USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 14 CYS SG : rot -157:sc= 1.68 USER MOD Set 1.2: A 17 CYS SG : rot 138:sc= 0.688 USER MOD Set 1.3: A 30 HIS : no HE2:sc= -0.526 K(o=-0.47,f=-2.3) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -2.31! K(o=-0.47!,f=-1.3) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 1.07 K(o=1.1,f=-0.19) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0277 USER MOD Single : A 24 SER OG : rot -88:sc= 0.343 USER MOD Single : A 26 HIS : no HD1:sc= -0.0458 X(o=-0.046,f=-0.0008) USER MOD Single : A 32 LYS NZ :NH3+ 141:sc= -0.174 (180deg=-1.84!) USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 10 7.101 -8.735 1.329 1.00 0.00 N ATOM 118 CA LYS A 10 5.886 -9.393 0.823 1.00 0.00 C ATOM 119 C LYS A 10 5.674 -9.153 -0.678 1.00 0.00 C ATOM 120 O LYS A 10 6.097 -8.142 -1.229 1.00 0.00 O ATOM 121 CB LYS A 10 4.656 -8.941 1.619 1.00 0.00 C ATOM 122 CG LYS A 10 4.635 -9.450 3.053 1.00 0.00 C ATOM 123 CD LYS A 10 4.426 -8.313 4.038 1.00 0.00 C ATOM 124 CE LYS A 10 4.213 -8.819 5.456 1.00 0.00 C ATOM 125 NZ LYS A 10 3.467 -7.832 6.281 1.00 0.00 N ATOM 0 HA LYS A 10 6.023 -10.466 0.960 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.621 -7.852 1.629 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.757 -9.284 1.108 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.839 -10.185 3.169 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.573 -9.958 3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.291 -7.651 4.016 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.564 -7.721 3.731 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.664 -9.761 5.429 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.178 -9.026 5.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.339 -8.209 7.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.003 -6.942 6.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.536 -7.654 5.852 1.00 0.00 H new ATOM 139 N PRO A 11 5.083 -10.130 -1.382 1.00 0.00 N ATOM 140 CA PRO A 11 4.897 -10.068 -2.842 1.00 0.00 C ATOM 141 C PRO A 11 4.009 -8.906 -3.304 1.00 0.00 C ATOM 142 O PRO A 11 3.978 -8.573 -4.494 1.00 0.00 O ATOM 143 CB PRO A 11 4.229 -11.405 -3.180 1.00 0.00 C ATOM 144 CG PRO A 11 3.665 -11.893 -1.891 1.00 0.00 C ATOM 145 CD PRO A 11 4.604 -11.407 -0.828 1.00 0.00 C ATOM 0 HA PRO A 11 5.849 -9.900 -3.345 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.448 -11.277 -3.929 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.949 -12.114 -3.589 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.659 -11.505 -1.732 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.592 -12.981 -1.882 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.098 -11.270 0.128 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.422 -12.107 -0.658 1.00 0.00 H new ATOM 153 N PHE A 12 3.279 -8.301 -2.373 1.00 0.00 N ATOM 154 CA PHE A 12 2.377 -7.206 -2.698 1.00 0.00 C ATOM 155 C PHE A 12 2.689 -5.975 -1.857 1.00 0.00 C ATOM 156 O PHE A 12 2.130 -5.787 -0.782 1.00 0.00 O ATOM 157 CB PHE A 12 0.926 -7.624 -2.460 1.00 0.00 C ATOM 158 CG PHE A 12 0.505 -8.846 -3.225 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.537 -8.863 -4.609 1.00 0.00 C ATOM 160 CD2 PHE A 12 0.077 -9.979 -2.557 1.00 0.00 C ATOM 161 CE1 PHE A 12 0.148 -9.987 -5.311 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.311 -11.108 -3.252 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.275 -11.111 -4.632 1.00 0.00 C ATOM 0 H PHE A 12 3.296 -8.553 -1.385 1.00 0.00 H new ATOM 0 HA PHE A 12 2.518 -6.960 -3.751 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.782 -7.808 -1.395 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.272 -6.796 -2.731 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.870 -7.987 -5.146 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.046 -9.981 -1.477 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.175 -9.986 -6.391 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.642 -11.986 -2.717 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.577 -11.992 -5.179 1.00 0.00 H new ATOM 173 N GLN A 13 3.563 -5.125 -2.353 1.00 0.00 N ATOM 174 CA GLN A 13 3.894 -3.898 -1.649 1.00 0.00 C ATOM 175 C GLN A 13 3.074 -2.740 -2.161 1.00 0.00 C ATOM 176 O GLN A 13 2.651 -2.736 -3.321 1.00 0.00 O ATOM 177 CB GLN A 13 5.357 -3.538 -1.831 1.00 0.00 C ATOM 178 CG GLN A 13 6.303 -4.590 -1.347 1.00 0.00 C ATOM 179 CD GLN A 13 7.246 -5.051 -2.435 1.00 0.00 C ATOM 180 OE1 GLN A 13 8.109 -4.298 -2.890 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.085 -6.286 -2.860 1.00 0.00 N ATOM 0 H GLN A 13 4.056 -5.257 -3.236 1.00 0.00 H new ATOM 0 HA GLN A 13 3.679 -4.077 -0.595 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.547 -3.351 -2.888 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.561 -2.608 -1.301 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.880 -4.200 -0.509 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.736 -5.443 -0.974 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.357 -6.874 -2.454 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.688 -6.655 -3.595 1.00 0.00 H new ATOM 190 N CYS A 14 3.107 -1.657 -1.406 1.00 0.00 N ATOM 191 CA CYS A 14 2.597 -0.400 -1.917 1.00 0.00 C ATOM 192 C CYS A 14 3.604 0.182 -2.896 1.00 0.00 C ATOM 193 O CYS A 14 4.786 0.304 -2.576 1.00 0.00 O ATOM 194 CB CYS A 14 2.319 0.631 -0.824 1.00 0.00 C ATOM 195 SG CYS A 14 1.633 2.166 -1.541 1.00 0.00 S ATOM 0 H CYS A 14 3.474 -1.622 -0.455 1.00 0.00 H new ATOM 0 HA CYS A 14 1.645 -0.618 -2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.618 0.218 -0.098 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.240 0.855 -0.286 1.00 0.00 H new ATOM 0 HG CYS A 14 1.854 3.159 -0.732 1.00 0.00 H new ATOM 200 N PRO A 15 3.156 0.548 -4.098 1.00 0.00 N ATOM 201 CA PRO A 15 4.031 1.125 -5.109 1.00 0.00 C ATOM 202 C PRO A 15 4.370 2.587 -4.823 1.00 0.00 C ATOM 203 O PRO A 15 5.249 3.162 -5.463 1.00 0.00 O ATOM 204 CB PRO A 15 3.212 1.005 -6.393 1.00 0.00 C ATOM 205 CG PRO A 15 1.791 1.019 -5.945 1.00 0.00 C ATOM 206 CD PRO A 15 1.769 0.398 -4.575 1.00 0.00 C ATOM 0 HA PRO A 15 4.995 0.617 -5.152 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.420 1.831 -7.073 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.448 0.085 -6.928 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.404 2.037 -5.916 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.161 0.458 -6.635 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.063 0.905 -3.917 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.471 -0.650 -4.616 1.00 0.00 H new ATOM 214 N ASP A 16 3.683 3.185 -3.857 1.00 0.00 N ATOM 215 CA ASP A 16 3.932 4.582 -3.513 1.00 0.00 C ATOM 216 C ASP A 16 4.712 4.691 -2.215 1.00 0.00 C ATOM 217 O ASP A 16 5.571 5.560 -2.063 1.00 0.00 O ATOM 218 CB ASP A 16 2.616 5.352 -3.380 1.00 0.00 C ATOM 219 CG ASP A 16 2.831 6.834 -3.130 1.00 0.00 C ATOM 220 OD1 ASP A 16 2.967 7.591 -4.116 1.00 0.00 O ATOM 221 OD2 ASP A 16 2.850 7.253 -1.953 1.00 0.00 O ATOM 0 H ASP A 16 2.957 2.732 -3.303 1.00 0.00 H new ATOM 0 HA ASP A 16 4.522 5.018 -4.319 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.029 5.222 -4.289 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.033 4.930 -2.561 1.00 0.00 H new ATOM 226 N CYS A 17 4.368 3.842 -1.260 1.00 0.00 N ATOM 227 CA CYS A 17 4.969 3.913 0.062 1.00 0.00 C ATOM 228 C CYS A 17 6.135 2.947 0.219 1.00 0.00 C ATOM 229 O CYS A 17 6.987 3.151 1.085 1.00 0.00 O ATOM 230 CB CYS A 17 3.925 3.637 1.139 1.00 0.00 C ATOM 231 SG CYS A 17 2.481 4.738 1.068 1.00 0.00 S ATOM 0 H CYS A 17 3.679 3.099 -1.375 1.00 0.00 H new ATOM 0 HA CYS A 17 5.358 4.925 0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.587 2.605 1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.394 3.733 2.118 1.00 0.00 H new ATOM 0 HG CYS A 17 1.399 4.048 1.275 1.00 0.00 H new ATOM 236 N ASP A 18 6.043 1.814 -0.473 1.00 0.00 N ATOM 237 CA ASP A 18 6.977 0.698 -0.300 1.00 0.00 C ATOM 238 C ASP A 18 6.615 -0.074 0.956 1.00 0.00 C ATOM 239 O ASP A 18 7.460 -0.722 1.578 1.00 0.00 O ATOM 240 CB ASP A 18 8.441 1.157 -0.262 1.00 0.00 C ATOM 241 CG ASP A 18 9.186 0.782 -1.523 1.00 0.00 C ATOM 242 OD1 ASP A 18 9.013 -0.352 -2.009 1.00 0.00 O ATOM 243 OD2 ASP A 18 9.938 1.630 -2.054 1.00 0.00 O ATOM 0 H ASP A 18 5.319 1.641 -1.171 1.00 0.00 H new ATOM 0 HA ASP A 18 6.885 0.045 -1.168 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.478 2.238 -0.127 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.938 0.711 0.599 1.00 0.00 H new ATOM 248 N ARG A 19 5.319 -0.068 1.260 1.00 0.00 N ATOM 249 CA ARG A 19 4.780 -0.848 2.362 1.00 0.00 C ATOM 250 C ARG A 19 4.784 -2.322 1.986 1.00 0.00 C ATOM 251 O ARG A 19 5.427 -2.709 1.017 1.00 0.00 O ATOM 252 CB ARG A 19 3.362 -0.391 2.693 1.00 0.00 C ATOM 253 CG ARG A 19 3.290 0.518 3.905 1.00 0.00 C ATOM 254 CD ARG A 19 2.249 1.608 3.721 1.00 0.00 C ATOM 255 NE ARG A 19 0.902 1.139 4.040 1.00 0.00 N ATOM 256 CZ ARG A 19 0.432 1.025 5.287 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.180 1.400 6.319 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.794 0.563 5.500 1.00 0.00 N ATOM 0 H ARG A 19 4.621 0.475 0.751 1.00 0.00 H new ATOM 0 HA ARG A 19 5.402 -0.699 3.245 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.946 0.131 1.831 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.737 -1.267 2.867 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.049 -0.071 4.790 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.266 0.971 4.080 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.497 2.457 4.357 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.275 1.963 2.691 1.00 0.00 H new ATOM 0 HE ARG A 19 0.286 0.884 3.268 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.115 1.776 6.161 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.819 1.312 7.269 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.382 0.293 4.711 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.148 0.478 6.453 1.00 0.00 H new ATOM 272 N SER A 20 4.127 -3.161 2.760 1.00 0.00 N ATOM 273 CA SER A 20 4.193 -4.581 2.489 1.00 0.00 C ATOM 274 C SER A 20 2.936 -5.320 2.915 1.00 0.00 C ATOM 275 O SER A 20 2.511 -5.244 4.071 1.00 0.00 O ATOM 276 CB SER A 20 5.409 -5.160 3.192 1.00 0.00 C ATOM 277 OG SER A 20 5.745 -4.405 4.346 1.00 0.00 O ATOM 0 H SER A 20 3.555 -2.894 3.561 1.00 0.00 H new ATOM 0 HA SER A 20 4.277 -4.713 1.410 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.210 -6.193 3.476 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.256 -5.176 2.506 1.00 0.00 H new ATOM 0 HG SER A 20 6.530 -4.801 4.779 1.00 0.00 H new ATOM 283 N PHE A 21 2.339 -6.019 1.961 1.00 0.00 N ATOM 284 CA PHE A 21 1.124 -6.780 2.205 1.00 0.00 C ATOM 285 C PHE A 21 1.234 -8.166 1.575 1.00 0.00 C ATOM 286 O PHE A 21 1.667 -8.306 0.433 1.00 0.00 O ATOM 287 CB PHE A 21 -0.092 -6.039 1.631 1.00 0.00 C ATOM 288 CG PHE A 21 -0.060 -4.549 1.858 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.674 -3.716 1.025 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.757 -3.981 2.911 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.711 -2.354 1.239 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.723 -2.618 3.129 1.00 0.00 C ATOM 293 CZ PHE A 21 0.011 -1.805 2.291 1.00 0.00 C ATOM 0 H PHE A 21 2.681 -6.074 1.002 1.00 0.00 H new ATOM 0 HA PHE A 21 0.994 -6.890 3.282 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.151 -6.233 0.560 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.998 -6.446 2.079 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.224 -4.140 0.198 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.335 -4.612 3.570 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.288 -1.719 0.583 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.271 -2.189 3.955 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.037 -0.739 2.459 1.00 0.00 H new ATOM 303 N SER A 22 0.878 -9.192 2.334 1.00 0.00 N ATOM 304 CA SER A 22 0.936 -10.562 1.851 1.00 0.00 C ATOM 305 C SER A 22 -0.275 -10.867 0.971 1.00 0.00 C ATOM 306 O SER A 22 -0.219 -11.719 0.082 1.00 0.00 O ATOM 307 CB SER A 22 0.989 -11.526 3.036 1.00 0.00 C ATOM 308 OG SER A 22 1.535 -10.895 4.186 1.00 0.00 O ATOM 0 H SER A 22 0.544 -9.099 3.293 1.00 0.00 H new ATOM 0 HA SER A 22 1.837 -10.689 1.251 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.014 -11.889 3.259 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.592 -12.396 2.774 1.00 0.00 H new ATOM 0 HG SER A 22 1.556 -11.533 4.930 1.00 0.00 H new ATOM 314 N ARG A 23 -1.351 -10.127 1.198 1.00 0.00 N ATOM 315 CA ARG A 23 -2.562 -10.250 0.400 1.00 0.00 C ATOM 316 C ARG A 23 -2.806 -8.971 -0.360 1.00 0.00 C ATOM 317 O ARG A 23 -2.708 -7.871 0.189 1.00 0.00 O ATOM 318 CB ARG A 23 -3.772 -10.580 1.282 1.00 0.00 C ATOM 319 CG ARG A 23 -3.618 -11.865 2.077 1.00 0.00 C ATOM 320 CD ARG A 23 -4.961 -12.502 2.417 1.00 0.00 C ATOM 321 NE ARG A 23 -6.093 -11.578 2.279 1.00 0.00 N ATOM 322 CZ ARG A 23 -7.237 -11.883 1.663 1.00 0.00 C ATOM 323 NH1 ARG A 23 -7.418 -13.095 1.146 1.00 0.00 N ATOM 324 NH2 ARG A 23 -8.206 -10.979 1.583 1.00 0.00 N ATOM 0 H ARG A 23 -1.409 -9.427 1.938 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.426 -11.069 -0.307 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.942 -9.754 1.973 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.659 -10.657 0.653 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.017 -12.573 1.506 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.074 -11.656 2.998 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.122 -13.362 1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.929 -12.876 3.440 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.000 -10.644 2.679 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.681 -13.796 1.219 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.294 -13.323 0.676 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.075 -10.054 1.992 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.081 -11.210 1.113 1.00 0.00 H new ATOM 338 N SER A 24 -3.093 -9.136 -1.632 1.00 0.00 N ATOM 339 CA SER A 24 -3.323 -8.029 -2.527 1.00 0.00 C ATOM 340 C SER A 24 -4.561 -7.236 -2.105 1.00 0.00 C ATOM 341 O SER A 24 -4.670 -6.037 -2.381 1.00 0.00 O ATOM 342 CB SER A 24 -3.470 -8.578 -3.937 1.00 0.00 C ATOM 343 OG SER A 24 -3.570 -9.995 -3.921 1.00 0.00 O ATOM 0 H SER A 24 -3.174 -10.051 -2.076 1.00 0.00 H new ATOM 0 HA SER A 24 -2.480 -7.339 -2.492 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.357 -8.152 -4.407 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.614 -8.277 -4.540 1.00 0.00 H new ATOM 0 HG SER A 24 -2.672 -10.387 -3.952 1.00 0.00 H new ATOM 349 N ASP A 25 -5.426 -7.887 -1.334 1.00 0.00 N ATOM 350 CA ASP A 25 -6.586 -7.228 -0.740 1.00 0.00 C ATOM 351 C ASP A 25 -6.125 -6.171 0.251 1.00 0.00 C ATOM 352 O ASP A 25 -6.549 -5.017 0.190 1.00 0.00 O ATOM 353 CB ASP A 25 -7.473 -8.256 -0.032 1.00 0.00 C ATOM 354 CG ASP A 25 -8.418 -7.640 0.986 1.00 0.00 C ATOM 355 OD1 ASP A 25 -9.261 -6.802 0.600 1.00 0.00 O ATOM 356 OD2 ASP A 25 -8.333 -8.017 2.174 1.00 0.00 O ATOM 0 H ASP A 25 -5.345 -8.877 -1.104 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.165 -6.750 -1.530 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.056 -8.796 -0.778 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.839 -8.988 0.468 1.00 0.00 H new ATOM 361 N HIS A 26 -5.188 -6.562 1.110 1.00 0.00 N ATOM 362 CA HIS A 26 -4.605 -5.646 2.085 1.00 0.00 C ATOM 363 C HIS A 26 -3.950 -4.458 1.396 1.00 0.00 C ATOM 364 O HIS A 26 -4.042 -3.329 1.880 1.00 0.00 O ATOM 365 CB HIS A 26 -3.581 -6.359 2.966 1.00 0.00 C ATOM 366 CG HIS A 26 -4.055 -6.530 4.370 1.00 0.00 C ATOM 367 ND1 HIS A 26 -3.395 -6.021 5.466 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.157 -7.141 4.847 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.073 -6.316 6.558 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.151 -6.996 6.212 1.00 0.00 N ATOM 0 H HIS A 26 -4.815 -7.511 1.150 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.417 -5.283 2.715 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.358 -7.337 2.540 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.650 -5.792 2.967 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.908 -7.652 4.262 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.794 -6.047 7.566 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.860 -7.354 6.852 1.00 0.00 H new ATOM 379 N LEU A 27 -3.351 -4.709 0.234 1.00 0.00 N ATOM 380 CA LEU A 27 -2.776 -3.644 -0.579 1.00 0.00 C ATOM 381 C LEU A 27 -3.840 -2.595 -0.874 1.00 0.00 C ATOM 382 O LEU A 27 -3.712 -1.434 -0.483 1.00 0.00 O ATOM 383 CB LEU A 27 -2.243 -4.196 -1.905 1.00 0.00 C ATOM 384 CG LEU A 27 -1.336 -3.252 -2.710 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.757 -2.149 -1.840 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.228 -4.017 -3.402 1.00 0.00 C ATOM 0 H LEU A 27 -3.252 -5.643 -0.165 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.951 -3.199 -0.023 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.689 -5.112 -1.698 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.093 -4.472 -2.529 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.959 -2.783 -3.472 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.122 -1.503 -2.446 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.568 -1.561 -1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.165 -2.591 -1.038 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.397 -3.323 -3.964 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.379 -4.531 -2.657 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.662 -4.748 -4.084 1.00 0.00 H new ATOM 398 N ALA A 28 -4.891 -3.030 -1.561 1.00 0.00 N ATOM 399 CA ALA A 28 -5.993 -2.157 -1.935 1.00 0.00 C ATOM 400 C ALA A 28 -6.601 -1.470 -0.717 1.00 0.00 C ATOM 401 O ALA A 28 -6.909 -0.285 -0.770 1.00 0.00 O ATOM 402 CB ALA A 28 -7.055 -2.942 -2.688 1.00 0.00 C ATOM 0 H ALA A 28 -5.001 -3.995 -1.872 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.597 -1.380 -2.589 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.874 -2.276 -2.962 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.619 -3.371 -3.590 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.435 -3.742 -2.053 1.00 0.00 H new ATOM 408 N LEU A 29 -6.750 -2.216 0.382 1.00 0.00 N ATOM 409 CA LEU A 29 -7.303 -1.674 1.626 1.00 0.00 C ATOM 410 C LEU A 29 -6.560 -0.411 2.055 1.00 0.00 C ATOM 411 O LEU A 29 -7.175 0.604 2.389 1.00 0.00 O ATOM 412 CB LEU A 29 -7.227 -2.707 2.750 1.00 0.00 C ATOM 413 CG LEU A 29 -8.157 -3.910 2.602 1.00 0.00 C ATOM 414 CD1 LEU A 29 -7.876 -4.930 3.691 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.611 -3.470 2.650 1.00 0.00 C ATOM 0 H LEU A 29 -6.494 -3.202 0.435 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.347 -1.424 1.435 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.201 -3.069 2.818 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.453 -2.209 3.693 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.971 -4.374 1.633 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.546 -5.782 3.573 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.842 -5.268 3.615 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.038 -4.474 4.668 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.258 -4.340 2.543 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.812 -2.983 3.604 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.806 -2.770 1.837 1.00 0.00 H new ATOM 427 N HIS A 30 -5.239 -0.467 1.995 1.00 0.00 N ATOM 428 CA HIS A 30 -4.417 0.689 2.323 1.00 0.00 C ATOM 429 C HIS A 30 -4.473 1.705 1.186 1.00 0.00 C ATOM 430 O HIS A 30 -4.406 2.913 1.405 1.00 0.00 O ATOM 431 CB HIS A 30 -2.960 0.259 2.583 1.00 0.00 C ATOM 432 CG HIS A 30 -1.941 1.326 2.298 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.791 2.458 3.062 1.00 0.00 N ATOM 434 CD2 HIS A 30 -1.034 1.430 1.288 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.828 3.203 2.506 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.330 2.626 1.426 1.00 0.00 N ATOM 0 H HIS A 30 -4.713 -1.298 1.723 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.807 1.150 3.231 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.865 -0.049 3.624 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.736 -0.614 1.970 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.319 2.689 3.903 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.884 0.702 0.504 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.499 4.157 2.892 1.00 0.00 H new ATOM 444 N ARG A 31 -4.496 1.196 -0.034 1.00 0.00 N ATOM 445 CA ARG A 31 -4.406 2.041 -1.211 1.00 0.00 C ATOM 446 C ARG A 31 -5.704 2.795 -1.478 1.00 0.00 C ATOM 447 O ARG A 31 -5.765 3.622 -2.386 1.00 0.00 O ATOM 448 CB ARG A 31 -4.040 1.211 -2.431 1.00 0.00 C ATOM 449 CG ARG A 31 -2.575 0.814 -2.474 1.00 0.00 C ATOM 450 CD ARG A 31 -2.077 0.678 -3.901 1.00 0.00 C ATOM 451 NE ARG A 31 -1.939 1.980 -4.547 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.843 2.520 -5.370 1.00 0.00 C ATOM 453 NH1 ARG A 31 -3.912 1.828 -5.739 1.00 0.00 N ATOM 454 NH2 ARG A 31 -2.666 3.753 -5.835 1.00 0.00 N ATOM 0 H ARG A 31 -4.576 0.199 -0.235 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.625 2.776 -1.017 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.653 0.310 -2.445 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.282 1.776 -3.331 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.979 1.561 -1.949 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.437 -0.131 -1.948 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.115 0.166 -3.904 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.770 0.059 -4.472 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.092 2.516 -4.357 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.048 0.878 -5.394 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.598 2.246 -6.367 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.840 4.287 -5.564 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.356 4.165 -6.463 1.00 0.00 H new ATOM 468 N LYS A 32 -6.734 2.530 -0.685 1.00 0.00 N ATOM 469 CA LYS A 32 -8.003 3.229 -0.833 1.00 0.00 C ATOM 470 C LYS A 32 -7.811 4.712 -0.544 1.00 0.00 C ATOM 471 O LYS A 32 -8.410 5.570 -1.194 1.00 0.00 O ATOM 472 CB LYS A 32 -9.060 2.639 0.103 1.00 0.00 C ATOM 473 CG LYS A 32 -10.000 1.657 -0.579 1.00 0.00 C ATOM 474 CD LYS A 32 -9.790 0.243 -0.070 1.00 0.00 C ATOM 475 CE LYS A 32 -10.349 -0.790 -1.034 1.00 0.00 C ATOM 476 NZ LYS A 32 -11.015 -1.910 -0.320 1.00 0.00 N ATOM 0 H LYS A 32 -6.716 1.839 0.065 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.351 3.106 -1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.560 2.135 0.930 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.646 3.451 0.533 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.033 1.958 -0.404 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.838 1.685 -1.657 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.725 0.064 0.078 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.270 0.131 0.902 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.062 -0.312 -1.705 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.543 -1.183 -1.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.871 -2.193 -0.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.364 -2.719 -0.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.277 -1.604 0.639 1.00 0.00 H new ATOM 490 N ARG A 33 -6.907 5.008 0.381 1.00 0.00 N ATOM 491 CA ARG A 33 -6.581 6.382 0.727 1.00 0.00 C ATOM 492 C ARG A 33 -5.649 7.005 -0.312 1.00 0.00 C ATOM 493 O ARG A 33 -5.391 8.204 -0.279 1.00 0.00 O ATOM 494 CB ARG A 33 -5.950 6.442 2.123 1.00 0.00 C ATOM 495 CG ARG A 33 -4.475 6.074 2.155 1.00 0.00 C ATOM 496 CD ARG A 33 -3.709 6.962 3.118 1.00 0.00 C ATOM 497 NE ARG A 33 -3.503 8.302 2.573 1.00 0.00 N ATOM 498 CZ ARG A 33 -3.969 9.416 3.132 1.00 0.00 C ATOM 499 NH1 ARG A 33 -4.620 9.362 4.288 1.00 0.00 N ATOM 500 NH2 ARG A 33 -3.772 10.588 2.540 1.00 0.00 N ATOM 0 H ARG A 33 -6.384 4.308 0.907 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.505 6.960 0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.071 7.449 2.521 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.495 5.770 2.786 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.364 5.031 2.451 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.052 6.168 1.155 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.254 7.032 4.059 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.744 6.508 3.342 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.968 8.389 1.709 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.764 8.464 4.751 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.976 10.218 4.713 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.264 10.634 1.657 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.129 11.442 2.968 1.00 0.00 H new ATOM 514 N HIS A 34 -5.220 6.208 -1.289 1.00 0.00 N ATOM 515 CA HIS A 34 -4.389 6.719 -2.376 1.00 0.00 C ATOM 516 C HIS A 34 -5.265 7.233 -3.510 1.00 0.00 C ATOM 517 O HIS A 34 -4.805 7.420 -4.637 1.00 0.00 O ATOM 518 CB HIS A 34 -3.438 5.638 -2.891 1.00 0.00 C ATOM 519 CG HIS A 34 -2.192 5.495 -2.075 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.277 6.503 -1.882 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.726 4.427 -1.380 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.306 6.030 -1.092 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.533 4.774 -0.757 1.00 0.00 N ATOM 0 H HIS A 34 -5.433 5.212 -1.350 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.790 7.543 -1.989 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.963 4.683 -2.907 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.163 5.869 -3.920 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.206 3.461 -1.320 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.552 6.602 -0.770 1.00 0.00 H new ATOM 0 HE2 HIS A 34 0.047 4.181 -0.164 1.00 0.00 H new