USER MOD reduce.3.24.130724 H: found=0, std=0, add=607, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 608 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 33 TYR OH : rot 30:sc= 0 USER MOD Set 1.2: A 70 SER OG : rot -166:sc= 0.353 USER MOD Set 2.1: A 29 TYR OH : rot -115:sc= 0.207 USER MOD Set 2.2: A 73 HIS : no HD1:sc= -2.5! C(o=-2.3!,f=-8.9!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -160:sc= 0.0944 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.227 X(o=-0.23,f=-0.3) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -50:sc= 0.313 USER MOD Single : A 32 GLN : amide:sc= -3.11! C(o=-3.1!,f=-4.1!) USER MOD Single : A 39 CYS SG : rot 172:sc= -1.79 USER MOD Single : A 42 MET CE :methyl -148:sc= -1.61 (180deg=-1.97) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.066 K(o=-0.066,f=-2.1!) USER MOD Single : A 49 GLN : amide:sc= -1.08 K(o=-1.1,f=-4.7!) USER MOD Single : A 50 SER OG : rot 170:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 160:sc= -0.399 (180deg=-0.524) USER MOD Single : A 59 LYS NZ :NH3+ -160:sc= -0.0367 (180deg=-0.291) USER MOD Single : A 62 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.5) USER MOD Single : A 63 CYS SG : rot 170:sc= -1.62 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 ASN : amide:sc= 0.131 K(o=0.13,f=-3.9!) USER MOD Single : A 83 LYS NZ :NH3+ 163:sc= -0.023 (180deg=-0.216) USER MOD Single : A 85 CYS SG : rot 180:sc= -1.77 USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N GLU A 8 -3.051 12.439 -9.767 1.00 0.00 N ATOM 152 CA GLU A 8 -2.491 11.211 -9.217 1.00 0.00 C ATOM 153 C GLU A 8 -0.972 11.306 -9.111 1.00 0.00 C ATOM 154 O GLU A 8 -0.264 10.311 -9.271 1.00 0.00 O ATOM 155 CB GLU A 8 -2.878 10.013 -10.087 1.00 0.00 C ATOM 156 CG GLU A 8 -4.361 9.954 -10.416 1.00 0.00 C ATOM 157 CD GLU A 8 -4.847 8.539 -10.662 1.00 0.00 C ATOM 158 OE1 GLU A 8 -4.528 7.978 -11.731 1.00 0.00 O ATOM 159 OE2 GLU A 8 -5.548 7.992 -9.784 1.00 0.00 O ATOM 0 HA GLU A 8 -2.900 11.072 -8.216 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.309 10.051 -11.016 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.591 9.095 -9.575 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.929 10.392 -9.595 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.558 10.561 -11.300 1.00 0.00 H new ATOM 166 N ILE A 9 -0.477 12.509 -8.840 1.00 0.00 N ATOM 167 CA ILE A 9 0.957 12.734 -8.711 1.00 0.00 C ATOM 168 C ILE A 9 1.505 12.081 -7.447 1.00 0.00 C ATOM 169 O ILE A 9 2.368 11.207 -7.512 1.00 0.00 O ATOM 170 CB ILE A 9 1.291 14.237 -8.685 1.00 0.00 C ATOM 171 CG1 ILE A 9 0.653 14.945 -9.883 1.00 0.00 C ATOM 172 CG2 ILE A 9 2.798 14.445 -8.680 1.00 0.00 C ATOM 173 CD1 ILE A 9 0.848 16.445 -9.872 1.00 0.00 C ATOM 0 H ILE A 9 -1.048 13.343 -8.705 1.00 0.00 H new ATOM 0 HA ILE A 9 1.427 12.281 -9.584 1.00 0.00 H new ATOM 0 HB ILE A 9 0.882 14.669 -7.772 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.075 14.539 -10.802 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.415 14.726 -9.898 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.018 15.512 -8.662 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.228 13.971 -7.798 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.230 14.001 -9.577 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.370 16.880 -10.750 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.401 16.863 -8.970 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.914 16.673 -9.888 1.00 0.00 H new ATOM 185 N GLY A 10 0.996 12.510 -6.297 1.00 0.00 N ATOM 186 CA GLY A 10 1.445 11.955 -5.033 1.00 0.00 C ATOM 187 C GLY A 10 0.763 10.643 -4.702 1.00 0.00 C ATOM 188 O GLY A 10 0.717 10.233 -3.542 1.00 0.00 O ATOM 0 H GLY A 10 0.280 13.232 -6.217 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.523 11.801 -5.070 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.252 12.673 -4.236 1.00 0.00 H new ATOM 192 N LYS A 11 0.229 9.981 -5.723 1.00 0.00 N ATOM 193 CA LYS A 11 -0.455 8.707 -5.535 1.00 0.00 C ATOM 194 C LYS A 11 0.439 7.543 -5.950 1.00 0.00 C ATOM 195 O LYS A 11 1.136 7.612 -6.964 1.00 0.00 O ATOM 196 CB LYS A 11 -1.755 8.678 -6.343 1.00 0.00 C ATOM 197 CG LYS A 11 -2.747 7.634 -5.862 1.00 0.00 C ATOM 198 CD LYS A 11 -4.158 7.948 -6.332 1.00 0.00 C ATOM 199 CE LYS A 11 -4.763 9.101 -5.547 1.00 0.00 C ATOM 200 NZ LYS A 11 -6.167 9.376 -5.960 1.00 0.00 N ATOM 0 H LYS A 11 0.257 10.306 -6.689 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.690 8.603 -4.476 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.224 9.661 -6.297 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.518 8.487 -7.390 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.450 6.652 -6.230 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.727 7.586 -4.773 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.142 8.197 -7.393 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.785 7.063 -6.222 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.736 8.869 -4.482 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.159 9.997 -5.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.544 10.168 -5.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.190 9.622 -6.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.749 8.530 -5.797 1.00 0.00 H new ATOM 214 N LEU A 12 0.415 6.474 -5.163 1.00 0.00 N ATOM 215 CA LEU A 12 1.222 5.293 -5.449 1.00 0.00 C ATOM 216 C LEU A 12 0.347 4.049 -5.563 1.00 0.00 C ATOM 217 O LEU A 12 -0.176 3.551 -4.566 1.00 0.00 O ATOM 218 CB LEU A 12 2.273 5.093 -4.356 1.00 0.00 C ATOM 219 CG LEU A 12 3.472 4.219 -4.730 1.00 0.00 C ATOM 220 CD1 LEU A 12 4.301 4.886 -5.816 1.00 0.00 C ATOM 221 CD2 LEU A 12 4.327 3.934 -3.503 1.00 0.00 C ATOM 0 H LEU A 12 -0.155 6.400 -4.321 1.00 0.00 H new ATOM 0 HA LEU A 12 1.724 5.449 -6.404 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.643 6.072 -4.052 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.785 4.653 -3.486 1.00 0.00 H new ATOM 0 HG LEU A 12 3.099 3.271 -5.117 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.149 4.250 -6.069 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.685 5.038 -6.702 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.664 5.849 -5.457 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.175 3.311 -3.787 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.690 4.873 -3.086 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.729 3.413 -2.756 1.00 0.00 H new ATOM 233 N PHE A 13 0.193 3.550 -6.785 1.00 0.00 N ATOM 234 CA PHE A 13 -0.618 2.363 -7.030 1.00 0.00 C ATOM 235 C PHE A 13 0.216 1.094 -6.878 1.00 0.00 C ATOM 236 O PHE A 13 1.198 0.893 -7.594 1.00 0.00 O ATOM 237 CB PHE A 13 -1.232 2.419 -8.430 1.00 0.00 C ATOM 238 CG PHE A 13 -1.705 1.084 -8.931 1.00 0.00 C ATOM 239 CD1 PHE A 13 -0.826 0.211 -9.553 1.00 0.00 C ATOM 240 CD2 PHE A 13 -3.028 0.702 -8.779 1.00 0.00 C ATOM 241 CE1 PHE A 13 -1.260 -1.017 -10.015 1.00 0.00 C ATOM 242 CE2 PHE A 13 -3.467 -0.526 -9.239 1.00 0.00 C ATOM 243 CZ PHE A 13 -2.581 -1.387 -9.857 1.00 0.00 C ATOM 0 H PHE A 13 0.619 3.949 -7.621 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.419 2.341 -6.291 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.072 3.114 -8.422 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.494 2.819 -9.126 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.209 0.494 -9.678 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.725 1.371 -8.296 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.566 -1.687 -10.500 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.501 -0.812 -9.115 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.921 -2.347 -10.216 1.00 0.00 H new ATOM 253 N VAL A 14 -0.182 0.241 -5.940 1.00 0.00 N ATOM 254 CA VAL A 14 0.527 -1.009 -5.693 1.00 0.00 C ATOM 255 C VAL A 14 -0.007 -2.129 -6.580 1.00 0.00 C ATOM 256 O VAL A 14 -1.212 -2.373 -6.630 1.00 0.00 O ATOM 257 CB VAL A 14 0.413 -1.438 -4.219 1.00 0.00 C ATOM 258 CG1 VAL A 14 1.288 -2.651 -3.945 1.00 0.00 C ATOM 259 CG2 VAL A 14 0.783 -0.285 -3.299 1.00 0.00 C ATOM 0 H VAL A 14 -0.992 0.393 -5.338 1.00 0.00 H new ATOM 0 HA VAL A 14 1.575 -0.830 -5.931 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.622 -1.715 -4.019 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.194 -2.939 -2.898 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.971 -3.479 -4.579 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.328 -2.406 -4.162 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.697 -0.606 -2.261 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.809 0.025 -3.499 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.109 0.553 -3.477 1.00 0.00 H new ATOM 269 N GLY A 15 0.898 -2.807 -7.278 1.00 0.00 N ATOM 270 CA GLY A 15 0.499 -3.894 -8.153 1.00 0.00 C ATOM 271 C GLY A 15 1.157 -5.208 -7.783 1.00 0.00 C ATOM 272 O GLY A 15 2.252 -5.516 -8.253 1.00 0.00 O ATOM 0 H GLY A 15 1.901 -2.623 -7.253 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.584 -4.010 -8.113 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.754 -3.640 -9.182 1.00 0.00 H new ATOM 276 N GLY A 16 0.489 -5.986 -6.937 1.00 0.00 N ATOM 277 CA GLY A 16 1.032 -7.264 -6.517 1.00 0.00 C ATOM 278 C GLY A 16 0.776 -7.550 -5.051 1.00 0.00 C ATOM 279 O GLY A 16 1.587 -8.195 -4.385 1.00 0.00 O ATOM 0 H GLY A 16 -0.419 -5.754 -6.535 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.592 -8.058 -7.121 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.106 -7.278 -6.704 1.00 0.00 H new ATOM 283 N LEU A 17 -0.354 -7.067 -4.544 1.00 0.00 N ATOM 284 CA LEU A 17 -0.714 -7.273 -3.146 1.00 0.00 C ATOM 285 C LEU A 17 -1.231 -8.690 -2.919 1.00 0.00 C ATOM 286 O LEU A 17 -1.509 -9.419 -3.871 1.00 0.00 O ATOM 287 CB LEU A 17 -1.774 -6.257 -2.717 1.00 0.00 C ATOM 288 CG LEU A 17 -1.302 -4.808 -2.586 1.00 0.00 C ATOM 289 CD1 LEU A 17 -2.491 -3.866 -2.482 1.00 0.00 C ATOM 290 CD2 LEU A 17 -0.388 -4.653 -1.379 1.00 0.00 C ATOM 0 H LEU A 17 -1.036 -6.530 -5.080 1.00 0.00 H new ATOM 0 HA LEU A 17 0.182 -7.132 -2.542 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.591 -6.288 -3.438 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.184 -6.573 -1.757 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.737 -4.547 -3.481 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.135 -2.840 -2.389 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.107 -3.957 -3.377 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.085 -4.125 -1.605 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.061 -3.616 -1.301 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.929 -4.932 -0.475 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.482 -5.299 -1.496 1.00 0.00 H new ATOM 302 N ASP A 18 -1.358 -9.072 -1.653 1.00 0.00 N ATOM 303 CA ASP A 18 -1.844 -10.401 -1.301 1.00 0.00 C ATOM 304 C ASP A 18 -3.151 -10.312 -0.518 1.00 0.00 C ATOM 305 O ASP A 18 -3.327 -9.423 0.315 1.00 0.00 O ATOM 306 CB ASP A 18 -0.794 -11.151 -0.480 1.00 0.00 C ATOM 307 CG ASP A 18 -1.042 -12.646 -0.450 1.00 0.00 C ATOM 308 OD1 ASP A 18 -1.782 -13.143 -1.325 1.00 0.00 O ATOM 309 OD2 ASP A 18 -0.496 -13.320 0.449 1.00 0.00 O ATOM 0 H ASP A 18 -1.131 -8.480 -0.854 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.031 -10.949 -2.225 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.195 -10.958 -0.897 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.791 -10.766 0.540 1.00 0.00 H new ATOM 314 N TRP A 19 -4.063 -11.237 -0.793 1.00 0.00 N ATOM 315 CA TRP A 19 -5.354 -11.261 -0.115 1.00 0.00 C ATOM 316 C TRP A 19 -5.186 -11.042 1.384 1.00 0.00 C ATOM 317 O TRP A 19 -6.101 -10.567 2.057 1.00 0.00 O ATOM 318 CB TRP A 19 -6.063 -12.592 -0.372 1.00 0.00 C ATOM 319 CG TRP A 19 -5.210 -13.787 -0.069 1.00 0.00 C ATOM 320 CD1 TRP A 19 -4.387 -14.448 -0.936 1.00 0.00 C ATOM 321 CD2 TRP A 19 -5.099 -14.464 1.188 1.00 0.00 C ATOM 322 NE1 TRP A 19 -3.771 -15.495 -0.294 1.00 0.00 N ATOM 323 CE2 TRP A 19 -4.190 -15.525 1.010 1.00 0.00 C ATOM 324 CE3 TRP A 19 -5.676 -14.276 2.446 1.00 0.00 C ATOM 325 CZ2 TRP A 19 -3.848 -16.394 2.043 1.00 0.00 C ATOM 326 CZ3 TRP A 19 -5.337 -15.138 3.471 1.00 0.00 C ATOM 327 CH2 TRP A 19 -4.429 -16.186 3.265 1.00 0.00 C ATOM 0 H TRP A 19 -3.933 -11.980 -1.480 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.962 -10.450 -0.516 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.968 -12.637 0.235 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.376 -12.633 -1.415 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -4.242 -14.186 -1.974 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -3.109 -16.144 -0.719 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.375 -13.470 2.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.150 -17.203 1.886 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.779 -15.002 4.447 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -4.183 -16.842 4.087 1.00 0.00 H new ATOM 338 N SER A 20 -4.012 -11.390 1.901 1.00 0.00 N ATOM 339 CA SER A 20 -3.727 -11.233 3.322 1.00 0.00 C ATOM 340 C SER A 20 -3.378 -9.785 3.650 1.00 0.00 C ATOM 341 O SER A 20 -3.927 -9.196 4.582 1.00 0.00 O ATOM 342 CB SER A 20 -2.577 -12.153 3.737 1.00 0.00 C ATOM 343 OG SER A 20 -2.209 -11.933 5.088 1.00 0.00 O ATOM 0 H SER A 20 -3.243 -11.782 1.357 1.00 0.00 H new ATOM 0 HA SER A 20 -4.623 -11.507 3.879 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.873 -13.193 3.602 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.717 -11.980 3.090 1.00 0.00 H new ATOM 0 HG SER A 20 -1.473 -12.534 5.329 1.00 0.00 H new ATOM 349 N THR A 21 -2.458 -9.215 2.877 1.00 0.00 N ATOM 350 CA THR A 21 -2.034 -7.836 3.085 1.00 0.00 C ATOM 351 C THR A 21 -3.189 -6.973 3.578 1.00 0.00 C ATOM 352 O THR A 21 -4.305 -7.057 3.063 1.00 0.00 O ATOM 353 CB THR A 21 -1.466 -7.222 1.791 1.00 0.00 C ATOM 354 OG1 THR A 21 -0.464 -8.084 1.239 1.00 0.00 O ATOM 355 CG2 THR A 21 -0.869 -5.849 2.060 1.00 0.00 C ATOM 0 H THR A 21 -1.993 -9.687 2.102 1.00 0.00 H new ATOM 0 HA THR A 21 -1.251 -7.858 3.843 1.00 0.00 H new ATOM 0 HB THR A 21 -2.283 -7.112 1.078 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.105 -7.573 0.626 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.474 -5.436 1.132 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.641 -5.187 2.453 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.063 -5.939 2.789 1.00 0.00 H new ATOM 363 N THR A 22 -2.916 -6.142 4.579 1.00 0.00 N ATOM 364 CA THR A 22 -3.934 -5.263 5.143 1.00 0.00 C ATOM 365 C THR A 22 -3.577 -3.798 4.923 1.00 0.00 C ATOM 366 O THR A 22 -2.413 -3.458 4.712 1.00 0.00 O ATOM 367 CB THR A 22 -4.120 -5.514 6.651 1.00 0.00 C ATOM 368 OG1 THR A 22 -2.859 -5.417 7.323 1.00 0.00 O ATOM 369 CG2 THR A 22 -4.728 -6.886 6.900 1.00 0.00 C ATOM 0 H THR A 22 -1.998 -6.059 5.016 1.00 0.00 H new ATOM 0 HA THR A 22 -4.868 -5.488 4.627 1.00 0.00 H new ATOM 0 HB THR A 22 -4.799 -4.756 7.042 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.986 -5.576 8.282 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.850 -7.041 7.972 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.701 -6.947 6.412 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.070 -7.655 6.495 1.00 0.00 H new ATOM 377 N GLN A 23 -4.586 -2.934 4.975 1.00 0.00 N ATOM 378 CA GLN A 23 -4.377 -1.504 4.782 1.00 0.00 C ATOM 379 C GLN A 23 -3.532 -0.920 5.909 1.00 0.00 C ATOM 380 O GLN A 23 -2.684 -0.058 5.679 1.00 0.00 O ATOM 381 CB GLN A 23 -5.721 -0.776 4.706 1.00 0.00 C ATOM 382 CG GLN A 23 -6.263 -0.647 3.292 1.00 0.00 C ATOM 383 CD GLN A 23 -7.615 0.038 3.247 1.00 0.00 C ATOM 384 OE1 GLN A 23 -7.859 1.005 3.968 1.00 0.00 O ATOM 385 NE2 GLN A 23 -8.504 -0.463 2.396 1.00 0.00 N ATOM 0 H GLN A 23 -5.555 -3.199 5.149 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.843 -1.364 3.842 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.449 -1.309 5.318 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.611 0.219 5.136 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.554 -0.084 2.685 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.347 -1.638 2.847 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.259 -1.266 1.817 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.431 -0.044 2.322 1.00 0.00 H new ATOM 394 N GLU A 24 -3.770 -1.395 7.128 1.00 0.00 N ATOM 395 CA GLU A 24 -3.030 -0.918 8.291 1.00 0.00 C ATOM 396 C GLU A 24 -1.527 -1.075 8.082 1.00 0.00 C ATOM 397 O GLU A 24 -0.791 -0.090 8.013 1.00 0.00 O ATOM 398 CB GLU A 24 -3.464 -1.679 9.546 1.00 0.00 C ATOM 399 CG GLU A 24 -4.663 -1.063 10.247 1.00 0.00 C ATOM 400 CD GLU A 24 -4.275 0.056 11.193 1.00 0.00 C ATOM 401 OE1 GLU A 24 -3.139 0.025 11.713 1.00 0.00 O ATOM 402 OE2 GLU A 24 -5.105 0.962 11.414 1.00 0.00 O ATOM 0 H GLU A 24 -4.468 -2.109 7.336 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.252 0.141 8.422 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.702 -2.707 9.273 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.627 -1.720 10.243 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.357 -0.678 9.500 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.191 -1.837 10.804 1.00 0.00 H new ATOM 409 N THR A 25 -1.076 -2.322 7.981 1.00 0.00 N ATOM 410 CA THR A 25 0.339 -2.610 7.782 1.00 0.00 C ATOM 411 C THR A 25 0.874 -1.902 6.543 1.00 0.00 C ATOM 412 O THR A 25 2.021 -1.454 6.518 1.00 0.00 O ATOM 413 CB THR A 25 0.590 -4.123 7.644 1.00 0.00 C ATOM 414 OG1 THR A 25 0.137 -4.804 8.820 1.00 0.00 O ATOM 415 CG2 THR A 25 2.068 -4.408 7.425 1.00 0.00 C ATOM 0 H THR A 25 -1.671 -3.149 8.034 1.00 0.00 H new ATOM 0 HA THR A 25 0.864 -2.241 8.663 1.00 0.00 H new ATOM 0 HB THR A 25 0.034 -4.484 6.779 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.299 -5.766 8.724 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.221 -5.483 7.330 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.403 -3.912 6.514 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.640 -4.033 8.274 1.00 0.00 H new ATOM 423 N LEU A 26 0.037 -1.804 5.515 1.00 0.00 N ATOM 424 CA LEU A 26 0.427 -1.149 4.271 1.00 0.00 C ATOM 425 C LEU A 26 0.881 0.284 4.529 1.00 0.00 C ATOM 426 O LEU A 26 1.878 0.740 3.969 1.00 0.00 O ATOM 427 CB LEU A 26 -0.739 -1.156 3.282 1.00 0.00 C ATOM 428 CG LEU A 26 -0.406 -0.739 1.849 1.00 0.00 C ATOM 429 CD1 LEU A 26 0.620 -1.683 1.243 1.00 0.00 C ATOM 430 CD2 LEU A 26 -1.667 -0.701 0.997 1.00 0.00 C ATOM 0 H LEU A 26 -0.915 -2.170 5.519 1.00 0.00 H new ATOM 0 HA LEU A 26 1.262 -1.703 3.843 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.163 -2.160 3.258 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.515 -0.491 3.661 1.00 0.00 H new ATOM 0 HG LEU A 26 0.022 0.263 1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.844 -1.370 0.223 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.532 -1.660 1.839 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.220 -2.697 1.232 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.411 -0.402 -0.019 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.125 -1.690 0.980 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.370 0.017 1.420 1.00 0.00 H new ATOM 442 N ARG A 27 0.145 0.988 5.382 1.00 0.00 N ATOM 443 CA ARG A 27 0.473 2.369 5.715 1.00 0.00 C ATOM 444 C ARG A 27 1.932 2.493 6.144 1.00 0.00 C ATOM 445 O ARG A 27 2.746 3.097 5.445 1.00 0.00 O ATOM 446 CB ARG A 27 -0.442 2.879 6.830 1.00 0.00 C ATOM 447 CG ARG A 27 -1.748 3.469 6.324 1.00 0.00 C ATOM 448 CD ARG A 27 -2.869 3.293 7.337 1.00 0.00 C ATOM 449 NE ARG A 27 -2.943 4.414 8.271 1.00 0.00 N ATOM 450 CZ ARG A 27 -3.825 4.487 9.262 1.00 0.00 C ATOM 451 NH1 ARG A 27 -4.703 3.511 9.446 1.00 0.00 N ATOM 452 NH2 ARG A 27 -3.830 5.539 10.070 1.00 0.00 N ATOM 0 H ARG A 27 -0.682 0.625 5.855 1.00 0.00 H new ATOM 0 HA ARG A 27 0.321 2.977 4.823 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.664 2.057 7.511 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.089 3.636 7.407 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.611 4.529 6.112 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.026 2.989 5.385 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.819 3.195 6.813 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.714 2.368 7.892 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.282 5.182 8.156 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.703 2.701 8.826 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.379 3.570 10.208 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.157 6.292 9.931 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.507 5.595 10.831 1.00 0.00 H new ATOM 466 N SER A 28 2.255 1.918 7.298 1.00 0.00 N ATOM 467 CA SER A 28 3.615 1.968 7.822 1.00 0.00 C ATOM 468 C SER A 28 4.625 1.560 6.754 1.00 0.00 C ATOM 469 O SER A 28 5.539 2.317 6.427 1.00 0.00 O ATOM 470 CB SER A 28 3.748 1.053 9.041 1.00 0.00 C ATOM 471 OG SER A 28 3.307 1.706 10.219 1.00 0.00 O ATOM 0 H SER A 28 1.594 1.412 7.888 1.00 0.00 H new ATOM 0 HA SER A 28 3.825 2.995 8.122 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.165 0.146 8.884 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.788 0.747 9.158 1.00 0.00 H new ATOM 0 HG SER A 28 3.400 1.100 10.983 1.00 0.00 H new ATOM 477 N TYR A 29 4.452 0.359 6.213 1.00 0.00 N ATOM 478 CA TYR A 29 5.348 -0.152 5.183 1.00 0.00 C ATOM 479 C TYR A 29 5.775 0.961 4.231 1.00 0.00 C ATOM 480 O TYR A 29 6.949 1.075 3.877 1.00 0.00 O ATOM 481 CB TYR A 29 4.670 -1.276 4.399 1.00 0.00 C ATOM 482 CG TYR A 29 5.468 -1.749 3.205 1.00 0.00 C ATOM 483 CD1 TYR A 29 6.592 -2.549 3.368 1.00 0.00 C ATOM 484 CD2 TYR A 29 5.097 -1.396 1.913 1.00 0.00 C ATOM 485 CE1 TYR A 29 7.324 -2.983 2.280 1.00 0.00 C ATOM 486 CE2 TYR A 29 5.823 -1.825 0.819 1.00 0.00 C ATOM 487 CZ TYR A 29 6.936 -2.618 1.008 1.00 0.00 C ATOM 488 OH TYR A 29 7.662 -3.049 -0.079 1.00 0.00 O ATOM 0 H TYR A 29 3.699 -0.279 6.471 1.00 0.00 H new ATOM 0 HA TYR A 29 6.237 -0.546 5.675 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.497 -2.120 5.067 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.693 -0.932 4.059 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.899 -2.837 4.363 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.226 -0.776 1.762 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.195 -3.605 2.425 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.521 -1.541 -0.178 1.00 0.00 H new ATOM 0 HH TYR A 29 8.073 -2.279 -0.524 1.00 0.00 H new ATOM 498 N PHE A 30 4.813 1.782 3.821 1.00 0.00 N ATOM 499 CA PHE A 30 5.088 2.887 2.910 1.00 0.00 C ATOM 500 C PHE A 30 5.460 4.149 3.683 1.00 0.00 C ATOM 501 O PHE A 30 6.128 5.038 3.155 1.00 0.00 O ATOM 502 CB PHE A 30 3.871 3.158 2.023 1.00 0.00 C ATOM 503 CG PHE A 30 3.827 2.305 0.788 1.00 0.00 C ATOM 504 CD1 PHE A 30 4.816 2.409 -0.177 1.00 0.00 C ATOM 505 CD2 PHE A 30 2.797 1.399 0.592 1.00 0.00 C ATOM 506 CE1 PHE A 30 4.779 1.625 -1.315 1.00 0.00 C ATOM 507 CE2 PHE A 30 2.755 0.612 -0.544 1.00 0.00 C ATOM 508 CZ PHE A 30 3.746 0.726 -1.499 1.00 0.00 C ATOM 0 H PHE A 30 3.837 1.703 4.105 1.00 0.00 H new ATOM 0 HA PHE A 30 5.932 2.606 2.281 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.964 2.990 2.603 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.872 4.208 1.730 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.625 3.111 -0.038 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.018 1.307 1.335 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.556 1.715 -2.059 1.00 0.00 H new ATOM 0 HE2 PHE A 30 1.948 -0.091 -0.684 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.714 0.114 -2.388 1.00 0.00 H new ATOM 518 N SER A 31 5.023 4.219 4.936 1.00 0.00 N ATOM 519 CA SER A 31 5.305 5.374 5.781 1.00 0.00 C ATOM 520 C SER A 31 6.809 5.578 5.935 1.00 0.00 C ATOM 521 O SER A 31 7.294 6.709 5.949 1.00 0.00 O ATOM 522 CB SER A 31 4.659 5.196 7.156 1.00 0.00 C ATOM 523 OG SER A 31 5.505 4.465 8.026 1.00 0.00 O ATOM 0 H SER A 31 4.472 3.490 5.389 1.00 0.00 H new ATOM 0 HA SER A 31 4.883 6.257 5.301 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.443 6.173 7.589 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.706 4.677 7.049 1.00 0.00 H new ATOM 0 HG SER A 31 5.810 3.649 7.577 1.00 0.00 H new ATOM 529 N GLN A 32 7.541 4.474 6.052 1.00 0.00 N ATOM 530 CA GLN A 32 8.990 4.532 6.207 1.00 0.00 C ATOM 531 C GLN A 32 9.628 5.325 5.071 1.00 0.00 C ATOM 532 O GLN A 32 10.683 5.936 5.243 1.00 0.00 O ATOM 533 CB GLN A 32 9.576 3.120 6.250 1.00 0.00 C ATOM 534 CG GLN A 32 8.956 2.172 5.236 1.00 0.00 C ATOM 535 CD GLN A 32 9.924 1.104 4.768 1.00 0.00 C ATOM 536 OE1 GLN A 32 11.076 1.393 4.441 1.00 0.00 O ATOM 537 NE2 GLN A 32 9.462 -0.140 4.733 1.00 0.00 N ATOM 0 H GLN A 32 7.155 3.530 6.042 1.00 0.00 H new ATOM 0 HA GLN A 32 9.209 5.038 7.147 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.650 3.176 6.073 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.439 2.709 7.250 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.081 1.695 5.678 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.608 2.743 4.376 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.501 -0.335 5.013 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.068 -0.901 4.426 1.00 0.00 H new ATOM 546 N TYR A 33 8.981 5.311 3.910 1.00 0.00 N ATOM 547 CA TYR A 33 9.487 6.026 2.745 1.00 0.00 C ATOM 548 C TYR A 33 8.912 7.438 2.681 1.00 0.00 C ATOM 549 O TYR A 33 9.651 8.419 2.604 1.00 0.00 O ATOM 550 CB TYR A 33 9.142 5.265 1.464 1.00 0.00 C ATOM 551 CG TYR A 33 9.775 3.894 1.386 1.00 0.00 C ATOM 552 CD1 TYR A 33 9.131 2.780 1.911 1.00 0.00 C ATOM 553 CD2 TYR A 33 11.016 3.712 0.789 1.00 0.00 C ATOM 554 CE1 TYR A 33 9.705 1.525 1.843 1.00 0.00 C ATOM 555 CE2 TYR A 33 11.597 2.461 0.715 1.00 0.00 C ATOM 556 CZ TYR A 33 10.938 1.371 1.243 1.00 0.00 C ATOM 557 OH TYR A 33 11.514 0.123 1.173 1.00 0.00 O ATOM 0 H TYR A 33 8.105 4.812 3.751 1.00 0.00 H new ATOM 0 HA TYR A 33 10.571 6.098 2.837 1.00 0.00 H new ATOM 0 HB2 TYR A 33 8.059 5.161 1.394 1.00 0.00 H new ATOM 0 HB3 TYR A 33 9.462 5.853 0.604 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.165 2.897 2.380 1.00 0.00 H new ATOM 0 HD2 TYR A 33 11.536 4.564 0.375 1.00 0.00 H new ATOM 0 HE1 TYR A 33 9.192 0.670 2.257 1.00 0.00 H new ATOM 0 HE2 TYR A 33 12.562 2.337 0.246 1.00 0.00 H new ATOM 0 HH TYR A 33 10.812 -0.559 1.129 1.00 0.00 H new ATOM 567 N GLY A 34 7.586 7.532 2.714 1.00 0.00 N ATOM 568 CA GLY A 34 6.933 8.827 2.660 1.00 0.00 C ATOM 569 C GLY A 34 5.726 8.906 3.573 1.00 0.00 C ATOM 570 O GLY A 34 5.035 7.911 3.786 1.00 0.00 O ATOM 0 H GLY A 34 6.953 6.735 2.777 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.647 9.602 2.939 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.624 9.032 1.635 1.00 0.00 H new ATOM 574 N GLU A 35 5.472 10.094 4.115 1.00 0.00 N ATOM 575 CA GLU A 35 4.341 10.297 5.012 1.00 0.00 C ATOM 576 C GLU A 35 3.037 9.860 4.352 1.00 0.00 C ATOM 577 O GLU A 35 2.465 10.587 3.540 1.00 0.00 O ATOM 578 CB GLU A 35 4.248 11.767 5.426 1.00 0.00 C ATOM 579 CG GLU A 35 2.911 12.142 6.044 1.00 0.00 C ATOM 580 CD GLU A 35 3.027 13.283 7.036 1.00 0.00 C ATOM 581 OE1 GLU A 35 4.147 13.528 7.530 1.00 0.00 O ATOM 582 OE2 GLU A 35 1.997 13.931 7.318 1.00 0.00 O ATOM 0 H GLU A 35 6.034 10.929 3.948 1.00 0.00 H new ATOM 0 HA GLU A 35 4.501 9.686 5.900 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.043 11.986 6.139 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.423 12.394 4.552 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.215 12.422 5.253 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.490 11.271 6.545 1.00 0.00 H new ATOM 589 N VAL A 36 2.573 8.666 4.706 1.00 0.00 N ATOM 590 CA VAL A 36 1.336 8.130 4.149 1.00 0.00 C ATOM 591 C VAL A 36 0.131 8.946 4.603 1.00 0.00 C ATOM 592 O VAL A 36 -0.112 9.102 5.800 1.00 0.00 O ATOM 593 CB VAL A 36 1.129 6.659 4.554 1.00 0.00 C ATOM 594 CG1 VAL A 36 -0.184 6.131 3.995 1.00 0.00 C ATOM 595 CG2 VAL A 36 2.298 5.808 4.083 1.00 0.00 C ATOM 0 H VAL A 36 3.035 8.051 5.376 1.00 0.00 H new ATOM 0 HA VAL A 36 1.424 8.191 3.064 1.00 0.00 H new ATOM 0 HB VAL A 36 1.082 6.603 5.642 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.313 5.090 4.291 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.011 6.725 4.385 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.170 6.199 2.907 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.135 4.771 4.378 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.378 5.868 2.998 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.220 6.173 4.536 1.00 0.00 H new ATOM 605 N VAL A 37 -0.624 9.464 3.639 1.00 0.00 N ATOM 606 CA VAL A 37 -1.806 10.262 3.940 1.00 0.00 C ATOM 607 C VAL A 37 -3.067 9.406 3.921 1.00 0.00 C ATOM 608 O VAL A 37 -3.941 9.550 4.776 1.00 0.00 O ATOM 609 CB VAL A 37 -1.971 11.420 2.938 1.00 0.00 C ATOM 610 CG1 VAL A 37 -2.863 12.507 3.519 1.00 0.00 C ATOM 611 CG2 VAL A 37 -0.613 11.986 2.550 1.00 0.00 C ATOM 0 H VAL A 37 -0.438 9.345 2.643 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.664 10.673 4.940 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.449 11.033 2.038 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.968 13.316 2.797 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -3.845 12.091 3.742 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -2.416 12.894 4.435 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.748 12.803 1.842 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.106 12.358 3.440 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.010 11.203 2.090 1.00 0.00 H new ATOM 621 N ASP A 38 -3.155 8.513 2.941 1.00 0.00 N ATOM 622 CA ASP A 38 -4.308 7.630 2.811 1.00 0.00 C ATOM 623 C ASP A 38 -3.940 6.363 2.047 1.00 0.00 C ATOM 624 O ASP A 38 -3.434 6.427 0.926 1.00 0.00 O ATOM 625 CB ASP A 38 -5.454 8.354 2.101 1.00 0.00 C ATOM 626 CG ASP A 38 -6.816 7.858 2.545 1.00 0.00 C ATOM 627 OD1 ASP A 38 -6.929 7.386 3.695 1.00 0.00 O ATOM 628 OD2 ASP A 38 -7.768 7.941 1.741 1.00 0.00 O ATOM 0 H ASP A 38 -2.441 8.382 2.225 1.00 0.00 H new ATOM 0 HA ASP A 38 -4.632 7.347 3.813 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.379 9.424 2.295 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.354 8.218 1.024 1.00 0.00 H new ATOM 633 N CYS A 39 -4.195 5.213 2.661 1.00 0.00 N ATOM 634 CA CYS A 39 -3.888 3.930 2.039 1.00 0.00 C ATOM 635 C CYS A 39 -5.167 3.196 1.646 1.00 0.00 C ATOM 636 O CYS A 39 -6.142 3.182 2.397 1.00 0.00 O ATOM 637 CB CYS A 39 -3.061 3.063 2.990 1.00 0.00 C ATOM 638 SG CYS A 39 -4.049 2.028 4.094 1.00 0.00 S ATOM 0 H CYS A 39 -4.613 5.143 3.589 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.308 4.122 1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.403 2.423 2.402 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.422 3.710 3.591 1.00 0.00 H new ATOM 0 HG CYS A 39 -3.270 1.204 4.729 1.00 0.00 H new ATOM 644 N VAL A 40 -5.155 2.589 0.464 1.00 0.00 N ATOM 645 CA VAL A 40 -6.314 1.854 -0.029 1.00 0.00 C ATOM 646 C VAL A 40 -5.909 0.484 -0.563 1.00 0.00 C ATOM 647 O VAL A 40 -4.847 0.331 -1.167 1.00 0.00 O ATOM 648 CB VAL A 40 -7.039 2.632 -1.143 1.00 0.00 C ATOM 649 CG1 VAL A 40 -8.288 1.887 -1.589 1.00 0.00 C ATOM 650 CG2 VAL A 40 -7.386 4.036 -0.672 1.00 0.00 C ATOM 0 H VAL A 40 -4.356 2.591 -0.170 1.00 0.00 H new ATOM 0 HA VAL A 40 -6.991 1.727 0.816 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.370 2.715 -1.999 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.787 2.452 -2.376 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -8.009 0.904 -1.969 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -8.964 1.771 -0.742 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.898 4.572 -1.471 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -8.037 3.977 0.200 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.472 4.567 -0.407 1.00 0.00 H new ATOM 660 N ILE A 41 -6.762 -0.509 -0.335 1.00 0.00 N ATOM 661 CA ILE A 41 -6.494 -1.866 -0.794 1.00 0.00 C ATOM 662 C ILE A 41 -7.717 -2.466 -1.480 1.00 0.00 C ATOM 663 O ILE A 41 -8.657 -2.907 -0.821 1.00 0.00 O ATOM 664 CB ILE A 41 -6.073 -2.781 0.371 1.00 0.00 C ATOM 665 CG1 ILE A 41 -4.698 -2.369 0.901 1.00 0.00 C ATOM 666 CG2 ILE A 41 -6.060 -4.235 -0.076 1.00 0.00 C ATOM 667 CD1 ILE A 41 -4.100 -3.364 1.870 1.00 0.00 C ATOM 0 H ILE A 41 -7.644 -0.399 0.165 1.00 0.00 H new ATOM 0 HA ILE A 41 -5.674 -1.801 -1.509 1.00 0.00 H new ATOM 0 HB ILE A 41 -6.799 -2.675 1.177 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.017 -2.240 0.060 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.783 -1.401 1.394 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -5.761 -4.869 0.758 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -7.057 -4.522 -0.410 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -5.353 -4.357 -0.897 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.126 -3.006 2.204 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.760 -3.476 2.730 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.982 -4.328 1.375 1.00 0.00 H new ATOM 679 N MET A 42 -7.696 -2.479 -2.809 1.00 0.00 N ATOM 680 CA MET A 42 -8.801 -3.028 -3.585 1.00 0.00 C ATOM 681 C MET A 42 -9.083 -4.473 -3.185 1.00 0.00 C ATOM 682 O MET A 42 -8.170 -5.296 -3.109 1.00 0.00 O ATOM 683 CB MET A 42 -8.490 -2.953 -5.081 1.00 0.00 C ATOM 684 CG MET A 42 -8.158 -1.550 -5.563 1.00 0.00 C ATOM 685 SD MET A 42 -9.612 -0.488 -5.664 1.00 0.00 S ATOM 686 CE MET A 42 -9.517 0.366 -4.093 1.00 0.00 C ATOM 0 H MET A 42 -6.926 -2.116 -3.370 1.00 0.00 H new ATOM 0 HA MET A 42 -9.689 -2.432 -3.375 1.00 0.00 H new ATOM 0 HB2 MET A 42 -7.651 -3.613 -5.303 1.00 0.00 H new ATOM 0 HB3 MET A 42 -9.347 -3.328 -5.641 1.00 0.00 H new ATOM 0 HG2 MET A 42 -7.431 -1.100 -4.887 1.00 0.00 H new ATOM 0 HG3 MET A 42 -7.687 -1.609 -6.544 1.00 0.00 H new ATOM 0 HE1 MET A 42 -10.523 0.591 -3.740 1.00 0.00 H new ATOM 0 HE2 MET A 42 -9.010 -0.267 -3.365 1.00 0.00 H new ATOM 0 HE3 MET A 42 -8.959 1.294 -4.217 1.00 0.00 H new ATOM 696 N LYS A 43 -10.351 -4.775 -2.929 1.00 0.00 N ATOM 697 CA LYS A 43 -10.753 -6.120 -2.537 1.00 0.00 C ATOM 698 C LYS A 43 -11.811 -6.671 -3.488 1.00 0.00 C ATOM 699 O LYS A 43 -12.224 -5.994 -4.430 1.00 0.00 O ATOM 700 CB LYS A 43 -11.292 -6.117 -1.104 1.00 0.00 C ATOM 701 CG LYS A 43 -10.228 -6.383 -0.053 1.00 0.00 C ATOM 702 CD LYS A 43 -10.559 -5.697 1.261 1.00 0.00 C ATOM 703 CE LYS A 43 -9.353 -5.656 2.188 1.00 0.00 C ATOM 704 NZ LYS A 43 -8.971 -7.015 2.662 1.00 0.00 N ATOM 0 H LYS A 43 -11.119 -4.106 -2.986 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.874 -6.763 -2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -11.757 -5.152 -0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -12.073 -6.872 -1.017 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -10.136 -7.457 0.109 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -9.262 -6.031 -0.415 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -10.904 -4.682 1.066 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.378 -6.223 1.751 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.510 -5.203 1.667 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -9.576 -5.022 3.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -8.146 -6.944 3.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -9.767 -7.438 3.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.734 -7.614 1.845 1.00 0.00 H new ATOM 718 N ASP A 44 -12.247 -7.900 -3.234 1.00 0.00 N ATOM 719 CA ASP A 44 -13.259 -8.540 -4.066 1.00 0.00 C ATOM 720 C ASP A 44 -14.659 -8.086 -3.664 1.00 0.00 C ATOM 721 O ASP A 44 -14.828 -7.331 -2.706 1.00 0.00 O ATOM 722 CB ASP A 44 -13.152 -10.061 -3.957 1.00 0.00 C ATOM 723 CG ASP A 44 -13.889 -10.775 -5.073 1.00 0.00 C ATOM 724 OD1 ASP A 44 -13.860 -10.276 -6.217 1.00 0.00 O ATOM 725 OD2 ASP A 44 -14.496 -11.833 -4.802 1.00 0.00 O ATOM 0 H ASP A 44 -11.915 -8.473 -2.458 1.00 0.00 H new ATOM 0 HA ASP A 44 -13.084 -8.245 -5.100 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -12.101 -10.351 -3.976 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -13.554 -10.383 -2.996 1.00 0.00 H new ATOM 730 N LYS A 45 -15.661 -8.550 -4.403 1.00 0.00 N ATOM 731 CA LYS A 45 -17.047 -8.193 -4.126 1.00 0.00 C ATOM 732 C LYS A 45 -17.734 -9.278 -3.303 1.00 0.00 C ATOM 733 O LYS A 45 -18.620 -8.993 -2.496 1.00 0.00 O ATOM 734 CB LYS A 45 -17.809 -7.970 -5.434 1.00 0.00 C ATOM 735 CG LYS A 45 -17.949 -9.224 -6.278 1.00 0.00 C ATOM 736 CD LYS A 45 -18.504 -8.910 -7.657 1.00 0.00 C ATOM 737 CE LYS A 45 -19.300 -10.078 -8.217 1.00 0.00 C ATOM 738 NZ LYS A 45 -20.097 -9.684 -9.412 1.00 0.00 N ATOM 0 H LYS A 45 -15.539 -9.175 -5.200 1.00 0.00 H new ATOM 0 HA LYS A 45 -17.050 -7.268 -3.549 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -18.802 -7.584 -5.205 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -17.296 -7.205 -6.017 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -16.977 -9.707 -6.378 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -18.606 -9.932 -5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -19.141 -8.027 -7.601 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -17.684 -8.669 -8.334 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -18.619 -10.886 -8.485 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -19.967 -10.465 -7.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -20.625 -10.508 -9.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -20.764 -8.930 -9.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -19.458 -9.338 -10.157 1.00 0.00 H new ATOM 752 N THR A 46 -17.319 -10.524 -3.511 1.00 0.00 N ATOM 753 CA THR A 46 -17.894 -11.651 -2.788 1.00 0.00 C ATOM 754 C THR A 46 -16.995 -12.082 -1.636 1.00 0.00 C ATOM 755 O THR A 46 -17.457 -12.270 -0.510 1.00 0.00 O ATOM 756 CB THR A 46 -18.127 -12.855 -3.720 1.00 0.00 C ATOM 757 OG1 THR A 46 -19.275 -13.594 -3.288 1.00 0.00 O ATOM 758 CG2 THR A 46 -16.910 -13.767 -3.742 1.00 0.00 C ATOM 0 H THR A 46 -16.587 -10.778 -4.174 1.00 0.00 H new ATOM 0 HA THR A 46 -18.852 -11.316 -2.391 1.00 0.00 H new ATOM 0 HB THR A 46 -18.296 -12.478 -4.728 1.00 0.00 H new ATOM 0 HG1 THR A 46 -19.417 -14.357 -3.887 1.00 0.00 H new ATOM 0 HG21 THR A 46 -17.099 -14.610 -4.407 1.00 0.00 H new ATOM 0 HG22 THR A 46 -16.044 -13.210 -4.099 1.00 0.00 H new ATOM 0 HG23 THR A 46 -16.714 -14.136 -2.735 1.00 0.00 H new ATOM 766 N THR A 47 -15.706 -12.238 -1.923 1.00 0.00 N ATOM 767 CA THR A 47 -14.741 -12.647 -0.910 1.00 0.00 C ATOM 768 C THR A 47 -14.189 -11.442 -0.158 1.00 0.00 C ATOM 769 O THR A 47 -13.614 -11.582 0.921 1.00 0.00 O ATOM 770 CB THR A 47 -13.570 -13.430 -1.533 1.00 0.00 C ATOM 771 OG1 THR A 47 -14.070 -14.435 -2.421 1.00 0.00 O ATOM 772 CG2 THR A 47 -12.717 -14.078 -0.453 1.00 0.00 C ATOM 0 H THR A 47 -15.306 -12.087 -2.849 1.00 0.00 H new ATOM 0 HA THR A 47 -15.271 -13.295 -0.212 1.00 0.00 H new ATOM 0 HB THR A 47 -12.949 -12.729 -2.092 1.00 0.00 H new ATOM 0 HG1 THR A 47 -13.319 -14.927 -2.814 1.00 0.00 H new ATOM 0 HG21 THR A 47 -11.896 -14.625 -0.917 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.314 -13.307 0.203 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.329 -14.767 0.130 1.00 0.00 H new ATOM 780 N ASN A 48 -14.368 -10.257 -0.734 1.00 0.00 N ATOM 781 CA ASN A 48 -13.887 -9.027 -0.117 1.00 0.00 C ATOM 782 C ASN A 48 -12.428 -9.165 0.307 1.00 0.00 C ATOM 783 O ASN A 48 -12.033 -8.684 1.369 1.00 0.00 O ATOM 784 CB ASN A 48 -14.750 -8.668 1.095 1.00 0.00 C ATOM 785 CG ASN A 48 -16.164 -8.282 0.703 1.00 0.00 C ATOM 786 OD1 ASN A 48 -16.593 -8.516 -0.427 1.00 0.00 O ATOM 787 ND2 ASN A 48 -16.895 -7.688 1.639 1.00 0.00 N ATOM 0 H ASN A 48 -14.843 -10.123 -1.627 1.00 0.00 H new ATOM 0 HA ASN A 48 -13.958 -8.228 -0.855 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -14.784 -9.517 1.778 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -14.287 -7.842 1.636 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -17.854 -7.406 1.435 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -16.498 -7.514 2.562 1.00 0.00 H new ATOM 794 N GLN A 49 -11.634 -9.824 -0.530 1.00 0.00 N ATOM 795 CA GLN A 49 -10.219 -10.025 -0.241 1.00 0.00 C ATOM 796 C GLN A 49 -9.348 -9.242 -1.218 1.00 0.00 C ATOM 797 O GLN A 49 -9.689 -9.097 -2.392 1.00 0.00 O ATOM 798 CB GLN A 49 -9.870 -11.513 -0.308 1.00 0.00 C ATOM 799 CG GLN A 49 -10.324 -12.299 0.911 1.00 0.00 C ATOM 800 CD GLN A 49 -9.594 -11.889 2.175 1.00 0.00 C ATOM 801 OE1 GLN A 49 -8.877 -10.888 2.195 1.00 0.00 O ATOM 802 NE2 GLN A 49 -9.773 -12.662 3.240 1.00 0.00 N ATOM 0 H GLN A 49 -11.946 -10.228 -1.413 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.024 -9.658 0.767 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.326 -11.945 -1.199 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -8.791 -11.620 -0.418 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -11.395 -12.156 1.052 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -10.165 -13.362 0.733 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -10.376 -13.482 3.179 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.307 -12.435 4.119 1.00 0.00 H new ATOM 811 N SER A 50 -8.221 -8.738 -0.725 1.00 0.00 N ATOM 812 CA SER A 50 -7.302 -7.966 -1.553 1.00 0.00 C ATOM 813 C SER A 50 -6.944 -8.730 -2.825 1.00 0.00 C ATOM 814 O SER A 50 -6.125 -9.648 -2.801 1.00 0.00 O ATOM 815 CB SER A 50 -6.031 -7.635 -0.769 1.00 0.00 C ATOM 816 OG SER A 50 -4.973 -7.274 -1.641 1.00 0.00 O ATOM 0 H SER A 50 -7.923 -8.851 0.244 1.00 0.00 H new ATOM 0 HA SER A 50 -7.799 -7.038 -1.835 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.230 -6.818 -0.076 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.735 -8.496 -0.170 1.00 0.00 H new ATOM 0 HG SER A 50 -4.226 -6.914 -1.118 1.00 0.00 H new ATOM 822 N ARG A 51 -7.565 -8.342 -3.935 1.00 0.00 N ATOM 823 CA ARG A 51 -7.314 -8.990 -5.216 1.00 0.00 C ATOM 824 C ARG A 51 -5.817 -9.058 -5.507 1.00 0.00 C ATOM 825 O ARG A 51 -5.309 -10.082 -5.962 1.00 0.00 O ATOM 826 CB ARG A 51 -8.029 -8.239 -6.340 1.00 0.00 C ATOM 827 CG ARG A 51 -9.510 -8.564 -6.444 1.00 0.00 C ATOM 828 CD ARG A 51 -10.304 -7.383 -6.981 1.00 0.00 C ATOM 829 NE ARG A 51 -10.402 -7.406 -8.437 1.00 0.00 N ATOM 830 CZ ARG A 51 -10.919 -6.415 -9.155 1.00 0.00 C ATOM 831 NH1 ARG A 51 -11.381 -5.327 -8.553 1.00 0.00 N ATOM 832 NH2 ARG A 51 -10.974 -6.510 -10.477 1.00 0.00 N ATOM 0 H ARG A 51 -8.245 -7.583 -3.972 1.00 0.00 H new ATOM 0 HA ARG A 51 -7.703 -10.007 -5.163 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -7.911 -7.167 -6.181 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -7.546 -8.476 -7.288 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -9.650 -9.425 -7.098 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -9.892 -8.844 -5.462 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -11.305 -7.393 -6.550 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -9.830 -6.454 -6.664 1.00 0.00 H new ATOM 0 HE ARG A 51 -10.054 -8.228 -8.930 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -11.340 -5.250 -7.537 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -11.777 -4.567 -9.106 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -10.619 -7.345 -10.944 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -11.371 -5.748 -11.027 1.00 0.00 H new ATOM 846 N GLY A 52 -5.117 -7.959 -5.242 1.00 0.00 N ATOM 847 CA GLY A 52 -3.687 -7.915 -5.482 1.00 0.00 C ATOM 848 C GLY A 52 -3.221 -6.555 -5.961 1.00 0.00 C ATOM 849 O GLY A 52 -2.297 -6.455 -6.769 1.00 0.00 O ATOM 0 H GLY A 52 -5.515 -7.099 -4.865 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -3.160 -8.174 -4.564 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.423 -8.668 -6.224 1.00 0.00 H new ATOM 853 N PHE A 53 -3.862 -5.503 -5.463 1.00 0.00 N ATOM 854 CA PHE A 53 -3.510 -4.141 -5.847 1.00 0.00 C ATOM 855 C PHE A 53 -4.265 -3.123 -4.996 1.00 0.00 C ATOM 856 O PHE A 53 -5.333 -3.417 -4.460 1.00 0.00 O ATOM 857 CB PHE A 53 -3.816 -3.910 -7.328 1.00 0.00 C ATOM 858 CG PHE A 53 -5.259 -4.128 -7.684 1.00 0.00 C ATOM 859 CD1 PHE A 53 -5.770 -5.409 -7.808 1.00 0.00 C ATOM 860 CD2 PHE A 53 -6.104 -3.050 -7.892 1.00 0.00 C ATOM 861 CE1 PHE A 53 -7.097 -5.612 -8.136 1.00 0.00 C ATOM 862 CE2 PHE A 53 -7.433 -3.246 -8.220 1.00 0.00 C ATOM 863 CZ PHE A 53 -7.930 -4.529 -8.340 1.00 0.00 C ATOM 0 H PHE A 53 -4.628 -5.567 -4.793 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.441 -4.008 -5.679 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.535 -2.891 -7.594 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.197 -4.578 -7.927 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -5.124 -6.259 -7.647 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -5.720 -2.045 -7.797 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.482 -6.616 -8.233 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.081 -2.397 -8.382 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.968 -4.685 -8.593 1.00 0.00 H new ATOM 873 N GLY A 54 -3.702 -1.925 -4.878 1.00 0.00 N ATOM 874 CA GLY A 54 -4.334 -0.882 -4.091 1.00 0.00 C ATOM 875 C GLY A 54 -3.823 0.501 -4.444 1.00 0.00 C ATOM 876 O GLY A 54 -3.547 0.790 -5.608 1.00 0.00 O ATOM 0 H GLY A 54 -2.819 -1.658 -5.313 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.412 -0.918 -4.245 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.157 -1.072 -3.032 1.00 0.00 H new ATOM 880 N PHE A 55 -3.698 1.358 -3.437 1.00 0.00 N ATOM 881 CA PHE A 55 -3.219 2.720 -3.646 1.00 0.00 C ATOM 882 C PHE A 55 -2.637 3.296 -2.359 1.00 0.00 C ATOM 883 O PHE A 55 -2.932 2.819 -1.263 1.00 0.00 O ATOM 884 CB PHE A 55 -4.356 3.611 -4.150 1.00 0.00 C ATOM 885 CG PHE A 55 -4.896 3.195 -5.488 1.00 0.00 C ATOM 886 CD1 PHE A 55 -5.831 2.178 -5.587 1.00 0.00 C ATOM 887 CD2 PHE A 55 -4.468 3.822 -6.648 1.00 0.00 C ATOM 888 CE1 PHE A 55 -6.329 1.793 -6.818 1.00 0.00 C ATOM 889 CE2 PHE A 55 -4.963 3.442 -7.881 1.00 0.00 C ATOM 890 CZ PHE A 55 -5.895 2.426 -7.966 1.00 0.00 C ATOM 0 H PHE A 55 -3.922 1.134 -2.467 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.430 2.690 -4.398 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -5.166 3.600 -3.421 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -4.000 4.639 -4.215 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -6.175 1.680 -4.692 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.739 4.617 -6.587 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -7.057 0.998 -6.882 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -4.622 3.939 -8.777 1.00 0.00 H new ATOM 0 HZ PHE A 55 -6.283 2.127 -8.928 1.00 0.00 H new ATOM 900 N VAL A 56 -1.809 4.326 -2.500 1.00 0.00 N ATOM 901 CA VAL A 56 -1.186 4.969 -1.349 1.00 0.00 C ATOM 902 C VAL A 56 -0.897 6.439 -1.631 1.00 0.00 C ATOM 903 O VAL A 56 -0.163 6.772 -2.561 1.00 0.00 O ATOM 904 CB VAL A 56 0.127 4.265 -0.955 1.00 0.00 C ATOM 905 CG1 VAL A 56 0.797 4.992 0.201 1.00 0.00 C ATOM 906 CG2 VAL A 56 -0.136 2.810 -0.600 1.00 0.00 C ATOM 0 H VAL A 56 -1.554 4.733 -3.400 1.00 0.00 H new ATOM 0 HA VAL A 56 -1.893 4.893 -0.523 1.00 0.00 H new ATOM 0 HB VAL A 56 0.804 4.291 -1.809 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.722 4.480 0.465 1.00 0.00 H new ATOM 0 HG12 VAL A 56 1.021 6.017 -0.095 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.129 5.000 1.062 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.802 2.328 -0.324 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.830 2.760 0.239 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.568 2.298 -1.460 1.00 0.00 H new ATOM 916 N LYS A 57 -1.478 7.317 -0.820 1.00 0.00 N ATOM 917 CA LYS A 57 -1.283 8.753 -0.979 1.00 0.00 C ATOM 918 C LYS A 57 -0.106 9.238 -0.139 1.00 0.00 C ATOM 919 O LYS A 57 0.126 8.746 0.965 1.00 0.00 O ATOM 920 CB LYS A 57 -2.553 9.508 -0.582 1.00 0.00 C ATOM 921 CG LYS A 57 -2.735 10.822 -1.321 1.00 0.00 C ATOM 922 CD LYS A 57 -3.687 11.750 -0.584 1.00 0.00 C ATOM 923 CE LYS A 57 -3.394 13.210 -0.894 1.00 0.00 C ATOM 924 NZ LYS A 57 -2.278 13.740 -0.062 1.00 0.00 N ATOM 0 H LYS A 57 -2.089 7.058 -0.045 1.00 0.00 H new ATOM 0 HA LYS A 57 -1.064 8.951 -2.028 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.418 8.872 -0.771 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -2.529 9.704 0.490 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.768 11.311 -1.439 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.118 10.627 -2.323 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -4.714 11.517 -0.864 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.603 11.581 0.490 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -3.141 13.314 -1.949 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.291 13.805 -0.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.883 14.591 -0.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.635 13.982 0.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.535 13.017 0.023 1.00 0.00 H new ATOM 938 N PHE A 58 0.634 10.207 -0.668 1.00 0.00 N ATOM 939 CA PHE A 58 1.786 10.760 0.034 1.00 0.00 C ATOM 940 C PHE A 58 1.656 12.272 0.188 1.00 0.00 C ATOM 941 O PHE A 58 1.457 12.993 -0.790 1.00 0.00 O ATOM 942 CB PHE A 58 3.077 10.422 -0.716 1.00 0.00 C ATOM 943 CG PHE A 58 3.546 9.012 -0.496 1.00 0.00 C ATOM 944 CD1 PHE A 58 4.348 8.697 0.589 1.00 0.00 C ATOM 945 CD2 PHE A 58 3.186 8.003 -1.373 1.00 0.00 C ATOM 946 CE1 PHE A 58 4.783 7.401 0.794 1.00 0.00 C ATOM 947 CE2 PHE A 58 3.617 6.704 -1.174 1.00 0.00 C ATOM 948 CZ PHE A 58 4.415 6.403 -0.088 1.00 0.00 C ATOM 0 H PHE A 58 0.456 10.626 -1.581 1.00 0.00 H new ATOM 0 HA PHE A 58 1.823 10.313 1.028 1.00 0.00 H new ATOM 0 HB2 PHE A 58 2.921 10.582 -1.783 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.861 11.111 -0.402 1.00 0.00 H new ATOM 0 HD1 PHE A 58 4.637 9.473 1.283 1.00 0.00 H new ATOM 0 HD2 PHE A 58 2.561 8.233 -2.223 1.00 0.00 H new ATOM 0 HE1 PHE A 58 5.410 7.169 1.642 1.00 0.00 H new ATOM 0 HE2 PHE A 58 3.330 5.927 -1.867 1.00 0.00 H new ATOM 0 HZ PHE A 58 4.751 5.389 0.072 1.00 0.00 H new ATOM 958 N LYS A 59 1.768 12.746 1.424 1.00 0.00 N ATOM 959 CA LYS A 59 1.663 14.172 1.709 1.00 0.00 C ATOM 960 C LYS A 59 2.289 14.998 0.590 1.00 0.00 C ATOM 961 O LYS A 59 1.729 16.009 0.164 1.00 0.00 O ATOM 962 CB LYS A 59 2.345 14.499 3.040 1.00 0.00 C ATOM 963 CG LYS A 59 2.001 15.877 3.578 1.00 0.00 C ATOM 964 CD LYS A 59 2.120 15.930 5.092 1.00 0.00 C ATOM 965 CE LYS A 59 2.301 17.357 5.586 1.00 0.00 C ATOM 966 NZ LYS A 59 3.640 17.902 5.230 1.00 0.00 N ATOM 0 H LYS A 59 1.932 12.163 2.245 1.00 0.00 H new ATOM 0 HA LYS A 59 0.605 14.426 1.777 1.00 0.00 H new ATOM 0 HB2 LYS A 59 2.061 13.749 3.778 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.425 14.427 2.912 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.665 16.618 3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.986 16.141 3.282 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.227 15.498 5.544 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.966 15.322 5.413 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.525 17.991 5.157 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.173 17.386 6.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.862 18.709 5.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.360 17.162 5.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.635 18.216 4.238 1.00 0.00 H new ATOM 980 N ASP A 60 3.451 14.561 0.117 1.00 0.00 N ATOM 981 CA ASP A 60 4.151 15.259 -0.955 1.00 0.00 C ATOM 982 C ASP A 60 4.405 14.327 -2.135 1.00 0.00 C ATOM 983 O ASP A 60 4.683 13.139 -1.971 1.00 0.00 O ATOM 984 CB ASP A 60 5.476 15.826 -0.443 1.00 0.00 C ATOM 985 CG ASP A 60 5.334 17.238 0.092 1.00 0.00 C ATOM 986 OD1 ASP A 60 5.064 18.153 -0.713 1.00 0.00 O ATOM 987 OD2 ASP A 60 5.492 17.427 1.317 1.00 0.00 O ATOM 0 H ASP A 60 3.928 13.727 0.459 1.00 0.00 H new ATOM 0 HA ASP A 60 3.519 16.080 -1.293 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.864 15.180 0.344 1.00 0.00 H new ATOM 0 HB3 ASP A 60 6.207 15.819 -1.251 1.00 0.00 H new ATOM 992 N PRO A 61 4.306 14.876 -3.355 1.00 0.00 N ATOM 993 CA PRO A 61 4.521 14.111 -4.587 1.00 0.00 C ATOM 994 C PRO A 61 5.981 13.714 -4.776 1.00 0.00 C ATOM 995 O PRO A 61 6.342 13.100 -5.779 1.00 0.00 O ATOM 996 CB PRO A 61 4.083 15.080 -5.688 1.00 0.00 C ATOM 997 CG PRO A 61 4.266 16.434 -5.094 1.00 0.00 C ATOM 998 CD PRO A 61 3.978 16.285 -3.626 1.00 0.00 C ATOM 0 HA PRO A 61 3.969 13.171 -4.584 1.00 0.00 H new ATOM 0 HB2 PRO A 61 4.687 14.957 -6.587 1.00 0.00 H new ATOM 0 HB3 PRO A 61 3.045 14.910 -5.975 1.00 0.00 H new ATOM 0 HG2 PRO A 61 5.280 16.798 -5.258 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.590 17.156 -5.553 1.00 0.00 H new ATOM 0 HD2 PRO A 61 4.587 16.962 -3.026 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.936 16.506 -3.397 1.00 0.00 H new ATOM 1006 N ASN A 62 6.816 14.069 -3.806 1.00 0.00 N ATOM 1007 CA ASN A 62 8.238 13.750 -3.866 1.00 0.00 C ATOM 1008 C ASN A 62 8.510 12.366 -3.284 1.00 0.00 C ATOM 1009 O ASN A 62 9.481 11.705 -3.656 1.00 0.00 O ATOM 1010 CB ASN A 62 9.051 14.803 -3.109 1.00 0.00 C ATOM 1011 CG ASN A 62 8.454 16.191 -3.230 1.00 0.00 C ATOM 1012 OD1 ASN A 62 7.953 16.574 -4.288 1.00 0.00 O ATOM 1013 ND2 ASN A 62 8.504 16.953 -2.144 1.00 0.00 N ATOM 0 H ASN A 62 6.533 14.578 -2.969 1.00 0.00 H new ATOM 0 HA ASN A 62 8.541 13.750 -4.913 1.00 0.00 H new ATOM 0 HB2 ASN A 62 9.109 14.526 -2.056 1.00 0.00 H new ATOM 0 HB3 ASN A 62 10.071 14.815 -3.492 1.00 0.00 H new ATOM 0 HD21 ASN A 62 8.118 17.897 -2.165 1.00 0.00 H new ATOM 0 HD22 ASN A 62 8.929 16.595 -1.289 1.00 0.00 H new ATOM 1020 N CYS A 63 7.647 11.935 -2.371 1.00 0.00 N ATOM 1021 CA CYS A 63 7.794 10.629 -1.737 1.00 0.00 C ATOM 1022 C CYS A 63 7.664 9.509 -2.763 1.00 0.00 C ATOM 1023 O CYS A 63 8.372 8.503 -2.694 1.00 0.00 O ATOM 1024 CB CYS A 63 6.747 10.453 -0.636 1.00 0.00 C ATOM 1025 SG CYS A 63 7.021 11.495 0.816 1.00 0.00 S ATOM 0 H CYS A 63 6.839 12.470 -2.053 1.00 0.00 H new ATOM 0 HA CYS A 63 8.789 10.577 -1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.762 10.673 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.736 9.409 -0.324 1.00 0.00 H new ATOM 0 HG CYS A 63 5.981 11.437 1.594 1.00 0.00 H new ATOM 1031 N VAL A 64 6.754 9.688 -3.715 1.00 0.00 N ATOM 1032 CA VAL A 64 6.530 8.692 -4.756 1.00 0.00 C ATOM 1033 C VAL A 64 7.846 8.249 -5.385 1.00 0.00 C ATOM 1034 O VAL A 64 8.141 7.057 -5.458 1.00 0.00 O ATOM 1035 CB VAL A 64 5.603 9.233 -5.861 1.00 0.00 C ATOM 1036 CG1 VAL A 64 5.367 8.173 -6.927 1.00 0.00 C ATOM 1037 CG2 VAL A 64 4.284 9.704 -5.265 1.00 0.00 C ATOM 0 H VAL A 64 6.160 10.514 -3.787 1.00 0.00 H new ATOM 0 HA VAL A 64 6.053 7.837 -4.278 1.00 0.00 H new ATOM 0 HB VAL A 64 6.089 10.087 -6.333 1.00 0.00 H new ATOM 0 HG11 VAL A 64 4.710 8.573 -7.699 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.320 7.888 -7.373 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.902 7.298 -6.473 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.641 10.083 -6.059 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.791 8.869 -4.766 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.474 10.497 -4.542 1.00 0.00 H new ATOM 1047 N GLY A 65 8.635 9.218 -5.838 1.00 0.00 N ATOM 1048 CA GLY A 65 9.912 8.908 -6.455 1.00 0.00 C ATOM 1049 C GLY A 65 10.803 8.075 -5.556 1.00 0.00 C ATOM 1050 O GLY A 65 11.247 6.992 -5.938 1.00 0.00 O ATOM 0 H GLY A 65 8.413 10.212 -5.789 1.00 0.00 H new ATOM 0 HA2 GLY A 65 9.740 8.372 -7.389 1.00 0.00 H new ATOM 0 HA3 GLY A 65 10.424 9.836 -6.710 1.00 0.00 H new ATOM 1054 N THR A 66 11.069 8.581 -4.355 1.00 0.00 N ATOM 1055 CA THR A 66 11.916 7.878 -3.400 1.00 0.00 C ATOM 1056 C THR A 66 11.573 6.394 -3.349 1.00 0.00 C ATOM 1057 O THR A 66 12.460 5.543 -3.294 1.00 0.00 O ATOM 1058 CB THR A 66 11.781 8.474 -1.985 1.00 0.00 C ATOM 1059 OG1 THR A 66 12.233 9.832 -1.981 1.00 0.00 O ATOM 1060 CG2 THR A 66 12.583 7.663 -0.979 1.00 0.00 C ATOM 0 H THR A 66 10.710 9.475 -4.021 1.00 0.00 H new ATOM 0 HA THR A 66 12.944 7.998 -3.741 1.00 0.00 H new ATOM 0 HB THR A 66 10.730 8.441 -1.698 1.00 0.00 H new ATOM 0 HG1 THR A 66 12.142 10.204 -1.079 1.00 0.00 H new ATOM 0 HG21 THR A 66 12.473 8.102 0.013 1.00 0.00 H new ATOM 0 HG22 THR A 66 12.216 6.637 -0.964 1.00 0.00 H new ATOM 0 HG23 THR A 66 13.635 7.668 -1.263 1.00 0.00 H new ATOM 1068 N VAL A 67 10.279 6.090 -3.368 1.00 0.00 N ATOM 1069 CA VAL A 67 9.818 4.707 -3.326 1.00 0.00 C ATOM 1070 C VAL A 67 10.018 4.020 -4.672 1.00 0.00 C ATOM 1071 O VAL A 67 10.430 2.860 -4.734 1.00 0.00 O ATOM 1072 CB VAL A 67 8.330 4.623 -2.935 1.00 0.00 C ATOM 1073 CG1 VAL A 67 7.840 3.185 -3.007 1.00 0.00 C ATOM 1074 CG2 VAL A 67 8.112 5.200 -1.544 1.00 0.00 C ATOM 0 H VAL A 67 9.532 6.783 -3.412 1.00 0.00 H new ATOM 0 HA VAL A 67 10.414 4.197 -2.569 1.00 0.00 H new ATOM 0 HB VAL A 67 7.751 5.215 -3.644 1.00 0.00 H new ATOM 0 HG11 VAL A 67 6.787 3.145 -2.728 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.960 2.810 -4.023 1.00 0.00 H new ATOM 0 HG13 VAL A 67 8.421 2.568 -2.322 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.056 5.133 -1.284 1.00 0.00 H new ATOM 0 HG22 VAL A 67 8.701 4.637 -0.820 1.00 0.00 H new ATOM 0 HG23 VAL A 67 8.423 6.245 -1.530 1.00 0.00 H new ATOM 1084 N LEU A 68 9.724 4.741 -5.748 1.00 0.00 N ATOM 1085 CA LEU A 68 9.873 4.202 -7.095 1.00 0.00 C ATOM 1086 C LEU A 68 11.296 3.706 -7.329 1.00 0.00 C ATOM 1087 O LEU A 68 11.508 2.688 -7.988 1.00 0.00 O ATOM 1088 CB LEU A 68 9.514 5.265 -8.134 1.00 0.00 C ATOM 1089 CG LEU A 68 8.028 5.606 -8.260 1.00 0.00 C ATOM 1090 CD1 LEU A 68 7.824 6.750 -9.241 1.00 0.00 C ATOM 1091 CD2 LEU A 68 7.235 4.382 -8.692 1.00 0.00 C ATOM 0 H LEU A 68 9.381 5.701 -5.714 1.00 0.00 H new ATOM 0 HA LEU A 68 9.192 3.357 -7.199 1.00 0.00 H new ATOM 0 HB2 LEU A 68 10.057 6.179 -7.892 1.00 0.00 H new ATOM 0 HB3 LEU A 68 9.873 4.929 -9.107 1.00 0.00 H new ATOM 0 HG LEU A 68 7.664 5.924 -7.283 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.761 6.978 -9.318 1.00 0.00 H new ATOM 0 HD12 LEU A 68 8.360 7.631 -8.889 1.00 0.00 H new ATOM 0 HD13 LEU A 68 8.205 6.461 -10.221 1.00 0.00 H new ATOM 0 HD21 LEU A 68 6.180 4.643 -8.776 1.00 0.00 H new ATOM 0 HD22 LEU A 68 7.601 4.034 -9.658 1.00 0.00 H new ATOM 0 HD23 LEU A 68 7.355 3.591 -7.952 1.00 0.00 H new ATOM 1103 N ALA A 69 12.267 4.431 -6.783 1.00 0.00 N ATOM 1104 CA ALA A 69 13.670 4.062 -6.929 1.00 0.00 C ATOM 1105 C ALA A 69 14.020 2.873 -6.041 1.00 0.00 C ATOM 1106 O ALA A 69 14.900 2.078 -6.371 1.00 0.00 O ATOM 1107 CB ALA A 69 14.564 5.249 -6.603 1.00 0.00 C ATOM 0 H ALA A 69 12.108 5.277 -6.236 1.00 0.00 H new ATOM 0 HA ALA A 69 13.838 3.769 -7.965 1.00 0.00 H new ATOM 0 HB1 ALA A 69 15.609 4.960 -6.716 1.00 0.00 H new ATOM 0 HB2 ALA A 69 14.340 6.071 -7.283 1.00 0.00 H new ATOM 0 HB3 ALA A 69 14.385 5.568 -5.576 1.00 0.00 H new ATOM 1113 N SER A 70 13.327 2.758 -4.913 1.00 0.00 N ATOM 1114 CA SER A 70 13.568 1.668 -3.975 1.00 0.00 C ATOM 1115 C SER A 70 13.143 0.331 -4.574 1.00 0.00 C ATOM 1116 O SER A 70 13.625 -0.726 -4.165 1.00 0.00 O ATOM 1117 CB SER A 70 12.813 1.916 -2.667 1.00 0.00 C ATOM 1118 OG SER A 70 13.106 0.912 -1.711 1.00 0.00 O ATOM 0 H SER A 70 12.594 3.407 -4.626 1.00 0.00 H new ATOM 0 HA SER A 70 14.638 1.630 -3.768 1.00 0.00 H new ATOM 0 HB2 SER A 70 13.083 2.893 -2.267 1.00 0.00 H new ATOM 0 HB3 SER A 70 11.741 1.936 -2.861 1.00 0.00 H new ATOM 0 HG SER A 70 12.457 0.959 -0.978 1.00 0.00 H new ATOM 1124 N ARG A 71 12.239 0.386 -5.546 1.00 0.00 N ATOM 1125 CA ARG A 71 11.748 -0.820 -6.202 1.00 0.00 C ATOM 1126 C ARG A 71 12.901 -1.755 -6.554 1.00 0.00 C ATOM 1127 O ARG A 71 14.039 -1.330 -6.753 1.00 0.00 O ATOM 1128 CB ARG A 71 10.967 -0.456 -7.467 1.00 0.00 C ATOM 1129 CG ARG A 71 9.512 -0.106 -7.205 1.00 0.00 C ATOM 1130 CD ARG A 71 8.827 0.406 -8.462 1.00 0.00 C ATOM 1131 NE ARG A 71 8.921 -0.548 -9.564 1.00 0.00 N ATOM 1132 CZ ARG A 71 8.778 -0.212 -10.841 1.00 0.00 C ATOM 1133 NH1 ARG A 71 8.536 1.048 -11.176 1.00 0.00 N ATOM 1134 NH2 ARG A 71 8.878 -1.137 -11.787 1.00 0.00 N ATOM 0 H ARG A 71 11.832 1.253 -5.897 1.00 0.00 H new ATOM 0 HA ARG A 71 11.084 -1.336 -5.509 1.00 0.00 H new ATOM 0 HB2 ARG A 71 11.453 0.390 -7.953 1.00 0.00 H new ATOM 0 HB3 ARG A 71 11.011 -1.293 -8.164 1.00 0.00 H new ATOM 0 HG2 ARG A 71 8.986 -0.986 -6.835 1.00 0.00 H new ATOM 0 HG3 ARG A 71 9.454 0.652 -6.423 1.00 0.00 H new ATOM 0 HD2 ARG A 71 7.778 0.608 -8.246 1.00 0.00 H new ATOM 0 HD3 ARG A 71 9.279 1.352 -8.762 1.00 0.00 H new ATOM 0 HE ARG A 71 9.107 -1.526 -9.341 1.00 0.00 H new ATOM 0 HH11 ARG A 71 8.459 1.762 -10.452 1.00 0.00 H new ATOM 0 HH12 ARG A 71 8.427 1.303 -12.158 1.00 0.00 H new ATOM 0 HH21 ARG A 71 9.065 -2.107 -11.534 1.00 0.00 H new ATOM 0 HH22 ARG A 71 8.768 -0.878 -12.767 1.00 0.00 H new ATOM 1148 N PRO A 72 12.601 -3.060 -6.633 1.00 0.00 N ATOM 1149 CA PRO A 72 11.250 -3.578 -6.399 1.00 0.00 C ATOM 1150 C PRO A 72 10.834 -3.471 -4.935 1.00 0.00 C ATOM 1151 O PRO A 72 11.608 -3.017 -4.091 1.00 0.00 O ATOM 1152 CB PRO A 72 11.355 -5.046 -6.819 1.00 0.00 C ATOM 1153 CG PRO A 72 12.794 -5.388 -6.646 1.00 0.00 C ATOM 1154 CD PRO A 72 13.559 -4.131 -6.958 1.00 0.00 C ATOM 0 HA PRO A 72 10.497 -3.016 -6.951 1.00 0.00 H new ATOM 0 HB2 PRO A 72 10.720 -5.681 -6.201 1.00 0.00 H new ATOM 0 HB3 PRO A 72 11.036 -5.186 -7.852 1.00 0.00 H new ATOM 0 HG2 PRO A 72 12.995 -5.725 -5.629 1.00 0.00 H new ATOM 0 HG3 PRO A 72 13.086 -6.198 -7.314 1.00 0.00 H new ATOM 0 HD2 PRO A 72 14.467 -4.054 -6.359 1.00 0.00 H new ATOM 0 HD3 PRO A 72 13.863 -4.095 -8.004 1.00 0.00 H new ATOM 1162 N HIS A 73 9.608 -3.892 -4.641 1.00 0.00 N ATOM 1163 CA HIS A 73 9.090 -3.844 -3.278 1.00 0.00 C ATOM 1164 C HIS A 73 8.492 -5.189 -2.877 1.00 0.00 C ATOM 1165 O HIS A 73 7.964 -5.921 -3.715 1.00 0.00 O ATOM 1166 CB HIS A 73 8.036 -2.744 -3.149 1.00 0.00 C ATOM 1167 CG HIS A 73 8.616 -1.381 -2.931 1.00 0.00 C ATOM 1168 ND1 HIS A 73 8.784 -0.825 -1.681 1.00 0.00 N ATOM 1169 CD2 HIS A 73 9.069 -0.460 -3.814 1.00 0.00 C ATOM 1170 CE1 HIS A 73 9.314 0.378 -1.803 1.00 0.00 C ATOM 1171 NE2 HIS A 73 9.498 0.624 -3.088 1.00 0.00 N ATOM 0 H HIS A 73 8.955 -4.270 -5.328 1.00 0.00 H new ATOM 0 HA HIS A 73 9.920 -3.621 -2.607 1.00 0.00 H new ATOM 0 HB2 HIS A 73 7.425 -2.730 -4.052 1.00 0.00 H new ATOM 0 HB3 HIS A 73 7.372 -2.984 -2.319 1.00 0.00 H new ATOM 0 HD2 HIS A 73 9.089 -0.559 -4.889 1.00 0.00 H new ATOM 0 HE1 HIS A 73 9.556 1.047 -0.991 1.00 0.00 H new ATOM 0 HE2 HIS A 73 9.894 1.480 -3.477 1.00 0.00 H new ATOM 1180 N THR A 74 8.578 -5.509 -1.590 1.00 0.00 N ATOM 1181 CA THR A 74 8.048 -6.766 -1.078 1.00 0.00 C ATOM 1182 C THR A 74 7.514 -6.601 0.341 1.00 0.00 C ATOM 1183 O THR A 74 8.284 -6.505 1.297 1.00 0.00 O ATOM 1184 CB THR A 74 9.119 -7.873 -1.085 1.00 0.00 C ATOM 1185 OG1 THR A 74 9.667 -8.016 -2.400 1.00 0.00 O ATOM 1186 CG2 THR A 74 8.530 -9.200 -0.629 1.00 0.00 C ATOM 0 H THR A 74 9.010 -4.914 -0.883 1.00 0.00 H new ATOM 0 HA THR A 74 7.232 -7.056 -1.739 1.00 0.00 H new ATOM 0 HB THR A 74 9.909 -7.587 -0.391 1.00 0.00 H new ATOM 0 HG1 THR A 74 10.348 -8.721 -2.396 1.00 0.00 H new ATOM 0 HG21 THR A 74 9.305 -9.966 -0.642 1.00 0.00 H new ATOM 0 HG22 THR A 74 8.140 -9.096 0.383 1.00 0.00 H new ATOM 0 HG23 THR A 74 7.722 -9.490 -1.301 1.00 0.00 H new ATOM 1194 N LEU A 75 6.192 -6.569 0.471 1.00 0.00 N ATOM 1195 CA LEU A 75 5.555 -6.416 1.774 1.00 0.00 C ATOM 1196 C LEU A 75 4.691 -7.629 2.103 1.00 0.00 C ATOM 1197 O LEU A 75 3.918 -8.098 1.267 1.00 0.00 O ATOM 1198 CB LEU A 75 4.703 -5.146 1.801 1.00 0.00 C ATOM 1199 CG LEU A 75 3.633 -5.078 2.891 1.00 0.00 C ATOM 1200 CD1 LEU A 75 4.273 -4.884 4.257 1.00 0.00 C ATOM 1201 CD2 LEU A 75 2.644 -3.959 2.599 1.00 0.00 C ATOM 0 H LEU A 75 5.541 -6.647 -0.310 1.00 0.00 H new ATOM 0 HA LEU A 75 6.339 -6.336 2.527 1.00 0.00 H new ATOM 0 HB2 LEU A 75 5.367 -4.290 1.918 1.00 0.00 H new ATOM 0 HB3 LEU A 75 4.214 -5.040 0.833 1.00 0.00 H new ATOM 0 HG LEU A 75 3.090 -6.023 2.899 1.00 0.00 H new ATOM 0 HD11 LEU A 75 3.496 -4.838 5.020 1.00 0.00 H new ATOM 0 HD12 LEU A 75 4.940 -5.720 4.468 1.00 0.00 H new ATOM 0 HD13 LEU A 75 4.843 -3.955 4.263 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.890 -3.926 3.385 1.00 0.00 H new ATOM 0 HD22 LEU A 75 3.173 -3.006 2.563 1.00 0.00 H new ATOM 0 HD23 LEU A 75 2.160 -4.142 1.640 1.00 0.00 H new ATOM 1213 N ASP A 76 4.824 -8.129 3.326 1.00 0.00 N ATOM 1214 CA ASP A 76 4.053 -9.286 3.768 1.00 0.00 C ATOM 1215 C ASP A 76 4.375 -10.510 2.917 1.00 0.00 C ATOM 1216 O ASP A 76 3.480 -11.140 2.354 1.00 0.00 O ATOM 1217 CB ASP A 76 2.556 -8.982 3.702 1.00 0.00 C ATOM 1218 CG ASP A 76 1.766 -9.731 4.757 1.00 0.00 C ATOM 1219 OD1 ASP A 76 2.084 -9.580 5.955 1.00 0.00 O ATOM 1220 OD2 ASP A 76 0.830 -10.469 4.385 1.00 0.00 O ATOM 0 H ASP A 76 5.459 -7.752 4.030 1.00 0.00 H new ATOM 0 HA ASP A 76 4.327 -9.502 4.801 1.00 0.00 H new ATOM 0 HB2 ASP A 76 2.400 -7.911 3.828 1.00 0.00 H new ATOM 0 HB3 ASP A 76 2.178 -9.245 2.714 1.00 0.00 H new ATOM 1225 N GLY A 77 5.659 -10.842 2.827 1.00 0.00 N ATOM 1226 CA GLY A 77 6.076 -11.989 2.042 1.00 0.00 C ATOM 1227 C GLY A 77 5.369 -12.063 0.704 1.00 0.00 C ATOM 1228 O GLY A 77 5.186 -13.148 0.150 1.00 0.00 O ATOM 0 H GLY A 77 6.418 -10.337 3.284 1.00 0.00 H new ATOM 0 HA2 GLY A 77 7.153 -11.942 1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 77 5.879 -12.902 2.605 1.00 0.00 H new ATOM 1232 N ARG A 78 4.968 -10.908 0.183 1.00 0.00 N ATOM 1233 CA ARG A 78 4.273 -10.848 -1.098 1.00 0.00 C ATOM 1234 C ARG A 78 4.932 -9.831 -2.025 1.00 0.00 C ATOM 1235 O ARG A 78 4.978 -8.639 -1.723 1.00 0.00 O ATOM 1236 CB ARG A 78 2.802 -10.485 -0.888 1.00 0.00 C ATOM 1237 CG ARG A 78 2.150 -9.854 -2.107 1.00 0.00 C ATOM 1238 CD ARG A 78 2.023 -10.851 -3.249 1.00 0.00 C ATOM 1239 NE ARG A 78 1.647 -12.181 -2.775 1.00 0.00 N ATOM 1240 CZ ARG A 78 1.922 -13.301 -3.434 1.00 0.00 C ATOM 1241 NH1 ARG A 78 2.573 -13.252 -4.588 1.00 0.00 N ATOM 1242 NH2 ARG A 78 1.547 -14.473 -2.938 1.00 0.00 N ATOM 0 H ARG A 78 5.112 -10.001 0.628 1.00 0.00 H new ATOM 0 HA ARG A 78 4.334 -11.832 -1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 78 2.250 -11.385 -0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 78 2.723 -9.796 -0.047 1.00 0.00 H new ATOM 0 HG2 ARG A 78 1.163 -9.478 -1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 78 2.739 -8.997 -2.434 1.00 0.00 H new ATOM 0 HD2 ARG A 78 1.277 -10.495 -3.960 1.00 0.00 H new ATOM 0 HD3 ARG A 78 2.970 -10.911 -3.785 1.00 0.00 H new ATOM 0 HE ARG A 78 1.146 -12.253 -1.890 1.00 0.00 H new ATOM 0 HH11 ARG A 78 2.864 -12.353 -4.972 1.00 0.00 H new ATOM 0 HH12 ARG A 78 2.783 -14.114 -5.092 1.00 0.00 H new ATOM 0 HH21 ARG A 78 1.047 -14.515 -2.050 1.00 0.00 H new ATOM 0 HH22 ARG A 78 1.759 -15.333 -3.445 1.00 0.00 H new ATOM 1256 N ASN A 79 5.440 -10.310 -3.156 1.00 0.00 N ATOM 1257 CA ASN A 79 6.097 -9.443 -4.127 1.00 0.00 C ATOM 1258 C ASN A 79 5.130 -8.389 -4.656 1.00 0.00 C ATOM 1259 O ASN A 79 4.119 -8.716 -5.280 1.00 0.00 O ATOM 1260 CB ASN A 79 6.651 -10.271 -5.288 1.00 0.00 C ATOM 1261 CG ASN A 79 7.541 -11.405 -4.817 1.00 0.00 C ATOM 1262 OD1 ASN A 79 7.114 -12.264 -4.045 1.00 0.00 O ATOM 1263 ND2 ASN A 79 8.785 -11.413 -5.280 1.00 0.00 N ATOM 0 H ASN A 79 5.409 -11.294 -3.423 1.00 0.00 H new ATOM 0 HA ASN A 79 6.921 -8.936 -3.625 1.00 0.00 H new ATOM 0 HB2 ASN A 79 5.823 -10.679 -5.867 1.00 0.00 H new ATOM 0 HB3 ASN A 79 7.217 -9.622 -5.956 1.00 0.00 H new ATOM 0 HD21 ASN A 79 9.430 -12.151 -4.998 1.00 0.00 H new ATOM 0 HD22 ASN A 79 9.096 -10.681 -5.918 1.00 0.00 H new ATOM 1270 N ILE A 80 5.447 -7.123 -4.404 1.00 0.00 N ATOM 1271 CA ILE A 80 4.607 -6.021 -4.856 1.00 0.00 C ATOM 1272 C ILE A 80 5.425 -4.983 -5.617 1.00 0.00 C ATOM 1273 O ILE A 80 6.655 -4.983 -5.559 1.00 0.00 O ATOM 1274 CB ILE A 80 3.897 -5.333 -3.676 1.00 0.00 C ATOM 1275 CG1 ILE A 80 4.896 -4.506 -2.863 1.00 0.00 C ATOM 1276 CG2 ILE A 80 3.215 -6.367 -2.793 1.00 0.00 C ATOM 1277 CD1 ILE A 80 4.240 -3.528 -1.914 1.00 0.00 C ATOM 0 H ILE A 80 6.279 -6.835 -3.889 1.00 0.00 H new ATOM 0 HA ILE A 80 3.857 -6.449 -5.521 1.00 0.00 H new ATOM 0 HB ILE A 80 3.135 -4.661 -4.071 1.00 0.00 H new ATOM 0 HG12 ILE A 80 5.534 -5.181 -2.293 1.00 0.00 H new ATOM 0 HG13 ILE A 80 5.543 -3.957 -3.547 1.00 0.00 H new ATOM 0 HG21 ILE A 80 2.717 -5.865 -1.963 1.00 0.00 H new ATOM 0 HG22 ILE A 80 2.478 -6.917 -3.379 1.00 0.00 H new ATOM 0 HG23 ILE A 80 3.960 -7.061 -2.403 1.00 0.00 H new ATOM 0 HD11 ILE A 80 5.008 -2.977 -1.371 1.00 0.00 H new ATOM 0 HD12 ILE A 80 3.624 -2.830 -2.480 1.00 0.00 H new ATOM 0 HD13 ILE A 80 3.615 -4.072 -1.206 1.00 0.00 H new ATOM 1289 N ASP A 81 4.735 -4.100 -6.329 1.00 0.00 N ATOM 1290 CA ASP A 81 5.397 -3.054 -7.100 1.00 0.00 C ATOM 1291 C ASP A 81 4.492 -1.835 -7.251 1.00 0.00 C ATOM 1292 O ASP A 81 3.464 -1.875 -7.928 1.00 0.00 O ATOM 1293 CB ASP A 81 5.797 -3.582 -8.478 1.00 0.00 C ATOM 1294 CG ASP A 81 6.937 -2.794 -9.092 1.00 0.00 C ATOM 1295 OD1 ASP A 81 8.034 -2.775 -8.496 1.00 0.00 O ATOM 1296 OD2 ASP A 81 6.733 -2.196 -10.169 1.00 0.00 O ATOM 0 H ASP A 81 3.717 -4.087 -6.389 1.00 0.00 H new ATOM 0 HA ASP A 81 6.295 -2.753 -6.561 1.00 0.00 H new ATOM 0 HB2 ASP A 81 6.088 -4.629 -8.392 1.00 0.00 H new ATOM 0 HB3 ASP A 81 4.934 -3.544 -9.143 1.00 0.00 H new ATOM 1301 N PRO A 82 4.880 -0.725 -6.606 1.00 0.00 N ATOM 1302 CA PRO A 82 4.118 0.526 -6.654 1.00 0.00 C ATOM 1303 C PRO A 82 4.173 1.187 -8.027 1.00 0.00 C ATOM 1304 O PRO A 82 4.975 0.805 -8.880 1.00 0.00 O ATOM 1305 CB PRO A 82 4.812 1.404 -5.610 1.00 0.00 C ATOM 1306 CG PRO A 82 6.202 0.873 -5.531 1.00 0.00 C ATOM 1307 CD PRO A 82 6.094 -0.606 -5.782 1.00 0.00 C ATOM 0 HA PRO A 82 3.058 0.365 -6.459 1.00 0.00 H new ATOM 0 HB2 PRO A 82 4.805 2.453 -5.907 1.00 0.00 H new ATOM 0 HB3 PRO A 82 4.310 1.343 -4.645 1.00 0.00 H new ATOM 0 HG2 PRO A 82 6.844 1.349 -6.272 1.00 0.00 H new ATOM 0 HG3 PRO A 82 6.641 1.072 -4.553 1.00 0.00 H new ATOM 0 HD2 PRO A 82 6.972 -0.990 -6.302 1.00 0.00 H new ATOM 0 HD3 PRO A 82 6.004 -1.166 -4.851 1.00 0.00 H new ATOM 1315 N LYS A 83 3.316 2.180 -8.235 1.00 0.00 N ATOM 1316 CA LYS A 83 3.267 2.897 -9.504 1.00 0.00 C ATOM 1317 C LYS A 83 2.890 4.359 -9.290 1.00 0.00 C ATOM 1318 O LYS A 83 2.077 4.696 -8.429 1.00 0.00 O ATOM 1319 CB LYS A 83 2.263 2.234 -10.449 1.00 0.00 C ATOM 1320 CG LYS A 83 2.562 0.771 -10.726 1.00 0.00 C ATOM 1321 CD LYS A 83 1.934 0.310 -12.031 1.00 0.00 C ATOM 1322 CE LYS A 83 2.752 0.758 -13.232 1.00 0.00 C ATOM 1323 NZ LYS A 83 4.039 0.016 -13.335 1.00 0.00 N ATOM 0 H LYS A 83 2.645 2.507 -7.540 1.00 0.00 H new ATOM 0 HA LYS A 83 4.260 2.858 -9.952 1.00 0.00 H new ATOM 0 HB2 LYS A 83 1.264 2.317 -10.021 1.00 0.00 H new ATOM 0 HB3 LYS A 83 2.251 2.779 -11.393 1.00 0.00 H new ATOM 0 HG2 LYS A 83 3.641 0.621 -10.767 1.00 0.00 H new ATOM 0 HG3 LYS A 83 2.187 0.160 -9.905 1.00 0.00 H new ATOM 0 HD2 LYS A 83 1.850 -0.777 -12.032 1.00 0.00 H new ATOM 0 HD3 LYS A 83 0.922 0.708 -12.110 1.00 0.00 H new ATOM 0 HE2 LYS A 83 2.172 0.607 -14.143 1.00 0.00 H new ATOM 0 HE3 LYS A 83 2.954 1.826 -13.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 4.429 0.129 -14.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 4.714 0.393 -12.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 3.874 -0.993 -13.145 1.00 0.00 H new ATOM 1337 N PRO A 84 3.494 5.250 -10.091 1.00 0.00 N ATOM 1338 CA PRO A 84 3.235 6.691 -10.008 1.00 0.00 C ATOM 1339 C PRO A 84 1.836 7.057 -10.491 1.00 0.00 C ATOM 1340 O PRO A 84 1.408 8.206 -10.370 1.00 0.00 O ATOM 1341 CB PRO A 84 4.295 7.295 -10.933 1.00 0.00 C ATOM 1342 CG PRO A 84 4.617 6.208 -11.900 1.00 0.00 C ATOM 1343 CD PRO A 84 4.474 4.920 -11.139 1.00 0.00 C ATOM 0 HA PRO A 84 3.286 7.056 -8.982 1.00 0.00 H new ATOM 0 HB2 PRO A 84 3.917 8.180 -11.444 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.179 7.603 -10.374 1.00 0.00 H new ATOM 0 HG2 PRO A 84 3.941 6.233 -12.755 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.628 6.320 -12.290 1.00 0.00 H new ATOM 0 HD2 PRO A 84 4.121 4.112 -11.780 1.00 0.00 H new ATOM 0 HD3 PRO A 84 5.424 4.597 -10.713 1.00 0.00 H new ATOM 1351 N CYS A 85 1.128 6.075 -11.037 1.00 0.00 N ATOM 1352 CA CYS A 85 -0.225 6.295 -11.539 1.00 0.00 C ATOM 1353 C CYS A 85 -0.221 7.294 -12.691 1.00 0.00 C ATOM 1354 O CYS A 85 -1.089 8.164 -12.776 1.00 0.00 O ATOM 1355 CB CYS A 85 -1.132 6.797 -10.415 1.00 0.00 C ATOM 1356 SG CYS A 85 -1.857 5.481 -9.408 1.00 0.00 S ATOM 0 H CYS A 85 1.467 5.119 -11.144 1.00 0.00 H new ATOM 0 HA CYS A 85 -0.609 5.344 -11.908 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -0.558 7.460 -9.768 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -1.935 7.392 -10.849 1.00 0.00 H new ATOM 0 HG CYS A 85 -2.606 6.005 -8.483 1.00 0.00 H new ATOM 1362 N THR A 86 0.762 7.165 -13.577 1.00 0.00 N ATOM 1363 CA THR A 86 0.880 8.058 -14.722 1.00 0.00 C ATOM 1364 C THR A 86 0.750 7.291 -16.033 1.00 0.00 C ATOM 1365 O THR A 86 1.062 6.103 -16.118 1.00 0.00 O ATOM 1366 CB THR A 86 2.224 8.810 -14.712 1.00 0.00 C ATOM 1367 OG1 THR A 86 3.309 7.875 -14.701 1.00 0.00 O ATOM 1368 CG2 THR A 86 2.324 9.724 -13.500 1.00 0.00 C ATOM 0 H THR A 86 1.488 6.450 -13.523 1.00 0.00 H new ATOM 0 HA THR A 86 0.067 8.780 -14.644 1.00 0.00 H new ATOM 0 HB THR A 86 2.280 9.420 -15.613 1.00 0.00 H new ATOM 0 HG1 THR A 86 4.160 8.361 -14.696 1.00 0.00 H new ATOM 0 HG21 THR A 86 3.282 10.244 -13.515 1.00 0.00 H new ATOM 0 HG22 THR A 86 1.514 10.453 -13.526 1.00 0.00 H new ATOM 0 HG23 THR A 86 2.248 9.130 -12.589 1.00 0.00 H new