USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 273 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 29 CYS SG : rot 87:sc= 1.32 USER MOD Set 1.2: A 32 CYS SG : rot -50:sc= 1.3 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -4.04! C(o=-3.2!,f=-6.1!) USER MOD Set 1.4: A 54 CYS SG : rot 173:sc= -1.82 USER MOD Set 2.1: A 18 CYS SG : rot -153:sc= -0.333 USER MOD Set 2.2: A 20 ASN : amide:sc= -0.191 X(o=-1.4,f=-1.1) USER MOD Set 2.3: A 21 CYS SG : rot 128:sc= 0.598 USER MOD Set 2.4: A 38 CYS SG : rot -56:sc= 0.296 USER MOD Set 2.5: A 42 CYS SG : rot -148:sc= -1.8! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.228 USER MOD Single : A 30 SER OG : rot -49:sc= 1.02 USER MOD Single : A 33 ASN : amide:sc= -0.783 K(o=-0.78,f=-1.5) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 5:sc= 0.906 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc=-0.00251 K(o=-0.0025,f=-1.6) USER MOD Single : A 44 HIS : no HD1:sc= -0.135 X(o=-0.13,f=0.018) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HE2:sc= -2.38! K(o=-2.4!,f=-3.7) USER MOD Single : A 52 HIS : no HD1:sc= -3.81! C(o=-3.8!,f=-4.2!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 18 5.357 5.127 6.889 1.00 0.00 N ATOM 209 CA CYS A 18 5.226 3.675 6.894 1.00 0.00 C ATOM 210 C CYS A 18 4.278 3.218 8.000 1.00 0.00 C ATOM 211 O CYS A 18 4.532 3.446 9.182 1.00 0.00 O ATOM 212 CB CYS A 18 6.596 3.019 7.079 1.00 0.00 C ATOM 213 SG CYS A 18 6.536 1.205 7.235 1.00 0.00 S ATOM 0 HA CYS A 18 4.811 3.369 5.934 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.229 3.279 6.231 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.069 3.434 7.969 1.00 0.00 H new ATOM 0 HG CYS A 18 7.558 0.795 7.925 1.00 0.00 H new ATOM 218 N TRP A 19 3.186 2.574 7.605 1.00 0.00 N ATOM 219 CA TRP A 19 2.200 2.085 8.563 1.00 0.00 C ATOM 220 C TRP A 19 2.852 1.179 9.601 1.00 0.00 C ATOM 221 O TRP A 19 2.597 1.308 10.798 1.00 0.00 O ATOM 222 CB TRP A 19 1.085 1.329 7.837 1.00 0.00 C ATOM 223 CG TRP A 19 0.163 2.226 7.069 1.00 0.00 C ATOM 224 CD1 TRP A 19 0.455 3.457 6.555 1.00 0.00 C ATOM 225 CD2 TRP A 19 -1.203 1.962 6.728 1.00 0.00 C ATOM 226 NE1 TRP A 19 -0.646 3.975 5.917 1.00 0.00 N ATOM 227 CE2 TRP A 19 -1.676 3.076 6.008 1.00 0.00 C ATOM 228 CE3 TRP A 19 -2.071 0.892 6.960 1.00 0.00 C ATOM 229 CZ2 TRP A 19 -2.978 3.149 5.520 1.00 0.00 C ATOM 230 CZ3 TRP A 19 -3.363 0.965 6.476 1.00 0.00 C ATOM 231 CH2 TRP A 19 -3.806 2.087 5.762 1.00 0.00 C ATOM 0 H TRP A 19 2.961 2.378 6.630 1.00 0.00 H new ATOM 0 HA TRP A 19 1.772 2.946 9.077 1.00 0.00 H new ATOM 0 HB2 TRP A 19 1.531 0.607 7.153 1.00 0.00 H new ATOM 0 HB3 TRP A 19 0.506 0.762 8.566 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.412 3.951 6.638 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -0.690 4.881 5.451 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -1.738 0.023 7.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.322 4.013 4.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -4.043 0.144 6.651 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -4.822 2.114 5.395 1.00 0.00 H new ATOM 242 N ASN A 20 3.695 0.264 9.136 1.00 0.00 N ATOM 243 CA ASN A 20 4.384 -0.664 10.026 1.00 0.00 C ATOM 244 C ASN A 20 5.252 0.089 11.030 1.00 0.00 C ATOM 245 O ASN A 20 4.909 0.195 12.208 1.00 0.00 O ATOM 246 CB ASN A 20 5.246 -1.635 9.217 1.00 0.00 C ATOM 247 CG ASN A 20 5.903 -2.689 10.088 1.00 0.00 C ATOM 248 OD1 ASN A 20 5.228 -3.534 10.675 1.00 0.00 O ATOM 249 ND2 ASN A 20 7.227 -2.642 10.176 1.00 0.00 N ATOM 0 H ASN A 20 3.918 0.145 8.148 1.00 0.00 H new ATOM 0 HA ASN A 20 3.631 -1.229 10.575 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.628 -2.124 8.464 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.016 -1.076 8.685 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.725 -3.324 10.748 1.00 0.00 H new ATOM 0 HD22 ASN A 20 7.746 -1.923 9.672 1.00 0.00 H new ATOM 256 N CYS A 21 6.378 0.611 10.555 1.00 0.00 N ATOM 257 CA CYS A 21 7.297 1.354 11.410 1.00 0.00 C ATOM 258 C CYS A 21 6.703 2.704 11.801 1.00 0.00 C ATOM 259 O CYS A 21 6.316 2.914 12.950 1.00 0.00 O ATOM 260 CB CYS A 21 8.635 1.560 10.697 1.00 0.00 C ATOM 261 SG CYS A 21 9.271 0.071 9.863 1.00 0.00 S ATOM 0 H CYS A 21 6.676 0.533 9.583 1.00 0.00 H new ATOM 0 HA CYS A 21 7.462 0.773 12.317 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.523 2.356 9.961 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.373 1.899 11.424 1.00 0.00 H new ATOM 0 HG CYS A 21 9.551 0.353 8.625 1.00 0.00 H new ATOM 266 N GLY A 22 6.635 3.616 10.837 1.00 0.00 N ATOM 267 CA GLY A 22 6.087 4.934 11.100 1.00 0.00 C ATOM 268 C GLY A 22 7.073 6.044 10.792 1.00 0.00 C ATOM 269 O GLY A 22 6.678 7.181 10.535 1.00 0.00 O ATOM 0 H GLY A 22 6.950 3.466 9.878 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.187 5.076 10.502 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.788 4.998 12.146 1.00 0.00 H new ATOM 273 N ARG A 23 8.360 5.714 10.819 1.00 0.00 N ATOM 274 CA ARG A 23 9.406 6.692 10.544 1.00 0.00 C ATOM 275 C ARG A 23 9.181 7.361 9.191 1.00 0.00 C ATOM 276 O ARG A 23 8.851 8.545 9.119 1.00 0.00 O ATOM 277 CB ARG A 23 10.781 6.022 10.571 1.00 0.00 C ATOM 278 CG ARG A 23 11.930 6.998 10.762 1.00 0.00 C ATOM 279 CD ARG A 23 12.183 7.814 9.505 1.00 0.00 C ATOM 280 NE ARG A 23 13.386 8.634 9.617 1.00 0.00 N ATOM 281 CZ ARG A 23 14.610 8.180 9.371 1.00 0.00 C ATOM 282 NH1 ARG A 23 14.792 6.920 9.000 1.00 0.00 N ATOM 283 NH2 ARG A 23 15.656 8.988 9.495 1.00 0.00 N ATOM 0 H ARG A 23 8.704 4.777 11.029 1.00 0.00 H new ATOM 0 HA ARG A 23 9.367 7.456 11.320 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.802 5.287 11.376 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.929 5.478 9.638 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.706 7.667 11.593 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.834 6.450 11.029 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.280 7.143 8.651 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.324 8.456 9.311 1.00 0.00 H new ATOM 0 HE ARG A 23 13.281 9.608 9.899 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.991 6.296 8.903 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.733 6.575 8.812 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.520 9.958 9.779 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.595 8.639 9.306 1.00 0.00 H new ATOM 297 N LYS A 24 9.362 6.596 8.120 1.00 0.00 N ATOM 298 CA LYS A 24 9.179 7.113 6.769 1.00 0.00 C ATOM 299 C LYS A 24 8.783 5.996 5.808 1.00 0.00 C ATOM 300 O LYS A 24 9.242 4.862 5.937 1.00 0.00 O ATOM 301 CB LYS A 24 10.463 7.788 6.281 1.00 0.00 C ATOM 302 CG LYS A 24 10.364 8.331 4.866 1.00 0.00 C ATOM 303 CD LYS A 24 9.901 9.778 4.854 1.00 0.00 C ATOM 304 CE LYS A 24 8.390 9.879 4.720 1.00 0.00 C ATOM 305 NZ LYS A 24 7.882 11.210 5.154 1.00 0.00 N ATOM 0 H LYS A 24 9.636 5.614 8.162 1.00 0.00 H new ATOM 0 HA LYS A 24 8.375 7.849 6.794 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.714 8.605 6.958 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.282 7.070 6.329 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.336 8.255 4.378 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.669 7.721 4.289 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.219 10.271 5.773 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.377 10.306 4.028 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.105 9.702 3.683 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.919 9.098 5.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.848 11.239 5.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.132 11.369 6.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.311 11.954 4.567 1.00 0.00 H new ATOM 319 N ALA A 25 7.928 6.326 4.846 1.00 0.00 N ATOM 320 CA ALA A 25 7.473 5.352 3.861 1.00 0.00 C ATOM 321 C ALA A 25 8.004 5.686 2.472 1.00 0.00 C ATOM 322 O ALA A 25 7.955 6.837 2.038 1.00 0.00 O ATOM 323 CB ALA A 25 5.953 5.288 3.846 1.00 0.00 C ATOM 0 H ALA A 25 7.536 7.260 4.728 1.00 0.00 H new ATOM 0 HA ALA A 25 7.864 4.375 4.145 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.627 4.557 3.106 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.592 4.993 4.831 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.550 6.268 3.590 1.00 0.00 H new ATOM 329 N SER A 26 8.513 4.673 1.778 1.00 0.00 N ATOM 330 CA SER A 26 9.058 4.861 0.439 1.00 0.00 C ATOM 331 C SER A 26 8.175 4.186 -0.607 1.00 0.00 C ATOM 332 O SER A 26 8.021 4.687 -1.720 1.00 0.00 O ATOM 333 CB SER A 26 10.480 4.301 0.360 1.00 0.00 C ATOM 334 OG SER A 26 10.998 4.407 -0.954 1.00 0.00 O ATOM 0 H SER A 26 8.559 3.714 2.121 1.00 0.00 H new ATOM 0 HA SER A 26 9.084 5.931 0.232 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.125 4.840 1.053 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.480 3.256 0.671 1.00 0.00 H new ATOM 0 HG SER A 26 11.908 4.044 -0.977 1.00 0.00 H new ATOM 340 N GLU A 27 7.599 3.046 -0.239 1.00 0.00 N ATOM 341 CA GLU A 27 6.733 2.302 -1.145 1.00 0.00 C ATOM 342 C GLU A 27 5.273 2.409 -0.713 1.00 0.00 C ATOM 343 O GLU A 27 4.945 3.122 0.237 1.00 0.00 O ATOM 344 CB GLU A 27 7.153 0.831 -1.196 1.00 0.00 C ATOM 345 CG GLU A 27 8.260 0.550 -2.198 1.00 0.00 C ATOM 346 CD GLU A 27 7.801 0.708 -3.634 1.00 0.00 C ATOM 347 OE1 GLU A 27 6.583 0.587 -3.884 1.00 0.00 O ATOM 348 OE2 GLU A 27 8.658 0.952 -4.508 1.00 0.00 O ATOM 0 H GLU A 27 7.716 2.618 0.679 1.00 0.00 H new ATOM 0 HA GLU A 27 6.833 2.736 -2.140 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.484 0.522 -0.205 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.284 0.222 -1.446 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.094 1.226 -2.011 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.631 -0.464 -2.049 1.00 0.00 H new ATOM 355 N THR A 28 4.399 1.697 -1.417 1.00 0.00 N ATOM 356 CA THR A 28 2.975 1.713 -1.109 1.00 0.00 C ATOM 357 C THR A 28 2.295 0.434 -1.583 1.00 0.00 C ATOM 358 O THR A 28 2.629 -0.104 -2.640 1.00 0.00 O ATOM 359 CB THR A 28 2.274 2.923 -1.755 1.00 0.00 C ATOM 360 OG1 THR A 28 3.029 4.115 -1.511 1.00 0.00 O ATOM 361 CG2 THR A 28 0.864 3.088 -1.207 1.00 0.00 C ATOM 0 H THR A 28 4.653 1.101 -2.205 1.00 0.00 H new ATOM 0 HA THR A 28 2.887 1.787 -0.025 1.00 0.00 H new ATOM 0 HB THR A 28 2.211 2.747 -2.829 1.00 0.00 H new ATOM 0 HG1 THR A 28 2.577 4.879 -1.926 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.389 3.949 -1.678 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.283 2.191 -1.421 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.908 3.243 -0.129 1.00 0.00 H new ATOM 369 N CYS A 29 1.339 -0.050 -0.797 1.00 0.00 N ATOM 370 CA CYS A 29 0.611 -1.266 -1.136 1.00 0.00 C ATOM 371 C CYS A 29 0.190 -1.257 -2.603 1.00 0.00 C ATOM 372 O CYS A 29 -0.548 -0.376 -3.042 1.00 0.00 O ATOM 373 CB CYS A 29 -0.621 -1.415 -0.242 1.00 0.00 C ATOM 374 SG CYS A 29 -1.705 -2.807 -0.695 1.00 0.00 S ATOM 0 H CYS A 29 1.050 0.383 0.080 1.00 0.00 H new ATOM 0 HA CYS A 29 1.275 -2.114 -0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.294 -1.544 0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.198 -0.491 -0.281 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.289 -3.890 -0.109 1.00 0.00 H new ATOM 379 N SER A 30 0.665 -2.245 -3.355 1.00 0.00 N ATOM 380 CA SER A 30 0.341 -2.349 -4.773 1.00 0.00 C ATOM 381 C SER A 30 -1.009 -3.031 -4.973 1.00 0.00 C ATOM 382 O SER A 30 -1.231 -3.712 -5.974 1.00 0.00 O ATOM 383 CB SER A 30 1.432 -3.127 -5.511 1.00 0.00 C ATOM 384 OG SER A 30 1.153 -3.206 -6.899 1.00 0.00 O ATOM 0 H SER A 30 1.275 -2.984 -3.006 1.00 0.00 H new ATOM 0 HA SER A 30 0.283 -1.340 -5.182 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.396 -2.642 -5.358 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.511 -4.131 -5.095 1.00 0.00 H new ATOM 0 HG SER A 30 0.225 -3.493 -7.030 1.00 0.00 H new ATOM 390 N GLY A 31 -1.909 -2.842 -4.013 1.00 0.00 N ATOM 391 CA GLY A 31 -3.226 -3.444 -4.101 1.00 0.00 C ATOM 392 C GLY A 31 -4.339 -2.436 -3.899 1.00 0.00 C ATOM 393 O GLY A 31 -5.374 -2.501 -4.563 1.00 0.00 O ATOM 0 H GLY A 31 -1.749 -2.282 -3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.341 -3.917 -5.076 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.313 -4.231 -3.352 1.00 0.00 H new ATOM 397 N CYS A 32 -4.129 -1.501 -2.978 1.00 0.00 N ATOM 398 CA CYS A 32 -5.123 -0.476 -2.687 1.00 0.00 C ATOM 399 C CYS A 32 -4.516 0.919 -2.803 1.00 0.00 C ATOM 400 O CYS A 32 -5.232 1.910 -2.941 1.00 0.00 O ATOM 401 CB CYS A 32 -5.701 -0.678 -1.285 1.00 0.00 C ATOM 402 SG CYS A 32 -4.456 -0.643 0.044 1.00 0.00 S ATOM 0 H CYS A 32 -3.278 -1.433 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.925 -0.566 -3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.443 0.098 -1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.224 -1.634 -1.253 1.00 0.00 H new ATOM 0 HG CYS A 32 -3.475 -1.441 -0.259 1.00 0.00 H new ATOM 407 N ASN A 33 -3.189 0.988 -2.745 1.00 0.00 N ATOM 408 CA ASN A 33 -2.485 2.261 -2.842 1.00 0.00 C ATOM 409 C ASN A 33 -2.832 3.166 -1.665 1.00 0.00 C ATOM 410 O ASN A 33 -2.921 4.386 -1.810 1.00 0.00 O ATOM 411 CB ASN A 33 -2.832 2.960 -4.158 1.00 0.00 C ATOM 412 CG ASN A 33 -2.024 4.226 -4.371 1.00 0.00 C ATOM 413 OD1 ASN A 33 -0.856 4.302 -3.988 1.00 0.00 O ATOM 414 ND2 ASN A 33 -2.644 5.228 -4.984 1.00 0.00 N ATOM 0 H ASN A 33 -2.581 0.177 -2.631 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.414 2.058 -2.817 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.655 2.275 -4.988 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.894 3.204 -4.167 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -2.151 6.105 -5.154 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.613 5.121 -5.284 1.00 0.00 H new ATOM 421 N THR A 34 -3.028 2.561 -0.497 1.00 0.00 N ATOM 422 CA THR A 34 -3.366 3.312 0.705 1.00 0.00 C ATOM 423 C THR A 34 -2.341 3.074 1.808 1.00 0.00 C ATOM 424 O THR A 34 -1.906 4.012 2.476 1.00 0.00 O ATOM 425 CB THR A 34 -4.764 2.933 1.229 1.00 0.00 C ATOM 426 OG1 THR A 34 -5.766 3.344 0.293 1.00 0.00 O ATOM 427 CG2 THR A 34 -5.029 3.580 2.580 1.00 0.00 C ATOM 0 H THR A 34 -2.958 1.553 -0.359 1.00 0.00 H new ATOM 0 HA THR A 34 -3.362 4.367 0.430 1.00 0.00 H new ATOM 0 HB THR A 34 -4.802 1.850 1.349 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.652 3.098 0.633 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.022 3.298 2.930 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.282 3.242 3.298 1.00 0.00 H new ATOM 0 HG23 THR A 34 -4.973 4.664 2.481 1.00 0.00 H new ATOM 435 N ALA A 35 -1.958 1.815 1.993 1.00 0.00 N ATOM 436 CA ALA A 35 -0.982 1.455 3.013 1.00 0.00 C ATOM 437 C ALA A 35 0.431 1.826 2.576 1.00 0.00 C ATOM 438 O ALA A 35 0.910 1.369 1.538 1.00 0.00 O ATOM 439 CB ALA A 35 -1.067 -0.032 3.324 1.00 0.00 C ATOM 0 H ALA A 35 -2.309 1.027 1.449 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.214 2.018 3.917 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.332 -0.287 4.088 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.066 -0.271 3.688 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.864 -0.605 2.419 1.00 0.00 H new ATOM 445 N ARG A 36 1.093 2.658 3.374 1.00 0.00 N ATOM 446 CA ARG A 36 2.451 3.092 3.067 1.00 0.00 C ATOM 447 C ARG A 36 3.476 2.219 3.785 1.00 0.00 C ATOM 448 O ARG A 36 3.207 1.687 4.863 1.00 0.00 O ATOM 449 CB ARG A 36 2.643 4.556 3.467 1.00 0.00 C ATOM 450 CG ARG A 36 1.615 5.494 2.856 1.00 0.00 C ATOM 451 CD ARG A 36 1.644 5.439 1.337 1.00 0.00 C ATOM 452 NE ARG A 36 0.552 6.204 0.741 1.00 0.00 N ATOM 453 CZ ARG A 36 0.596 7.517 0.546 1.00 0.00 C ATOM 454 NH1 ARG A 36 1.672 8.208 0.898 1.00 0.00 N ATOM 455 NH2 ARG A 36 -0.438 8.143 -0.002 1.00 0.00 N ATOM 0 H ARG A 36 0.711 3.045 4.237 1.00 0.00 H new ATOM 0 HA ARG A 36 2.604 2.992 1.992 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.596 4.636 4.553 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.640 4.878 3.167 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.620 5.227 3.212 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.809 6.514 3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.597 5.828 0.978 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.580 4.401 1.010 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.290 5.703 0.459 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.469 7.731 1.320 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.703 9.216 0.747 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.268 7.616 -0.274 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.403 9.151 -0.151 1.00 0.00 H new ATOM 469 N TYR A 37 4.649 2.074 3.180 1.00 0.00 N ATOM 470 CA TYR A 37 5.713 1.263 3.760 1.00 0.00 C ATOM 471 C TYR A 37 7.085 1.837 3.417 1.00 0.00 C ATOM 472 O TYR A 37 7.262 2.476 2.379 1.00 0.00 O ATOM 473 CB TYR A 37 5.613 -0.179 3.261 1.00 0.00 C ATOM 474 CG TYR A 37 4.427 -0.932 3.820 1.00 0.00 C ATOM 475 CD1 TYR A 37 4.228 -1.035 5.192 1.00 0.00 C ATOM 476 CD2 TYR A 37 3.505 -1.541 2.978 1.00 0.00 C ATOM 477 CE1 TYR A 37 3.147 -1.722 5.707 1.00 0.00 C ATOM 478 CE2 TYR A 37 2.420 -2.229 3.484 1.00 0.00 C ATOM 479 CZ TYR A 37 2.245 -2.317 4.849 1.00 0.00 C ATOM 480 OH TYR A 37 1.166 -3.003 5.358 1.00 0.00 O ATOM 0 H TYR A 37 4.888 2.507 2.288 1.00 0.00 H new ATOM 0 HA TYR A 37 5.594 1.275 4.843 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.550 -0.175 2.173 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.527 -0.710 3.525 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.931 -0.570 5.867 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.639 -1.475 1.908 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.008 -1.793 6.776 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.712 -2.696 2.815 1.00 0.00 H new ATOM 0 HH TYR A 37 1.146 -2.905 6.333 1.00 0.00 H new ATOM 490 N CYS A 38 8.053 1.606 4.297 1.00 0.00 N ATOM 491 CA CYS A 38 9.409 2.098 4.090 1.00 0.00 C ATOM 492 C CYS A 38 10.127 1.281 3.020 1.00 0.00 C ATOM 493 O CYS A 38 11.275 1.561 2.676 1.00 0.00 O ATOM 494 CB CYS A 38 10.198 2.048 5.400 1.00 0.00 C ATOM 495 SG CYS A 38 10.248 0.401 6.175 1.00 0.00 S ATOM 0 H CYS A 38 7.923 1.080 5.161 1.00 0.00 H new ATOM 0 HA CYS A 38 9.345 3.132 3.751 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.219 2.379 5.210 1.00 0.00 H new ATOM 0 HB3 CYS A 38 9.759 2.756 6.103 1.00 0.00 H new ATOM 0 HG CYS A 38 9.035 -0.028 6.361 1.00 0.00 H new ATOM 500 N GLY A 39 9.442 0.269 2.496 1.00 0.00 N ATOM 501 CA GLY A 39 10.029 -0.573 1.471 1.00 0.00 C ATOM 502 C GLY A 39 9.273 -1.874 1.285 1.00 0.00 C ATOM 503 O GLY A 39 8.719 -2.419 2.239 1.00 0.00 O ATOM 0 H GLY A 39 8.490 0.018 2.764 1.00 0.00 H new ATOM 0 HA2 GLY A 39 10.049 -0.030 0.526 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.064 -0.792 1.734 1.00 0.00 H new ATOM 507 N SER A 40 9.248 -2.371 0.053 1.00 0.00 N ATOM 508 CA SER A 40 8.549 -3.613 -0.256 1.00 0.00 C ATOM 509 C SER A 40 8.714 -4.625 0.873 1.00 0.00 C ATOM 510 O SER A 40 7.742 -5.229 1.328 1.00 0.00 O ATOM 511 CB SER A 40 9.072 -4.205 -1.567 1.00 0.00 C ATOM 512 OG SER A 40 8.839 -3.324 -2.653 1.00 0.00 O ATOM 0 H SER A 40 9.704 -1.933 -0.748 1.00 0.00 H new ATOM 0 HA SER A 40 7.488 -3.386 -0.365 1.00 0.00 H new ATOM 0 HB2 SER A 40 10.140 -4.405 -1.479 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.584 -5.161 -1.759 1.00 0.00 H new ATOM 0 HG SER A 40 9.184 -3.724 -3.479 1.00 0.00 H new ATOM 518 N PHE A 41 9.952 -4.805 1.322 1.00 0.00 N ATOM 519 CA PHE A 41 10.246 -5.744 2.398 1.00 0.00 C ATOM 520 C PHE A 41 9.272 -5.564 3.558 1.00 0.00 C ATOM 521 O PHE A 41 8.710 -6.534 4.069 1.00 0.00 O ATOM 522 CB PHE A 41 11.683 -5.555 2.889 1.00 0.00 C ATOM 523 CG PHE A 41 12.248 -6.769 3.570 1.00 0.00 C ATOM 524 CD1 PHE A 41 11.707 -7.227 4.761 1.00 0.00 C ATOM 525 CD2 PHE A 41 13.320 -7.452 3.020 1.00 0.00 C ATOM 526 CE1 PHE A 41 12.224 -8.344 5.390 1.00 0.00 C ATOM 527 CE2 PHE A 41 13.841 -8.570 3.644 1.00 0.00 C ATOM 528 CZ PHE A 41 13.293 -9.015 4.831 1.00 0.00 C ATOM 0 H PHE A 41 10.768 -4.313 0.957 1.00 0.00 H new ATOM 0 HA PHE A 41 10.133 -6.755 2.006 1.00 0.00 H new ATOM 0 HB2 PHE A 41 12.317 -5.296 2.041 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.715 -4.713 3.580 1.00 0.00 H new ATOM 0 HD1 PHE A 41 10.871 -6.705 5.203 1.00 0.00 H new ATOM 0 HD2 PHE A 41 13.754 -7.107 2.093 1.00 0.00 H new ATOM 0 HE1 PHE A 41 11.792 -8.691 6.317 1.00 0.00 H new ATOM 0 HE2 PHE A 41 14.676 -9.095 3.204 1.00 0.00 H new ATOM 0 HZ PHE A 41 13.700 -9.887 5.321 1.00 0.00 H new ATOM 538 N CYS A 42 9.076 -4.316 3.971 1.00 0.00 N ATOM 539 CA CYS A 42 8.171 -4.007 5.071 1.00 0.00 C ATOM 540 C CYS A 42 6.722 -4.279 4.677 1.00 0.00 C ATOM 541 O CYS A 42 5.874 -4.535 5.531 1.00 0.00 O ATOM 542 CB CYS A 42 8.330 -2.546 5.495 1.00 0.00 C ATOM 543 SG CYS A 42 7.644 -2.170 7.140 1.00 0.00 S ATOM 0 H CYS A 42 9.532 -3.502 3.560 1.00 0.00 H new ATOM 0 HA CYS A 42 8.428 -4.652 5.911 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.390 -2.290 5.488 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.843 -1.909 4.756 1.00 0.00 H new ATOM 0 HG CYS A 42 7.203 -0.947 7.157 1.00 0.00 H new ATOM 548 N GLN A 43 6.448 -4.220 3.378 1.00 0.00 N ATOM 549 CA GLN A 43 5.102 -4.459 2.870 1.00 0.00 C ATOM 550 C GLN A 43 4.762 -5.946 2.907 1.00 0.00 C ATOM 551 O GLN A 43 3.707 -6.340 3.405 1.00 0.00 O ATOM 552 CB GLN A 43 4.971 -3.930 1.441 1.00 0.00 C ATOM 553 CG GLN A 43 3.676 -4.337 0.757 1.00 0.00 C ATOM 554 CD GLN A 43 3.757 -4.238 -0.753 1.00 0.00 C ATOM 555 OE1 GLN A 43 4.755 -3.772 -1.304 1.00 0.00 O ATOM 556 NE2 GLN A 43 2.705 -4.678 -1.433 1.00 0.00 N ATOM 0 H GLN A 43 7.139 -4.009 2.658 1.00 0.00 H new ATOM 0 HA GLN A 43 4.400 -3.928 3.512 1.00 0.00 H new ATOM 0 HB2 GLN A 43 5.037 -2.842 1.458 1.00 0.00 H new ATOM 0 HB3 GLN A 43 5.813 -4.291 0.850 1.00 0.00 H new ATOM 0 HG2 GLN A 43 3.428 -5.361 1.037 1.00 0.00 H new ATOM 0 HG3 GLN A 43 2.865 -3.703 1.116 1.00 0.00 H new ATOM 0 HE21 GLN A 43 1.899 -5.057 -0.936 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.703 -4.637 -2.452 1.00 0.00 H new ATOM 565 N HIS A 44 5.662 -6.767 2.377 1.00 0.00 N ATOM 566 CA HIS A 44 5.458 -8.211 2.350 1.00 0.00 C ATOM 567 C HIS A 44 5.163 -8.744 3.748 1.00 0.00 C ATOM 568 O HIS A 44 4.285 -9.588 3.930 1.00 0.00 O ATOM 569 CB HIS A 44 6.689 -8.911 1.774 1.00 0.00 C ATOM 570 CG HIS A 44 6.773 -8.843 0.280 1.00 0.00 C ATOM 571 ND1 HIS A 44 6.574 -9.937 -0.536 1.00 0.00 N ATOM 572 CD2 HIS A 44 7.033 -7.802 -0.546 1.00 0.00 C ATOM 573 CE1 HIS A 44 6.711 -9.573 -1.798 1.00 0.00 C ATOM 574 NE2 HIS A 44 6.989 -8.282 -1.832 1.00 0.00 N ATOM 0 H HIS A 44 6.540 -6.457 1.960 1.00 0.00 H new ATOM 0 HA HIS A 44 4.599 -8.420 1.712 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.585 -8.461 2.201 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.679 -9.957 2.082 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.237 -6.784 -0.249 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.612 -10.221 -2.657 1.00 0.00 H new ATOM 0 HE2 HIS A 44 7.146 -7.731 -2.676 1.00 0.00 H new ATOM 583 N LYS A 45 5.902 -8.247 4.734 1.00 0.00 N ATOM 584 CA LYS A 45 5.721 -8.673 6.117 1.00 0.00 C ATOM 585 C LYS A 45 4.431 -8.101 6.697 1.00 0.00 C ATOM 586 O LYS A 45 3.727 -8.773 7.451 1.00 0.00 O ATOM 587 CB LYS A 45 6.914 -8.233 6.968 1.00 0.00 C ATOM 588 CG LYS A 45 6.991 -6.730 7.177 1.00 0.00 C ATOM 589 CD LYS A 45 8.077 -6.361 8.174 1.00 0.00 C ATOM 590 CE LYS A 45 9.465 -6.589 7.596 1.00 0.00 C ATOM 591 NZ LYS A 45 10.497 -6.710 8.662 1.00 0.00 N ATOM 0 H LYS A 45 6.633 -7.548 4.601 1.00 0.00 H new ATOM 0 HA LYS A 45 5.655 -9.761 6.131 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.857 -8.724 7.939 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.834 -8.573 6.492 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.188 -6.239 6.224 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.029 -6.361 7.532 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.969 -5.315 8.461 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.957 -6.954 9.080 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.461 -7.495 6.990 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.723 -5.763 6.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.429 -6.865 8.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.518 -5.836 9.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.266 -7.514 9.280 1.00 0.00 H new ATOM 605 N ASP A 46 4.126 -6.858 6.339 1.00 0.00 N ATOM 606 CA ASP A 46 2.919 -6.198 6.822 1.00 0.00 C ATOM 607 C ASP A 46 1.781 -6.342 5.816 1.00 0.00 C ATOM 608 O ASP A 46 0.766 -5.652 5.910 1.00 0.00 O ATOM 609 CB ASP A 46 3.195 -4.717 7.090 1.00 0.00 C ATOM 610 CG ASP A 46 2.342 -4.163 8.214 1.00 0.00 C ATOM 611 OD1 ASP A 46 2.289 -4.800 9.287 1.00 0.00 O ATOM 612 OD2 ASP A 46 1.726 -3.094 8.020 1.00 0.00 O ATOM 0 H ASP A 46 4.698 -6.288 5.716 1.00 0.00 H new ATOM 0 HA ASP A 46 2.619 -6.679 7.753 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.248 -4.586 7.339 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.009 -4.145 6.181 1.00 0.00 H new ATOM 617 N TRP A 47 1.958 -7.242 4.856 1.00 0.00 N ATOM 618 CA TRP A 47 0.946 -7.476 3.832 1.00 0.00 C ATOM 619 C TRP A 47 -0.071 -8.511 4.299 1.00 0.00 C ATOM 620 O TRP A 47 -1.242 -8.193 4.506 1.00 0.00 O ATOM 621 CB TRP A 47 1.605 -7.940 2.532 1.00 0.00 C ATOM 622 CG TRP A 47 0.627 -8.473 1.528 1.00 0.00 C ATOM 623 CD1 TRP A 47 0.609 -9.727 0.987 1.00 0.00 C ATOM 624 CD2 TRP A 47 -0.473 -7.766 0.944 1.00 0.00 C ATOM 625 NE1 TRP A 47 -0.436 -9.842 0.102 1.00 0.00 N ATOM 626 CE2 TRP A 47 -1.115 -8.653 0.059 1.00 0.00 C ATOM 627 CE3 TRP A 47 -0.978 -6.470 1.085 1.00 0.00 C ATOM 628 CZ2 TRP A 47 -2.235 -8.284 -0.682 1.00 0.00 C ATOM 629 CZ3 TRP A 47 -2.089 -6.106 0.349 1.00 0.00 C ATOM 630 CH2 TRP A 47 -2.709 -7.009 -0.524 1.00 0.00 C ATOM 0 H TRP A 47 2.792 -7.822 4.765 1.00 0.00 H new ATOM 0 HA TRP A 47 0.423 -6.537 3.651 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.149 -7.105 2.091 1.00 0.00 H new ATOM 0 HB3 TRP A 47 2.338 -8.713 2.761 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.312 -10.513 1.220 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -0.668 -10.677 -0.436 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.508 -5.767 1.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -2.713 -8.979 -1.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.487 -5.107 0.449 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.577 -6.694 -1.083 1.00 0.00 H new ATOM 641 N GLU A 48 0.383 -9.750 4.463 1.00 0.00 N ATOM 642 CA GLU A 48 -0.490 -10.830 4.905 1.00 0.00 C ATOM 643 C GLU A 48 -1.425 -10.356 6.014 1.00 0.00 C ATOM 644 O GLU A 48 -2.494 -10.928 6.228 1.00 0.00 O ATOM 645 CB GLU A 48 0.340 -12.018 5.396 1.00 0.00 C ATOM 646 CG GLU A 48 1.254 -11.681 6.562 1.00 0.00 C ATOM 647 CD GLU A 48 2.113 -12.856 6.989 1.00 0.00 C ATOM 648 OE1 GLU A 48 1.624 -13.691 7.779 1.00 0.00 O ATOM 649 OE2 GLU A 48 3.272 -12.940 6.534 1.00 0.00 O ATOM 0 H GLU A 48 1.350 -10.030 4.296 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.094 -11.145 4.054 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.333 -12.822 5.693 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.943 -12.396 4.570 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.898 -10.847 6.284 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.651 -11.350 7.408 1.00 0.00 H new ATOM 656 N LYS A 49 -1.014 -9.306 6.717 1.00 0.00 N ATOM 657 CA LYS A 49 -1.813 -8.752 7.803 1.00 0.00 C ATOM 658 C LYS A 49 -2.678 -7.597 7.309 1.00 0.00 C ATOM 659 O LYS A 49 -3.848 -7.484 7.676 1.00 0.00 O ATOM 660 CB LYS A 49 -0.905 -8.273 8.938 1.00 0.00 C ATOM 661 CG LYS A 49 -0.023 -9.367 9.515 1.00 0.00 C ATOM 662 CD LYS A 49 0.732 -8.885 10.742 1.00 0.00 C ATOM 663 CE LYS A 49 1.571 -9.998 11.353 1.00 0.00 C ATOM 664 NZ LYS A 49 2.827 -10.229 10.588 1.00 0.00 N ATOM 0 H LYS A 49 -0.131 -8.821 6.554 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.468 -9.539 8.176 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.273 -7.465 8.570 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.522 -7.857 9.735 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.636 -10.229 9.779 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.687 -9.701 8.758 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.377 -8.050 10.469 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.025 -8.513 11.483 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.815 -9.744 12.384 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.988 -10.919 11.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.370 -10.994 11.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.594 -10.496 9.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.395 -9.358 10.583 1.00 0.00 H new ATOM 678 N HIS A 50 -2.096 -6.743 6.473 1.00 0.00 N ATOM 679 CA HIS A 50 -2.816 -5.598 5.926 1.00 0.00 C ATOM 680 C HIS A 50 -3.889 -6.051 4.940 1.00 0.00 C ATOM 681 O HIS A 50 -5.052 -5.662 5.050 1.00 0.00 O ATOM 682 CB HIS A 50 -1.844 -4.640 5.236 1.00 0.00 C ATOM 683 CG HIS A 50 -2.516 -3.657 4.329 1.00 0.00 C ATOM 684 ND1 HIS A 50 -3.275 -2.603 4.791 1.00 0.00 N ATOM 685 CD2 HIS A 50 -2.538 -3.570 2.978 1.00 0.00 C ATOM 686 CE1 HIS A 50 -3.737 -1.911 3.765 1.00 0.00 C ATOM 687 NE2 HIS A 50 -3.304 -2.477 2.653 1.00 0.00 N ATOM 0 H HIS A 50 -1.129 -6.822 6.160 1.00 0.00 H new ATOM 0 HA HIS A 50 -3.303 -5.078 6.751 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.282 -4.096 5.995 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.123 -5.220 4.660 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.045 -4.236 2.285 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.362 -1.032 3.825 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -3.506 -2.155 1.706 1.00 0.00 H new ATOM 696 N HIS A 51 -3.490 -6.876 3.977 1.00 0.00 N ATOM 697 CA HIS A 51 -4.417 -7.381 2.971 1.00 0.00 C ATOM 698 C HIS A 51 -5.736 -7.805 3.611 1.00 0.00 C ATOM 699 O HIS A 51 -6.765 -7.887 2.941 1.00 0.00 O ATOM 700 CB HIS A 51 -3.798 -8.562 2.223 1.00 0.00 C ATOM 701 CG HIS A 51 -4.807 -9.446 1.557 1.00 0.00 C ATOM 702 ND1 HIS A 51 -5.700 -8.987 0.611 1.00 0.00 N ATOM 703 CD2 HIS A 51 -5.061 -10.767 1.702 1.00 0.00 C ATOM 704 CE1 HIS A 51 -6.461 -9.989 0.206 1.00 0.00 C ATOM 705 NE2 HIS A 51 -6.093 -11.080 0.852 1.00 0.00 N ATOM 0 H HIS A 51 -2.531 -7.209 3.872 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.618 -6.577 2.263 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -3.107 -8.182 1.470 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.212 -9.157 2.923 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -5.763 -8.025 0.277 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.547 -11.449 2.364 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -7.250 -9.926 -0.529 1.00 0.00 H new ATOM 714 N HIS A 52 -5.696 -8.074 4.913 1.00 0.00 N ATOM 715 CA HIS A 52 -6.888 -8.489 5.644 1.00 0.00 C ATOM 716 C HIS A 52 -7.939 -7.383 5.643 1.00 0.00 C ATOM 717 O HIS A 52 -9.049 -7.569 6.143 1.00 0.00 O ATOM 718 CB HIS A 52 -6.526 -8.863 7.081 1.00 0.00 C ATOM 719 CG HIS A 52 -5.705 -10.111 7.187 1.00 0.00 C ATOM 720 ND1 HIS A 52 -5.779 -11.140 6.272 1.00 0.00 N ATOM 721 CD2 HIS A 52 -4.787 -10.492 8.106 1.00 0.00 C ATOM 722 CE1 HIS A 52 -4.944 -12.101 6.624 1.00 0.00 C ATOM 723 NE2 HIS A 52 -4.329 -11.732 7.734 1.00 0.00 N ATOM 0 H HIS A 52 -4.852 -8.012 5.482 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.305 -9.363 5.143 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.978 -8.038 7.535 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.443 -8.991 7.656 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.473 -9.926 8.971 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.790 -13.030 6.095 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.628 -12.279 8.233 1.00 0.00 H new ATOM 732 N ILE A 53 -7.581 -6.234 5.080 1.00 0.00 N ATOM 733 CA ILE A 53 -8.494 -5.099 5.015 1.00 0.00 C ATOM 734 C ILE A 53 -8.713 -4.653 3.573 1.00 0.00 C ATOM 735 O ILE A 53 -9.787 -4.166 3.219 1.00 0.00 O ATOM 736 CB ILE A 53 -7.969 -3.907 5.836 1.00 0.00 C ATOM 737 CG1 ILE A 53 -6.934 -3.120 5.029 1.00 0.00 C ATOM 738 CG2 ILE A 53 -7.370 -4.390 7.148 1.00 0.00 C ATOM 739 CD1 ILE A 53 -6.388 -1.913 5.759 1.00 0.00 C ATOM 0 H ILE A 53 -6.666 -6.064 4.663 1.00 0.00 H new ATOM 0 HA ILE A 53 -9.442 -5.431 5.438 1.00 0.00 H new ATOM 0 HB ILE A 53 -8.805 -3.245 6.063 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.108 -3.782 4.770 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -7.387 -2.794 4.093 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.003 -3.536 7.717 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -8.133 -4.911 7.727 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -6.544 -5.070 6.942 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -5.660 -1.404 5.127 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -7.204 -1.230 5.995 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -5.905 -2.234 6.682 1.00 0.00 H new ATOM 751 N CYS A 54 -7.688 -4.823 2.744 1.00 0.00 N ATOM 752 CA CYS A 54 -7.768 -4.439 1.340 1.00 0.00 C ATOM 753 C CYS A 54 -7.825 -5.671 0.442 1.00 0.00 C ATOM 754 O CYS A 54 -7.471 -6.774 0.860 1.00 0.00 O ATOM 755 CB CYS A 54 -6.567 -3.571 0.958 1.00 0.00 C ATOM 756 SG CYS A 54 -5.025 -4.507 0.703 1.00 0.00 S ATOM 0 H CYS A 54 -6.792 -5.224 3.021 1.00 0.00 H new ATOM 0 HA CYS A 54 -8.683 -3.864 1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.803 -3.024 0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -6.404 -2.830 1.740 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.106 -3.712 0.240 1.00 0.00 H new ATOM 761 N SER A 55 -8.272 -5.476 -0.794 1.00 0.00 N ATOM 762 CA SER A 55 -8.379 -6.571 -1.751 1.00 0.00 C ATOM 763 C SER A 55 -6.999 -7.104 -2.123 1.00 0.00 C ATOM 764 O SER A 55 -6.658 -8.246 -1.816 1.00 0.00 O ATOM 765 CB SER A 55 -9.115 -6.107 -3.009 1.00 0.00 C ATOM 766 OG SER A 55 -10.512 -6.024 -2.782 1.00 0.00 O ATOM 0 H SER A 55 -8.566 -4.569 -1.157 1.00 0.00 H new ATOM 0 HA SER A 55 -8.946 -7.376 -1.283 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.735 -5.133 -3.318 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.917 -6.800 -3.826 1.00 0.00 H new ATOM 0 HG SER A 55 -10.959 -5.724 -3.601 1.00 0.00 H new ATOM 772 N GLY A 56 -6.207 -6.267 -2.787 1.00 0.00 N ATOM 773 CA GLY A 56 -4.873 -6.670 -3.191 1.00 0.00 C ATOM 774 C GLY A 56 -4.736 -6.796 -4.695 1.00 0.00 C ATOM 775 O GLY A 56 -5.724 -6.857 -5.427 1.00 0.00 O ATOM 0 H GLY A 56 -6.466 -5.317 -3.052 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.150 -5.942 -2.823 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.629 -7.625 -2.726 1.00 0.00 H new ATOM 779 N PRO A 57 -3.485 -6.835 -5.178 1.00 0.00 N ATOM 780 CA PRO A 57 -3.192 -6.953 -6.609 1.00 0.00 C ATOM 781 C PRO A 57 -3.553 -8.327 -7.163 1.00 0.00 C ATOM 782 O PRO A 57 -3.991 -8.450 -8.307 1.00 0.00 O ATOM 783 CB PRO A 57 -1.680 -6.728 -6.682 1.00 0.00 C ATOM 784 CG PRO A 57 -1.173 -7.125 -5.339 1.00 0.00 C ATOM 785 CD PRO A 57 -2.260 -6.767 -4.363 1.00 0.00 C ATOM 0 HA PRO A 57 -3.771 -6.246 -7.203 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -1.228 -7.330 -7.470 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.445 -5.687 -6.902 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -0.954 -8.192 -5.305 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.247 -6.601 -5.101 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -2.295 -7.465 -3.526 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -2.111 -5.772 -3.943 1.00 0.00 H new