USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 181 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= 0.423 USER MOD Set 1.2: A 18 CYS SG : rot 80:sc= -1.7 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.59 K(o=-4.8,f=-8.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.9 K(o=-4.8,f=-10!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 162:sc= -0.0185 (180deg=-0.18) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0183 USER MOD Single : A 29 HIS : no HD1:sc= -0.237 X(o=-0.24,f=-0.06) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.88 K(o=-0.88,f=-2.9!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -3.483 15.372 -3.226 1.00 0.00 N ATOM 125 CA PRO A 12 -2.609 15.122 -4.376 1.00 0.00 C ATOM 126 C PRO A 12 -2.130 13.675 -4.437 1.00 0.00 C ATOM 127 O PRO A 12 -1.770 13.175 -5.503 1.00 0.00 O ATOM 128 CB PRO A 12 -1.428 16.066 -4.136 1.00 0.00 C ATOM 129 CG PRO A 12 -1.404 16.275 -2.661 1.00 0.00 C ATOM 130 CD PRO A 12 -2.839 16.224 -2.213 1.00 0.00 C ATOM 0 HA PRO A 12 -3.123 15.291 -5.322 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.494 15.629 -4.489 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.560 17.009 -4.667 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.813 15.504 -2.167 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.950 17.234 -2.410 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.933 15.800 -1.213 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.286 17.218 -2.181 1.00 0.00 H new ATOM 138 N TYR A 13 -2.129 13.008 -3.289 1.00 0.00 N ATOM 139 CA TYR A 13 -1.693 11.619 -3.212 1.00 0.00 C ATOM 140 C TYR A 13 -2.697 10.775 -2.432 1.00 0.00 C ATOM 141 O TYR A 13 -3.325 11.251 -1.486 1.00 0.00 O ATOM 142 CB TYR A 13 -0.316 11.531 -2.552 1.00 0.00 C ATOM 143 CG TYR A 13 0.656 12.584 -3.036 1.00 0.00 C ATOM 144 CD1 TYR A 13 1.320 12.441 -4.248 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.910 13.722 -2.281 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.208 13.400 -4.694 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.796 14.687 -2.719 1.00 0.00 C ATOM 148 CZ TYR A 13 2.443 14.521 -3.926 1.00 0.00 C ATOM 149 OH TYR A 13 3.327 15.480 -4.365 1.00 0.00 O ATOM 0 H TYR A 13 -2.425 13.407 -2.398 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.628 11.228 -4.228 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.433 11.625 -1.472 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.106 10.544 -2.742 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.138 11.564 -4.852 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.406 13.855 -1.335 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.715 13.273 -5.639 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.981 15.566 -2.120 1.00 0.00 H new ATOM 0 HH TYR A 13 3.377 16.205 -3.707 1.00 0.00 H new ATOM 159 N LYS A 14 -2.843 9.518 -2.837 1.00 0.00 N ATOM 160 CA LYS A 14 -3.769 8.604 -2.177 1.00 0.00 C ATOM 161 C LYS A 14 -3.471 7.158 -2.561 1.00 0.00 C ATOM 162 O LYS A 14 -2.894 6.891 -3.615 1.00 0.00 O ATOM 163 CB LYS A 14 -5.212 8.954 -2.545 1.00 0.00 C ATOM 164 CG LYS A 14 -6.242 8.044 -1.900 1.00 0.00 C ATOM 165 CD LYS A 14 -7.657 8.436 -2.292 1.00 0.00 C ATOM 166 CE LYS A 14 -8.069 7.794 -3.608 1.00 0.00 C ATOM 167 NZ LYS A 14 -8.284 6.327 -3.466 1.00 0.00 N ATOM 0 H LYS A 14 -2.332 9.109 -3.619 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.640 8.710 -1.100 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.414 9.984 -2.250 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.324 8.905 -3.628 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.054 7.012 -2.197 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.139 8.087 -0.816 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.350 8.135 -1.506 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.725 9.520 -2.378 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.985 8.262 -3.969 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.300 7.977 -4.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.843 5.979 -4.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.364 5.842 -3.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.794 6.135 -2.580 1.00 0.00 H new ATOM 181 N CYS A 15 -3.871 6.228 -1.700 1.00 0.00 N ATOM 182 CA CYS A 15 -3.649 4.809 -1.949 1.00 0.00 C ATOM 183 C CYS A 15 -4.925 4.138 -2.449 1.00 0.00 C ATOM 184 O CYS A 15 -6.019 4.423 -1.963 1.00 0.00 O ATOM 185 CB CYS A 15 -3.161 4.117 -0.674 1.00 0.00 C ATOM 186 SG CYS A 15 -3.074 2.302 -0.801 1.00 0.00 S ATOM 0 H CYS A 15 -4.351 6.432 -0.823 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.885 4.716 -2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.173 4.501 -0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.826 4.382 0.148 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.845 1.941 -1.024 1.00 0.00 H new ATOM 191 N SER A 16 -4.775 3.246 -3.422 1.00 0.00 N ATOM 192 CA SER A 16 -5.915 2.536 -3.991 1.00 0.00 C ATOM 193 C SER A 16 -6.082 1.166 -3.341 1.00 0.00 C ATOM 194 O SER A 16 -7.197 0.665 -3.200 1.00 0.00 O ATOM 195 CB SER A 16 -5.741 2.378 -5.503 1.00 0.00 C ATOM 196 OG SER A 16 -6.198 3.529 -6.192 1.00 0.00 O ATOM 0 H SER A 16 -3.875 2.997 -3.833 1.00 0.00 H new ATOM 0 HA SER A 16 -6.812 3.123 -3.795 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.690 2.205 -5.735 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.292 1.502 -5.846 1.00 0.00 H new ATOM 0 HG SER A 16 -6.074 3.404 -7.156 1.00 0.00 H new ATOM 202 N ASP A 17 -4.964 0.566 -2.946 1.00 0.00 N ATOM 203 CA ASP A 17 -4.985 -0.746 -2.310 1.00 0.00 C ATOM 204 C ASP A 17 -6.045 -0.802 -1.214 1.00 0.00 C ATOM 205 O ASP A 17 -6.913 -1.675 -1.219 1.00 0.00 O ATOM 206 CB ASP A 17 -3.611 -1.074 -1.724 1.00 0.00 C ATOM 207 CG ASP A 17 -3.357 -2.567 -1.642 1.00 0.00 C ATOM 208 OD1 ASP A 17 -4.085 -3.252 -0.893 1.00 0.00 O ATOM 209 OD2 ASP A 17 -2.432 -3.050 -2.328 1.00 0.00 O ATOM 0 H ASP A 17 -4.033 0.967 -3.055 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.234 -1.487 -3.070 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.838 -0.610 -2.337 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.531 -0.640 -0.727 1.00 0.00 H new ATOM 214 N CYS A 18 -5.967 0.135 -0.275 1.00 0.00 N ATOM 215 CA CYS A 18 -6.918 0.193 0.829 1.00 0.00 C ATOM 216 C CYS A 18 -7.854 1.389 0.678 1.00 0.00 C ATOM 217 O CYS A 18 -9.066 1.268 0.850 1.00 0.00 O ATOM 218 CB CYS A 18 -6.177 0.277 2.164 1.00 0.00 C ATOM 219 SG CYS A 18 -5.296 1.849 2.429 1.00 0.00 S ATOM 0 H CYS A 18 -5.255 0.865 -0.256 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.515 -0.719 0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.892 0.133 2.974 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.461 -0.543 2.222 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.139 2.759 2.819 1.00 0.00 H new ATOM 224 N GLY A 19 -7.281 2.545 0.356 1.00 0.00 N ATOM 225 CA GLY A 19 -8.078 3.746 0.188 1.00 0.00 C ATOM 226 C GLY A 19 -7.756 4.805 1.223 1.00 0.00 C ATOM 227 O GLY A 19 -8.640 5.272 1.942 1.00 0.00 O ATOM 0 H GLY A 19 -6.280 2.671 0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.910 4.154 -0.809 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.135 3.489 0.253 1.00 0.00 H new ATOM 231 N LYS A 20 -6.485 5.187 1.301 1.00 0.00 N ATOM 232 CA LYS A 20 -6.047 6.198 2.255 1.00 0.00 C ATOM 233 C LYS A 20 -5.396 7.377 1.539 1.00 0.00 C ATOM 234 O LYS A 20 -4.431 7.207 0.794 1.00 0.00 O ATOM 235 CB LYS A 20 -5.062 5.590 3.257 1.00 0.00 C ATOM 236 CG LYS A 20 -5.734 4.973 4.472 1.00 0.00 C ATOM 237 CD LYS A 20 -4.784 4.063 5.232 1.00 0.00 C ATOM 238 CE LYS A 20 -5.199 3.916 6.688 1.00 0.00 C ATOM 239 NZ LYS A 20 -4.051 3.533 7.556 1.00 0.00 N ATOM 0 H LYS A 20 -5.740 4.811 0.714 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.925 6.560 2.790 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.469 4.827 2.753 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.370 6.364 3.589 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.089 5.763 5.133 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.609 4.405 4.156 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.761 3.082 4.758 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.773 4.466 5.180 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.624 4.856 7.041 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.982 3.162 6.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.375 3.443 8.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.661 2.624 7.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.314 4.265 7.500 1.00 0.00 H new ATOM 253 N ALA A 21 -5.930 8.572 1.770 1.00 0.00 N ATOM 254 CA ALA A 21 -5.399 9.779 1.150 1.00 0.00 C ATOM 255 C ALA A 21 -4.319 10.413 2.019 1.00 0.00 C ATOM 256 O ALA A 21 -4.424 10.428 3.246 1.00 0.00 O ATOM 257 CB ALA A 21 -6.519 10.774 0.887 1.00 0.00 C ATOM 0 H ALA A 21 -6.730 8.730 2.382 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.946 9.500 0.199 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.108 11.671 0.424 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.255 10.326 0.219 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.998 11.040 1.829 1.00 0.00 H new ATOM 263 N PHE A 22 -3.280 10.936 1.376 1.00 0.00 N ATOM 264 CA PHE A 22 -2.178 11.571 2.092 1.00 0.00 C ATOM 265 C PHE A 22 -1.889 12.957 1.524 1.00 0.00 C ATOM 266 O PHE A 22 -2.316 13.291 0.418 1.00 0.00 O ATOM 267 CB PHE A 22 -0.922 10.701 2.011 1.00 0.00 C ATOM 268 CG PHE A 22 -1.145 9.283 2.452 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.995 8.926 3.782 1.00 0.00 C ATOM 270 CD2 PHE A 22 -1.504 8.307 1.536 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.199 7.621 4.191 1.00 0.00 C ATOM 272 CE2 PHE A 22 -1.710 7.001 1.939 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.558 6.658 3.268 1.00 0.00 C ATOM 0 H PHE A 22 -3.178 10.933 0.361 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.469 11.680 3.137 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.556 10.700 0.984 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.141 11.146 2.628 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.716 9.675 4.508 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.624 8.570 0.495 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.078 7.355 5.231 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.990 6.250 1.215 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.720 5.638 3.585 1.00 0.00 H new ATOM 283 N THR A 23 -1.159 13.763 2.290 1.00 0.00 N ATOM 284 CA THR A 23 -0.813 15.114 1.866 1.00 0.00 C ATOM 285 C THR A 23 0.549 15.143 1.182 1.00 0.00 C ATOM 286 O THR A 23 0.733 15.827 0.175 1.00 0.00 O ATOM 287 CB THR A 23 -0.798 16.090 3.058 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.034 16.006 3.776 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.577 17.518 2.584 1.00 0.00 C ATOM 0 H THR A 23 -0.796 13.503 3.207 1.00 0.00 H new ATOM 0 HA THR A 23 -1.579 15.430 1.158 1.00 0.00 H new ATOM 0 HB THR A 23 0.024 15.811 3.718 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.016 16.628 4.533 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.570 18.189 3.443 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.378 17.585 2.063 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.381 17.805 1.906 1.00 0.00 H new ATOM 297 N ARG A 24 1.500 14.398 1.735 1.00 0.00 N ATOM 298 CA ARG A 24 2.846 14.339 1.178 1.00 0.00 C ATOM 299 C ARG A 24 3.110 12.981 0.536 1.00 0.00 C ATOM 300 O ARG A 24 2.451 11.991 0.856 1.00 0.00 O ATOM 301 CB ARG A 24 3.884 14.611 2.268 1.00 0.00 C ATOM 302 CG ARG A 24 3.642 15.902 3.032 1.00 0.00 C ATOM 303 CD ARG A 24 4.844 16.280 3.883 1.00 0.00 C ATOM 304 NE ARG A 24 5.983 16.693 3.068 1.00 0.00 N ATOM 305 CZ ARG A 24 7.146 17.087 3.576 1.00 0.00 C ATOM 306 NH1 ARG A 24 7.322 17.119 4.890 1.00 0.00 N ATOM 307 NH2 ARG A 24 8.136 17.448 2.769 1.00 0.00 N ATOM 0 H ARG A 24 1.363 13.827 2.569 1.00 0.00 H new ATOM 0 HA ARG A 24 2.928 15.107 0.408 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.887 13.778 2.971 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.874 14.648 1.814 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.425 16.707 2.329 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.765 15.790 3.669 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.569 17.090 4.559 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.131 15.431 4.503 1.00 0.00 H new ATOM 0 HE ARG A 24 5.880 16.678 2.053 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.564 16.841 5.513 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.216 17.422 5.278 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.005 17.423 1.758 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.028 17.750 3.160 1.00 0.00 H new ATOM 321 N LYS A 25 4.078 12.940 -0.374 1.00 0.00 N ATOM 322 CA LYS A 25 4.431 11.704 -1.061 1.00 0.00 C ATOM 323 C LYS A 25 4.861 10.631 -0.066 1.00 0.00 C ATOM 324 O LYS A 25 4.507 9.461 -0.209 1.00 0.00 O ATOM 325 CB LYS A 25 5.554 11.959 -2.069 1.00 0.00 C ATOM 326 CG LYS A 25 5.055 12.341 -3.452 1.00 0.00 C ATOM 327 CD LYS A 25 4.758 11.113 -4.296 1.00 0.00 C ATOM 328 CE LYS A 25 5.991 10.646 -5.055 1.00 0.00 C ATOM 329 NZ LYS A 25 6.223 11.452 -6.285 1.00 0.00 N ATOM 0 H LYS A 25 4.632 13.750 -0.653 1.00 0.00 H new ATOM 0 HA LYS A 25 3.548 11.349 -1.592 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.196 12.755 -1.691 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.170 11.063 -2.149 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.154 12.947 -3.360 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.803 12.956 -3.953 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.398 10.308 -3.655 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.959 11.340 -5.002 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.864 10.714 -4.406 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.875 9.596 -5.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.072 11.103 -6.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.401 11.367 -6.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.359 12.450 -6.026 1.00 0.00 H new ATOM 343 N SER A 26 5.625 11.038 0.942 1.00 0.00 N ATOM 344 CA SER A 26 6.105 10.111 1.961 1.00 0.00 C ATOM 345 C SER A 26 4.947 9.333 2.576 1.00 0.00 C ATOM 346 O SER A 26 4.885 8.108 2.477 1.00 0.00 O ATOM 347 CB SER A 26 6.864 10.868 3.053 1.00 0.00 C ATOM 348 OG SER A 26 7.846 10.044 3.656 1.00 0.00 O ATOM 0 H SER A 26 5.925 12.004 1.075 1.00 0.00 H new ATOM 0 HA SER A 26 6.782 9.403 1.483 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.339 11.751 2.625 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.163 11.218 3.811 1.00 0.00 H new ATOM 0 HG SER A 26 8.318 10.551 4.349 1.00 0.00 H new ATOM 354 N GLY A 27 4.029 10.054 3.213 1.00 0.00 N ATOM 355 CA GLY A 27 2.884 9.415 3.836 1.00 0.00 C ATOM 356 C GLY A 27 2.370 8.237 3.033 1.00 0.00 C ATOM 357 O GLY A 27 1.906 7.246 3.598 1.00 0.00 O ATOM 0 H GLY A 27 4.058 11.069 3.309 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.159 9.077 4.835 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.084 10.146 3.956 1.00 0.00 H new ATOM 361 N LEU A 28 2.449 8.345 1.711 1.00 0.00 N ATOM 362 CA LEU A 28 1.986 7.280 0.828 1.00 0.00 C ATOM 363 C LEU A 28 3.087 6.252 0.590 1.00 0.00 C ATOM 364 O LEU A 28 2.824 5.051 0.516 1.00 0.00 O ATOM 365 CB LEU A 28 1.520 7.865 -0.507 1.00 0.00 C ATOM 366 CG LEU A 28 1.173 6.852 -1.599 1.00 0.00 C ATOM 367 CD1 LEU A 28 -0.066 6.057 -1.214 1.00 0.00 C ATOM 368 CD2 LEU A 28 0.965 7.555 -2.932 1.00 0.00 C ATOM 0 H LEU A 28 2.829 9.159 1.227 1.00 0.00 H new ATOM 0 HA LEU A 28 1.147 6.780 1.311 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.643 8.485 -0.323 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.302 8.523 -0.885 1.00 0.00 H new ATOM 0 HG LEU A 28 2.007 6.158 -1.704 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.298 5.341 -2.002 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.119 5.523 -0.282 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.908 6.737 -1.081 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.719 6.819 -3.697 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.149 8.272 -2.842 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.878 8.079 -3.213 1.00 0.00 H new ATOM 380 N HIS A 29 4.321 6.731 0.472 1.00 0.00 N ATOM 381 CA HIS A 29 5.464 5.853 0.245 1.00 0.00 C ATOM 382 C HIS A 29 5.546 4.779 1.326 1.00 0.00 C ATOM 383 O HIS A 29 5.479 3.585 1.034 1.00 0.00 O ATOM 384 CB HIS A 29 6.759 6.664 0.216 1.00 0.00 C ATOM 385 CG HIS A 29 7.098 7.203 -1.140 1.00 0.00 C ATOM 386 ND1 HIS A 29 7.893 8.313 -1.331 1.00 0.00 N ATOM 387 CD2 HIS A 29 6.746 6.777 -2.375 1.00 0.00 C ATOM 388 CE1 HIS A 29 8.014 8.548 -2.626 1.00 0.00 C ATOM 389 NE2 HIS A 29 7.328 7.629 -3.281 1.00 0.00 N ATOM 0 H HIS A 29 4.555 7.722 0.530 1.00 0.00 H new ATOM 0 HA HIS A 29 5.330 5.364 -0.720 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.674 7.494 0.917 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.579 6.036 0.564 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.123 5.925 -2.605 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.578 9.354 -3.072 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.244 7.563 -4.295 1.00 0.00 H new ATOM 397 N ILE A 30 5.694 5.212 2.574 1.00 0.00 N ATOM 398 CA ILE A 30 5.785 4.288 3.697 1.00 0.00 C ATOM 399 C ILE A 30 4.541 3.411 3.790 1.00 0.00 C ATOM 400 O ILE A 30 4.634 2.183 3.805 1.00 0.00 O ATOM 401 CB ILE A 30 5.972 5.037 5.029 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.325 5.752 5.052 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.857 4.072 6.200 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.279 7.150 4.475 1.00 0.00 C ATOM 0 H ILE A 30 5.753 6.197 2.832 1.00 0.00 H new ATOM 0 HA ILE A 30 6.657 3.659 3.518 1.00 0.00 H new ATOM 0 HB ILE A 30 5.185 5.786 5.121 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.682 5.804 6.081 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.049 5.160 4.492 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.991 4.616 7.135 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.872 3.604 6.191 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.625 3.303 6.114 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.272 7.597 4.524 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.952 7.104 3.436 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.579 7.758 5.049 1.00 0.00 H new ATOM 416 N HIS A 31 3.377 4.049 3.851 1.00 0.00 N ATOM 417 CA HIS A 31 2.113 3.327 3.940 1.00 0.00 C ATOM 418 C HIS A 31 2.053 2.207 2.905 1.00 0.00 C ATOM 419 O HIS A 31 1.742 1.063 3.234 1.00 0.00 O ATOM 420 CB HIS A 31 0.939 4.286 3.739 1.00 0.00 C ATOM 421 CG HIS A 31 -0.332 3.601 3.340 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.049 2.788 4.193 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.016 3.613 2.172 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.117 2.328 3.566 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.120 2.814 2.338 1.00 0.00 N ATOM 0 H HIS A 31 3.283 5.065 3.840 1.00 0.00 H new ATOM 0 HA HIS A 31 2.045 2.884 4.934 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.770 4.839 4.663 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.204 5.017 2.975 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.744 4.151 1.276 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.861 1.667 3.986 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.828 2.626 1.628 1.00 0.00 H new ATOM 433 N GLN A 32 2.351 2.546 1.655 1.00 0.00 N ATOM 434 CA GLN A 32 2.329 1.569 0.573 1.00 0.00 C ATOM 435 C GLN A 32 3.059 0.292 0.978 1.00 0.00 C ATOM 436 O GLN A 32 2.588 -0.813 0.713 1.00 0.00 O ATOM 437 CB GLN A 32 2.966 2.157 -0.687 1.00 0.00 C ATOM 438 CG GLN A 32 1.980 2.893 -1.580 1.00 0.00 C ATOM 439 CD GLN A 32 2.367 2.838 -3.045 1.00 0.00 C ATOM 440 OE1 GLN A 32 3.237 3.583 -3.498 1.00 0.00 O ATOM 441 NE2 GLN A 32 1.721 1.953 -3.795 1.00 0.00 N ATOM 0 H GLN A 32 2.610 3.489 1.367 1.00 0.00 H new ATOM 0 HA GLN A 32 1.289 1.320 0.363 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.762 2.843 -0.396 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.431 1.353 -1.258 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.988 2.460 -1.454 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.916 3.934 -1.264 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.007 1.356 -3.378 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.939 1.871 -4.788 1.00 0.00 H new ATOM 450 N GLN A 33 4.211 0.454 1.621 1.00 0.00 N ATOM 451 CA GLN A 33 5.007 -0.686 2.060 1.00 0.00 C ATOM 452 C GLN A 33 4.121 -1.758 2.687 1.00 0.00 C ATOM 453 O GLN A 33 4.248 -2.942 2.375 1.00 0.00 O ATOM 454 CB GLN A 33 6.070 -0.236 3.063 1.00 0.00 C ATOM 455 CG GLN A 33 7.029 0.805 2.508 1.00 0.00 C ATOM 456 CD GLN A 33 7.725 0.342 1.243 1.00 0.00 C ATOM 457 OE1 GLN A 33 7.707 -0.844 0.910 1.00 0.00 O ATOM 458 NE2 GLN A 33 8.343 1.277 0.531 1.00 0.00 N ATOM 0 H GLN A 33 4.614 1.363 1.849 1.00 0.00 H new ATOM 0 HA GLN A 33 5.500 -1.112 1.186 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.576 0.171 3.945 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.640 -1.105 3.390 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.481 1.724 2.301 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.778 1.043 3.264 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.332 2.247 0.845 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.829 1.025 -0.330 1.00 0.00 H new ATOM 467 N SER A 34 3.225 -1.335 3.573 1.00 0.00 N ATOM 468 CA SER A 34 2.321 -2.259 4.246 1.00 0.00 C ATOM 469 C SER A 34 1.651 -3.193 3.243 1.00 0.00 C ATOM 470 O SER A 34 1.474 -4.383 3.506 1.00 0.00 O ATOM 471 CB SER A 34 1.258 -1.487 5.030 1.00 0.00 C ATOM 472 OG SER A 34 1.852 -0.645 6.002 1.00 0.00 O ATOM 0 H SER A 34 3.106 -0.358 3.841 1.00 0.00 H new ATOM 0 HA SER A 34 2.908 -2.861 4.940 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.659 -0.889 4.344 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.580 -2.188 5.517 1.00 0.00 H new ATOM 0 HG SER A 34 1.152 -0.162 6.488 1.00 0.00 H new ATOM 478 N HIS A 35 1.280 -2.644 2.090 1.00 0.00 N ATOM 479 CA HIS A 35 0.630 -3.427 1.045 1.00 0.00 C ATOM 480 C HIS A 35 1.664 -4.094 0.143 1.00 0.00 C ATOM 481 O HIS A 35 1.829 -3.714 -1.017 1.00 0.00 O ATOM 482 CB HIS A 35 -0.294 -2.537 0.212 1.00 0.00 C ATOM 483 CG HIS A 35 -1.227 -1.705 1.036 1.00 0.00 C ATOM 484 ND1 HIS A 35 -1.902 -2.195 2.134 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.595 -0.408 0.918 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.646 -1.235 2.655 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.477 -0.140 1.935 1.00 0.00 N ATOM 0 H HIS A 35 1.418 -1.661 1.856 1.00 0.00 H new ATOM 0 HA HIS A 35 0.037 -4.206 1.524 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.313 -1.879 -0.410 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.878 -3.164 -0.462 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.837 -3.149 2.489 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.257 0.287 0.164 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.284 -1.329 3.522 1.00 0.00 H new