USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 355 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 20 LYS NZ :NH3+ 145:sc= 0.265 (180deg=-0.379) USER MOD Set 1.2: A 52 TYR OH : rot 30:sc= 0.21 USER MOD Single : A 16 THR OG1 : rot -92:sc= 0.384 USER MOD Single : A 18 HIS : no HD1:sc= -0.129 X(o=-0.13,f=-0.44) USER MOD Single : A 24 LYS NZ :NH3+ 155:sc= -0.11 (180deg=-0.876) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 30 HIS : no HD1:sc=-0.00205 X(o=-0.002,f=-0.21) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.747 K(o=-0.75,f=-3!) USER MOD Single : A 39 SER OG : rot 92:sc= 0.46 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 148:sc= 0.474 (180deg=0.113) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0676 USER MOD Single : A 49 CYS SG : rot 63:sc= 0.298 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -1:sc= -0.11 USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 15 0.353 1.846 1.572 1.00 0.00 N ATOM 187 CA TRP A 15 0.107 0.865 0.521 1.00 0.00 C ATOM 188 C TRP A 15 0.011 1.542 -0.843 1.00 0.00 C ATOM 189 O TRP A 15 -0.336 2.719 -0.941 1.00 0.00 O ATOM 190 CB TRP A 15 -1.177 0.088 0.810 1.00 0.00 C ATOM 191 CG TRP A 15 -0.986 -1.032 1.787 1.00 0.00 C ATOM 192 CD1 TRP A 15 -0.661 -0.920 3.109 1.00 0.00 C ATOM 193 CD2 TRP A 15 -1.107 -2.433 1.519 1.00 0.00 C ATOM 194 NE1 TRP A 15 -0.572 -2.167 3.679 1.00 0.00 N ATOM 195 CE2 TRP A 15 -0.842 -3.112 2.725 1.00 0.00 C ATOM 196 CE3 TRP A 15 -1.414 -3.180 0.379 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -0.875 -4.501 2.819 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -1.446 -4.558 0.474 1.00 0.00 C ATOM 199 CH2 TRP A 15 -1.178 -5.207 1.687 1.00 0.00 C ATOM 0 HA TRP A 15 0.947 0.170 0.503 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.929 0.775 1.198 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.566 -0.317 -0.124 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.498 0.012 3.630 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.342 -2.358 4.654 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -1.623 -2.689 -0.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.669 -5.003 3.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -1.682 -5.145 -0.401 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -1.211 -6.286 1.729 1.00 0.00 H new ATOM 210 N THR A 16 0.320 0.789 -1.895 1.00 0.00 N ATOM 211 CA THR A 16 0.269 1.316 -3.253 1.00 0.00 C ATOM 212 C THR A 16 -0.743 0.555 -4.100 1.00 0.00 C ATOM 213 O THR A 16 -1.148 -0.555 -3.753 1.00 0.00 O ATOM 214 CB THR A 16 1.649 1.246 -3.935 1.00 0.00 C ATOM 215 OG1 THR A 16 2.073 -0.117 -4.042 1.00 0.00 O ATOM 216 CG2 THR A 16 2.681 2.043 -3.151 1.00 0.00 C ATOM 0 H THR A 16 0.608 -0.187 -1.832 1.00 0.00 H new ATOM 0 HA THR A 16 -0.037 2.359 -3.176 1.00 0.00 H new ATOM 0 HB THR A 16 1.560 1.678 -4.932 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.615 -0.353 -3.260 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.647 1.979 -3.651 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.370 3.086 -3.095 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.767 1.636 -2.144 1.00 0.00 H new ATOM 224 N ASP A 17 -1.148 1.156 -5.213 1.00 0.00 N ATOM 225 CA ASP A 17 -2.113 0.534 -6.112 1.00 0.00 C ATOM 226 C ASP A 17 -1.720 -0.909 -6.415 1.00 0.00 C ATOM 227 O ASP A 17 -2.493 -1.837 -6.177 1.00 0.00 O ATOM 228 CB ASP A 17 -2.219 1.331 -7.413 1.00 0.00 C ATOM 229 CG ASP A 17 -3.272 0.773 -8.350 1.00 0.00 C ATOM 230 OD1 ASP A 17 -4.268 0.205 -7.853 1.00 0.00 O ATOM 231 OD2 ASP A 17 -3.100 0.904 -9.579 1.00 0.00 O ATOM 0 H ASP A 17 -0.823 2.074 -5.515 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.084 0.532 -5.618 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.457 2.369 -7.181 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.252 1.330 -7.916 1.00 0.00 H new ATOM 236 N HIS A 18 -0.514 -1.089 -6.944 1.00 0.00 N ATOM 237 CA HIS A 18 -0.018 -2.419 -7.282 1.00 0.00 C ATOM 238 C HIS A 18 -0.219 -3.385 -6.118 1.00 0.00 C ATOM 239 O HIS A 18 -0.656 -4.519 -6.309 1.00 0.00 O ATOM 240 CB HIS A 18 1.463 -2.355 -7.656 1.00 0.00 C ATOM 241 CG HIS A 18 1.773 -1.326 -8.699 1.00 0.00 C ATOM 242 ND1 HIS A 18 2.253 -0.069 -8.397 1.00 0.00 N ATOM 243 CD2 HIS A 18 1.670 -1.373 -10.048 1.00 0.00 C ATOM 244 CE1 HIS A 18 2.430 0.613 -9.515 1.00 0.00 C ATOM 245 NE2 HIS A 18 2.085 -0.157 -10.531 1.00 0.00 N ATOM 0 H HIS A 18 0.138 -0.331 -7.148 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.585 -2.785 -8.138 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.046 -2.140 -6.761 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.781 -3.333 -8.017 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.325 -2.211 -10.635 1.00 0.00 H new ATOM 0 HE1 HIS A 18 2.795 1.627 -9.586 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.121 0.109 -11.515 1.00 0.00 H new ATOM 253 N GLU A 19 0.104 -2.927 -4.912 1.00 0.00 N ATOM 254 CA GLU A 19 -0.040 -3.752 -3.719 1.00 0.00 C ATOM 255 C GLU A 19 -1.493 -4.174 -3.521 1.00 0.00 C ATOM 256 O GLU A 19 -1.775 -5.297 -3.102 1.00 0.00 O ATOM 257 CB GLU A 19 0.454 -2.994 -2.485 1.00 0.00 C ATOM 258 CG GLU A 19 1.955 -3.093 -2.271 1.00 0.00 C ATOM 259 CD GLU A 19 2.471 -2.073 -1.275 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.947 -2.031 -0.142 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.400 -1.316 -1.628 1.00 0.00 O ATOM 0 H GLU A 19 0.467 -1.990 -4.736 1.00 0.00 H new ATOM 0 HA GLU A 19 0.566 -4.648 -3.853 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.177 -1.944 -2.579 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.057 -3.380 -1.603 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.203 -4.095 -1.921 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.464 -2.954 -3.225 1.00 0.00 H new ATOM 268 N LYS A 20 -2.414 -3.265 -3.825 1.00 0.00 N ATOM 269 CA LYS A 20 -3.838 -3.541 -3.682 1.00 0.00 C ATOM 270 C LYS A 20 -4.267 -4.678 -4.603 1.00 0.00 C ATOM 271 O LYS A 20 -4.777 -5.700 -4.145 1.00 0.00 O ATOM 272 CB LYS A 20 -4.655 -2.284 -3.992 1.00 0.00 C ATOM 273 CG LYS A 20 -4.468 -1.171 -2.976 1.00 0.00 C ATOM 274 CD LYS A 20 -5.349 0.026 -3.291 1.00 0.00 C ATOM 275 CE LYS A 20 -6.779 -0.196 -2.825 1.00 0.00 C ATOM 276 NZ LYS A 20 -6.920 -0.004 -1.355 1.00 0.00 N ATOM 0 H LYS A 20 -2.199 -2.330 -4.172 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.023 -3.843 -2.651 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.377 -1.914 -4.979 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.711 -2.549 -4.037 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.703 -1.544 -1.979 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.423 -0.861 -2.963 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.942 0.915 -2.809 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.340 0.213 -4.365 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.442 0.494 -3.347 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.095 -1.205 -3.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.848 0.418 -1.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.843 -0.924 -0.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.168 0.628 -1.014 1.00 0.00 H new ATOM 290 N GLU A 21 -4.055 -4.494 -5.902 1.00 0.00 N ATOM 291 CA GLU A 21 -4.420 -5.507 -6.886 1.00 0.00 C ATOM 292 C GLU A 21 -3.781 -6.850 -6.547 1.00 0.00 C ATOM 293 O GLU A 21 -4.406 -7.901 -6.693 1.00 0.00 O ATOM 294 CB GLU A 21 -3.992 -5.066 -8.287 1.00 0.00 C ATOM 295 CG GLU A 21 -2.510 -4.754 -8.401 1.00 0.00 C ATOM 296 CD GLU A 21 -2.094 -4.405 -9.817 1.00 0.00 C ATOM 297 OE1 GLU A 21 -2.106 -5.309 -10.678 1.00 0.00 O ATOM 298 OE2 GLU A 21 -1.757 -3.228 -10.064 1.00 0.00 O ATOM 0 H GLU A 21 -3.633 -3.654 -6.298 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.504 -5.624 -6.864 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.245 -5.852 -8.999 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.564 -4.182 -8.571 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.266 -3.923 -7.739 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.934 -5.614 -8.059 1.00 0.00 H new ATOM 305 N ILE A 22 -2.533 -6.807 -6.093 1.00 0.00 N ATOM 306 CA ILE A 22 -1.809 -8.021 -5.733 1.00 0.00 C ATOM 307 C ILE A 22 -2.491 -8.744 -4.577 1.00 0.00 C ATOM 308 O ILE A 22 -2.867 -9.910 -4.696 1.00 0.00 O ATOM 309 CB ILE A 22 -0.352 -7.711 -5.342 1.00 0.00 C ATOM 310 CG1 ILE A 22 0.449 -7.281 -6.573 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.289 -8.924 -4.684 1.00 0.00 C ATOM 312 CD1 ILE A 22 1.721 -6.534 -6.236 1.00 0.00 C ATOM 0 H ILE A 22 -2.002 -5.945 -5.966 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.812 -8.664 -6.613 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.350 -6.890 -4.626 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.701 -8.165 -7.159 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.178 -6.649 -7.202 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.318 -8.690 -4.413 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.271 -9.190 -3.787 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.279 -9.763 -5.380 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.237 -6.261 -7.156 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.476 -5.632 -5.676 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.368 -7.171 -5.633 1.00 0.00 H new ATOM 324 N PHE A 23 -2.649 -8.045 -3.458 1.00 0.00 N ATOM 325 CA PHE A 23 -3.286 -8.619 -2.280 1.00 0.00 C ATOM 326 C PHE A 23 -4.542 -9.396 -2.666 1.00 0.00 C ATOM 327 O PHE A 23 -4.710 -10.556 -2.287 1.00 0.00 O ATOM 328 CB PHE A 23 -3.642 -7.519 -1.278 1.00 0.00 C ATOM 329 CG PHE A 23 -4.231 -8.042 0.001 1.00 0.00 C ATOM 330 CD1 PHE A 23 -3.413 -8.500 1.020 1.00 0.00 C ATOM 331 CD2 PHE A 23 -5.604 -8.073 0.184 1.00 0.00 C ATOM 332 CE1 PHE A 23 -3.952 -8.981 2.199 1.00 0.00 C ATOM 333 CE2 PHE A 23 -6.149 -8.552 1.361 1.00 0.00 C ATOM 334 CZ PHE A 23 -5.322 -9.007 2.368 1.00 0.00 C ATOM 0 H PHE A 23 -2.344 -7.079 -3.343 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.580 -9.308 -1.816 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.745 -6.944 -1.047 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.350 -6.832 -1.741 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.341 -8.481 0.892 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -6.256 -7.719 -0.601 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.303 -9.336 2.986 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.221 -8.570 1.492 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.746 -9.383 3.287 1.00 0.00 H new ATOM 344 N LYS A 24 -5.422 -8.750 -3.422 1.00 0.00 N ATOM 345 CA LYS A 24 -6.662 -9.377 -3.861 1.00 0.00 C ATOM 346 C LYS A 24 -6.380 -10.521 -4.831 1.00 0.00 C ATOM 347 O LYS A 24 -6.813 -11.653 -4.614 1.00 0.00 O ATOM 348 CB LYS A 24 -7.573 -8.344 -4.527 1.00 0.00 C ATOM 349 CG LYS A 24 -8.965 -8.868 -4.835 1.00 0.00 C ATOM 350 CD LYS A 24 -9.030 -9.500 -6.215 1.00 0.00 C ATOM 351 CE LYS A 24 -9.362 -8.470 -7.285 1.00 0.00 C ATOM 352 NZ LYS A 24 -8.136 -7.844 -7.851 1.00 0.00 N ATOM 0 H LYS A 24 -5.299 -7.790 -3.744 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.164 -9.783 -2.983 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.657 -7.474 -3.876 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.108 -8.006 -5.453 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.253 -9.603 -4.083 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.684 -8.051 -4.774 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.075 -9.971 -6.446 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.783 -10.288 -6.220 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.929 -8.947 -8.085 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.001 -7.697 -6.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.335 -7.496 -8.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.842 -7.049 -7.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.373 -8.549 -7.891 1.00 0.00 H new ATOM 366 N ASP A 25 -5.651 -10.217 -5.900 1.00 0.00 N ATOM 367 CA ASP A 25 -5.309 -11.220 -6.901 1.00 0.00 C ATOM 368 C ASP A 25 -5.036 -12.571 -6.247 1.00 0.00 C ATOM 369 O ASP A 25 -5.750 -13.545 -6.485 1.00 0.00 O ATOM 370 CB ASP A 25 -4.087 -10.773 -7.705 1.00 0.00 C ATOM 371 CG ASP A 25 -4.458 -9.875 -8.869 1.00 0.00 C ATOM 372 OD1 ASP A 25 -5.584 -10.014 -9.391 1.00 0.00 O ATOM 373 OD2 ASP A 25 -3.621 -9.032 -9.258 1.00 0.00 O ATOM 0 H ASP A 25 -5.286 -9.285 -6.095 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.159 -11.328 -7.575 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.396 -10.245 -7.048 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.561 -11.651 -8.080 1.00 0.00 H new ATOM 378 N LYS A 26 -3.997 -12.622 -5.421 1.00 0.00 N ATOM 379 CA LYS A 26 -3.628 -13.852 -4.730 1.00 0.00 C ATOM 380 C LYS A 26 -4.748 -14.313 -3.803 1.00 0.00 C ATOM 381 O LYS A 26 -5.163 -15.472 -3.843 1.00 0.00 O ATOM 382 CB LYS A 26 -2.341 -13.646 -3.929 1.00 0.00 C ATOM 383 CG LYS A 26 -1.076 -13.816 -4.753 1.00 0.00 C ATOM 384 CD LYS A 26 -0.750 -12.559 -5.540 1.00 0.00 C ATOM 385 CE LYS A 26 0.136 -12.865 -6.738 1.00 0.00 C ATOM 386 NZ LYS A 26 0.177 -11.729 -7.702 1.00 0.00 N ATOM 0 H LYS A 26 -3.395 -11.825 -5.213 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.461 -14.624 -5.481 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.350 -12.646 -3.495 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.322 -14.353 -3.100 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.242 -14.061 -4.095 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.197 -14.654 -5.439 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.674 -12.091 -5.880 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.250 -11.841 -4.890 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.147 -13.087 -6.395 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.232 -13.758 -7.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.791 -11.976 -8.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.784 -11.533 -8.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.552 -10.884 -7.227 1.00 0.00 H new ATOM 400 N PHE A 27 -5.234 -13.399 -2.971 1.00 0.00 N ATOM 401 CA PHE A 27 -6.307 -13.712 -2.034 1.00 0.00 C ATOM 402 C PHE A 27 -7.284 -14.715 -2.641 1.00 0.00 C ATOM 403 O PHE A 27 -7.765 -15.620 -1.958 1.00 0.00 O ATOM 404 CB PHE A 27 -7.052 -12.436 -1.634 1.00 0.00 C ATOM 405 CG PHE A 27 -8.042 -12.644 -0.524 1.00 0.00 C ATOM 406 CD1 PHE A 27 -7.640 -12.585 0.801 1.00 0.00 C ATOM 407 CD2 PHE A 27 -9.375 -12.898 -0.805 1.00 0.00 C ATOM 408 CE1 PHE A 27 -8.549 -12.773 1.825 1.00 0.00 C ATOM 409 CE2 PHE A 27 -10.288 -13.089 0.214 1.00 0.00 C ATOM 410 CZ PHE A 27 -9.875 -13.028 1.531 1.00 0.00 C ATOM 0 H PHE A 27 -4.902 -12.435 -2.926 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.861 -14.158 -1.145 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.327 -11.682 -1.327 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.573 -12.040 -2.506 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.604 -12.390 1.036 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -9.704 -12.947 -1.833 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.223 -12.721 2.853 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -11.324 -13.286 -0.019 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.587 -13.179 2.329 1.00 0.00 H new ATOM 420 N ILE A 28 -7.571 -14.549 -3.927 1.00 0.00 N ATOM 421 CA ILE A 28 -8.489 -15.438 -4.626 1.00 0.00 C ATOM 422 C ILE A 28 -7.965 -16.870 -4.637 1.00 0.00 C ATOM 423 O ILE A 28 -8.599 -17.778 -4.100 1.00 0.00 O ATOM 424 CB ILE A 28 -8.725 -14.979 -6.077 1.00 0.00 C ATOM 425 CG1 ILE A 28 -9.198 -13.524 -6.104 1.00 0.00 C ATOM 426 CG2 ILE A 28 -9.737 -15.884 -6.762 1.00 0.00 C ATOM 427 CD1 ILE A 28 -8.882 -12.809 -7.399 1.00 0.00 C ATOM 0 H ILE A 28 -7.180 -13.806 -4.507 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.435 -15.403 -4.085 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.783 -15.045 -6.621 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -10.275 -13.498 -5.937 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.734 -12.984 -5.278 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -9.893 -15.546 -7.787 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -9.363 -16.908 -6.770 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.682 -15.848 -6.221 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -9.246 -11.783 -7.346 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.804 -12.804 -7.558 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.368 -13.325 -8.227 1.00 0.00 H new ATOM 439 N GLN A 29 -6.802 -17.064 -5.251 1.00 0.00 N ATOM 440 CA GLN A 29 -6.191 -18.385 -5.331 1.00 0.00 C ATOM 441 C GLN A 29 -5.793 -18.885 -3.946 1.00 0.00 C ATOM 442 O GLN A 29 -6.172 -19.984 -3.539 1.00 0.00 O ATOM 443 CB GLN A 29 -4.966 -18.351 -6.246 1.00 0.00 C ATOM 444 CG GLN A 29 -5.286 -18.639 -7.703 1.00 0.00 C ATOM 445 CD GLN A 29 -4.041 -18.811 -8.552 1.00 0.00 C ATOM 446 OE1 GLN A 29 -2.924 -18.846 -8.035 1.00 0.00 O ATOM 447 NE2 GLN A 29 -4.228 -18.918 -9.862 1.00 0.00 N ATOM 0 H GLN A 29 -6.264 -16.323 -5.700 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.927 -19.073 -5.748 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.496 -17.370 -6.173 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.238 -19.081 -5.892 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.892 -19.543 -7.766 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.887 -17.824 -8.107 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.172 -18.884 -10.247 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.428 -19.035 -10.484 1.00 0.00 H new ATOM 456 N HIS A 30 -5.026 -18.073 -3.227 1.00 0.00 N ATOM 457 CA HIS A 30 -4.576 -18.432 -1.887 1.00 0.00 C ATOM 458 C HIS A 30 -5.284 -17.590 -0.831 1.00 0.00 C ATOM 459 O HIS A 30 -4.733 -16.625 -0.300 1.00 0.00 O ATOM 460 CB HIS A 30 -3.062 -18.252 -1.769 1.00 0.00 C ATOM 461 CG HIS A 30 -2.289 -18.959 -2.839 1.00 0.00 C ATOM 462 ND1 HIS A 30 -1.812 -18.326 -3.967 1.00 0.00 N ATOM 463 CD2 HIS A 30 -1.910 -20.254 -2.949 1.00 0.00 C ATOM 464 CE1 HIS A 30 -1.174 -19.201 -4.725 1.00 0.00 C ATOM 465 NE2 HIS A 30 -1.219 -20.378 -4.129 1.00 0.00 N ATOM 0 H HIS A 30 -4.703 -17.161 -3.550 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.824 -19.480 -1.716 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.827 -17.188 -1.805 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.736 -18.617 -0.795 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.113 -21.043 -2.240 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.697 -18.989 -5.671 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -0.807 -21.240 -4.487 1.00 0.00 H new ATOM 473 N PRO A 31 -6.535 -17.959 -0.519 1.00 0.00 N ATOM 474 CA PRO A 31 -7.345 -17.250 0.476 1.00 0.00 C ATOM 475 C PRO A 31 -6.827 -17.450 1.896 1.00 0.00 C ATOM 476 O PRO A 31 -6.625 -18.580 2.341 1.00 0.00 O ATOM 477 CB PRO A 31 -8.731 -17.881 0.319 1.00 0.00 C ATOM 478 CG PRO A 31 -8.469 -19.237 -0.237 1.00 0.00 C ATOM 479 CD PRO A 31 -7.254 -19.098 -1.112 1.00 0.00 C ATOM 0 HA PRO A 31 -7.331 -16.172 0.318 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.250 -17.939 1.276 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.360 -17.294 -0.350 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.295 -19.959 0.561 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.324 -19.596 -0.810 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -6.648 -20.004 -1.104 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.526 -18.905 -2.150 1.00 0.00 H new ATOM 487 N LYS A 32 -6.613 -16.347 2.603 1.00 0.00 N ATOM 488 CA LYS A 32 -6.119 -16.399 3.974 1.00 0.00 C ATOM 489 C LYS A 32 -4.738 -17.045 4.031 1.00 0.00 C ATOM 490 O LYS A 32 -4.449 -17.834 4.929 1.00 0.00 O ATOM 491 CB LYS A 32 -7.095 -17.179 4.859 1.00 0.00 C ATOM 492 CG LYS A 32 -8.253 -16.340 5.372 1.00 0.00 C ATOM 493 CD LYS A 32 -9.010 -17.054 6.480 1.00 0.00 C ATOM 494 CE LYS A 32 -10.006 -16.127 7.161 1.00 0.00 C ATOM 495 NZ LYS A 32 -11.106 -15.722 6.242 1.00 0.00 N ATOM 0 H LYS A 32 -6.774 -15.404 2.249 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.038 -15.377 4.344 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.491 -18.023 4.293 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.552 -17.592 5.709 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.877 -15.387 5.743 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.934 -16.116 4.551 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.536 -17.915 6.067 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.304 -17.436 7.217 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.427 -16.625 8.034 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.488 -15.238 7.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.763 -15.091 6.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.707 -15.224 5.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.617 -16.568 5.919 1.00 0.00 H new ATOM 509 N ASN A 33 -3.890 -16.702 3.067 1.00 0.00 N ATOM 510 CA ASN A 33 -2.539 -17.249 3.008 1.00 0.00 C ATOM 511 C ASN A 33 -1.503 -16.131 2.942 1.00 0.00 C ATOM 512 O ASN A 33 -0.477 -16.259 2.273 1.00 0.00 O ATOM 513 CB ASN A 33 -2.391 -18.170 1.795 1.00 0.00 C ATOM 514 CG ASN A 33 -1.132 -19.013 1.859 1.00 0.00 C ATOM 515 OD1 ASN A 33 -0.294 -18.830 2.742 1.00 0.00 O ATOM 516 ND2 ASN A 33 -0.994 -19.941 0.921 1.00 0.00 N ATOM 0 H ASN A 33 -4.114 -16.048 2.317 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.367 -17.827 3.916 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.260 -18.824 1.731 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.377 -17.569 0.886 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.167 -20.538 0.912 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.715 -20.057 0.208 1.00 0.00 H new ATOM 523 N PHE A 34 -1.778 -15.035 3.640 1.00 0.00 N ATOM 524 CA PHE A 34 -0.870 -13.894 3.661 1.00 0.00 C ATOM 525 C PHE A 34 0.583 -14.354 3.601 1.00 0.00 C ATOM 526 O PHE A 34 1.437 -13.677 3.028 1.00 0.00 O ATOM 527 CB PHE A 34 -1.100 -13.054 4.919 1.00 0.00 C ATOM 528 CG PHE A 34 -2.552 -12.821 5.228 1.00 0.00 C ATOM 529 CD1 PHE A 34 -3.287 -13.769 5.921 1.00 0.00 C ATOM 530 CD2 PHE A 34 -3.181 -11.655 4.825 1.00 0.00 C ATOM 531 CE1 PHE A 34 -4.623 -13.557 6.205 1.00 0.00 C ATOM 532 CE2 PHE A 34 -4.517 -11.438 5.107 1.00 0.00 C ATOM 533 CZ PHE A 34 -5.238 -12.391 5.799 1.00 0.00 C ATOM 0 H PHE A 34 -2.622 -14.912 4.199 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.075 -13.282 2.782 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -0.631 -13.551 5.768 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -0.603 -12.091 4.799 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -2.811 -14.683 6.243 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -2.621 -10.906 4.284 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.185 -14.304 6.745 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -4.996 -10.525 4.787 1.00 0.00 H new ATOM 0 HZ PHE A 34 -6.281 -12.224 6.022 1.00 0.00 H new ATOM 543 N GLY A 35 0.857 -15.509 4.198 1.00 0.00 N ATOM 544 CA GLY A 35 2.208 -16.041 4.203 1.00 0.00 C ATOM 545 C GLY A 35 2.836 -16.038 2.824 1.00 0.00 C ATOM 546 O GLY A 35 3.939 -15.523 2.637 1.00 0.00 O ATOM 0 H GLY A 35 0.168 -16.087 4.679 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.825 -15.452 4.881 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.193 -17.060 4.590 1.00 0.00 H new ATOM 550 N LEU A 36 2.135 -16.617 1.855 1.00 0.00 N ATOM 551 CA LEU A 36 2.632 -16.681 0.485 1.00 0.00 C ATOM 552 C LEU A 36 2.415 -15.354 -0.236 1.00 0.00 C ATOM 553 O LEU A 36 3.216 -14.960 -1.083 1.00 0.00 O ATOM 554 CB LEU A 36 1.936 -17.809 -0.278 1.00 0.00 C ATOM 555 CG LEU A 36 2.072 -17.774 -1.801 1.00 0.00 C ATOM 556 CD1 LEU A 36 2.061 -19.184 -2.371 1.00 0.00 C ATOM 557 CD2 LEU A 36 0.960 -16.938 -2.417 1.00 0.00 C ATOM 0 H LEU A 36 1.221 -17.049 1.993 1.00 0.00 H new ATOM 0 HA LEU A 36 3.703 -16.882 0.522 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.330 -18.760 0.080 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.875 -17.789 -0.028 1.00 0.00 H new ATOM 0 HG LEU A 36 3.027 -17.312 -2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.159 -19.139 -3.456 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.894 -19.751 -1.955 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.123 -19.674 -2.111 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.073 -16.924 -3.501 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.006 -17.371 -2.158 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.016 -15.919 -2.034 1.00 0.00 H new ATOM 569 N ILE A 37 1.328 -14.672 0.107 1.00 0.00 N ATOM 570 CA ILE A 37 1.007 -13.389 -0.506 1.00 0.00 C ATOM 571 C ILE A 37 2.130 -12.380 -0.287 1.00 0.00 C ATOM 572 O ILE A 37 2.428 -11.569 -1.163 1.00 0.00 O ATOM 573 CB ILE A 37 -0.305 -12.809 0.055 1.00 0.00 C ATOM 574 CG1 ILE A 37 -1.461 -13.780 -0.186 1.00 0.00 C ATOM 575 CG2 ILE A 37 -0.600 -11.458 -0.578 1.00 0.00 C ATOM 576 CD1 ILE A 37 -2.791 -13.278 0.333 1.00 0.00 C ATOM 0 H ILE A 37 0.655 -14.986 0.806 1.00 0.00 H new ATOM 0 HA ILE A 37 0.887 -13.571 -1.574 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.192 -12.668 1.130 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.547 -13.972 -1.256 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.230 -14.732 0.291 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.530 -11.061 -0.171 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.215 -10.768 -0.360 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.697 -11.575 -1.657 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.565 -14.018 0.127 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.723 -13.113 1.408 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.045 -12.341 -0.162 1.00 0.00 H new ATOM 588 N ALA A 38 2.751 -12.439 0.887 1.00 0.00 N ATOM 589 CA ALA A 38 3.844 -11.533 1.219 1.00 0.00 C ATOM 590 C ALA A 38 4.976 -11.644 0.204 1.00 0.00 C ATOM 591 O ALA A 38 5.796 -10.736 0.073 1.00 0.00 O ATOM 592 CB ALA A 38 4.359 -11.821 2.621 1.00 0.00 C ATOM 0 H ALA A 38 2.516 -13.104 1.624 1.00 0.00 H new ATOM 0 HA ALA A 38 3.461 -10.513 1.186 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.175 -11.138 2.856 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.552 -11.684 3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.720 -12.848 2.672 1.00 0.00 H new ATOM 598 N SER A 39 5.016 -12.764 -0.512 1.00 0.00 N ATOM 599 CA SER A 39 6.052 -12.995 -1.512 1.00 0.00 C ATOM 600 C SER A 39 6.091 -11.856 -2.526 1.00 0.00 C ATOM 601 O SER A 39 7.118 -11.198 -2.698 1.00 0.00 O ATOM 602 CB SER A 39 5.809 -14.323 -2.230 1.00 0.00 C ATOM 603 OG SER A 39 5.981 -15.420 -1.348 1.00 0.00 O ATOM 0 H SER A 39 4.343 -13.525 -0.418 1.00 0.00 H new ATOM 0 HA SER A 39 7.014 -13.037 -1.001 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.800 -14.338 -2.641 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.497 -14.417 -3.070 1.00 0.00 H new ATOM 0 HG SER A 39 5.119 -15.654 -0.945 1.00 0.00 H new ATOM 609 N TYR A 40 4.966 -11.628 -3.194 1.00 0.00 N ATOM 610 CA TYR A 40 4.872 -10.569 -4.194 1.00 0.00 C ATOM 611 C TYR A 40 4.864 -9.194 -3.532 1.00 0.00 C ATOM 612 O TYR A 40 5.355 -8.217 -4.098 1.00 0.00 O ATOM 613 CB TYR A 40 3.609 -10.748 -5.038 1.00 0.00 C ATOM 614 CG TYR A 40 3.495 -12.115 -5.675 1.00 0.00 C ATOM 615 CD1 TYR A 40 3.000 -13.198 -4.959 1.00 0.00 C ATOM 616 CD2 TYR A 40 3.883 -12.323 -6.993 1.00 0.00 C ATOM 617 CE1 TYR A 40 2.895 -14.448 -5.536 1.00 0.00 C ATOM 618 CE2 TYR A 40 3.780 -13.571 -7.579 1.00 0.00 C ATOM 619 CZ TYR A 40 3.286 -14.629 -6.847 1.00 0.00 C ATOM 620 OH TYR A 40 3.182 -15.873 -7.426 1.00 0.00 O ATOM 0 H TYR A 40 4.107 -12.161 -3.062 1.00 0.00 H new ATOM 0 HA TYR A 40 5.747 -10.636 -4.841 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.735 -10.575 -4.410 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.595 -9.989 -5.821 1.00 0.00 H new ATOM 0 HD1 TYR A 40 2.692 -13.060 -3.933 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.271 -11.496 -7.569 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.509 -15.279 -4.965 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.085 -13.716 -8.605 1.00 0.00 H new ATOM 0 HH TYR A 40 3.498 -15.830 -8.353 1.00 0.00 H new ATOM 630 N LEU A 41 4.303 -9.128 -2.330 1.00 0.00 N ATOM 631 CA LEU A 41 4.231 -7.873 -1.588 1.00 0.00 C ATOM 632 C LEU A 41 5.604 -7.214 -1.498 1.00 0.00 C ATOM 633 O LEU A 41 6.571 -7.689 -2.092 1.00 0.00 O ATOM 634 CB LEU A 41 3.677 -8.119 -0.184 1.00 0.00 C ATOM 635 CG LEU A 41 2.193 -8.479 -0.102 1.00 0.00 C ATOM 636 CD1 LEU A 41 1.800 -8.796 1.333 1.00 0.00 C ATOM 637 CD2 LEU A 41 1.339 -7.345 -0.652 1.00 0.00 C ATOM 0 H LEU A 41 3.892 -9.927 -1.848 1.00 0.00 H new ATOM 0 HA LEU A 41 3.561 -7.201 -2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 41 4.251 -8.923 0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.847 -7.224 0.414 1.00 0.00 H new ATOM 0 HG LEU A 41 2.019 -9.367 -0.710 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.741 -9.050 1.373 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.389 -9.639 1.694 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.988 -7.926 1.962 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.286 -7.618 -0.586 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.517 -6.441 -0.070 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.602 -7.164 -1.694 1.00 0.00 H new ATOM 649 N GLU A 42 5.681 -6.119 -0.748 1.00 0.00 N ATOM 650 CA GLU A 42 6.936 -5.396 -0.579 1.00 0.00 C ATOM 651 C GLU A 42 6.995 -4.721 0.788 1.00 0.00 C ATOM 652 O GLU A 42 6.211 -3.818 1.081 1.00 0.00 O ATOM 653 CB GLU A 42 7.102 -4.351 -1.684 1.00 0.00 C ATOM 654 CG GLU A 42 7.901 -3.132 -1.254 1.00 0.00 C ATOM 655 CD GLU A 42 8.694 -2.523 -2.394 1.00 0.00 C ATOM 656 OE1 GLU A 42 8.978 -3.246 -3.372 1.00 0.00 O ATOM 657 OE2 GLU A 42 9.029 -1.323 -2.309 1.00 0.00 O ATOM 0 H GLU A 42 4.890 -5.714 -0.248 1.00 0.00 H new ATOM 0 HA GLU A 42 7.752 -6.116 -0.645 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.594 -4.814 -2.539 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.116 -4.029 -2.019 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.222 -2.382 -0.847 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.583 -3.414 -0.452 1.00 0.00 H new ATOM 664 N ARG A 43 7.930 -5.166 1.621 1.00 0.00 N ATOM 665 CA ARG A 43 8.091 -4.606 2.958 1.00 0.00 C ATOM 666 C ARG A 43 6.749 -4.532 3.681 1.00 0.00 C ATOM 667 O ARG A 43 6.499 -3.608 4.456 1.00 0.00 O ATOM 668 CB ARG A 43 8.718 -3.213 2.879 1.00 0.00 C ATOM 669 CG ARG A 43 7.786 -2.158 2.304 1.00 0.00 C ATOM 670 CD ARG A 43 8.253 -0.753 2.653 1.00 0.00 C ATOM 671 NE ARG A 43 9.254 -0.260 1.711 1.00 0.00 N ATOM 672 CZ ARG A 43 10.552 -0.520 1.815 1.00 0.00 C ATOM 673 NH1 ARG A 43 11.005 -1.266 2.813 1.00 0.00 N ATOM 674 NH2 ARG A 43 11.401 -0.034 0.918 1.00 0.00 N ATOM 0 H ARG A 43 8.587 -5.912 1.394 1.00 0.00 H new ATOM 0 HA ARG A 43 8.753 -5.263 3.523 1.00 0.00 H new ATOM 0 HB2 ARG A 43 9.028 -2.906 3.878 1.00 0.00 H new ATOM 0 HB3 ARG A 43 9.618 -3.263 2.267 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.735 -2.267 1.221 1.00 0.00 H new ATOM 0 HG3 ARG A 43 6.778 -2.313 2.688 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.397 -0.078 2.659 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.670 -0.749 3.660 1.00 0.00 H new ATOM 0 HE ARG A 43 8.939 0.316 0.930 1.00 0.00 H new ATOM 0 HH11 ARG A 43 10.356 -1.642 3.504 1.00 0.00 H new ATOM 0 HH12 ARG A 43 12.003 -1.464 2.890 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.057 0.540 0.148 1.00 0.00 H new ATOM 0 HH22 ARG A 43 12.398 -0.234 0.999 1.00 0.00 H new ATOM 688 N LYS A 44 5.889 -5.511 3.423 1.00 0.00 N ATOM 689 CA LYS A 44 4.573 -5.558 4.049 1.00 0.00 C ATOM 690 C LYS A 44 4.422 -6.811 4.906 1.00 0.00 C ATOM 691 O LYS A 44 4.026 -7.867 4.413 1.00 0.00 O ATOM 692 CB LYS A 44 3.476 -5.523 2.982 1.00 0.00 C ATOM 693 CG LYS A 44 3.188 -4.128 2.452 1.00 0.00 C ATOM 694 CD LYS A 44 2.451 -3.283 3.477 1.00 0.00 C ATOM 695 CE LYS A 44 2.599 -1.798 3.185 1.00 0.00 C ATOM 696 NZ LYS A 44 2.335 -0.966 4.392 1.00 0.00 N ATOM 0 H LYS A 44 6.080 -6.283 2.784 1.00 0.00 H new ATOM 0 HA LYS A 44 4.474 -4.684 4.693 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.768 -6.165 2.151 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.560 -5.940 3.401 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.125 -3.640 2.182 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.592 -4.199 1.542 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.394 -3.551 3.479 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.837 -3.499 4.473 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.606 -1.598 2.820 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.909 -1.514 2.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.923 -0.109 4.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.331 -0.696 4.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.567 -1.511 5.247 1.00 0.00 H new ATOM 710 N SER A 45 4.740 -6.686 6.190 1.00 0.00 N ATOM 711 CA SER A 45 4.642 -7.809 7.115 1.00 0.00 C ATOM 712 C SER A 45 3.342 -8.580 6.900 1.00 0.00 C ATOM 713 O SER A 45 2.363 -8.035 6.389 1.00 0.00 O ATOM 714 CB SER A 45 4.723 -7.316 8.561 1.00 0.00 C ATOM 715 OG SER A 45 5.516 -6.145 8.657 1.00 0.00 O ATOM 0 H SER A 45 5.068 -5.818 6.614 1.00 0.00 H new ATOM 0 HA SER A 45 5.478 -8.481 6.921 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.720 -7.111 8.936 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.146 -8.098 9.192 1.00 0.00 H new ATOM 0 HG SER A 45 5.551 -5.849 9.591 1.00 0.00 H new ATOM 721 N VAL A 46 3.341 -9.848 7.293 1.00 0.00 N ATOM 722 CA VAL A 46 2.163 -10.694 7.145 1.00 0.00 C ATOM 723 C VAL A 46 0.968 -10.106 7.889 1.00 0.00 C ATOM 724 O VAL A 46 -0.081 -9.827 7.307 1.00 0.00 O ATOM 725 CB VAL A 46 2.426 -12.120 7.665 1.00 0.00 C ATOM 726 CG1 VAL A 46 1.156 -12.719 8.250 1.00 0.00 C ATOM 727 CG2 VAL A 46 2.975 -13.000 6.551 1.00 0.00 C ATOM 0 H VAL A 46 4.143 -10.313 7.717 1.00 0.00 H new ATOM 0 HA VAL A 46 1.938 -10.740 6.079 1.00 0.00 H new ATOM 0 HB VAL A 46 3.172 -12.066 8.458 1.00 0.00 H new ATOM 0 HG11 VAL A 46 1.362 -13.726 8.612 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.809 -12.100 9.077 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.385 -12.761 7.480 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.155 -14.004 6.936 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.253 -13.048 5.736 1.00 0.00 H new ATOM 0 HG23 VAL A 46 3.911 -12.579 6.183 1.00 0.00 H new ATOM 737 N PRO A 47 1.128 -9.913 9.206 1.00 0.00 N ATOM 738 CA PRO A 47 0.074 -9.355 10.058 1.00 0.00 C ATOM 739 C PRO A 47 -0.182 -7.879 9.773 1.00 0.00 C ATOM 740 O PRO A 47 -1.192 -7.320 10.202 1.00 0.00 O ATOM 741 CB PRO A 47 0.628 -9.538 11.474 1.00 0.00 C ATOM 742 CG PRO A 47 2.107 -9.573 11.300 1.00 0.00 C ATOM 743 CD PRO A 47 2.351 -10.222 9.966 1.00 0.00 C ATOM 0 HA PRO A 47 -0.885 -9.846 9.894 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.325 -8.719 12.126 1.00 0.00 H new ATOM 0 HB3 PRO A 47 0.261 -10.459 11.927 1.00 0.00 H new ATOM 0 HG2 PRO A 47 2.527 -8.568 11.328 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.581 -10.139 12.102 1.00 0.00 H new ATOM 0 HD2 PRO A 47 3.239 -9.818 9.479 1.00 0.00 H new ATOM 0 HD3 PRO A 47 2.502 -11.297 10.064 1.00 0.00 H new ATOM 751 N ASP A 48 0.737 -7.254 9.046 1.00 0.00 N ATOM 752 CA ASP A 48 0.609 -5.842 8.702 1.00 0.00 C ATOM 753 C ASP A 48 -0.451 -5.641 7.624 1.00 0.00 C ATOM 754 O ASP A 48 -1.024 -4.557 7.499 1.00 0.00 O ATOM 755 CB ASP A 48 1.953 -5.288 8.224 1.00 0.00 C ATOM 756 CG ASP A 48 2.809 -4.780 9.368 1.00 0.00 C ATOM 757 OD1 ASP A 48 2.827 -5.434 10.432 1.00 0.00 O ATOM 758 OD2 ASP A 48 3.461 -3.729 9.198 1.00 0.00 O ATOM 0 H ASP A 48 1.579 -7.702 8.683 1.00 0.00 H new ATOM 0 HA ASP A 48 0.300 -5.301 9.596 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.494 -6.067 7.687 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.778 -4.477 7.517 1.00 0.00 H new ATOM 763 N CYS A 49 -0.705 -6.688 6.847 1.00 0.00 N ATOM 764 CA CYS A 49 -1.695 -6.623 5.778 1.00 0.00 C ATOM 765 C CYS A 49 -3.095 -6.902 6.316 1.00 0.00 C ATOM 766 O CYS A 49 -4.070 -6.280 5.892 1.00 0.00 O ATOM 767 CB CYS A 49 -1.351 -7.625 4.675 1.00 0.00 C ATOM 768 SG CYS A 49 0.372 -7.561 4.132 1.00 0.00 S ATOM 0 H CYS A 49 -0.240 -7.591 6.937 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.679 -5.616 5.362 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.571 -8.631 5.031 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.998 -7.442 3.817 1.00 0.00 H new ATOM 0 HG CYS A 49 1.152 -7.868 5.126 1.00 0.00 H new ATOM 774 N VAL A 50 -3.188 -7.842 7.251 1.00 0.00 N ATOM 775 CA VAL A 50 -4.469 -8.203 7.846 1.00 0.00 C ATOM 776 C VAL A 50 -5.292 -6.964 8.174 1.00 0.00 C ATOM 777 O VAL A 50 -6.473 -6.880 7.834 1.00 0.00 O ATOM 778 CB VAL A 50 -4.276 -9.033 9.130 1.00 0.00 C ATOM 779 CG1 VAL A 50 -5.605 -9.224 9.846 1.00 0.00 C ATOM 780 CG2 VAL A 50 -3.638 -10.375 8.806 1.00 0.00 C ATOM 0 H VAL A 50 -2.392 -8.367 7.613 1.00 0.00 H new ATOM 0 HA VAL A 50 -5.002 -8.804 7.109 1.00 0.00 H new ATOM 0 HB VAL A 50 -3.606 -8.490 9.796 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.450 -9.812 10.750 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.018 -8.251 10.112 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -6.301 -9.746 9.189 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -3.509 -10.948 9.724 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -4.281 -10.928 8.121 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -2.666 -10.213 8.340 1.00 0.00 H new ATOM 790 N LEU A 51 -4.662 -6.000 8.838 1.00 0.00 N ATOM 791 CA LEU A 51 -5.336 -4.762 9.212 1.00 0.00 C ATOM 792 C LEU A 51 -5.980 -4.103 7.996 1.00 0.00 C ATOM 793 O LEU A 51 -7.120 -3.643 8.057 1.00 0.00 O ATOM 794 CB LEU A 51 -4.346 -3.796 9.865 1.00 0.00 C ATOM 795 CG LEU A 51 -4.048 -4.040 11.345 1.00 0.00 C ATOM 796 CD1 LEU A 51 -2.821 -3.252 11.779 1.00 0.00 C ATOM 797 CD2 LEU A 51 -5.251 -3.670 12.200 1.00 0.00 C ATOM 0 H LEU A 51 -3.686 -6.053 9.128 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.121 -5.007 9.928 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.407 -3.842 9.313 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.732 -2.782 9.755 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.842 -5.101 11.484 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.624 -3.438 12.835 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -1.960 -3.565 11.189 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -2.999 -2.188 11.625 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -5.020 -3.850 13.250 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.489 -2.616 12.057 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -6.107 -4.278 11.907 1.00 0.00 H new ATOM 809 N TYR A 52 -5.242 -4.062 6.892 1.00 0.00 N ATOM 810 CA TYR A 52 -5.740 -3.460 5.662 1.00 0.00 C ATOM 811 C TYR A 52 -7.008 -4.162 5.185 1.00 0.00 C ATOM 812 O TYR A 52 -8.006 -3.517 4.864 1.00 0.00 O ATOM 813 CB TYR A 52 -4.670 -3.519 4.570 1.00 0.00 C ATOM 814 CG TYR A 52 -5.226 -3.396 3.170 1.00 0.00 C ATOM 815 CD1 TYR A 52 -5.824 -4.481 2.540 1.00 0.00 C ATOM 816 CD2 TYR A 52 -5.155 -2.194 2.476 1.00 0.00 C ATOM 817 CE1 TYR A 52 -6.333 -4.373 1.261 1.00 0.00 C ATOM 818 CE2 TYR A 52 -5.662 -2.077 1.196 1.00 0.00 C ATOM 819 CZ TYR A 52 -6.249 -3.169 0.593 1.00 0.00 C ATOM 820 OH TYR A 52 -6.756 -3.057 -0.682 1.00 0.00 O ATOM 0 H TYR A 52 -4.297 -4.439 6.824 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.980 -2.417 5.870 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.948 -2.719 4.737 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.128 -4.461 4.655 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -5.892 -5.425 3.060 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -4.696 -1.337 2.945 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -6.794 -5.226 0.786 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -5.599 -1.135 0.671 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.510 -3.674 -0.790 1.00 0.00 H new ATOM 830 N TYR A 53 -6.960 -5.490 5.143 1.00 0.00 N ATOM 831 CA TYR A 53 -8.103 -6.281 4.705 1.00 0.00 C ATOM 832 C TYR A 53 -9.367 -5.877 5.458 1.00 0.00 C ATOM 833 O TYR A 53 -10.456 -5.826 4.884 1.00 0.00 O ATOM 834 CB TYR A 53 -7.828 -7.772 4.913 1.00 0.00 C ATOM 835 CG TYR A 53 -9.037 -8.649 4.681 1.00 0.00 C ATOM 836 CD1 TYR A 53 -9.534 -8.858 3.401 1.00 0.00 C ATOM 837 CD2 TYR A 53 -9.682 -9.271 5.744 1.00 0.00 C ATOM 838 CE1 TYR A 53 -10.639 -9.658 3.185 1.00 0.00 C ATOM 839 CE2 TYR A 53 -10.787 -10.075 5.537 1.00 0.00 C ATOM 840 CZ TYR A 53 -11.262 -10.264 4.256 1.00 0.00 C ATOM 841 OH TYR A 53 -12.362 -11.063 4.046 1.00 0.00 O ATOM 0 H TYR A 53 -6.142 -6.040 5.407 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.258 -6.091 3.643 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -7.029 -8.083 4.239 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -7.466 -7.928 5.929 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -9.048 -8.387 2.560 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -9.313 -9.123 6.748 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -11.013 -9.808 2.183 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -11.276 -10.552 6.373 1.00 0.00 H new ATOM 0 HH TYR A 53 -12.680 -11.414 4.904 1.00 0.00 H new ATOM 851 N TYR A 54 -9.214 -5.589 6.745 1.00 0.00 N ATOM 852 CA TYR A 54 -10.343 -5.190 7.579 1.00 0.00 C ATOM 853 C TYR A 54 -10.818 -3.787 7.217 1.00 0.00 C ATOM 854 O TYR A 54 -11.933 -3.603 6.728 1.00 0.00 O ATOM 855 CB TYR A 54 -9.955 -5.245 9.057 1.00 0.00 C ATOM 856 CG TYR A 54 -9.772 -6.650 9.584 1.00 0.00 C ATOM 857 CD1 TYR A 54 -10.700 -7.645 9.304 1.00 0.00 C ATOM 858 CD2 TYR A 54 -8.669 -6.984 10.361 1.00 0.00 C ATOM 859 CE1 TYR A 54 -10.537 -8.931 9.784 1.00 0.00 C ATOM 860 CE2 TYR A 54 -8.497 -8.267 10.844 1.00 0.00 C ATOM 861 CZ TYR A 54 -9.433 -9.236 10.554 1.00 0.00 C ATOM 862 OH TYR A 54 -9.266 -10.516 11.032 1.00 0.00 O ATOM 0 H TYR A 54 -8.320 -5.624 7.234 1.00 0.00 H new ATOM 0 HA TYR A 54 -11.161 -5.888 7.399 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -9.029 -4.688 9.202 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -10.724 -4.743 9.645 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -11.564 -7.410 8.701 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -7.934 -6.227 10.591 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -11.269 -9.692 9.558 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.633 -8.509 11.446 1.00 0.00 H new ATOM 0 HH TYR A 54 -8.439 -10.565 11.555 1.00 0.00 H new ATOM 872 N LEU A 55 -9.963 -2.799 7.460 1.00 0.00 N ATOM 873 CA LEU A 55 -10.294 -1.410 7.159 1.00 0.00 C ATOM 874 C LEU A 55 -11.082 -1.307 5.858 1.00 0.00 C ATOM 875 O LEU A 55 -12.169 -0.728 5.821 1.00 0.00 O ATOM 876 CB LEU A 55 -9.018 -0.571 7.064 1.00 0.00 C ATOM 877 CG LEU A 55 -8.095 -0.612 8.282 1.00 0.00 C ATOM 878 CD1 LEU A 55 -6.657 -0.337 7.872 1.00 0.00 C ATOM 879 CD2 LEU A 55 -8.553 0.389 9.333 1.00 0.00 C ATOM 0 H LEU A 55 -9.036 -2.934 7.864 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.915 -1.026 7.969 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -8.453 -0.904 6.193 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -9.302 0.466 6.883 1.00 0.00 H new ATOM 0 HG LEU A 55 -8.142 -1.611 8.716 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.015 -0.370 8.752 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.332 -1.093 7.157 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.592 0.649 7.413 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.884 0.346 10.193 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -8.536 1.394 8.910 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -9.567 0.146 9.650 1.00 0.00 H new ATOM 891 N THR A 56 -10.529 -1.875 4.790 1.00 0.00 N ATOM 892 CA THR A 56 -11.181 -1.848 3.487 1.00 0.00 C ATOM 893 C THR A 56 -12.656 -2.215 3.602 1.00 0.00 C ATOM 894 O THR A 56 -13.523 -1.520 3.072 1.00 0.00 O ATOM 895 CB THR A 56 -10.498 -2.812 2.498 1.00 0.00 C ATOM 896 OG1 THR A 56 -10.425 -4.125 3.065 1.00 0.00 O ATOM 897 CG2 THR A 56 -9.100 -2.327 2.147 1.00 0.00 C ATOM 0 H THR A 56 -9.631 -2.359 4.803 1.00 0.00 H new ATOM 0 HA THR A 56 -11.092 -0.829 3.110 1.00 0.00 H new ATOM 0 HB THR A 56 -11.094 -2.843 1.586 1.00 0.00 H new ATOM 0 HG1 THR A 56 -10.818 -4.116 3.963 1.00 0.00 H new ATOM 0 HG21 THR A 56 -8.638 -3.024 1.448 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.162 -1.340 1.688 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.497 -2.269 3.053 1.00 0.00 H new