.721 1.660 -11.623 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.041 0.202 -14.256 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.240 -0.393 -13.083 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.890 -1.439 -13.585 1.00 0.00 H new ATOM 204 N GLU A 17 4.179 0.191 -9.432 1.00 0.00 N ATOM 205 CA GLU A 17 5.513 0.399 -8.880 1.00 0.00 C ATOM 206 C GLU A 17 5.926 -0.776 -7.998 1.00 0.00 C ATOM 207 O GLU A 17 7.033 -1.300 -8.122 1.00 0.00 O ATOM 208 CB GLU A 17 5.558 1.698 -8.073 1.00 0.00 C ATOM 209 CG GLU A 17 5.271 2.939 -8.900 1.00 0.00 C ATOM 210 CD GLU A 17 6.254 3.121 -10.040 1.00 0.00 C ATOM 211 OE1 GLU A 17 6.071 2.469 -11.090 1.00 0.00 O ATOM 212 OE2 GLU A 17 7.206 3.914 -9.883 1.00 0.00 O ATOM 0 H GLU A 17 3.437 0.693 -8.944 1.00 0.00 H new ATOM 0 HA GLU A 17 6.215 0.471 -9.711 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.833 1.637 -7.262 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.542 1.797 -7.614 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.260 2.876 -9.303 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.303 3.817 -8.254 1.00 0.00 H new ATOM 219 N CYS A 18 5.029 -1.184 -7.108 1.00 0.00 N ATOM 220 CA CYS A 18 5.298 -2.295 -6.203 1.00 0.00 C ATOM 221 C CYS A 18 4.434 -3.503 -6.554 1.00 0.00 C ATOM 222 O CYS A 18 4.904 -4.640 -6.541 1.00 0.00 O ATOM 223 CB CYS A 18 5.043 -1.875 -4.755 1.00 0.00 C ATOM 224 SG CYS A 18 3.453 -1.025 -4.496 1.00 0.00 S ATOM 0 H CYS A 18 4.108 -0.761 -6.994 1.00 0.00 H new ATOM 0 HA CYS A 18 6.346 -2.575 -6.313 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.077 -2.760 -4.120 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.851 -1.219 -4.431 1.00 0.00 H new ATOM 0 HG CYS A 18 3.233 -0.207 -5.482 1.00 0.00 H new ATOM 229 N GLY A 19 3.167 -3.247 -6.866 1.00 0.00 N ATOM 230 CA GLY A 19 2.258 -4.323 -7.215 1.00 0.00 C ATOM 231 C GLY A 19 1.228 -4.585 -6.134 1.00 0.00 C ATOM 232 O GLY A 19 0.600 -5.644 -6.109 1.00 0.00 O ATOM 0 H GLY A 19 2.754 -2.314 -6.883 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.748 -4.076 -8.146 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.830 -5.233 -7.396 1.00 0.00 H new ATOM 236 N LYS A 20 1.055 -3.621 -5.237 1.00 0.00 N ATOM 237 CA LYS A 20 0.095 -3.752 -4.148 1.00 0.00 C ATOM 238 C LYS A 20 -1.317 -3.952 -4.688 1.00 0.00 C ATOM 239 O LYS A 20 -1.520 -4.063 -5.896 1.00 0.00 O ATOM 240 CB LYS A 20 0.139 -2.512 -3.251 1.00 0.00 C ATOM 241 CG LYS A 20 1.346 -2.470 -2.330 1.00 0.00 C ATOM 242 CD LYS A 20 1.235 -3.499 -1.218 1.00 0.00 C ATOM 243 CE LYS A 20 2.018 -4.761 -1.546 1.00 0.00 C ATOM 244 NZ LYS A 20 1.374 -5.977 -0.978 1.00 0.00 N ATOM 0 H LYS A 20 1.568 -2.739 -5.243 1.00 0.00 H new ATOM 0 HA LYS A 20 0.367 -4.629 -3.560 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.140 -1.620 -3.878 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.769 -2.477 -2.648 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.252 -2.653 -2.908 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.440 -1.474 -1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.606 -3.071 -0.287 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.187 -3.751 -1.058 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.101 -4.866 -2.628 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.032 -4.671 -1.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.938 -6.815 -1.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.317 -5.889 0.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.416 -6.078 -1.370 1.00 0.00 H new ATOM 258 N GLY A 21 -2.291 -3.995 -3.784 1.00 0.00 N ATOM 259 CA GLY A 21 -3.672 -4.180 -4.190 1.00 0.00 C ATOM 260 C GLY A 21 -4.637 -3.364 -3.354 1.00 0.00 C ATOM 261 O GLY A 21 -4.591 -3.404 -2.124 1.00 0.00 O ATOM 0 H GLY A 21 -2.148 -3.905 -2.778 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.779 -3.902 -5.238 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.932 -5.236 -4.112 1.00 0.00 H new ATOM 265 N TYR A 22 -5.512 -2.619 -4.021 1.00 0.00 N ATOM 266 CA TYR A 22 -6.489 -1.785 -3.331 1.00 0.00 C ATOM 267 C TYR A 22 -7.905 -2.103 -3.801 1.00 0.00 C ATOM 268 O TYR A 22 -8.139 -2.346 -4.985 1.00 0.00 O ATOM 269 CB TYR A 22 -6.183 -0.305 -3.563 1.00 0.00 C ATOM 270 CG TYR A 22 -4.912 0.163 -2.891 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.676 -0.009 -3.500 1.00 0.00 C ATOM 272 CD2 TYR A 22 -4.948 0.779 -1.646 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.512 0.416 -2.889 1.00 0.00 C ATOM 274 CE2 TYR A 22 -3.790 1.209 -1.028 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.574 1.025 -1.653 1.00 0.00 C ATOM 276 OH TYR A 22 -1.418 1.452 -1.042 1.00 0.00 O ATOM 0 H TYR A 22 -5.565 -2.576 -5.039 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.423 -1.999 -2.264 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.106 -0.122 -4.635 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.018 0.292 -3.197 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.624 -0.484 -4.469 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.898 0.924 -1.153 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.559 0.272 -3.376 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.836 1.687 -0.061 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.642 1.109 -1.533 1.00 0.00 H new ATOM 286 N LYS A 23 -8.847 -2.100 -2.864 1.00 0.00 N ATOM 287 CA LYS A 23 -10.242 -2.386 -3.180 1.00 0.00 C ATOM 288 C LYS A 23 -10.843 -1.278 -4.039 1.00 0.00 C ATOM 289 O LYS A 23 -11.658 -1.538 -4.924 1.00 0.00 O ATOM 290 CB LYS A 23 -11.055 -2.546 -1.894 1.00 0.00 C ATOM 291 CG LYS A 23 -12.310 -3.384 -2.068 1.00 0.00 C ATOM 292 CD LYS A 23 -12.980 -3.669 -0.735 1.00 0.00 C ATOM 293 CE LYS A 23 -13.950 -2.563 -0.350 1.00 0.00 C ATOM 294 NZ LYS A 23 -14.955 -3.027 0.646 1.00 0.00 N ATOM 0 H LYS A 23 -8.670 -1.903 -1.879 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.277 -3.318 -3.743 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.426 -3.004 -1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.335 -1.559 -1.526 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.008 -2.863 -2.723 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.056 -4.325 -2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.513 -4.618 -0.790 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.221 -3.774 0.040 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.395 -1.720 0.061 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.463 -2.203 -1.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.597 -2.244 0.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.503 -3.815 0.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.468 -3.347 1.507 1.00 0.00 H new ATOM 308 N ARG A 24 -10.435 -0.041 -3.772 1.00 0.00 N ATOM 309 CA ARG A 24 -10.934 1.106 -4.521 1.00 0.00 C ATOM 310 C ARG A 24 -9.808 1.777 -5.301 1.00 0.00 C ATOM 311 O ARG A 24 -8.710 1.973 -4.780 1.00 0.00 O ATOM 312 CB ARG A 24 -11.585 2.116 -3.574 1.00 0.00 C ATOM 313 CG ARG A 24 -11.848 3.470 -4.214 1.00 0.00 C ATOM 314 CD ARG A 24 -12.701 4.353 -3.318 1.00 0.00 C ATOM 315 NE ARG A 24 -11.932 4.918 -2.213 1.00 0.00 N ATOM 316 CZ ARG A 24 -12.477 5.342 -1.078 1.00 0.00 C ATOM 317 NH1 ARG A 24 -13.789 5.264 -0.900 1.00 0.00 N ATOM 318 NH2 ARG A 24 -11.711 5.844 -0.119 1.00 0.00 N ATOM 0 H ARG A 24 -9.761 0.192 -3.043 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.681 0.749 -5.230 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.528 1.706 -3.211 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.942 2.253 -2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.900 3.967 -4.420 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.349 3.330 -5.172 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.132 5.161 -3.910 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.532 3.770 -2.920 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.920 4.991 -2.318 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.381 4.878 -1.635 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.206 5.590 -0.028 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.702 5.905 -0.252 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.131 6.169 0.752 1.00 0.00 H new ATOM 332 N ARG A 25 -10.088 2.127 -6.552 1.00 0.00 N ATOM 333 CA ARG A 25 -9.098 2.774 -7.405 1.00 0.00 C ATOM 334 C ARG A 25 -8.566 4.046 -6.751 1.00 0.00 C ATOM 335 O ARG A 25 -7.359 4.292 -6.739 1.00 0.00 O ATOM 336 CB ARG A 25 -9.707 3.106 -8.768 1.00 0.00 C ATOM 337 CG ARG A 25 -8.801 3.947 -9.652 1.00 0.00 C ATOM 338 CD ARG A 25 -7.728 3.099 -10.317 1.00 0.00 C ATOM 339 NE ARG A 25 -6.760 3.914 -11.047 1.00 0.00 N ATOM 340 CZ ARG A 25 -5.756 4.561 -10.465 1.00 0.00 C ATOM 341 NH1 ARG A 25 -5.588 4.487 -9.152 1.00 0.00 N ATOM 342 NH2 ARG A 25 -4.917 5.282 -11.197 1.00 0.00 N ATOM 0 H ARG A 25 -10.993 1.973 -6.998 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.267 2.082 -7.544 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.945 2.177 -9.286 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.647 3.637 -8.617 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.397 4.446 -10.416 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.331 4.728 -9.054 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.209 2.512 -9.560 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.197 2.393 -11.002 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.860 3.991 -12.059 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.230 3.932 -8.586 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.816 4.985 -8.708 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.042 5.340 -12.208 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.147 5.778 -10.749 1.00 0.00 H new ATOM 356 N LEU A 26 -9.473 4.850 -6.208 1.00 0.00 N ATOM 357 CA LEU A 26 -9.096 6.097 -5.552 1.00 0.00 C ATOM 358 C LEU A 26 -8.016 5.855 -4.502 1.00 0.00 C ATOM 359 O LEU A 26 -7.036 6.596 -4.423 1.00 0.00 O ATOM 360 CB LEU A 26 -10.319 6.745 -4.902 1.00 0.00 C ATOM 361 CG LEU A 26 -10.194 8.232 -4.568 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.080 8.461 -3.559 1.00 0.00 C ATOM 363 CD2 LEU A 26 -9.946 9.043 -5.832 1.00 0.00 C ATOM 0 H LEU A 26 -10.475 4.661 -6.209 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.696 6.771 -6.310 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.172 6.613 -5.568 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.546 6.205 -3.983 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.132 8.565 -4.124 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.006 9.525 -3.334 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.299 7.911 -2.644 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.135 8.112 -3.975 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.860 10.099 -5.576 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.023 8.708 -6.304 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.778 8.904 -6.522 1.00 0.00 H new ATOM 375 N ASP A 27 -8.201 4.813 -3.700 1.00 0.00 N ATOM 376 CA ASP A 27 -7.241 4.470 -2.657 1.00 0.00 C ATOM 377 C ASP A 27 -5.848 4.271 -3.245 1.00 0.00 C ATOM 378 O ASP A 27 -4.875 4.864 -2.778 1.00 0.00 O ATOM 379 CB ASP A 27 -7.684 3.204 -1.922 1.00 0.00 C ATOM 380 CG ASP A 27 -8.667 3.497 -0.806 1.00 0.00 C ATOM 381 OD1 ASP A 27 -8.215 3.830 0.309 1.00 0.00 O ATOM 382 OD2 ASP A 27 -9.888 3.391 -1.047 1.00 0.00 O ATOM 0 H ASP A 27 -9.007 4.191 -3.752 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.202 5.297 -1.948 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.141 2.515 -2.633 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.809 2.702 -1.509 1.00 0.00 H new ATOM 387 N LEU A 28 -5.759 3.432 -4.271 1.00 0.00 N ATOM 388 CA LEU A 28 -4.484 3.153 -4.923 1.00 0.00 C ATOM 389 C LEU A 28 -3.907 4.416 -5.554 1.00 0.00 C ATOM 390 O LEU A 28 -2.733 4.735 -5.365 1.00 0.00 O ATOM 391 CB LEU A 28 -4.660 2.071 -5.990 1.00 0.00 C ATOM 392 CG LEU A 28 -3.519 1.931 -6.998 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.491 0.925 -6.504 1.00 0.00 C ATOM 394 CD2 LEU A 28 -4.059 1.519 -8.360 1.00 0.00 C ATOM 0 H LEU A 28 -6.554 2.933 -4.669 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.787 2.797 -4.165 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.795 1.113 -5.488 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.580 2.276 -6.538 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.029 2.899 -7.101 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.686 0.838 -7.234 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.082 1.261 -5.551 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.967 -0.047 -6.372 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.233 1.424 -9.065 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.574 0.562 -8.273 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.757 2.275 -8.719 1.00 0.00 H new ATOM 406 N ASP A 29 -4.740 5.132 -6.300 1.00 0.00 N ATOM 407 CA ASP A 29 -4.314 6.363 -6.956 1.00 0.00 C ATOM 408 C ASP A 29 -3.585 7.276 -5.976 1.00 0.00 C ATOM 409 O ASP A 29 -2.676 8.014 -6.358 1.00 0.00 O ATOM 410 CB ASP A 29 -5.519 7.092 -7.552 1.00 0.00 C ATOM 411 CG ASP A 29 -5.127 8.048 -8.662 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.053 7.845 -9.266 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.893 8.998 -8.926 1.00 0.00 O ATOM 0 H ASP A 29 -5.715 4.881 -6.466 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.626 6.099 -7.759 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.227 6.360 -7.940 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.031 7.645 -6.765 1.00 0.00 H new ATOM 418 N PHE A 30 -3.989 7.223 -4.712 1.00 0.00 N ATOM 419 CA PHE A 30 -3.376 8.047 -3.677 1.00 0.00 C ATOM 420 C PHE A 30 -2.109 7.389 -3.138 1.00 0.00 C ATOM 421 O PHE A 30 -1.246 8.054 -2.564 1.00 0.00 O ATOM 422 CB PHE A 30 -4.365 8.287 -2.534 1.00 0.00 C ATOM 423 CG PHE A 30 -4.150 9.592 -1.821 1.00 0.00 C ATOM 424 CD1 PHE A 30 -4.515 10.789 -2.415 1.00 0.00 C ATOM 425 CD2 PHE A 30 -3.585 9.621 -0.556 1.00 0.00 C ATOM 426 CE1 PHE A 30 -4.318 11.991 -1.762 1.00 0.00 C ATOM 427 CE2 PHE A 30 -3.386 10.820 0.102 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.754 12.006 -0.501 1.00 0.00 C ATOM 0 H PHE A 30 -4.739 6.617 -4.379 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.106 9.005 -4.122 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.380 8.261 -2.931 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.283 7.471 -1.816 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -4.959 10.783 -3.400 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.297 8.696 -0.079 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.605 12.918 -2.237 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.943 10.829 1.087 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.601 12.944 0.012 1.00 0.00 H new ATOM 438 N HIS A 31 -2.004 6.077 -3.326 1.00 0.00 N ATOM 439 CA HIS A 31 -0.843 5.328 -2.859 1.00 0.00 C ATOM 440 C HIS A 31 0.385 5.645 -3.707 1.00 0.00 C ATOM 441 O HIS A 31 1.457 5.936 -3.178 1.00 0.00 O ATOM 442 CB HIS A 31 -1.130 3.826 -2.896 1.00 0.00 C ATOM 443 CG HIS A 31 0.100 2.986 -3.054 1.00 0.00 C ATOM 444 ND1 HIS A 31 0.943 2.682 -2.006 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.626 2.382 -4.146 1.00 0.00 C ATOM 446 CE1 HIS A 31 1.935 1.929 -2.447 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.766 1.733 -3.742 1.00 0.00 N ATOM 0 H HIS A 31 -2.709 5.511 -3.798 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.639 5.626 -1.831 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.641 3.539 -1.977 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.813 3.615 -3.719 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.224 2.406 -5.148 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.746 1.540 -1.850 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.383 1.188 -4.344 1.00 0.00 H new ATOM 455 N GLN A 32 0.219 5.585 -5.024 1.00 0.00 N ATOM 456 CA GLN A 32 1.315 5.864 -5.945 1.00 0.00 C ATOM 457 C GLN A 32 2.088 7.105 -5.510 1.00 0.00 C ATOM 458 O GLN A 32 3.271 7.251 -5.818 1.00 0.00 O ATOM 459 CB GLN A 32 0.781 6.054 -7.365 1.00 0.00 C ATOM 460 CG GLN A 32 0.327 4.760 -8.022 1.00 0.00 C ATOM 461 CD GLN A 32 -0.579 4.997 -9.214 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.358 5.916 -10.003 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.606 4.167 -9.351 1.00 0.00 N ATOM 0 H GLN A 32 -0.663 5.346 -5.477 1.00 0.00 H new ATOM 0 HA GLN A 32 1.994 5.011 -5.931 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.056 6.752 -7.339 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.558 6.510 -7.979 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.201 4.193 -8.342 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.198 4.149 -7.288 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.751 3.419 -8.673 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.250 4.277 -10.134 1.00 0.00 H new ATOM 472 N ARG A 33 1.412 7.997 -4.793 1.00 0.00 N ATOM 473 CA ARG A 33 2.035 9.226 -4.317 1.00 0.00 C ATOM 474 C ARG A 33 3.384 8.935 -3.667 1.00 0.00 C ATOM 475 O ARG A 33 4.338 9.698 -3.823 1.00 0.00 O ATOM 476 CB ARG A 33 1.118 9.935 -3.319 1.00 0.00 C ATOM 477 CG ARG A 33 -0.275 10.212 -3.862 1.00 0.00 C ATOM 478 CD ARG A 33 -0.346 11.570 -4.543 1.00 0.00 C ATOM 479 NE ARG A 33 -0.277 12.668 -3.583 1.00 0.00 N ATOM 480 CZ ARG A 33 -0.753 13.885 -3.823 1.00 0.00 C ATOM 481 NH1 ARG A 33 -1.329 14.158 -4.986 1.00 0.00 N ATOM 482 NH2 ARG A 33 -0.653 14.832 -2.899 1.00 0.00 N ATOM 0 H ARG A 33 0.432 7.891 -4.529 1.00 0.00 H new ATOM 0 HA ARG A 33 2.198 9.877 -5.176 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.033 9.325 -2.420 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.577 10.878 -3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.552 9.433 -4.572 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.999 10.173 -3.048 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.473 11.661 -5.257 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.274 11.643 -5.111 1.00 0.00 H new ATOM 0 HE ARG A 33 0.161 12.491 -2.679 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.407 13.433 -5.699 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.694 15.093 -5.167 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.210 14.626 -2.003 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.019 15.766 -3.084 1.00 0.00 H new ATOM 496 N VAL A 34 3.457 7.827 -2.936 1.00 0.00 N ATOM 497 CA VAL A 34 4.689 7.435 -2.263 1.00 0.00 C ATOM 498 C VAL A 34 5.812 7.195 -3.266 1.00 0.00 C ATOM 499 O VAL A 34 6.959 7.576 -3.033 1.00 0.00 O ATOM 500 CB VAL A 34 4.487 6.162 -1.420 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.420 6.386 -0.360 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.124 4.985 -2.313 1.00 0.00 C ATOM 0 H VAL A 34 2.677 7.185 -2.795 1.00 0.00 H new ATOM 0 HA VAL A 34 4.965 8.258 -1.604 1.00 0.00 H new ATOM 0 HB VAL A 34 5.424 5.930 -0.914 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.292 5.475 0.225 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.726 7.200 0.298 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.477 6.643 -0.842 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.985 4.094 -1.701 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.200 5.206 -2.848 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.926 4.811 -3.030 1.00 0.00 H new ATOM 512 N HIS A 35 5.473 6.560 -4.384 1.00 0.00 N ATOM 513 CA HIS A 35 6.453 6.270 -5.425 1.00 0.00 C ATOM 514 C HIS A 35 6.867 7.545 -6.152 1.00 0.00 C ATOM 515 O HIS A 35 8.022 7.699 -6.550 1.00 0.00 O ATOM 516 CB HIS A 35 5.884 5.261 -6.423 1.00 0.00 C ATOM 517 CG HIS A 35 5.610 3.915 -5.824 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.608 3.060 -5.407 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.442 3.280 -5.572 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.066 1.956 -4.926 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.752 2.064 -5.014 1.00 0.00 N ATOM 0 H HIS A 35 4.528 6.237 -4.592 1.00 0.00 H new ATOM 0 HA HIS A 35 7.336 5.842 -4.950 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.959 5.658 -6.842 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.585 5.146 -7.250 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.609 3.250 -5.462 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.451 3.659 -5.772 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.605 1.109 -4.528 1.00 0.00 H new ATOM 529 N THR A 36 5.915 8.458 -6.325 1.00 0.00 N ATOM 530 CA THR A 36 6.180 9.719 -7.006 1.00 0.00 C ATOM 531 C THR A 36 7.033 10.641 -6.143 1.00 0.00 C ATOM 532 O THR A 36 7.952 11.294 -6.635 1.00 0.00 O ATOM 533 CB THR A 36 4.872 10.443 -7.376 1.00 0.00 C ATOM 534 OG1 THR A 36 4.161 10.807 -6.187 1.00 0.00 O ATOM 535 CG2 THR A 36 3.993 9.561 -8.249 1.00 0.00 C ATOM 0 H THR A 36 4.954 8.347 -6.003 1.00 0.00 H new ATOM 0 HA THR A 36 6.723 9.477 -7.920 1.00 0.00 H new ATOM 0 HB THR A 36 5.126 11.342 -7.937 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.529 10.316 -5.423 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.075 10.094 -8.497 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.526 9.310 -9.166 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.747 8.646 -7.710 1.00 0.00 H new