USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 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 -130:sc= -0.752 USER MOD Set 1.2: A 18 CYS SG : rot -166:sc= -1.19 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.54 K(o=-3.9,f=-7.2) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.497 K(o=-3.9,f=-7.7!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= 0.0823 K(o=-3.9,f=-5.4) 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 16 SER OG : rot -50:sc= 0.298 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 USER MOD Single : A 29 HIS : no HE2:sc= -0.207 K(o=-0.21,f=-0.86) USER MOD Single : A 33 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.053) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -3.220 15.272 -3.095 1.00 0.00 N ATOM 125 CA PRO A 12 -2.269 15.019 -4.181 1.00 0.00 C ATOM 126 C PRO A 12 -1.738 13.589 -4.166 1.00 0.00 C ATOM 127 O PRO A 12 -1.193 13.108 -5.160 1.00 0.00 O ATOM 128 CB PRO A 12 -1.138 16.011 -3.901 1.00 0.00 C ATOM 129 CG PRO A 12 -1.212 16.267 -2.436 1.00 0.00 C ATOM 130 CD PRO A 12 -2.668 16.178 -2.073 1.00 0.00 C ATOM 0 HA PRO A 12 -2.729 15.141 -5.161 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.170 15.597 -4.182 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.269 16.931 -4.471 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.626 15.534 -1.882 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.808 17.249 -2.191 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.808 15.782 -1.067 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.149 17.156 -2.100 1.00 0.00 H new ATOM 138 N TYR A 13 -1.902 12.914 -3.033 1.00 0.00 N ATOM 139 CA TYR A 13 -1.438 11.540 -2.889 1.00 0.00 C ATOM 140 C TYR A 13 -2.542 10.648 -2.330 1.00 0.00 C ATOM 141 O TYR A 13 -3.258 11.030 -1.405 1.00 0.00 O ATOM 142 CB TYR A 13 -0.213 11.487 -1.974 1.00 0.00 C ATOM 143 CG TYR A 13 0.805 12.567 -2.262 1.00 0.00 C ATOM 144 CD1 TYR A 13 1.660 12.470 -3.353 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.913 13.684 -1.442 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.592 13.454 -3.620 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.842 14.673 -1.702 1.00 0.00 C ATOM 148 CZ TYR A 13 2.679 14.554 -2.792 1.00 0.00 C ATOM 149 OH TYR A 13 3.606 15.537 -3.053 1.00 0.00 O ATOM 0 H TYR A 13 -2.353 13.296 -2.202 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.163 11.171 -3.877 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.540 11.575 -0.938 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.265 10.513 -2.076 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.595 11.610 -4.004 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.260 13.780 -0.587 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.249 13.363 -4.472 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.913 15.535 -1.055 1.00 0.00 H new ATOM 0 HH TYR A 13 3.535 16.242 -2.376 1.00 0.00 H new ATOM 159 N LYS A 14 -2.675 9.455 -2.901 1.00 0.00 N ATOM 160 CA LYS A 14 -3.690 8.505 -2.461 1.00 0.00 C ATOM 161 C LYS A 14 -3.239 7.070 -2.716 1.00 0.00 C ATOM 162 O LYS A 14 -2.503 6.799 -3.665 1.00 0.00 O ATOM 163 CB LYS A 14 -5.013 8.771 -3.182 1.00 0.00 C ATOM 164 CG LYS A 14 -6.139 7.850 -2.746 1.00 0.00 C ATOM 165 CD LYS A 14 -7.498 8.502 -2.935 1.00 0.00 C ATOM 166 CE LYS A 14 -7.790 9.512 -1.835 1.00 0.00 C ATOM 167 NZ LYS A 14 -8.734 10.570 -2.289 1.00 0.00 N ATOM 0 H LYS A 14 -2.092 9.123 -3.670 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.835 8.636 -1.389 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.312 9.804 -3.006 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.860 8.662 -4.256 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.096 6.924 -3.320 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.006 7.582 -1.698 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.533 8.998 -3.905 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.273 7.735 -2.941 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.210 8.997 -0.971 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.858 9.973 -1.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.907 11.238 -1.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.322 11.079 -3.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.633 10.133 -2.576 1.00 0.00 H new ATOM 181 N CYS A 15 -3.686 6.154 -1.864 1.00 0.00 N ATOM 182 CA CYS A 15 -3.330 4.746 -1.997 1.00 0.00 C ATOM 183 C CYS A 15 -4.284 4.032 -2.951 1.00 0.00 C ATOM 184 O CYS A 15 -5.499 4.047 -2.756 1.00 0.00 O ATOM 185 CB CYS A 15 -3.351 4.062 -0.629 1.00 0.00 C ATOM 186 SG CYS A 15 -2.472 2.467 -0.583 1.00 0.00 S ATOM 0 H CYS A 15 -4.296 6.361 -1.073 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.322 4.688 -2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.906 4.731 0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.387 3.903 -0.330 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.237 1.566 -0.042 1.00 0.00 H new ATOM 191 N SER A 16 -3.724 3.407 -3.981 1.00 0.00 N ATOM 192 CA SER A 16 -4.524 2.690 -4.967 1.00 0.00 C ATOM 193 C SER A 16 -4.602 1.204 -4.627 1.00 0.00 C ATOM 194 O SER A 16 -4.823 0.367 -5.501 1.00 0.00 O ATOM 195 CB SER A 16 -3.932 2.873 -6.366 1.00 0.00 C ATOM 196 OG SER A 16 -4.856 2.479 -7.366 1.00 0.00 O ATOM 0 H SER A 16 -2.719 3.382 -4.155 1.00 0.00 H new ATOM 0 HA SER A 16 -5.533 3.103 -4.949 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.655 3.917 -6.513 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.019 2.285 -6.458 1.00 0.00 H new ATOM 0 HG SER A 16 -5.211 1.591 -7.152 1.00 0.00 H new ATOM 202 N ASP A 17 -4.419 0.886 -3.350 1.00 0.00 N ATOM 203 CA ASP A 17 -4.469 -0.497 -2.892 1.00 0.00 C ATOM 204 C ASP A 17 -5.624 -0.705 -1.918 1.00 0.00 C ATOM 205 O ASP A 17 -6.362 -1.687 -2.013 1.00 0.00 O ATOM 206 CB ASP A 17 -3.148 -0.885 -2.226 1.00 0.00 C ATOM 207 CG ASP A 17 -2.138 -1.431 -3.216 1.00 0.00 C ATOM 208 OD1 ASP A 17 -2.171 -2.650 -3.487 1.00 0.00 O ATOM 209 OD2 ASP A 17 -1.316 -0.639 -3.722 1.00 0.00 O ATOM 0 H ASP A 17 -4.235 1.568 -2.614 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.630 -1.136 -3.761 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.727 -0.013 -1.726 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.339 -1.633 -1.456 1.00 0.00 H new ATOM 214 N CYS A 18 -5.776 0.224 -0.980 1.00 0.00 N ATOM 215 CA CYS A 18 -6.840 0.143 0.013 1.00 0.00 C ATOM 216 C CYS A 18 -7.791 1.331 -0.110 1.00 0.00 C ATOM 217 O CYS A 18 -9.009 1.165 -0.118 1.00 0.00 O ATOM 218 CB CYS A 18 -6.247 0.094 1.423 1.00 0.00 C ATOM 219 SG CYS A 18 -5.279 1.569 1.874 1.00 0.00 S ATOM 0 H CYS A 18 -5.175 1.043 -0.887 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.404 -0.772 -0.169 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.057 -0.030 2.142 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.609 -0.786 1.507 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.582 1.321 2.943 1.00 0.00 H new ATOM 224 N GLY A 19 -7.222 2.529 -0.205 1.00 0.00 N ATOM 225 CA GLY A 19 -8.033 3.727 -0.326 1.00 0.00 C ATOM 226 C GLY A 19 -7.781 4.713 0.797 1.00 0.00 C ATOM 227 O GLY A 19 -8.657 4.958 1.627 1.00 0.00 O ATOM 0 H GLY A 19 -6.215 2.691 -0.200 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.825 4.208 -1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.087 3.449 -0.332 1.00 0.00 H new ATOM 231 N LYS A 20 -6.581 5.282 0.824 1.00 0.00 N ATOM 232 CA LYS A 20 -6.214 6.247 1.854 1.00 0.00 C ATOM 233 C LYS A 20 -5.576 7.487 1.234 1.00 0.00 C ATOM 234 O LYS A 20 -4.697 7.382 0.380 1.00 0.00 O ATOM 235 CB LYS A 20 -5.250 5.612 2.858 1.00 0.00 C ATOM 236 CG LYS A 20 -5.947 4.939 4.028 1.00 0.00 C ATOM 237 CD LYS A 20 -5.064 3.881 4.669 1.00 0.00 C ATOM 238 CE LYS A 20 -5.804 3.126 5.762 1.00 0.00 C ATOM 239 NZ LYS A 20 -5.847 3.895 7.037 1.00 0.00 N ATOM 0 H LYS A 20 -5.845 5.092 0.144 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.123 6.549 2.375 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.633 4.877 2.342 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.578 6.380 3.240 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.217 5.688 4.772 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.875 4.481 3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.723 3.180 3.907 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.175 4.353 5.089 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.821 2.913 5.432 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.317 2.166 5.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.360 3.346 7.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.877 4.076 7.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.334 4.800 6.880 1.00 0.00 H new ATOM 253 N ALA A 21 -6.024 8.659 1.672 1.00 0.00 N ATOM 254 CA ALA A 21 -5.495 9.918 1.163 1.00 0.00 C ATOM 255 C ALA A 21 -4.419 10.475 2.090 1.00 0.00 C ATOM 256 O ALA A 21 -4.496 10.323 3.309 1.00 0.00 O ATOM 257 CB ALA A 21 -6.617 10.929 0.986 1.00 0.00 C ATOM 0 H ALA A 21 -6.752 8.763 2.379 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.038 9.726 0.192 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.207 11.864 0.605 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.350 10.539 0.279 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.100 11.109 1.947 1.00 0.00 H new ATOM 263 N PHE A 22 -3.415 11.119 1.503 1.00 0.00 N ATOM 264 CA PHE A 22 -2.323 11.698 2.276 1.00 0.00 C ATOM 265 C PHE A 22 -2.042 13.131 1.833 1.00 0.00 C ATOM 266 O PHE A 22 -2.390 13.529 0.720 1.00 0.00 O ATOM 267 CB PHE A 22 -1.059 10.849 2.127 1.00 0.00 C ATOM 268 CG PHE A 22 -1.260 9.405 2.488 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.989 8.565 1.662 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.721 8.888 3.655 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.176 7.236 1.991 1.00 0.00 C ATOM 272 CE2 PHE A 22 -0.904 7.559 3.989 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.634 6.733 3.157 1.00 0.00 C ATOM 0 H PHE A 22 -3.336 11.253 0.495 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.621 11.713 3.324 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.708 10.912 1.097 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.274 11.267 2.757 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.416 8.954 0.750 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.152 9.530 4.311 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.745 6.592 1.337 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.476 7.167 4.900 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.781 5.695 3.418 1.00 0.00 H new ATOM 283 N THR A 23 -1.410 13.903 2.711 1.00 0.00 N ATOM 284 CA THR A 23 -1.083 15.291 2.413 1.00 0.00 C ATOM 285 C THR A 23 0.298 15.407 1.778 1.00 0.00 C ATOM 286 O THR A 23 0.575 16.353 1.040 1.00 0.00 O ATOM 287 CB THR A 23 -1.127 16.164 3.681 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.420 16.077 4.291 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.813 17.615 3.351 1.00 0.00 C ATOM 0 H THR A 23 -1.114 13.590 3.635 1.00 0.00 H new ATOM 0 HA THR A 23 -1.835 15.648 1.709 1.00 0.00 H new ATOM 0 HB THR A 23 -0.372 15.795 4.375 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.439 16.633 5.097 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.850 18.212 4.262 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.183 17.681 2.914 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.547 17.993 2.639 1.00 0.00 H new ATOM 297 N ARG A 24 1.160 14.439 2.068 1.00 0.00 N ATOM 298 CA ARG A 24 2.513 14.433 1.525 1.00 0.00 C ATOM 299 C ARG A 24 2.760 13.178 0.693 1.00 0.00 C ATOM 300 O ARG A 24 1.967 12.236 0.719 1.00 0.00 O ATOM 301 CB ARG A 24 3.540 14.518 2.656 1.00 0.00 C ATOM 302 CG ARG A 24 3.833 15.940 3.107 1.00 0.00 C ATOM 303 CD ARG A 24 4.637 16.700 2.064 1.00 0.00 C ATOM 304 NE ARG A 24 6.076 16.552 2.268 1.00 0.00 N ATOM 305 CZ ARG A 24 6.745 17.153 3.245 1.00 0.00 C ATOM 306 NH1 ARG A 24 6.110 17.938 4.104 1.00 0.00 N ATOM 307 NH2 ARG A 24 8.054 16.969 3.365 1.00 0.00 N ATOM 0 H ARG A 24 0.946 13.648 2.676 1.00 0.00 H new ATOM 0 HA ARG A 24 2.621 15.304 0.878 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.178 13.943 3.508 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.469 14.051 2.328 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.896 16.463 3.298 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.383 15.919 4.048 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.373 16.340 1.070 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.372 17.757 2.101 1.00 0.00 H new ATOM 0 HE ARG A 24 6.595 15.954 1.625 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.104 18.082 4.016 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.627 18.398 4.853 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.547 16.366 2.706 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.567 17.431 4.116 1.00 0.00 H new ATOM 321 N LYS A 25 3.864 13.171 -0.046 1.00 0.00 N ATOM 322 CA LYS A 25 4.217 12.033 -0.885 1.00 0.00 C ATOM 323 C LYS A 25 4.667 10.849 -0.035 1.00 0.00 C ATOM 324 O LYS A 25 4.183 9.730 -0.207 1.00 0.00 O ATOM 325 CB LYS A 25 5.326 12.421 -1.866 1.00 0.00 C ATOM 326 CG LYS A 25 5.895 11.242 -2.638 1.00 0.00 C ATOM 327 CD LYS A 25 5.116 10.985 -3.917 1.00 0.00 C ATOM 328 CE LYS A 25 5.692 11.768 -5.087 1.00 0.00 C ATOM 329 NZ LYS A 25 4.909 11.554 -6.336 1.00 0.00 N ATOM 0 H LYS A 25 4.531 13.942 -0.081 1.00 0.00 H new ATOM 0 HA LYS A 25 3.330 11.738 -1.446 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.935 13.153 -2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.132 12.908 -1.317 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.940 11.435 -2.880 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.872 10.350 -2.011 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.133 9.920 -4.147 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.072 11.263 -3.771 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.703 12.830 -4.843 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.727 11.468 -5.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.333 12.104 -7.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.919 10.544 -6.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.927 11.864 -6.188 1.00 0.00 H new ATOM 343 N SER A 26 5.595 11.103 0.882 1.00 0.00 N ATOM 344 CA SER A 26 6.111 10.057 1.757 1.00 0.00 C ATOM 345 C SER A 26 4.970 9.278 2.404 1.00 0.00 C ATOM 346 O SER A 26 4.876 8.060 2.261 1.00 0.00 O ATOM 347 CB SER A 26 7.007 10.664 2.839 1.00 0.00 C ATOM 348 OG SER A 26 8.331 10.840 2.365 1.00 0.00 O ATOM 0 H SER A 26 6.005 12.024 1.038 1.00 0.00 H new ATOM 0 HA SER A 26 6.700 9.369 1.151 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.600 11.624 3.156 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.014 10.016 3.715 1.00 0.00 H new ATOM 0 HG SER A 26 8.883 11.231 3.074 1.00 0.00 H new ATOM 354 N GLY A 27 4.105 9.991 3.118 1.00 0.00 N ATOM 355 CA GLY A 27 2.981 9.351 3.777 1.00 0.00 C ATOM 356 C GLY A 27 2.434 8.181 2.984 1.00 0.00 C ATOM 357 O GLY A 27 1.974 7.193 3.558 1.00 0.00 O ATOM 0 H GLY A 27 4.162 11.001 3.252 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.291 9.005 4.763 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.189 10.084 3.931 1.00 0.00 H new ATOM 361 N LEU A 28 2.480 8.292 1.661 1.00 0.00 N ATOM 362 CA LEU A 28 1.983 7.235 0.787 1.00 0.00 C ATOM 363 C LEU A 28 3.063 6.189 0.529 1.00 0.00 C ATOM 364 O LEU A 28 2.800 4.987 0.571 1.00 0.00 O ATOM 365 CB LEU A 28 1.503 7.827 -0.539 1.00 0.00 C ATOM 366 CG LEU A 28 1.153 6.821 -1.636 1.00 0.00 C ATOM 367 CD1 LEU A 28 -0.052 5.986 -1.230 1.00 0.00 C ATOM 368 CD2 LEU A 28 0.888 7.537 -2.952 1.00 0.00 C ATOM 0 H LEU A 28 2.856 9.103 1.170 1.00 0.00 H new ATOM 0 HA LEU A 28 1.144 6.749 1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.624 8.441 -0.343 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.278 8.493 -0.918 1.00 0.00 H new ATOM 0 HG LEU A 28 2.003 6.153 -1.774 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.286 5.276 -2.023 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.174 5.443 -0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.908 6.640 -1.064 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.641 6.805 -3.721 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.055 8.229 -2.828 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.778 8.090 -3.251 1.00 0.00 H new ATOM 380 N HIS A 29 4.279 6.655 0.263 1.00 0.00 N ATOM 381 CA HIS A 29 5.400 5.760 0.000 1.00 0.00 C ATOM 382 C HIS A 29 5.561 4.745 1.128 1.00 0.00 C ATOM 383 O HIS A 29 5.602 3.538 0.889 1.00 0.00 O ATOM 384 CB HIS A 29 6.692 6.561 -0.168 1.00 0.00 C ATOM 385 CG HIS A 29 6.867 7.132 -1.542 1.00 0.00 C ATOM 386 ND1 HIS A 29 8.092 7.510 -2.049 1.00 0.00 N ATOM 387 CD2 HIS A 29 5.963 7.388 -2.516 1.00 0.00 C ATOM 388 CE1 HIS A 29 7.934 7.975 -3.275 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.651 7.911 -3.583 1.00 0.00 N ATOM 0 H HIS A 29 4.513 7.647 0.224 1.00 0.00 H new ATOM 0 HA HIS A 29 5.193 5.221 -0.924 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.703 7.373 0.559 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.541 5.917 0.060 1.00 0.00 H new ATOM 0 HD1 HIS A 29 8.981 7.441 -1.554 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.898 7.213 -2.464 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.720 8.345 -3.917 1.00 0.00 H new ATOM 397 N ILE A 30 5.651 5.243 2.357 1.00 0.00 N ATOM 398 CA ILE A 30 5.806 4.380 3.521 1.00 0.00 C ATOM 399 C ILE A 30 4.557 3.536 3.751 1.00 0.00 C ATOM 400 O ILE A 30 4.646 2.354 4.085 1.00 0.00 O ATOM 401 CB ILE A 30 6.101 5.197 4.793 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.344 6.066 4.590 1.00 0.00 C ATOM 403 CG2 ILE A 30 6.285 4.272 5.986 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.054 7.385 3.908 1.00 0.00 C ATOM 0 H ILE A 30 5.619 6.240 2.572 1.00 0.00 H new ATOM 0 HA ILE A 30 6.652 3.724 3.316 1.00 0.00 H new ATOM 0 HB ILE A 30 5.252 5.850 4.992 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.804 6.261 5.559 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.072 5.512 3.997 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.493 4.864 6.877 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.375 3.692 6.140 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.119 3.596 5.797 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.980 7.949 3.797 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.622 7.199 2.925 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.350 7.959 4.510 1.00 0.00 H new ATOM 416 N HIS A 31 3.393 4.151 3.568 1.00 0.00 N ATOM 417 CA HIS A 31 2.124 3.456 3.753 1.00 0.00 C ATOM 418 C HIS A 31 2.019 2.257 2.815 1.00 0.00 C ATOM 419 O HIS A 31 1.528 1.197 3.201 1.00 0.00 O ATOM 420 CB HIS A 31 0.955 4.411 3.511 1.00 0.00 C ATOM 421 CG HIS A 31 -0.367 3.718 3.377 1.00 0.00 C ATOM 422 ND1 HIS A 31 -0.966 3.035 4.413 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.205 3.608 2.320 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.116 2.532 3.999 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.285 2.866 2.732 1.00 0.00 N ATOM 0 H HIS A 31 3.302 5.129 3.292 1.00 0.00 H new ATOM 0 HA HIS A 31 2.082 3.096 4.781 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.901 5.122 4.335 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.148 4.986 2.605 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.053 4.026 1.336 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.801 1.947 4.595 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.087 2.614 2.154 1.00 0.00 H new ATOM 433 N GLN A 32 2.485 2.434 1.583 1.00 0.00 N ATOM 434 CA GLN A 32 2.442 1.366 0.590 1.00 0.00 C ATOM 435 C GLN A 32 3.139 0.113 1.108 1.00 0.00 C ATOM 436 O GLN A 32 2.657 -1.002 0.911 1.00 0.00 O ATOM 437 CB GLN A 32 3.097 1.826 -0.713 1.00 0.00 C ATOM 438 CG GLN A 32 2.127 2.481 -1.683 1.00 0.00 C ATOM 439 CD GLN A 32 1.229 1.477 -2.378 1.00 0.00 C ATOM 440 OE1 GLN A 32 0.793 0.495 -1.776 1.00 0.00 O ATOM 441 NE2 GLN A 32 0.945 1.718 -3.653 1.00 0.00 N ATOM 0 H GLN A 32 2.896 3.305 1.248 1.00 0.00 H new ATOM 0 HA GLN A 32 1.397 1.125 0.398 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.896 2.530 -0.480 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.561 0.968 -1.200 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.511 3.201 -1.144 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.689 3.039 -2.432 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.328 2.544 -4.113 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.344 1.077 -4.172 1.00 0.00 H new ATOM 450 N GLN A 33 4.275 0.304 1.771 1.00 0.00 N ATOM 451 CA GLN A 33 5.038 -0.812 2.316 1.00 0.00 C ATOM 452 C GLN A 33 4.114 -1.841 2.958 1.00 0.00 C ATOM 453 O GLN A 33 4.306 -3.047 2.800 1.00 0.00 O ATOM 454 CB GLN A 33 6.053 -0.309 3.344 1.00 0.00 C ATOM 455 CG GLN A 33 7.136 0.575 2.747 1.00 0.00 C ATOM 456 CD GLN A 33 8.093 -0.193 1.857 1.00 0.00 C ATOM 457 OE1 GLN A 33 9.079 -0.761 2.329 1.00 0.00 O ATOM 458 NE2 GLN A 33 7.806 -0.217 0.561 1.00 0.00 N ATOM 0 H GLN A 33 4.687 1.221 1.944 1.00 0.00 H new ATOM 0 HA GLN A 33 5.570 -1.291 1.494 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.527 0.248 4.119 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.521 -1.165 3.829 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.670 1.373 2.169 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.697 1.050 3.552 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.979 0.267 0.213 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.413 -0.720 -0.087 1.00 0.00 H new ATOM 467 N SER A 34 3.111 -1.358 3.684 1.00 0.00 N ATOM 468 CA SER A 34 2.159 -2.236 4.354 1.00 0.00 C ATOM 469 C SER A 34 1.601 -3.273 3.383 1.00 0.00 C ATOM 470 O SER A 34 1.509 -4.457 3.707 1.00 0.00 O ATOM 471 CB SER A 34 1.016 -1.419 4.958 1.00 0.00 C ATOM 472 OG SER A 34 0.124 -2.248 5.682 1.00 0.00 O ATOM 0 H SER A 34 2.937 -0.363 3.823 1.00 0.00 H new ATOM 0 HA SER A 34 2.684 -2.758 5.154 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.422 -0.652 5.618 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.475 -0.903 4.165 1.00 0.00 H new ATOM 0 HG SER A 34 -0.597 -1.702 6.059 1.00 0.00 H new ATOM 478 N HIS A 35 1.229 -2.818 2.191 1.00 0.00 N ATOM 479 CA HIS A 35 0.680 -3.705 1.172 1.00 0.00 C ATOM 480 C HIS A 35 1.794 -4.447 0.439 1.00 0.00 C ATOM 481 O HIS A 35 1.762 -4.586 -0.784 1.00 0.00 O ATOM 482 CB HIS A 35 -0.162 -2.909 0.173 1.00 0.00 C ATOM 483 CG HIS A 35 -1.110 -1.948 0.821 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.098 -2.341 1.698 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.214 -0.602 0.716 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.772 -1.279 2.103 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.255 -0.211 1.523 1.00 0.00 N ATOM 0 H HIS A 35 1.298 -1.841 1.907 1.00 0.00 H new ATOM 0 HA HIS A 35 0.045 -4.439 1.668 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.503 -2.358 -0.492 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.729 -3.604 -0.447 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.595 0.044 0.111 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.604 -1.284 2.791 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.576 0.748 1.653 1.00 0.00 H new