USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=13 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 167:sc=-0.000365 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -0.0926 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.565 K(o=-2.2,f=-5) USER MOD Set 1.4: A 32 GLN : amide:sc= -1.13 K(o=-2.2,f=-7.3!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.418 K(o=-2.2,f=-3.7) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00293 USER MOD Single : A 14 LYS NZ :NH3+ -156:sc= -0.113 (180deg=-0.653) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -131:sc= 0.624 (180deg=0.00711) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 155:sc= 0.14 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -2.3! C(o=-2.3!,f=-2.9!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot -83:sc= 0.934 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -3.584 15.651 -2.684 1.00 0.00 N ATOM 125 CA PRO A 12 -2.713 15.484 -3.852 1.00 0.00 C ATOM 126 C PRO A 12 -2.420 14.018 -4.151 1.00 0.00 C ATOM 127 O PRO A 12 -2.402 13.603 -5.310 1.00 0.00 O ATOM 128 CB PRO A 12 -1.431 16.214 -3.445 1.00 0.00 C ATOM 129 CG PRO A 12 -1.426 16.171 -1.956 1.00 0.00 C ATOM 130 CD PRO A 12 -2.868 16.232 -1.536 1.00 0.00 C ATOM 0 HA PRO A 12 -3.171 15.873 -4.761 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.549 15.725 -3.858 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.427 17.241 -3.811 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.952 15.259 -1.593 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.863 17.008 -1.543 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.045 15.663 -0.623 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.186 17.256 -1.341 1.00 0.00 H new ATOM 138 N TYR A 13 -2.191 13.238 -3.100 1.00 0.00 N ATOM 139 CA TYR A 13 -1.897 11.818 -3.252 1.00 0.00 C ATOM 140 C TYR A 13 -3.089 10.967 -2.826 1.00 0.00 C ATOM 141 O TYR A 13 -4.026 11.458 -2.197 1.00 0.00 O ATOM 142 CB TYR A 13 -0.666 11.441 -2.426 1.00 0.00 C ATOM 143 CG TYR A 13 0.476 12.423 -2.559 1.00 0.00 C ATOM 144 CD1 TYR A 13 1.302 12.412 -3.677 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.731 13.361 -1.566 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.347 13.307 -3.802 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.773 14.260 -1.683 1.00 0.00 C ATOM 148 CZ TYR A 13 2.578 14.229 -2.803 1.00 0.00 C ATOM 149 OH TYR A 13 3.617 15.123 -2.923 1.00 0.00 O ATOM 0 H TYR A 13 -2.203 13.565 -2.134 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.694 11.625 -4.305 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.951 11.368 -1.377 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.322 10.453 -2.732 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.124 11.691 -4.461 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.103 13.388 -0.687 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.979 13.285 -4.677 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.957 14.983 -0.902 1.00 0.00 H new ATOM 0 HH TYR A 13 3.641 15.704 -2.134 1.00 0.00 H new ATOM 159 N LYS A 14 -3.046 9.685 -3.173 1.00 0.00 N ATOM 160 CA LYS A 14 -4.119 8.761 -2.827 1.00 0.00 C ATOM 161 C LYS A 14 -3.712 7.320 -3.117 1.00 0.00 C ATOM 162 O LYS A 14 -3.303 6.991 -4.231 1.00 0.00 O ATOM 163 CB LYS A 14 -5.390 9.109 -3.606 1.00 0.00 C ATOM 164 CG LYS A 14 -6.602 8.295 -3.187 1.00 0.00 C ATOM 165 CD LYS A 14 -7.244 8.857 -1.929 1.00 0.00 C ATOM 166 CE LYS A 14 -8.700 8.434 -1.810 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.528 8.978 -2.922 1.00 0.00 N ATOM 0 H LYS A 14 -2.278 9.262 -3.694 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.316 8.856 -1.759 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.610 10.168 -3.472 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.208 8.954 -4.669 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.332 8.285 -3.996 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.305 7.261 -3.014 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.692 8.515 -1.054 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.180 9.945 -1.941 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.763 7.346 -1.809 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.101 8.778 -0.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.522 9.031 -2.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.191 9.929 -3.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.450 8.354 -3.750 1.00 0.00 H new ATOM 181 N CYS A 15 -3.827 6.463 -2.107 1.00 0.00 N ATOM 182 CA CYS A 15 -3.472 5.057 -2.253 1.00 0.00 C ATOM 183 C CYS A 15 -4.504 4.320 -3.102 1.00 0.00 C ATOM 184 O CYS A 15 -5.604 4.020 -2.639 1.00 0.00 O ATOM 185 CB CYS A 15 -3.358 4.393 -0.879 1.00 0.00 C ATOM 186 SG CYS A 15 -3.145 2.585 -0.943 1.00 0.00 S ATOM 0 H CYS A 15 -4.163 6.719 -1.179 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.507 5.002 -2.757 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.513 4.829 -0.345 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.253 4.623 -0.301 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.781 2.149 0.227 1.00 0.00 H new ATOM 191 N SER A 16 -4.140 4.032 -4.348 1.00 0.00 N ATOM 192 CA SER A 16 -5.035 3.334 -5.263 1.00 0.00 C ATOM 193 C SER A 16 -4.997 1.829 -5.018 1.00 0.00 C ATOM 194 O SER A 16 -4.935 1.037 -5.958 1.00 0.00 O ATOM 195 CB SER A 16 -4.653 3.636 -6.714 1.00 0.00 C ATOM 196 OG SER A 16 -3.330 3.209 -6.991 1.00 0.00 O ATOM 0 H SER A 16 -3.232 4.271 -4.746 1.00 0.00 H new ATOM 0 HA SER A 16 -6.049 3.689 -5.081 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.349 3.137 -7.388 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.740 4.706 -6.901 1.00 0.00 H new ATOM 0 HG SER A 16 -3.110 3.411 -7.924 1.00 0.00 H new ATOM 202 N ASP A 17 -5.035 1.442 -3.748 1.00 0.00 N ATOM 203 CA ASP A 17 -5.006 0.032 -3.377 1.00 0.00 C ATOM 204 C ASP A 17 -6.136 -0.298 -2.406 1.00 0.00 C ATOM 205 O ASP A 17 -6.901 -1.239 -2.623 1.00 0.00 O ATOM 206 CB ASP A 17 -3.658 -0.325 -2.749 1.00 0.00 C ATOM 207 CG ASP A 17 -3.421 -1.821 -2.697 1.00 0.00 C ATOM 208 OD1 ASP A 17 -3.899 -2.529 -3.608 1.00 0.00 O ATOM 209 OD2 ASP A 17 -2.758 -2.285 -1.746 1.00 0.00 O ATOM 0 H ASP A 17 -5.086 2.085 -2.958 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.144 -0.559 -4.282 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.858 0.147 -3.320 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.612 0.082 -1.739 1.00 0.00 H new ATOM 214 N CYS A 18 -6.235 0.481 -1.334 1.00 0.00 N ATOM 215 CA CYS A 18 -7.270 0.272 -0.329 1.00 0.00 C ATOM 216 C CYS A 18 -8.216 1.467 -0.265 1.00 0.00 C ATOM 217 O CYS A 18 -9.433 1.305 -0.189 1.00 0.00 O ATOM 218 CB CYS A 18 -6.636 0.036 1.044 1.00 0.00 C ATOM 219 SG CYS A 18 -5.621 1.425 1.643 1.00 0.00 S ATOM 0 H CYS A 18 -5.610 1.263 -1.139 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.845 -0.609 -0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.426 -0.161 1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.016 -0.859 0.997 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.785 1.784 0.714 1.00 0.00 H new ATOM 224 N GLY A 19 -7.647 2.668 -0.298 1.00 0.00 N ATOM 225 CA GLY A 19 -8.454 3.874 -0.244 1.00 0.00 C ATOM 226 C GLY A 19 -8.049 4.791 0.893 1.00 0.00 C ATOM 227 O GLY A 19 -8.837 5.051 1.802 1.00 0.00 O ATOM 0 H GLY A 19 -6.642 2.828 -0.361 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.365 4.410 -1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.503 3.601 -0.131 1.00 0.00 H new ATOM 231 N LYS A 20 -6.816 5.284 0.843 1.00 0.00 N ATOM 232 CA LYS A 20 -6.307 6.178 1.876 1.00 0.00 C ATOM 233 C LYS A 20 -5.559 7.354 1.257 1.00 0.00 C ATOM 234 O LYS A 20 -4.603 7.168 0.505 1.00 0.00 O ATOM 235 CB LYS A 20 -5.382 5.416 2.828 1.00 0.00 C ATOM 236 CG LYS A 20 -5.204 6.093 4.176 1.00 0.00 C ATOM 237 CD LYS A 20 -4.259 5.311 5.073 1.00 0.00 C ATOM 238 CE LYS A 20 -4.129 5.958 6.443 1.00 0.00 C ATOM 239 NZ LYS A 20 -3.079 7.014 6.460 1.00 0.00 N ATOM 0 H LYS A 20 -6.151 5.079 0.098 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.157 6.566 2.437 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.781 4.414 2.984 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.406 5.300 2.357 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.817 7.101 4.029 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.173 6.192 4.665 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.623 4.290 5.185 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.277 5.250 4.604 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.086 6.393 6.732 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.889 5.195 7.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.451 6.866 7.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.523 6.965 5.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.528 7.949 6.533 1.00 0.00 H new ATOM 253 N ALA A 21 -5.999 8.566 1.580 1.00 0.00 N ATOM 254 CA ALA A 21 -5.369 9.772 1.059 1.00 0.00 C ATOM 255 C ALA A 21 -4.327 10.311 2.032 1.00 0.00 C ATOM 256 O ALA A 21 -4.400 10.064 3.236 1.00 0.00 O ATOM 257 CB ALA A 21 -6.421 10.833 0.767 1.00 0.00 C ATOM 0 H ALA A 21 -6.790 8.738 2.201 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.861 9.515 0.130 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.936 11.729 0.378 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.126 10.452 0.028 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.955 11.079 1.685 1.00 0.00 H new ATOM 263 N PHE A 22 -3.356 11.049 1.503 1.00 0.00 N ATOM 264 CA PHE A 22 -2.297 11.622 2.326 1.00 0.00 C ATOM 265 C PHE A 22 -2.019 13.068 1.924 1.00 0.00 C ATOM 266 O PHE A 22 -2.540 13.558 0.921 1.00 0.00 O ATOM 267 CB PHE A 22 -1.018 10.792 2.200 1.00 0.00 C ATOM 268 CG PHE A 22 -1.215 9.337 2.520 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.904 8.510 1.648 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.710 8.798 3.692 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.087 7.171 1.939 1.00 0.00 C ATOM 272 CE2 PHE A 22 -0.889 7.459 3.988 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.579 6.645 3.111 1.00 0.00 C ATOM 0 H PHE A 22 -3.281 11.264 0.509 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.630 11.608 3.364 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.633 10.884 1.184 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.260 11.203 2.867 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.303 8.916 0.730 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.171 9.430 4.382 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.626 6.537 1.251 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.490 7.050 4.904 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.721 5.599 3.341 1.00 0.00 H new ATOM 283 N THR A 23 -1.194 13.747 2.715 1.00 0.00 N ATOM 284 CA THR A 23 -0.847 15.137 2.444 1.00 0.00 C ATOM 285 C THR A 23 0.519 15.243 1.777 1.00 0.00 C ATOM 286 O THR A 23 0.718 16.054 0.873 1.00 0.00 O ATOM 287 CB THR A 23 -0.842 15.976 3.736 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.115 15.884 4.385 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.526 17.433 3.433 1.00 0.00 C ATOM 0 H THR A 23 -0.754 13.357 3.548 1.00 0.00 H new ATOM 0 HA THR A 23 -1.608 15.527 1.769 1.00 0.00 H new ATOM 0 HB THR A 23 -0.069 15.582 4.396 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.103 16.419 5.206 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.528 18.006 4.360 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.456 17.503 2.965 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.279 17.836 2.756 1.00 0.00 H new ATOM 297 N ARG A 24 1.459 14.418 2.229 1.00 0.00 N ATOM 298 CA ARG A 24 2.807 14.420 1.676 1.00 0.00 C ATOM 299 C ARG A 24 3.036 13.194 0.797 1.00 0.00 C ATOM 300 O ARG A 24 2.201 12.290 0.743 1.00 0.00 O ATOM 301 CB ARG A 24 3.843 14.454 2.801 1.00 0.00 C ATOM 302 CG ARG A 24 3.758 15.699 3.669 1.00 0.00 C ATOM 303 CD ARG A 24 4.595 16.834 3.098 1.00 0.00 C ATOM 304 NE ARG A 24 4.112 18.142 3.532 1.00 0.00 N ATOM 305 CZ ARG A 24 3.062 18.753 2.994 1.00 0.00 C ATOM 306 NH1 ARG A 24 2.389 18.178 2.008 1.00 0.00 N ATOM 307 NH2 ARG A 24 2.683 19.943 3.444 1.00 0.00 N ATOM 0 H ARG A 24 1.311 13.740 2.977 1.00 0.00 H new ATOM 0 HA ARG A 24 2.919 15.313 1.061 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.713 13.573 3.430 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.841 14.391 2.367 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.719 16.017 3.750 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.100 15.465 4.677 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.633 16.710 3.407 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.578 16.784 2.009 1.00 0.00 H new ATOM 0 HE ARG A 24 4.608 18.612 4.289 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.677 17.263 1.660 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.583 18.650 1.597 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.198 20.389 4.203 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.877 20.412 3.031 1.00 0.00 H new ATOM 321 N LYS A 25 4.173 13.169 0.109 1.00 0.00 N ATOM 322 CA LYS A 25 4.513 12.054 -0.767 1.00 0.00 C ATOM 323 C LYS A 25 4.939 10.835 0.044 1.00 0.00 C ATOM 324 O LYS A 25 4.391 9.745 -0.121 1.00 0.00 O ATOM 325 CB LYS A 25 5.634 12.458 -1.728 1.00 0.00 C ATOM 326 CG LYS A 25 6.122 11.318 -2.606 1.00 0.00 C ATOM 327 CD LYS A 25 5.339 11.242 -3.906 1.00 0.00 C ATOM 328 CE LYS A 25 4.119 10.344 -3.771 1.00 0.00 C ATOM 329 NZ LYS A 25 3.406 10.177 -5.067 1.00 0.00 N ATOM 0 H LYS A 25 4.875 13.909 0.141 1.00 0.00 H new ATOM 0 HA LYS A 25 3.625 11.793 -1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.281 13.270 -2.364 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.473 12.846 -1.151 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.181 11.454 -2.825 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.027 10.376 -2.067 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.024 12.243 -4.201 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.984 10.864 -4.699 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.427 9.367 -3.398 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.437 10.767 -3.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.877 9.282 -5.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.746 10.969 -5.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.097 10.164 -5.844 1.00 0.00 H new ATOM 343 N SER A 26 5.919 11.026 0.922 1.00 0.00 N ATOM 344 CA SER A 26 6.420 9.941 1.757 1.00 0.00 C ATOM 345 C SER A 26 5.278 9.256 2.501 1.00 0.00 C ATOM 346 O SER A 26 5.189 8.030 2.532 1.00 0.00 O ATOM 347 CB SER A 26 7.449 10.472 2.758 1.00 0.00 C ATOM 348 OG SER A 26 7.835 9.465 3.676 1.00 0.00 O ATOM 0 H SER A 26 6.382 11.922 1.073 1.00 0.00 H new ATOM 0 HA SER A 26 6.899 9.208 1.108 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.326 10.837 2.223 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.030 11.320 3.299 1.00 0.00 H new ATOM 0 HG SER A 26 8.494 9.829 4.303 1.00 0.00 H new ATOM 354 N GLY A 27 4.404 10.060 3.100 1.00 0.00 N ATOM 355 CA GLY A 27 3.278 9.514 3.835 1.00 0.00 C ATOM 356 C GLY A 27 2.641 8.334 3.130 1.00 0.00 C ATOM 357 O GLY A 27 2.283 7.341 3.764 1.00 0.00 O ATOM 0 H GLY A 27 4.456 11.079 3.089 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.611 9.204 4.826 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.530 10.294 3.979 1.00 0.00 H new ATOM 361 N LEU A 28 2.498 8.441 1.813 1.00 0.00 N ATOM 362 CA LEU A 28 1.897 7.374 1.020 1.00 0.00 C ATOM 363 C LEU A 28 2.916 6.277 0.723 1.00 0.00 C ATOM 364 O LEU A 28 2.622 5.089 0.860 1.00 0.00 O ATOM 365 CB LEU A 28 1.341 7.936 -0.289 1.00 0.00 C ATOM 366 CG LEU A 28 1.004 6.910 -1.372 1.00 0.00 C ATOM 367 CD1 LEU A 28 -0.112 5.989 -0.905 1.00 0.00 C ATOM 368 CD2 LEU A 28 0.616 7.608 -2.667 1.00 0.00 C ATOM 0 H LEU A 28 2.790 9.255 1.272 1.00 0.00 H new ATOM 0 HA LEU A 28 1.081 6.941 1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.439 8.505 -0.063 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.067 8.639 -0.697 1.00 0.00 H new ATOM 0 HG LEU A 28 1.891 6.305 -1.561 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.338 5.266 -1.688 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.204 5.462 -0.005 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.003 6.578 -0.687 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.380 6.862 -3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.256 8.238 -2.493 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.446 8.225 -3.011 1.00 0.00 H new ATOM 380 N HIS A 29 4.115 6.684 0.318 1.00 0.00 N ATOM 381 CA HIS A 29 5.178 5.736 0.005 1.00 0.00 C ATOM 382 C HIS A 29 5.343 4.715 1.126 1.00 0.00 C ATOM 383 O HIS A 29 5.390 3.510 0.878 1.00 0.00 O ATOM 384 CB HIS A 29 6.496 6.475 -0.227 1.00 0.00 C ATOM 385 CG HIS A 29 6.604 7.098 -1.585 1.00 0.00 C ATOM 386 ND1 HIS A 29 7.809 7.427 -2.168 1.00 0.00 N ATOM 387 CD2 HIS A 29 5.647 7.450 -2.475 1.00 0.00 C ATOM 388 CE1 HIS A 29 7.588 7.957 -3.358 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.285 7.982 -3.569 1.00 0.00 N ATOM 0 H HIS A 29 4.374 7.663 0.199 1.00 0.00 H new ATOM 0 HA HIS A 29 4.902 5.206 -0.907 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.605 7.252 0.530 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.323 5.778 -0.090 1.00 0.00 H new ATOM 0 HD1 HIS A 29 8.727 7.284 -1.747 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.581 7.334 -2.349 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.345 8.310 -4.042 1.00 0.00 H new ATOM 397 N ILE A 30 5.431 5.205 2.358 1.00 0.00 N ATOM 398 CA ILE A 30 5.591 4.335 3.516 1.00 0.00 C ATOM 399 C ILE A 30 4.364 3.450 3.712 1.00 0.00 C ATOM 400 O ILE A 30 4.484 2.243 3.926 1.00 0.00 O ATOM 401 CB ILE A 30 5.834 5.147 4.801 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.097 5.999 4.660 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.946 4.219 6.002 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.263 7.021 5.763 1.00 0.00 C ATOM 0 H ILE A 30 5.394 6.200 2.580 1.00 0.00 H new ATOM 0 HA ILE A 30 6.462 3.708 3.322 1.00 0.00 H new ATOM 0 HB ILE A 30 4.985 5.812 4.959 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.968 5.344 4.649 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.073 6.514 3.699 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.118 4.809 6.903 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.022 3.651 6.111 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.779 3.531 5.854 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.179 7.588 5.598 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.410 7.700 5.761 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.319 6.512 6.725 1.00 0.00 H new ATOM 416 N HIS A 31 3.185 4.058 3.636 1.00 0.00 N ATOM 417 CA HIS A 31 1.935 3.325 3.803 1.00 0.00 C ATOM 418 C HIS A 31 1.875 2.130 2.856 1.00 0.00 C ATOM 419 O HIS A 31 1.325 1.083 3.198 1.00 0.00 O ATOM 420 CB HIS A 31 0.741 4.247 3.554 1.00 0.00 C ATOM 421 CG HIS A 31 -0.519 3.516 3.207 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.182 2.695 4.094 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.238 3.486 2.060 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.254 2.191 3.508 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.311 2.656 2.273 1.00 0.00 N ATOM 0 H HIS A 31 3.069 5.056 3.460 1.00 0.00 H new ATOM 0 HA HIS A 31 1.893 2.957 4.828 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.567 4.851 4.445 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.986 4.935 2.745 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.891 2.506 5.053 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.010 4.016 1.147 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.963 1.514 3.962 1.00 0.00 H new ATOM 433 N GLN A 32 2.444 2.295 1.666 1.00 0.00 N ATOM 434 CA GLN A 32 2.453 1.230 0.670 1.00 0.00 C ATOM 435 C GLN A 32 3.189 0.002 1.194 1.00 0.00 C ATOM 436 O GLN A 32 2.680 -1.116 1.121 1.00 0.00 O ATOM 437 CB GLN A 32 3.108 1.719 -0.623 1.00 0.00 C ATOM 438 CG GLN A 32 2.147 2.431 -1.561 1.00 0.00 C ATOM 439 CD GLN A 32 1.160 1.483 -2.215 1.00 0.00 C ATOM 440 OE1 GLN A 32 0.615 0.590 -1.566 1.00 0.00 O ATOM 441 NE2 GLN A 32 0.926 1.673 -3.508 1.00 0.00 N ATOM 0 H GLN A 32 2.904 3.155 1.368 1.00 0.00 H new ATOM 0 HA GLN A 32 1.420 0.951 0.463 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.926 2.395 -0.373 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.546 0.867 -1.143 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.600 3.192 -1.005 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.716 2.948 -2.334 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.400 2.426 -4.007 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.272 1.066 -4.003 1.00 0.00 H new ATOM 450 N GLN A 33 4.390 0.217 1.722 1.00 0.00 N ATOM 451 CA GLN A 33 5.196 -0.874 2.258 1.00 0.00 C ATOM 452 C GLN A 33 4.313 -1.934 2.908 1.00 0.00 C ATOM 453 O GLN A 33 4.386 -3.113 2.561 1.00 0.00 O ATOM 454 CB GLN A 33 6.205 -0.339 3.275 1.00 0.00 C ATOM 455 CG GLN A 33 7.428 0.303 2.640 1.00 0.00 C ATOM 456 CD GLN A 33 8.490 -0.711 2.265 1.00 0.00 C ATOM 457 OE1 GLN A 33 9.176 -1.258 3.130 1.00 0.00 O ATOM 458 NE2 GLN A 33 8.633 -0.969 0.970 1.00 0.00 N ATOM 0 H GLN A 33 4.826 1.136 1.790 1.00 0.00 H new ATOM 0 HA GLN A 33 5.736 -1.335 1.430 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.711 0.393 3.913 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.528 -1.157 3.919 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.124 0.852 1.749 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.853 1.030 3.332 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.044 -0.493 0.287 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.332 -1.643 0.658 1.00 0.00 H new ATOM 467 N SER A 34 3.482 -1.507 3.852 1.00 0.00 N ATOM 468 CA SER A 34 2.588 -2.421 4.554 1.00 0.00 C ATOM 469 C SER A 34 1.899 -3.366 3.575 1.00 0.00 C ATOM 470 O SER A 34 1.928 -4.585 3.746 1.00 0.00 O ATOM 471 CB SER A 34 1.540 -1.635 5.346 1.00 0.00 C ATOM 472 OG SER A 34 0.587 -1.042 4.481 1.00 0.00 O ATOM 0 H SER A 34 3.409 -0.534 4.149 1.00 0.00 H new ATOM 0 HA SER A 34 3.185 -3.015 5.245 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.035 -2.300 6.047 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.031 -0.861 5.937 1.00 0.00 H new ATOM 0 HG SER A 34 0.944 -0.199 4.130 1.00 0.00 H new ATOM 478 N HIS A 35 1.278 -2.794 2.547 1.00 0.00 N ATOM 479 CA HIS A 35 0.581 -3.584 1.539 1.00 0.00 C ATOM 480 C HIS A 35 1.477 -4.699 1.008 1.00 0.00 C ATOM 481 O HIS A 35 0.999 -5.773 0.641 1.00 0.00 O ATOM 482 CB HIS A 35 0.123 -2.690 0.387 1.00 0.00 C ATOM 483 CG HIS A 35 -1.097 -1.881 0.705 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.304 -2.446 1.058 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.291 -0.542 0.724 1.00 0.00 C ATOM 486 CE1 HIS A 35 -3.188 -1.490 1.278 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.598 -0.324 1.083 1.00 0.00 N ATOM 0 H HIS A 35 1.244 -1.787 2.391 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.293 -4.036 2.008 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.935 -2.016 0.116 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.080 -3.311 -0.485 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.486 -3.447 1.137 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.554 0.215 0.499 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.218 -1.636 1.568 1.00 0.00 H new