USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 155 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 159:sc= -0.0621 USER MOD Set 1.2: A 18 CYS SG : rot -112:sc= 0.377 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.581 K(o=0.9,f=-0.69) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0389) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0117 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -117:sc= -0.127 (180deg=-1.32!) USER MOD Single : A 27 HIS : no HD1:sc= -0.175 X(o=-0.17,f=-0.17) USER MOD Single : A 30 GLN : amide:sc= -0.361 X(o=-0.36,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.265 -4.769 -2.327 1.00 0.00 N ATOM 125 CA PRO A 12 -13.977 -4.004 -3.544 1.00 0.00 C ATOM 126 C PRO A 12 -12.709 -3.166 -3.416 1.00 0.00 C ATOM 127 O PRO A 12 -12.194 -2.647 -4.406 1.00 0.00 O ATOM 128 CB PRO A 12 -15.203 -3.100 -3.693 1.00 0.00 C ATOM 129 CG PRO A 12 -15.738 -2.957 -2.310 1.00 0.00 C ATOM 130 CD PRO A 12 -15.451 -4.261 -1.618 1.00 0.00 C ATOM 0 HA PRO A 12 -13.802 -4.653 -4.402 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -14.932 -2.132 -4.115 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -15.943 -3.543 -4.360 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.260 -2.126 -1.791 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.808 -2.750 -2.325 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.253 -4.117 -0.556 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.292 -4.951 -1.695 1.00 0.00 H new ATOM 138 N TYR A 13 -12.212 -3.037 -2.191 1.00 0.00 N ATOM 139 CA TYR A 13 -11.005 -2.260 -1.933 1.00 0.00 C ATOM 140 C TYR A 13 -9.822 -3.175 -1.635 1.00 0.00 C ATOM 141 O TYR A 13 -9.838 -3.931 -0.664 1.00 0.00 O ATOM 142 CB TYR A 13 -11.231 -1.301 -0.763 1.00 0.00 C ATOM 143 CG TYR A 13 -12.547 -0.560 -0.833 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.711 0.525 -1.686 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.626 -0.943 -0.046 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.911 1.206 -1.753 1.00 0.00 C ATOM 147 CE2 TYR A 13 -14.830 -0.269 -0.108 1.00 0.00 C ATOM 148 CZ TYR A 13 -14.967 0.805 -0.962 1.00 0.00 C ATOM 149 OH TYR A 13 -16.165 1.481 -1.025 1.00 0.00 O ATOM 0 H TYR A 13 -12.626 -3.460 -1.361 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.777 -1.682 -2.828 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.189 -1.863 0.170 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.417 -0.577 -0.735 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.886 0.841 -2.307 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.522 -1.782 0.626 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.021 2.047 -2.421 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.660 -0.581 0.509 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.805 1.071 -0.406 1.00 0.00 H new ATOM 159 N GLU A 14 -8.796 -3.099 -2.477 1.00 0.00 N ATOM 160 CA GLU A 14 -7.603 -3.920 -2.303 1.00 0.00 C ATOM 161 C GLU A 14 -6.347 -3.142 -2.684 1.00 0.00 C ATOM 162 O GLU A 14 -6.260 -2.574 -3.773 1.00 0.00 O ATOM 163 CB GLU A 14 -7.705 -5.191 -3.150 1.00 0.00 C ATOM 164 CG GLU A 14 -6.756 -6.293 -2.709 1.00 0.00 C ATOM 165 CD GLU A 14 -7.186 -6.948 -1.411 1.00 0.00 C ATOM 166 OE1 GLU A 14 -6.861 -6.405 -0.335 1.00 0.00 O ATOM 167 OE2 GLU A 14 -7.849 -8.005 -1.471 1.00 0.00 O ATOM 0 H GLU A 14 -8.767 -2.478 -3.286 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.533 -4.197 -1.251 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.728 -5.565 -3.107 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.500 -4.941 -4.191 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.696 -7.050 -3.491 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.755 -5.879 -2.588 1.00 0.00 H new ATOM 174 N CYS A 15 -5.376 -3.119 -1.777 1.00 0.00 N ATOM 175 CA CYS A 15 -4.124 -2.410 -2.015 1.00 0.00 C ATOM 176 C CYS A 15 -3.191 -3.235 -2.896 1.00 0.00 C ATOM 177 O CYS A 15 -3.397 -4.434 -3.087 1.00 0.00 O ATOM 178 CB CYS A 15 -3.436 -2.088 -0.687 1.00 0.00 C ATOM 179 SG CYS A 15 -2.046 -0.919 -0.834 1.00 0.00 S ATOM 0 H CYS A 15 -5.432 -3.583 -0.870 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.355 -1.479 -2.532 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.173 -1.674 0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.072 -3.015 -0.245 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.825 -0.360 0.319 1.00 0.00 H new ATOM 184 N LYS A 16 -2.163 -2.585 -3.431 1.00 0.00 N ATOM 185 CA LYS A 16 -1.196 -3.257 -4.292 1.00 0.00 C ATOM 186 C LYS A 16 0.145 -3.417 -3.582 1.00 0.00 C ATOM 187 O LYS A 16 0.890 -4.360 -3.846 1.00 0.00 O ATOM 188 CB LYS A 16 -1.006 -2.471 -5.591 1.00 0.00 C ATOM 189 CG LYS A 16 -0.155 -1.223 -5.429 1.00 0.00 C ATOM 190 CD LYS A 16 0.609 -0.900 -6.702 1.00 0.00 C ATOM 191 CE LYS A 16 1.784 0.025 -6.427 1.00 0.00 C ATOM 192 NZ LYS A 16 1.337 1.405 -6.090 1.00 0.00 N ATOM 0 H LYS A 16 -1.978 -1.593 -3.284 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.584 -4.248 -4.528 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.545 -3.121 -6.335 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.984 -2.186 -5.979 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.792 -0.380 -5.162 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.548 -1.365 -4.608 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.970 -1.823 -7.155 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.063 -0.433 -7.422 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.377 -0.376 -5.605 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.433 0.057 -7.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.167 2.005 -5.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.793 1.797 -6.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.738 1.378 -5.240 1.00 0.00 H new ATOM 206 N VAL A 17 0.445 -2.490 -2.678 1.00 0.00 N ATOM 207 CA VAL A 17 1.695 -2.530 -1.928 1.00 0.00 C ATOM 208 C VAL A 17 1.660 -3.616 -0.859 1.00 0.00 C ATOM 209 O VAL A 17 2.430 -4.575 -0.907 1.00 0.00 O ATOM 210 CB VAL A 17 1.991 -1.175 -1.258 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.226 -1.274 -0.376 1.00 0.00 C ATOM 212 CG2 VAL A 17 2.160 -0.087 -2.308 1.00 0.00 C ATOM 0 H VAL A 17 -0.160 -1.702 -2.447 1.00 0.00 H new ATOM 0 HA VAL A 17 2.486 -2.754 -2.643 1.00 0.00 H new ATOM 0 HB VAL A 17 1.144 -0.909 -0.626 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.420 -0.307 0.089 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.061 -2.023 0.399 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.084 -1.563 -0.983 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.369 0.863 -1.817 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.989 -0.344 -2.968 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.244 -0.000 -2.893 1.00 0.00 H new ATOM 222 N CYS A 18 0.760 -3.460 0.106 1.00 0.00 N ATOM 223 CA CYS A 18 0.623 -4.427 1.188 1.00 0.00 C ATOM 224 C CYS A 18 -0.379 -5.518 0.819 1.00 0.00 C ATOM 225 O CYS A 18 -0.368 -6.606 1.395 1.00 0.00 O ATOM 226 CB CYS A 18 0.179 -3.726 2.474 1.00 0.00 C ATOM 227 SG CYS A 18 -1.477 -2.973 2.377 1.00 0.00 S ATOM 0 H CYS A 18 0.114 -2.672 0.161 1.00 0.00 H new ATOM 0 HA CYS A 18 1.596 -4.891 1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.191 -4.447 3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.905 -2.951 2.722 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.368 -1.678 2.421 1.00 0.00 H new ATOM 232 N SER A 19 -1.243 -5.218 -0.145 1.00 0.00 N ATOM 233 CA SER A 19 -2.254 -6.171 -0.589 1.00 0.00 C ATOM 234 C SER A 19 -3.275 -6.433 0.514 1.00 0.00 C ATOM 235 O SER A 19 -3.634 -7.579 0.786 1.00 0.00 O ATOM 236 CB SER A 19 -1.595 -7.485 -1.012 1.00 0.00 C ATOM 237 OG SER A 19 -0.582 -7.260 -1.977 1.00 0.00 O ATOM 0 H SER A 19 -1.264 -4.323 -0.634 1.00 0.00 H new ATOM 0 HA SER A 19 -2.773 -5.740 -1.446 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.167 -7.978 -0.139 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.348 -8.158 -1.421 1.00 0.00 H new ATOM 0 HG SER A 19 -0.175 -8.115 -2.230 1.00 0.00 H new ATOM 243 N LYS A 20 -3.741 -5.361 1.147 1.00 0.00 N ATOM 244 CA LYS A 20 -4.722 -5.472 2.220 1.00 0.00 C ATOM 245 C LYS A 20 -6.092 -4.988 1.757 1.00 0.00 C ATOM 246 O LYS A 20 -6.201 -3.984 1.053 1.00 0.00 O ATOM 247 CB LYS A 20 -4.269 -4.664 3.438 1.00 0.00 C ATOM 248 CG LYS A 20 -5.262 -4.688 4.587 1.00 0.00 C ATOM 249 CD LYS A 20 -4.695 -4.020 5.829 1.00 0.00 C ATOM 250 CE LYS A 20 -3.679 -4.912 6.527 1.00 0.00 C ATOM 251 NZ LYS A 20 -4.335 -6.026 7.266 1.00 0.00 N ATOM 0 H LYS A 20 -3.455 -4.405 0.935 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.802 -6.523 2.498 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.313 -5.054 3.787 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.101 -3.630 3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.179 -4.181 4.287 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.528 -5.720 4.817 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.224 -3.077 5.553 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.506 -3.782 6.518 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.989 -5.322 5.790 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.087 -4.315 7.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.629 -6.519 7.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.084 -5.643 7.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.751 -6.695 6.587 1.00 0.00 H new ATOM 265 N ALA A 21 -7.135 -5.708 2.157 1.00 0.00 N ATOM 266 CA ALA A 21 -8.498 -5.349 1.785 1.00 0.00 C ATOM 267 C ALA A 21 -9.188 -4.577 2.905 1.00 0.00 C ATOM 268 O ALA A 21 -8.801 -4.675 4.069 1.00 0.00 O ATOM 269 CB ALA A 21 -9.295 -6.597 1.434 1.00 0.00 C ATOM 0 H ALA A 21 -7.062 -6.543 2.738 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.451 -4.702 0.909 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.311 -6.314 1.158 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.820 -7.108 0.596 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.325 -7.264 2.296 1.00 0.00 H new ATOM 275 N PHE A 22 -10.210 -3.809 2.545 1.00 0.00 N ATOM 276 CA PHE A 22 -10.953 -3.018 3.519 1.00 0.00 C ATOM 277 C PHE A 22 -12.449 -3.049 3.219 1.00 0.00 C ATOM 278 O PHE A 22 -12.862 -3.304 2.087 1.00 0.00 O ATOM 279 CB PHE A 22 -10.452 -1.572 3.522 1.00 0.00 C ATOM 280 CG PHE A 22 -8.965 -1.453 3.698 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.105 -1.743 2.651 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.427 -1.052 4.910 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.736 -1.634 2.809 1.00 0.00 C ATOM 284 CE2 PHE A 22 -7.060 -0.941 5.074 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.213 -1.233 4.022 1.00 0.00 C ATOM 0 H PHE A 22 -10.543 -3.717 1.585 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.789 -3.454 4.504 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.738 -1.095 2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.950 -1.025 4.323 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.509 -2.058 1.700 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.084 -0.824 5.736 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.077 -1.862 1.985 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.653 -0.626 6.024 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.144 -1.148 4.149 1.00 0.00 H new ATOM 295 N THR A 23 -13.257 -2.789 4.242 1.00 0.00 N ATOM 296 CA THR A 23 -14.706 -2.789 4.090 1.00 0.00 C ATOM 297 C THR A 23 -15.189 -1.507 3.420 1.00 0.00 C ATOM 298 O THR A 23 -16.054 -1.542 2.545 1.00 0.00 O ATOM 299 CB THR A 23 -15.414 -2.942 5.450 1.00 0.00 C ATOM 300 OG1 THR A 23 -15.053 -1.859 6.314 1.00 0.00 O ATOM 301 CG2 THR A 23 -15.048 -4.265 6.104 1.00 0.00 C ATOM 0 H THR A 23 -12.932 -2.576 5.185 1.00 0.00 H new ATOM 0 HA THR A 23 -14.957 -3.642 3.460 1.00 0.00 H new ATOM 0 HB THR A 23 -16.490 -2.926 5.279 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.508 -1.962 7.176 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.560 -4.351 7.063 1.00 0.00 H new ATOM 0 HG22 THR A 23 -15.351 -5.087 5.456 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.970 -4.307 6.263 1.00 0.00 H new ATOM 309 N GLN A 24 -14.623 -0.379 3.836 1.00 0.00 N ATOM 310 CA GLN A 24 -14.997 0.914 3.275 1.00 0.00 C ATOM 311 C GLN A 24 -13.819 1.552 2.545 1.00 0.00 C ATOM 312 O GLN A 24 -12.668 1.162 2.742 1.00 0.00 O ATOM 313 CB GLN A 24 -15.495 1.849 4.379 1.00 0.00 C ATOM 314 CG GLN A 24 -16.951 1.625 4.754 1.00 0.00 C ATOM 315 CD GLN A 24 -17.539 2.788 5.530 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.715 3.881 4.992 1.00 0.00 O ATOM 317 NE2 GLN A 24 -17.846 2.557 6.801 1.00 0.00 N ATOM 0 H GLN A 24 -13.905 -0.334 4.559 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.801 0.751 2.557 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.875 1.714 5.265 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.367 2.882 4.055 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.535 1.465 3.848 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -17.033 0.716 5.351 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -17.683 1.635 7.206 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.245 3.302 7.373 1.00 0.00 H new ATOM 326 N LYS A 25 -14.114 2.535 1.701 1.00 0.00 N ATOM 327 CA LYS A 25 -13.081 3.229 0.942 1.00 0.00 C ATOM 328 C LYS A 25 -12.273 4.156 1.845 1.00 0.00 C ATOM 329 O LYS A 25 -11.047 4.214 1.752 1.00 0.00 O ATOM 330 CB LYS A 25 -13.709 4.031 -0.199 1.00 0.00 C ATOM 331 CG LYS A 25 -14.692 5.090 0.270 1.00 0.00 C ATOM 332 CD LYS A 25 -15.162 5.963 -0.881 1.00 0.00 C ATOM 333 CE LYS A 25 -14.192 7.104 -1.148 1.00 0.00 C ATOM 334 NZ LYS A 25 -13.144 6.721 -2.135 1.00 0.00 N ATOM 0 H LYS A 25 -15.062 2.869 1.525 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.408 2.481 0.524 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.917 4.512 -0.773 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.221 3.346 -0.874 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.551 4.609 0.737 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.222 5.712 1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -15.267 5.356 -1.780 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -16.148 6.368 -0.653 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -14.742 7.969 -1.519 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.718 7.404 -0.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.209 6.756 -1.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.326 5.756 -2.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.164 7.383 -2.937 1.00 0.00 H new ATOM 348 N ALA A 26 -12.968 4.878 2.718 1.00 0.00 N ATOM 349 CA ALA A 26 -12.314 5.799 3.639 1.00 0.00 C ATOM 350 C ALA A 26 -11.097 5.152 4.292 1.00 0.00 C ATOM 351 O ALA A 26 -10.073 5.803 4.501 1.00 0.00 O ATOM 352 CB ALA A 26 -13.297 6.270 4.700 1.00 0.00 C ATOM 0 H ALA A 26 -13.984 4.843 2.807 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.971 6.662 3.068 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.795 6.957 5.381 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.133 6.780 4.221 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.668 5.411 5.259 1.00 0.00 H new ATOM 358 N HIS A 27 -11.217 3.867 4.612 1.00 0.00 N ATOM 359 CA HIS A 27 -10.125 3.132 5.241 1.00 0.00 C ATOM 360 C HIS A 27 -8.974 2.924 4.262 1.00 0.00 C ATOM 361 O HIS A 27 -7.809 3.136 4.603 1.00 0.00 O ATOM 362 CB HIS A 27 -10.623 1.781 5.755 1.00 0.00 C ATOM 363 CG HIS A 27 -9.876 1.284 6.955 1.00 0.00 C ATOM 364 ND1 HIS A 27 -10.454 0.501 7.931 1.00 0.00 N ATOM 365 CD2 HIS A 27 -8.588 1.462 7.331 1.00 0.00 C ATOM 366 CE1 HIS A 27 -9.555 0.220 8.857 1.00 0.00 C ATOM 367 NE2 HIS A 27 -8.414 0.791 8.517 1.00 0.00 N ATOM 0 H HIS A 27 -12.058 3.314 4.446 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.760 3.721 6.082 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.681 1.864 6.004 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -10.541 1.045 4.956 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.837 2.026 6.798 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.724 -0.376 9.742 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.545 0.742 9.049 1.00 0.00 H new ATOM 375 N LEU A 28 -9.307 2.509 3.045 1.00 0.00 N ATOM 376 CA LEU A 28 -8.300 2.271 2.016 1.00 0.00 C ATOM 377 C LEU A 28 -7.569 3.562 1.662 1.00 0.00 C ATOM 378 O LEU A 28 -6.350 3.657 1.807 1.00 0.00 O ATOM 379 CB LEU A 28 -8.952 1.681 0.764 1.00 0.00 C ATOM 380 CG LEU A 28 -8.054 1.564 -0.468 1.00 0.00 C ATOM 381 CD1 LEU A 28 -7.097 0.391 -0.322 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.894 1.415 -1.728 1.00 0.00 C ATOM 0 H LEU A 28 -10.266 2.330 2.746 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.574 1.560 2.410 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.330 0.688 1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.814 2.295 0.504 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.466 2.478 -0.553 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.466 0.324 -1.208 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.471 0.539 0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.667 -0.532 -0.211 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.238 1.333 -2.595 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.508 0.518 -1.652 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.538 2.287 -1.841 1.00 0.00 H new ATOM 394 N ALA A 29 -8.321 4.555 1.198 1.00 0.00 N ATOM 395 CA ALA A 29 -7.745 5.841 0.828 1.00 0.00 C ATOM 396 C ALA A 29 -6.875 6.397 1.951 1.00 0.00 C ATOM 397 O ALA A 29 -5.754 6.845 1.715 1.00 0.00 O ATOM 398 CB ALA A 29 -8.845 6.830 0.471 1.00 0.00 C ATOM 0 H ALA A 29 -9.331 4.493 1.070 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.111 5.689 -0.046 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.400 7.786 0.197 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.422 6.444 -0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.502 6.969 1.329 1.00 0.00 H new ATOM 404 N GLN A 30 -7.401 6.366 3.171 1.00 0.00 N ATOM 405 CA GLN A 30 -6.672 6.868 4.329 1.00 0.00 C ATOM 406 C GLN A 30 -5.377 6.091 4.536 1.00 0.00 C ATOM 407 O GLN A 30 -4.471 6.548 5.234 1.00 0.00 O ATOM 408 CB GLN A 30 -7.542 6.777 5.584 1.00 0.00 C ATOM 409 CG GLN A 30 -8.488 7.955 5.756 1.00 0.00 C ATOM 410 CD GLN A 30 -7.760 9.283 5.818 1.00 0.00 C ATOM 411 OE1 GLN A 30 -7.704 10.020 4.834 1.00 0.00 O ATOM 412 NE2 GLN A 30 -7.197 9.596 6.980 1.00 0.00 N ATOM 0 H GLN A 30 -8.329 5.999 3.383 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.421 7.913 4.144 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.125 5.857 5.546 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.896 6.710 6.459 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.196 7.971 4.928 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -9.068 7.820 6.669 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.268 8.955 7.770 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.694 10.477 7.082 1.00 0.00 H new ATOM 421 N HIS A 31 -5.295 4.912 3.927 1.00 0.00 N ATOM 422 CA HIS A 31 -4.110 4.071 4.044 1.00 0.00 C ATOM 423 C HIS A 31 -3.150 4.320 2.885 1.00 0.00 C ATOM 424 O HIS A 31 -1.948 4.491 3.088 1.00 0.00 O ATOM 425 CB HIS A 31 -4.508 2.595 4.084 1.00 0.00 C ATOM 426 CG HIS A 31 -3.403 1.666 3.685 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.426 1.239 4.560 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.125 1.080 2.498 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.593 0.432 3.927 1.00 0.00 C ATOM 430 NE2 HIS A 31 -1.995 0.318 2.674 1.00 0.00 N ATOM 0 H HIS A 31 -6.036 4.518 3.347 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.603 4.328 4.974 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.837 2.343 5.092 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.360 2.439 3.422 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.357 1.505 5.542 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.687 1.190 1.582 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.730 -0.052 4.360 1.00 0.00 H new