USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 468 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 19 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 23 GLN : amide:sc= -2.46! K(o=-2.5!,f=-1.4) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot -136:sc= 0.653 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot -70:sc= -0.846 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl -125:sc= -0.732 (180deg=-1.81!) USER MOD Single : A 72 GLN : amide:sc= -0.278 X(o=-0.28,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.625 1.724 -6.180 1.00 0.00 N ATOM 203 CA ASN A 16 -0.525 2.448 -5.554 1.00 0.00 C ATOM 204 C ASN A 16 -0.299 1.962 -4.125 1.00 0.00 C ATOM 205 O ASN A 16 -1.010 1.083 -3.638 1.00 0.00 O ATOM 206 CB ASN A 16 -0.809 3.951 -5.555 1.00 0.00 C ATOM 207 CG ASN A 16 -0.297 4.634 -6.809 1.00 0.00 C ATOM 208 OD1 ASN A 16 -1.053 4.876 -7.750 1.00 0.00 O ATOM 209 ND2 ASN A 16 0.993 4.949 -6.826 1.00 0.00 N ATOM 0 HA ASN A 16 0.379 2.257 -6.132 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.883 4.115 -5.467 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.344 4.407 -4.681 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.395 5.411 -7.642 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.582 4.729 -6.023 1.00 0.00 H new ATOM 216 N ALA A 17 0.694 2.542 -3.459 1.00 0.00 N ATOM 217 CA ALA A 17 1.012 2.171 -2.085 1.00 0.00 C ATOM 218 C ALA A 17 -0.257 1.952 -1.268 1.00 0.00 C ATOM 219 O ALA A 17 -0.362 0.985 -0.514 1.00 0.00 O ATOM 220 CB ALA A 17 1.881 3.240 -1.438 1.00 0.00 C ATOM 0 H ALA A 17 1.292 3.271 -3.848 1.00 0.00 H new ATOM 0 HA ALA A 17 1.565 1.232 -2.106 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.111 2.950 -0.413 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.808 3.346 -2.002 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.347 4.190 -1.436 1.00 0.00 H new ATOM 226 N TYR A 18 -1.219 2.855 -1.423 1.00 0.00 N ATOM 227 CA TYR A 18 -2.480 2.761 -0.698 1.00 0.00 C ATOM 228 C TYR A 18 -3.182 1.440 -0.995 1.00 0.00 C ATOM 229 O TYR A 18 -3.583 0.718 -0.082 1.00 0.00 O ATOM 230 CB TYR A 18 -3.392 3.932 -1.067 1.00 0.00 C ATOM 231 CG TYR A 18 -4.650 4.007 -0.230 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.595 4.370 1.111 1.00 0.00 C ATOM 233 CD2 TYR A 18 -5.892 3.715 -0.778 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.740 4.439 1.879 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.043 3.783 -0.018 1.00 0.00 C ATOM 236 CZ TYR A 18 -6.963 4.144 1.311 1.00 0.00 C ATOM 237 OH TYR A 18 -8.106 4.213 2.072 1.00 0.00 O ATOM 0 H TYR A 18 -1.149 3.661 -2.045 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.261 2.802 0.369 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.836 4.863 -0.957 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.669 3.849 -2.118 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.640 4.602 1.559 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.959 3.430 -1.817 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.679 4.722 2.919 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.001 3.555 -0.462 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.671 3.434 1.885 1.00 0.00 H new ATOM 247 N TYR A 19 -3.328 1.131 -2.279 1.00 0.00 N ATOM 248 CA TYR A 19 -3.984 -0.101 -2.698 1.00 0.00 C ATOM 249 C TYR A 19 -3.354 -1.312 -2.016 1.00 0.00 C ATOM 250 O TYR A 19 -4.054 -2.165 -1.469 1.00 0.00 O ATOM 251 CB TYR A 19 -3.900 -0.257 -4.217 1.00 0.00 C ATOM 252 CG TYR A 19 -4.595 -1.495 -4.739 1.00 0.00 C ATOM 253 CD1 TYR A 19 -5.974 -1.526 -4.903 1.00 0.00 C ATOM 254 CD2 TYR A 19 -3.870 -2.634 -5.068 1.00 0.00 C ATOM 255 CE1 TYR A 19 -6.612 -2.655 -5.377 1.00 0.00 C ATOM 256 CE2 TYR A 19 -4.500 -3.767 -5.546 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.871 -3.773 -5.697 1.00 0.00 C ATOM 258 OH TYR A 19 -6.503 -4.899 -6.172 1.00 0.00 O ATOM 0 H TYR A 19 -3.001 1.717 -3.047 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.032 -0.044 -2.403 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.339 0.622 -4.689 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.851 -0.287 -4.513 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.557 -0.652 -4.655 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.797 -2.634 -4.948 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.685 -2.662 -5.496 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.922 -4.643 -5.800 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.838 -5.597 -6.350 1.00 0.00 H new ATOM 268 N PHE A 20 -2.028 -1.381 -2.053 1.00 0.00 N ATOM 269 CA PHE A 20 -1.302 -2.487 -1.439 1.00 0.00 C ATOM 270 C PHE A 20 -1.600 -2.571 0.055 1.00 0.00 C ATOM 271 O PHE A 20 -1.730 -3.661 0.613 1.00 0.00 O ATOM 272 CB PHE A 20 0.202 -2.323 -1.662 1.00 0.00 C ATOM 273 CG PHE A 20 0.696 -2.974 -2.924 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.256 -2.534 -4.163 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.600 -4.023 -2.871 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.708 -3.131 -5.325 1.00 0.00 C ATOM 277 CE2 PHE A 20 2.055 -4.623 -4.029 1.00 0.00 C ATOM 278 CZ PHE A 20 1.609 -4.175 -5.258 1.00 0.00 C ATOM 0 H PHE A 20 -1.434 -0.684 -2.502 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.634 -3.412 -1.910 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.443 -1.260 -1.692 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.736 -2.747 -0.811 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.447 -1.716 -4.221 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.953 -4.376 -1.913 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.357 -2.781 -6.284 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.758 -5.441 -3.974 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.965 -4.641 -6.165 1.00 0.00 H new ATOM 288 N PHE A 21 -1.706 -1.412 0.696 1.00 0.00 N ATOM 289 CA PHE A 21 -1.987 -1.353 2.127 1.00 0.00 C ATOM 290 C PHE A 21 -3.373 -1.913 2.432 1.00 0.00 C ATOM 291 O PHE A 21 -3.532 -2.765 3.306 1.00 0.00 O ATOM 292 CB PHE A 21 -1.884 0.089 2.629 1.00 0.00 C ATOM 293 CG PHE A 21 -2.417 0.277 4.021 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.661 -0.094 5.122 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.672 0.825 4.228 1.00 0.00 C ATOM 296 CE1 PHE A 21 -2.147 0.079 6.404 1.00 0.00 C ATOM 297 CE2 PHE A 21 -4.164 1.001 5.508 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.401 0.627 6.598 1.00 0.00 C ATOM 0 H PHE A 21 -1.602 -0.501 0.248 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.246 -1.964 2.644 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.840 0.401 2.603 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.429 0.743 1.948 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.681 -0.523 4.976 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.273 1.118 3.380 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.548 -0.214 7.253 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.144 1.430 5.656 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.784 0.763 7.599 1.00 0.00 H new ATOM 308 N VAL A 22 -4.374 -1.428 1.706 1.00 0.00 N ATOM 309 CA VAL A 22 -5.747 -1.879 1.897 1.00 0.00 C ATOM 310 C VAL A 22 -5.882 -3.368 1.603 1.00 0.00 C ATOM 311 O VAL A 22 -6.687 -4.062 2.223 1.00 0.00 O ATOM 312 CB VAL A 22 -6.726 -1.098 1.000 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.145 -1.613 1.182 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.649 0.392 1.298 1.00 0.00 C ATOM 0 H VAL A 22 -4.260 -0.722 0.979 1.00 0.00 H new ATOM 0 HA VAL A 22 -5.998 -1.694 2.941 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.440 -1.253 -0.040 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.822 -1.049 0.540 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.186 -2.669 0.914 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.446 -1.491 2.223 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.347 0.928 0.655 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.908 0.568 2.342 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.636 0.749 1.111 1.00 0.00 H new ATOM 324 N GLN A 23 -5.090 -3.852 0.651 1.00 0.00 N ATOM 325 CA GLN A 23 -5.121 -5.260 0.274 1.00 0.00 C ATOM 326 C GLN A 23 -4.680 -6.144 1.435 1.00 0.00 C ATOM 327 O GLN A 23 -5.262 -7.200 1.678 1.00 0.00 O ATOM 328 CB GLN A 23 -4.223 -5.504 -0.940 1.00 0.00 C ATOM 329 CG GLN A 23 -4.430 -6.865 -1.584 1.00 0.00 C ATOM 330 CD GLN A 23 -5.684 -6.924 -2.434 1.00 0.00 C ATOM 331 OE1 GLN A 23 -6.558 -7.764 -2.215 1.00 0.00 O ATOM 332 NE2 GLN A 23 -5.781 -6.030 -3.411 1.00 0.00 N ATOM 0 H GLN A 23 -4.419 -3.290 0.127 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.148 -5.519 0.015 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.410 -4.728 -1.682 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.181 -5.410 -0.636 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.565 -7.105 -2.202 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.487 -7.626 -0.806 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.034 -5.352 -3.558 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.603 -6.022 -4.015 1.00 0.00 H new ATOM 341 N GLU A 24 -3.647 -5.705 2.148 1.00 0.00 N ATOM 342 CA GLU A 24 -3.127 -6.459 3.282 1.00 0.00 C ATOM 343 C GLU A 24 -3.996 -6.251 4.519 1.00 0.00 C ATOM 344 O GLU A 24 -3.624 -6.637 5.626 1.00 0.00 O ATOM 345 CB GLU A 24 -1.686 -6.042 3.583 1.00 0.00 C ATOM 346 CG GLU A 24 -0.656 -6.740 2.710 1.00 0.00 C ATOM 347 CD GLU A 24 -0.670 -8.246 2.881 1.00 0.00 C ATOM 348 OE1 GLU A 24 -1.530 -8.906 2.263 1.00 0.00 O ATOM 349 OE2 GLU A 24 0.182 -8.765 3.634 1.00 0.00 O ATOM 0 H GLU A 24 -3.154 -4.832 1.960 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.145 -7.517 3.020 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.593 -4.964 3.449 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.466 -6.253 4.629 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.845 -6.495 1.665 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.337 -6.360 2.952 1.00 0.00 H new ATOM 356 N LYS A 25 -5.158 -5.636 4.321 1.00 0.00 N ATOM 357 CA LYS A 25 -6.083 -5.375 5.417 1.00 0.00 C ATOM 358 C LYS A 25 -7.425 -6.055 5.171 1.00 0.00 C ATOM 359 O LYS A 25 -8.156 -6.368 6.111 1.00 0.00 O ATOM 360 CB LYS A 25 -6.287 -3.869 5.592 1.00 0.00 C ATOM 361 CG LYS A 25 -5.062 -3.148 6.127 1.00 0.00 C ATOM 362 CD LYS A 25 -5.013 -3.180 7.645 1.00 0.00 C ATOM 363 CE LYS A 25 -3.687 -2.654 8.173 1.00 0.00 C ATOM 364 NZ LYS A 25 -3.510 -2.948 9.622 1.00 0.00 N ATOM 0 H LYS A 25 -5.481 -5.309 3.410 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.650 -5.785 6.329 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.564 -3.434 4.632 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.123 -3.700 6.271 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.161 -3.611 5.723 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.069 -2.113 5.784 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.829 -2.581 8.049 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.165 -4.202 7.993 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.869 -3.102 7.609 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.634 -1.577 8.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.594 -2.573 9.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.277 -2.500 10.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.535 -3.977 9.773 1.00 0.00 H new ATOM 378 N ILE A 26 -7.743 -6.283 3.901 1.00 0.00 N ATOM 379 CA ILE A 26 -8.998 -6.929 3.531 1.00 0.00 C ATOM 380 C ILE A 26 -9.346 -8.050 4.505 1.00 0.00 C ATOM 381 O ILE A 26 -10.397 -8.044 5.145 1.00 0.00 O ATOM 382 CB ILE A 26 -8.935 -7.505 2.104 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.422 -6.467 1.090 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.764 -8.777 2.009 1.00 0.00 C ATOM 385 CD1 ILE A 26 -9.193 -6.874 -0.348 1.00 0.00 C ATOM 0 H ILE A 26 -7.150 -6.030 3.111 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.772 -6.163 3.571 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.899 -7.753 1.873 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.487 -6.292 1.244 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.913 -5.522 1.277 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.709 -9.172 0.995 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.376 -9.518 2.708 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.802 -8.554 2.256 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.562 -6.091 -1.011 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.127 -7.021 -0.519 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.725 -7.803 -0.552 1.00 0.00 H new ATOM 397 N PRO A 27 -8.443 -9.034 4.621 1.00 0.00 N ATOM 398 CA PRO A 27 -8.631 -10.179 5.518 1.00 0.00 C ATOM 399 C PRO A 27 -8.538 -9.787 6.988 1.00 0.00 C ATOM 400 O PRO A 27 -9.060 -10.481 7.858 1.00 0.00 O ATOM 401 CB PRO A 27 -7.482 -11.117 5.140 1.00 0.00 C ATOM 402 CG PRO A 27 -6.433 -10.224 4.576 1.00 0.00 C ATOM 403 CD PRO A 27 -7.168 -9.106 3.888 1.00 0.00 C ATOM 0 HA PRO A 27 -9.619 -10.626 5.407 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.113 -11.661 6.009 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.802 -11.861 4.411 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.784 -9.839 5.363 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.797 -10.763 3.874 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.617 -8.167 3.947 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.324 -9.319 2.830 1.00 0.00 H new ATOM 411 N GLU A 28 -7.870 -8.669 7.256 1.00 0.00 N ATOM 412 CA GLU A 28 -7.710 -8.185 8.622 1.00 0.00 C ATOM 413 C GLU A 28 -9.026 -7.634 9.163 1.00 0.00 C ATOM 414 O GLU A 28 -9.385 -7.874 10.316 1.00 0.00 O ATOM 415 CB GLU A 28 -6.629 -7.103 8.680 1.00 0.00 C ATOM 416 CG GLU A 28 -6.243 -6.703 10.094 1.00 0.00 C ATOM 417 CD GLU A 28 -5.188 -7.615 10.690 1.00 0.00 C ATOM 418 OE1 GLU A 28 -3.986 -7.325 10.513 1.00 0.00 O ATOM 419 OE2 GLU A 28 -5.564 -8.617 11.333 1.00 0.00 O ATOM 0 H GLU A 28 -7.432 -8.082 6.546 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.406 -9.027 9.244 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.741 -7.460 8.157 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.981 -6.221 8.145 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.872 -5.678 10.089 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.130 -6.718 10.727 1.00 0.00 H new ATOM 426 N LEU A 29 -9.740 -6.894 8.322 1.00 0.00 N ATOM 427 CA LEU A 29 -11.017 -6.308 8.714 1.00 0.00 C ATOM 428 C LEU A 29 -12.110 -7.370 8.771 1.00 0.00 C ATOM 429 O LEU A 29 -12.972 -7.341 9.648 1.00 0.00 O ATOM 430 CB LEU A 29 -11.415 -5.201 7.735 1.00 0.00 C ATOM 431 CG LEU A 29 -10.478 -3.995 7.668 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.769 -3.161 6.431 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.606 -3.150 8.927 1.00 0.00 C ATOM 0 H LEU A 29 -9.456 -6.686 7.365 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.901 -5.880 9.710 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.488 -5.635 6.738 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.411 -4.848 8.003 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.453 -4.359 7.602 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.092 -2.307 6.400 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.625 -3.771 5.539 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.799 -2.806 6.465 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.932 -2.296 8.862 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.632 -2.796 9.025 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.346 -3.752 9.797 1.00 0.00 H new ATOM 445 N ARG A 30 -12.066 -8.308 7.830 1.00 0.00 N ATOM 446 CA ARG A 30 -13.051 -9.380 7.773 1.00 0.00 C ATOM 447 C ARG A 30 -13.199 -10.055 9.133 1.00 0.00 C ATOM 448 O ARG A 30 -14.307 -10.390 9.554 1.00 0.00 O ATOM 449 CB ARG A 30 -12.651 -10.414 6.719 1.00 0.00 C ATOM 450 CG ARG A 30 -13.198 -10.116 5.334 1.00 0.00 C ATOM 451 CD ARG A 30 -12.569 -11.013 4.280 1.00 0.00 C ATOM 452 NE ARG A 30 -13.154 -12.351 4.279 1.00 0.00 N ATOM 453 CZ ARG A 30 -12.754 -13.328 5.083 1.00 0.00 C ATOM 454 NH1 ARG A 30 -11.772 -13.119 5.950 1.00 0.00 N ATOM 455 NH2 ARG A 30 -13.337 -14.519 5.024 1.00 0.00 N ATOM 0 H ARG A 30 -11.358 -8.347 7.097 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.011 -8.943 7.497 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.563 -10.465 6.667 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.002 -11.396 7.035 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.279 -10.254 5.332 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -13.009 -9.072 5.084 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.697 -10.561 3.296 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.496 -11.087 4.460 1.00 0.00 H new ATOM 0 HE ARG A 30 -13.912 -12.545 3.624 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.322 -12.205 6.000 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.467 -13.872 6.567 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.093 -14.684 4.360 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.028 -15.269 5.643 1.00 0.00 H new ATOM 469 N ARG A 31 -12.075 -10.251 9.816 1.00 0.00 N ATOM 470 CA ARG A 31 -12.080 -10.888 11.128 1.00 0.00 C ATOM 471 C ARG A 31 -12.620 -9.937 12.192 1.00 0.00 C ATOM 472 O ARG A 31 -13.331 -10.353 13.107 1.00 0.00 O ATOM 473 CB ARG A 31 -10.667 -11.341 11.503 1.00 0.00 C ATOM 474 CG ARG A 31 -10.244 -12.636 10.831 1.00 0.00 C ATOM 475 CD ARG A 31 -10.860 -13.845 11.516 1.00 0.00 C ATOM 476 NE ARG A 31 -10.301 -14.065 12.847 1.00 0.00 N ATOM 477 CZ ARG A 31 -10.394 -15.216 13.503 1.00 0.00 C ATOM 478 NH1 ARG A 31 -11.022 -16.247 12.954 1.00 0.00 N ATOM 479 NH2 ARG A 31 -9.860 -15.338 14.712 1.00 0.00 N ATOM 0 H ARG A 31 -11.150 -9.978 9.483 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.733 -11.759 11.079 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.960 -10.555 11.236 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.610 -11.467 12.584 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.543 -12.618 9.783 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.157 -12.720 10.851 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.938 -13.707 11.594 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.696 -14.731 10.903 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.812 -13.292 13.298 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.435 -16.157 12.026 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.092 -17.130 13.460 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.377 -14.547 15.139 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.932 -16.223 15.215 1.00 0.00 H new ATOM 493 N ARG A 32 -12.279 -8.659 12.065 1.00 0.00 N ATOM 494 CA ARG A 32 -12.728 -7.649 13.016 1.00 0.00 C ATOM 495 C ARG A 32 -14.251 -7.632 13.111 1.00 0.00 C ATOM 496 O ARG A 32 -14.814 -7.564 14.203 1.00 0.00 O ATOM 497 CB ARG A 32 -12.217 -6.268 12.605 1.00 0.00 C ATOM 498 CG ARG A 32 -10.791 -5.988 13.052 1.00 0.00 C ATOM 499 CD ARG A 32 -10.540 -4.497 13.213 1.00 0.00 C ATOM 500 NE ARG A 32 -9.233 -4.223 13.806 1.00 0.00 N ATOM 501 CZ ARG A 32 -8.672 -3.020 13.825 1.00 0.00 C ATOM 502 NH1 ARG A 32 -9.301 -1.983 13.288 1.00 0.00 N ATOM 503 NH2 ARG A 32 -7.480 -2.849 14.382 1.00 0.00 N ATOM 0 H ARG A 32 -11.693 -8.298 11.312 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.322 -7.902 13.995 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.273 -6.177 11.520 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.876 -5.507 13.023 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.599 -6.495 13.998 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.093 -6.399 12.323 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.605 -4.011 12.239 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.320 -4.063 13.839 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.723 -4.999 14.229 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.218 -2.109 12.859 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.868 -1.060 13.304 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.992 -3.643 14.797 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.051 -1.924 14.395 1.00 0.00 H new ATOM 517 N GLY A 33 -14.912 -7.692 11.959 1.00 0.00 N ATOM 518 CA GLY A 33 -16.363 -7.682 11.935 1.00 0.00 C ATOM 519 C GLY A 33 -16.920 -6.570 11.070 1.00 0.00 C ATOM 520 O GLY A 33 -17.825 -5.845 11.485 1.00 0.00 O ATOM 0 H GLY A 33 -14.469 -7.747 11.042 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.724 -8.642 11.565 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.739 -7.571 12.952 1.00 0.00 H new ATOM 524 N LEU A 34 -16.379 -6.433 9.864 1.00 0.00 N ATOM 525 CA LEU A 34 -16.827 -5.399 8.937 1.00 0.00 C ATOM 526 C LEU A 34 -17.131 -5.992 7.565 1.00 0.00 C ATOM 527 O LEU A 34 -16.454 -6.905 7.093 1.00 0.00 O ATOM 528 CB LEU A 34 -15.764 -4.306 8.810 1.00 0.00 C ATOM 529 CG LEU A 34 -15.551 -3.430 10.045 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.299 -2.581 9.888 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.767 -2.548 10.289 1.00 0.00 C ATOM 0 H LEU A 34 -15.630 -7.025 9.505 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.743 -4.962 9.333 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.815 -4.778 8.556 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -16.033 -3.661 7.974 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.418 -4.081 10.909 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.164 -1.964 10.777 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.433 -3.230 9.762 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.402 -1.939 9.013 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.598 -1.931 11.172 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -16.930 -1.906 9.424 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.645 -3.174 10.447 1.00 0.00 H new ATOM 543 N PRO A 35 -18.170 -5.459 6.907 1.00 0.00 N ATOM 544 CA PRO A 35 -18.585 -5.918 5.578 1.00 0.00 C ATOM 545 C PRO A 35 -17.582 -5.541 4.495 1.00 0.00 C ATOM 546 O PRO A 35 -17.775 -4.566 3.767 1.00 0.00 O ATOM 547 CB PRO A 35 -19.915 -5.193 5.351 1.00 0.00 C ATOM 548 CG PRO A 35 -19.832 -3.975 6.205 1.00 0.00 C ATOM 549 CD PRO A 35 -19.021 -4.367 7.409 1.00 0.00 C ATOM 0 HA PRO A 35 -18.662 -7.004 5.528 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -20.050 -4.932 4.301 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.761 -5.819 5.635 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.360 -3.153 5.667 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.826 -3.635 6.498 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.426 -3.533 7.782 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.656 -4.698 8.231 1.00 0.00 H new ATOM 557 N VAL A 36 -16.508 -6.318 4.392 1.00 0.00 N ATOM 558 CA VAL A 36 -15.474 -6.067 3.396 1.00 0.00 C ATOM 559 C VAL A 36 -15.271 -7.280 2.495 1.00 0.00 C ATOM 560 O VAL A 36 -14.778 -8.317 2.935 1.00 0.00 O ATOM 561 CB VAL A 36 -14.132 -5.704 4.059 1.00 0.00 C ATOM 562 CG1 VAL A 36 -14.110 -4.234 4.450 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.880 -6.591 5.269 1.00 0.00 C ATOM 0 H VAL A 36 -16.332 -7.127 4.987 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.814 -5.224 2.794 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.332 -5.875 3.339 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.154 -3.996 4.917 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.242 -3.619 3.560 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.918 -4.033 5.154 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -12.928 -6.321 5.726 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.682 -6.454 5.994 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.849 -7.634 4.955 1.00 0.00 H new ATOM 573 N ALA A 37 -15.657 -7.142 1.231 1.00 0.00 N ATOM 574 CA ALA A 37 -15.516 -8.226 0.266 1.00 0.00 C ATOM 575 C ALA A 37 -14.293 -8.016 -0.621 1.00 0.00 C ATOM 576 O ALA A 37 -13.621 -8.974 -1.005 1.00 0.00 O ATOM 577 CB ALA A 37 -16.772 -8.343 -0.584 1.00 0.00 C ATOM 0 H ALA A 37 -16.070 -6.290 0.851 1.00 0.00 H new ATOM 0 HA ALA A 37 -15.377 -9.155 0.819 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.652 -9.156 -1.300 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.628 -8.548 0.058 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -16.937 -7.409 -1.121 1.00 0.00 H new ATOM 583 N ARG A 38 -14.010 -6.758 -0.943 1.00 0.00 N ATOM 584 CA ARG A 38 -12.870 -6.423 -1.786 1.00 0.00 C ATOM 585 C ARG A 38 -12.174 -5.161 -1.283 1.00 0.00 C ATOM 586 O ARG A 38 -12.646 -4.508 -0.353 1.00 0.00 O ATOM 587 CB ARG A 38 -13.319 -6.226 -3.235 1.00 0.00 C ATOM 588 CG ARG A 38 -14.355 -5.129 -3.408 1.00 0.00 C ATOM 589 CD ARG A 38 -14.923 -5.116 -4.819 1.00 0.00 C ATOM 590 NE ARG A 38 -15.567 -6.382 -5.161 1.00 0.00 N ATOM 591 CZ ARG A 38 -16.399 -6.529 -6.186 1.00 0.00 C ATOM 592 NH1 ARG A 38 -16.687 -5.496 -6.964 1.00 0.00 N ATOM 593 NH2 ARG A 38 -16.945 -7.713 -6.433 1.00 0.00 N ATOM 0 H ARG A 38 -14.555 -5.954 -0.632 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.162 -7.251 -1.741 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.448 -5.991 -3.847 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.729 -7.164 -3.610 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -15.163 -5.274 -2.691 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.903 -4.162 -3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -15.645 -4.305 -4.912 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -14.123 -4.913 -5.530 1.00 0.00 H new ATOM 0 HE ARG A 38 -15.367 -7.197 -4.581 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -16.269 -4.584 -6.777 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -17.326 -5.612 -7.750 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -16.726 -8.510 -5.836 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -17.584 -7.826 -7.220 1.00 0.00 H new ATOM 607 N VAL A 39 -11.048 -4.824 -1.905 1.00 0.00 N ATOM 608 CA VAL A 39 -10.287 -3.641 -1.522 1.00 0.00 C ATOM 609 C VAL A 39 -11.176 -2.404 -1.484 1.00 0.00 C ATOM 610 O VAL A 39 -11.168 -1.650 -0.512 1.00 0.00 O ATOM 611 CB VAL A 39 -9.116 -3.389 -2.490 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.453 -2.054 -2.189 1.00 0.00 C ATOM 613 CG2 VAL A 39 -8.108 -4.525 -2.413 1.00 0.00 C ATOM 0 H VAL A 39 -10.643 -5.354 -2.677 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.890 -3.830 -0.525 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.508 -3.351 -3.506 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.628 -1.893 -2.883 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.183 -1.252 -2.301 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.072 -2.059 -1.168 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.287 -4.331 -3.103 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.718 -4.598 -1.398 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.595 -5.462 -2.683 1.00 0.00 H new ATOM 623 N ALA A 40 -11.945 -2.201 -2.549 1.00 0.00 N ATOM 624 CA ALA A 40 -12.843 -1.057 -2.638 1.00 0.00 C ATOM 625 C ALA A 40 -13.700 -0.934 -1.382 1.00 0.00 C ATOM 626 O ALA A 40 -14.002 0.171 -0.932 1.00 0.00 O ATOM 627 CB ALA A 40 -13.724 -1.172 -3.872 1.00 0.00 C ATOM 0 H ALA A 40 -11.964 -2.815 -3.363 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.236 -0.155 -2.722 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.390 -0.311 -3.925 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.098 -1.203 -4.764 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.316 -2.085 -3.812 1.00 0.00 H new ATOM 633 N ASP A 41 -14.089 -2.074 -0.823 1.00 0.00 N ATOM 634 CA ASP A 41 -14.911 -2.094 0.381 1.00 0.00 C ATOM 635 C ASP A 41 -14.092 -1.701 1.605 1.00 0.00 C ATOM 636 O ASP A 41 -14.600 -1.062 2.525 1.00 0.00 O ATOM 637 CB ASP A 41 -15.522 -3.481 0.585 1.00 0.00 C ATOM 638 CG ASP A 41 -16.768 -3.693 -0.252 1.00 0.00 C ATOM 639 OD1 ASP A 41 -17.793 -3.038 0.031 1.00 0.00 O ATOM 640 OD2 ASP A 41 -16.720 -4.515 -1.191 1.00 0.00 O ATOM 0 H ASP A 41 -13.848 -2.997 -1.184 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.713 -1.367 0.254 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.783 -4.241 0.331 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.768 -3.615 1.638 1.00 0.00 H new ATOM 645 N ALA A 42 -12.820 -2.090 1.610 1.00 0.00 N ATOM 646 CA ALA A 42 -11.930 -1.777 2.721 1.00 0.00 C ATOM 647 C ALA A 42 -11.278 -0.411 2.535 1.00 0.00 C ATOM 648 O ALA A 42 -10.632 0.108 3.446 1.00 0.00 O ATOM 649 CB ALA A 42 -10.867 -2.856 2.864 1.00 0.00 C ATOM 0 H ALA A 42 -12.384 -2.622 0.857 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.525 -1.744 3.633 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.209 -2.610 3.697 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.347 -3.817 3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.283 -2.915 1.946 1.00 0.00 H new ATOM 655 N ILE A 43 -11.451 0.164 1.350 1.00 0.00 N ATOM 656 CA ILE A 43 -10.879 1.470 1.045 1.00 0.00 C ATOM 657 C ILE A 43 -11.151 2.465 2.169 1.00 0.00 C ATOM 658 O ILE A 43 -10.235 3.040 2.758 1.00 0.00 O ATOM 659 CB ILE A 43 -11.439 2.036 -0.273 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.567 1.600 -1.452 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.524 3.554 -0.204 1.00 0.00 C ATOM 662 CD1 ILE A 43 -11.047 2.127 -2.786 1.00 0.00 C ATOM 0 H ILE A 43 -11.982 -0.253 0.586 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.803 1.327 0.941 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.444 1.641 -0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.545 1.940 -1.283 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.539 0.511 -1.490 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -11.922 3.939 -1.143 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.182 3.845 0.615 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.530 3.967 -0.035 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.382 1.778 -3.576 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -12.058 1.766 -2.977 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -11.048 3.217 -2.768 1.00 0.00 H new ATOM 674 N PRO A 44 -12.440 2.672 2.477 1.00 0.00 N ATOM 675 CA PRO A 44 -12.864 3.596 3.533 1.00 0.00 C ATOM 676 C PRO A 44 -12.512 3.083 4.926 1.00 0.00 C ATOM 677 O PRO A 44 -12.186 3.863 5.821 1.00 0.00 O ATOM 678 CB PRO A 44 -14.382 3.665 3.356 1.00 0.00 C ATOM 679 CG PRO A 44 -14.746 2.378 2.700 1.00 0.00 C ATOM 680 CD PRO A 44 -13.584 2.021 1.816 1.00 0.00 C ATOM 0 HA PRO A 44 -12.368 4.563 3.452 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.888 3.777 4.315 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.671 4.518 2.742 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.926 1.599 3.441 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.662 2.482 2.118 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.448 0.942 1.748 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.724 2.390 0.800 1.00 0.00 H new ATOM 688 N TYR A 45 -12.580 1.768 5.101 1.00 0.00 N ATOM 689 CA TYR A 45 -12.270 1.152 6.386 1.00 0.00 C ATOM 690 C TYR A 45 -10.762 1.042 6.589 1.00 0.00 C ATOM 691 O TYR A 45 -10.295 0.369 7.508 1.00 0.00 O ATOM 692 CB TYR A 45 -12.911 -0.234 6.477 1.00 0.00 C ATOM 693 CG TYR A 45 -14.380 -0.248 6.121 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.267 0.641 6.714 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.881 -1.149 5.190 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.610 0.632 6.392 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.222 -1.165 4.860 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.083 -0.273 5.464 1.00 0.00 C ATOM 699 OH TYR A 45 -18.420 -0.284 5.139 1.00 0.00 O ATOM 0 H TYR A 45 -12.847 1.108 4.370 1.00 0.00 H new ATOM 0 HA TYR A 45 -12.678 1.787 7.173 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.379 -0.915 5.813 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.788 -0.616 7.491 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -14.900 1.352 7.440 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.210 -1.850 4.716 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.286 1.329 6.864 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.594 -1.872 4.133 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.588 -0.980 4.470 1.00 0.00 H new ATOM 709 N CYS A 46 -10.006 1.710 5.724 1.00 0.00 N ATOM 710 CA CYS A 46 -8.549 1.688 5.807 1.00 0.00 C ATOM 711 C CYS A 46 -7.984 3.104 5.806 1.00 0.00 C ATOM 712 O CYS A 46 -7.062 3.416 6.559 1.00 0.00 O ATOM 713 CB CYS A 46 -7.964 0.892 4.641 1.00 0.00 C ATOM 714 SG CYS A 46 -8.071 -0.902 4.844 1.00 0.00 S ATOM 0 H CYS A 46 -10.377 2.273 4.958 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.270 1.205 6.743 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.483 1.175 3.725 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.918 1.171 4.513 1.00 0.00 H new ATOM 0 HG CYS A 46 -7.253 -1.282 5.780 1.00 0.00 H new ATOM 720 N SER A 47 -8.544 3.959 4.955 1.00 0.00 N ATOM 721 CA SER A 47 -8.091 5.342 4.852 1.00 0.00 C ATOM 722 C SER A 47 -7.664 5.877 6.215 1.00 0.00 C ATOM 723 O SER A 47 -6.630 6.531 6.342 1.00 0.00 O ATOM 724 CB SER A 47 -9.200 6.221 4.271 1.00 0.00 C ATOM 725 OG SER A 47 -8.757 7.556 4.102 1.00 0.00 O ATOM 0 H SER A 47 -9.311 3.719 4.328 1.00 0.00 H new ATOM 0 HA SER A 47 -7.229 5.368 4.185 1.00 0.00 H new ATOM 0 HB2 SER A 47 -9.523 5.817 3.311 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.066 6.203 4.932 1.00 0.00 H new ATOM 0 HG SER A 47 -9.484 8.097 3.728 1.00 0.00 H new ATOM 731 N SER A 48 -8.471 5.594 7.234 1.00 0.00 N ATOM 732 CA SER A 48 -8.180 6.049 8.588 1.00 0.00 C ATOM 733 C SER A 48 -6.819 5.538 9.053 1.00 0.00 C ATOM 734 O SER A 48 -5.938 6.321 9.410 1.00 0.00 O ATOM 735 CB SER A 48 -9.270 5.578 9.553 1.00 0.00 C ATOM 736 OG SER A 48 -10.396 6.437 9.508 1.00 0.00 O ATOM 0 H SER A 48 -9.331 5.052 7.147 1.00 0.00 H new ATOM 0 HA SER A 48 -8.157 7.139 8.581 1.00 0.00 H new ATOM 0 HB2 SER A 48 -9.573 4.563 9.297 1.00 0.00 H new ATOM 0 HB3 SER A 48 -8.873 5.546 10.568 1.00 0.00 H new ATOM 0 HG SER A 48 -11.079 6.114 10.132 1.00 0.00 H new ATOM 742 N ASP A 49 -6.655 4.220 9.045 1.00 0.00 N ATOM 743 CA ASP A 49 -5.402 3.603 9.463 1.00 0.00 C ATOM 744 C ASP A 49 -4.242 4.085 8.598 1.00 0.00 C ATOM 745 O ASP A 49 -3.139 4.315 9.093 1.00 0.00 O ATOM 746 CB ASP A 49 -5.509 2.079 9.390 1.00 0.00 C ATOM 747 CG ASP A 49 -6.075 1.477 10.660 1.00 0.00 C ATOM 748 OD1 ASP A 49 -7.288 1.642 10.907 1.00 0.00 O ATOM 749 OD2 ASP A 49 -5.305 0.840 11.409 1.00 0.00 O ATOM 0 H ASP A 49 -7.374 3.558 8.754 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.209 3.897 10.495 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.142 1.802 8.547 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.522 1.657 9.200 1.00 0.00 H new ATOM 754 N TRP A 50 -4.500 4.237 7.304 1.00 0.00 N ATOM 755 CA TRP A 50 -3.477 4.692 6.370 1.00 0.00 C ATOM 756 C TRP A 50 -2.923 6.050 6.787 1.00 0.00 C ATOM 757 O TRP A 50 -1.719 6.291 6.705 1.00 0.00 O ATOM 758 CB TRP A 50 -4.050 4.774 4.954 1.00 0.00 C ATOM 759 CG TRP A 50 -3.081 5.324 3.952 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.105 6.567 3.384 1.00 0.00 C ATOM 761 CD2 TRP A 50 -1.947 4.649 3.397 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.054 6.704 2.511 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.327 5.543 2.501 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.392 3.379 3.572 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.184 5.204 1.782 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.257 3.044 2.858 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.338 3.953 1.973 1.00 0.00 C ATOM 0 H TRP A 50 -5.408 4.052 6.878 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.662 3.969 6.383 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.363 3.779 4.638 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -4.943 5.399 4.967 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -3.842 7.329 3.591 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -1.848 7.536 1.959 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.842 2.672 4.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 0.274 5.903 1.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.179 2.064 2.984 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.225 3.661 1.431 1.00 0.00 H new ATOM 778 N ALA A 51 -3.810 6.934 7.233 1.00 0.00 N ATOM 779 CA ALA A 51 -3.408 8.267 7.665 1.00 0.00 C ATOM 780 C ALA A 51 -2.406 8.194 8.811 1.00 0.00 C ATOM 781 O ALA A 51 -1.631 9.126 9.033 1.00 0.00 O ATOM 782 CB ALA A 51 -4.628 9.077 8.079 1.00 0.00 C ATOM 0 H ALA A 51 -4.811 6.751 7.304 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.923 8.764 6.825 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.314 10.070 8.399 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.309 9.167 7.233 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.136 8.574 8.902 1.00 0.00 H new ATOM 788 N LEU A 52 -2.425 7.081 9.537 1.00 0.00 N ATOM 789 CA LEU A 52 -1.517 6.887 10.663 1.00 0.00 C ATOM 790 C LEU A 52 -0.099 6.601 10.176 1.00 0.00 C ATOM 791 O LEU A 52 0.878 7.003 10.809 1.00 0.00 O ATOM 792 CB LEU A 52 -2.005 5.737 11.545 1.00 0.00 C ATOM 793 CG LEU A 52 -3.460 5.820 12.012 1.00 0.00 C ATOM 794 CD1 LEU A 52 -3.883 4.520 12.677 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.648 6.994 12.962 1.00 0.00 C ATOM 0 H LEU A 52 -3.058 6.300 9.366 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.503 7.806 11.249 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.873 4.804 10.997 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.364 5.683 12.425 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.093 5.979 11.139 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.920 4.598 13.002 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.787 3.699 11.966 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.246 4.329 13.540 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.688 7.038 13.284 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.004 6.865 13.832 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.387 7.921 12.451 1.00 0.00 H new ATOM 807 N LEU A 53 0.005 5.908 9.048 1.00 0.00 N ATOM 808 CA LEU A 53 1.303 5.570 8.474 1.00 0.00 C ATOM 809 C LEU A 53 2.146 6.824 8.260 1.00 0.00 C ATOM 810 O LEU A 53 1.614 7.927 8.127 1.00 0.00 O ATOM 811 CB LEU A 53 1.120 4.832 7.147 1.00 0.00 C ATOM 812 CG LEU A 53 0.794 3.342 7.248 1.00 0.00 C ATOM 813 CD1 LEU A 53 0.101 2.861 5.981 1.00 0.00 C ATOM 814 CD2 LEU A 53 2.059 2.536 7.504 1.00 0.00 C ATOM 0 H LEU A 53 -0.794 5.569 8.512 1.00 0.00 H new ATOM 0 HA LEU A 53 1.824 4.919 9.175 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.322 5.321 6.589 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.033 4.945 6.562 1.00 0.00 H new ATOM 0 HG LEU A 53 0.116 3.193 8.088 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.124 1.798 6.070 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.826 3.417 5.840 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.755 3.023 5.125 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.808 1.477 7.573 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.761 2.690 6.684 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.516 2.862 8.438 1.00 0.00 H new ATOM 826 N ARG A 54 3.463 6.647 8.225 1.00 0.00 N ATOM 827 CA ARG A 54 4.379 7.762 8.025 1.00 0.00 C ATOM 828 C ARG A 54 4.856 7.823 6.578 1.00 0.00 C ATOM 829 O ARG A 54 4.651 6.885 5.808 1.00 0.00 O ATOM 830 CB ARG A 54 5.580 7.638 8.965 1.00 0.00 C ATOM 831 CG ARG A 54 5.197 7.373 10.411 1.00 0.00 C ATOM 832 CD ARG A 54 6.231 7.934 11.374 1.00 0.00 C ATOM 833 NE ARG A 54 5.823 7.779 12.768 1.00 0.00 N ATOM 834 CZ ARG A 54 6.299 8.523 13.761 1.00 0.00 C ATOM 835 NH1 ARG A 54 7.194 9.469 13.513 1.00 0.00 N ATOM 836 NH2 ARG A 54 5.878 8.322 15.002 1.00 0.00 N ATOM 0 H ARG A 54 3.919 5.741 8.333 1.00 0.00 H new ATOM 0 HA ARG A 54 3.843 8.684 8.251 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.223 6.831 8.615 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.166 8.556 8.916 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.225 7.820 10.619 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.095 6.300 10.570 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.184 7.429 11.217 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.391 8.990 11.159 1.00 0.00 H new ATOM 0 HE ARG A 54 5.135 7.060 12.992 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.518 9.627 12.559 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.558 10.039 14.276 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.188 7.596 15.195 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.244 8.893 15.764 1.00 0.00 H new ATOM 850 N GLU A 55 5.492 8.932 6.215 1.00 0.00 N ATOM 851 CA GLU A 55 5.997 9.114 4.859 1.00 0.00 C ATOM 852 C GLU A 55 6.851 7.923 4.431 1.00 0.00 C ATOM 853 O GLU A 55 6.696 7.399 3.330 1.00 0.00 O ATOM 854 CB GLU A 55 6.816 10.403 4.764 1.00 0.00 C ATOM 855 CG GLU A 55 5.976 11.666 4.855 1.00 0.00 C ATOM 856 CD GLU A 55 5.048 11.664 6.055 1.00 0.00 C ATOM 857 OE1 GLU A 55 5.539 11.439 7.181 1.00 0.00 O ATOM 858 OE2 GLU A 55 3.835 11.888 5.868 1.00 0.00 O ATOM 0 H GLU A 55 5.670 9.718 6.841 1.00 0.00 H new ATOM 0 HA GLU A 55 5.141 9.185 4.187 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.558 10.412 5.563 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.363 10.407 3.821 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.635 12.533 4.911 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.386 11.772 3.944 1.00 0.00 H new ATOM 865 N GLU A 56 7.752 7.503 5.314 1.00 0.00 N ATOM 866 CA GLU A 56 8.633 6.375 5.028 1.00 0.00 C ATOM 867 C GLU A 56 7.824 5.140 4.642 1.00 0.00 C ATOM 868 O GLU A 56 8.097 4.500 3.627 1.00 0.00 O ATOM 869 CB GLU A 56 9.511 6.065 6.241 1.00 0.00 C ATOM 870 CG GLU A 56 10.653 5.110 5.937 1.00 0.00 C ATOM 871 CD GLU A 56 11.286 4.538 7.191 1.00 0.00 C ATOM 872 OE1 GLU A 56 10.603 3.771 7.902 1.00 0.00 O ATOM 873 OE2 GLU A 56 12.461 4.858 7.461 1.00 0.00 O ATOM 0 H GLU A 56 7.891 7.926 6.232 1.00 0.00 H new ATOM 0 HA GLU A 56 9.272 6.648 4.188 1.00 0.00 H new ATOM 0 HB2 GLU A 56 9.921 6.997 6.630 1.00 0.00 H new ATOM 0 HB3 GLU A 56 8.890 5.637 7.028 1.00 0.00 H new ATOM 0 HG2 GLU A 56 10.283 4.294 5.317 1.00 0.00 H new ATOM 0 HG3 GLU A 56 11.414 5.632 5.357 1.00 0.00 H new ATOM 880 N GLU A 57 6.831 4.810 5.461 1.00 0.00 N ATOM 881 CA GLU A 57 5.985 3.650 5.206 1.00 0.00 C ATOM 882 C GLU A 57 5.298 3.765 3.848 1.00 0.00 C ATOM 883 O GLU A 57 5.406 2.873 3.007 1.00 0.00 O ATOM 884 CB GLU A 57 4.934 3.504 6.309 1.00 0.00 C ATOM 885 CG GLU A 57 5.522 3.504 7.711 1.00 0.00 C ATOM 886 CD GLU A 57 6.796 2.689 7.810 1.00 0.00 C ATOM 887 OE1 GLU A 57 6.758 1.486 7.473 1.00 0.00 O ATOM 888 OE2 GLU A 57 7.831 3.253 8.222 1.00 0.00 O ATOM 0 H GLU A 57 6.593 5.329 6.306 1.00 0.00 H new ATOM 0 HA GLU A 57 6.621 2.765 5.199 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.215 4.319 6.225 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.383 2.576 6.155 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.728 4.531 8.015 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.786 3.106 8.410 1.00 0.00 H new ATOM 895 N LYS A 58 4.591 4.871 3.641 1.00 0.00 N ATOM 896 CA LYS A 58 3.887 5.106 2.386 1.00 0.00 C ATOM 897 C LYS A 58 4.812 4.887 1.194 1.00 0.00 C ATOM 898 O LYS A 58 4.452 4.204 0.235 1.00 0.00 O ATOM 899 CB LYS A 58 3.322 6.527 2.353 1.00 0.00 C ATOM 900 CG LYS A 58 2.374 6.833 3.500 1.00 0.00 C ATOM 901 CD LYS A 58 1.541 8.072 3.221 1.00 0.00 C ATOM 902 CE LYS A 58 0.363 8.180 4.177 1.00 0.00 C ATOM 903 NZ LYS A 58 -0.413 9.432 3.962 1.00 0.00 N ATOM 0 H LYS A 58 4.490 5.619 4.327 1.00 0.00 H new ATOM 0 HA LYS A 58 3.065 4.393 2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.148 7.238 2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.798 6.678 1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.715 5.981 3.666 1.00 0.00 H new ATOM 0 HG3 LYS A 58 2.946 6.977 4.417 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.167 8.960 3.311 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.176 8.042 2.194 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.292 7.319 4.044 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.725 8.149 5.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.207 9.468 4.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.206 10.254 4.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.781 9.450 2.989 1.00 0.00 H new ATOM 917 N GLU A 59 6.005 5.471 1.261 1.00 0.00 N ATOM 918 CA GLU A 59 6.981 5.338 0.186 1.00 0.00 C ATOM 919 C GLU A 59 7.323 3.871 -0.061 1.00 0.00 C ATOM 920 O GLU A 59 7.361 3.414 -1.204 1.00 0.00 O ATOM 921 CB GLU A 59 8.253 6.120 0.522 1.00 0.00 C ATOM 922 CG GLU A 59 9.069 6.509 -0.698 1.00 0.00 C ATOM 923 CD GLU A 59 10.551 6.622 -0.397 1.00 0.00 C ATOM 924 OE1 GLU A 59 11.008 5.997 0.582 1.00 0.00 O ATOM 925 OE2 GLU A 59 11.254 7.337 -1.142 1.00 0.00 O ATOM 0 H GLU A 59 6.318 6.040 2.048 1.00 0.00 H new ATOM 0 HA GLU A 59 6.540 5.748 -0.723 1.00 0.00 H new ATOM 0 HB2 GLU A 59 7.980 7.023 1.069 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.873 5.519 1.187 1.00 0.00 H new ATOM 0 HG2 GLU A 59 8.917 5.768 -1.483 1.00 0.00 H new ATOM 0 HG3 GLU A 59 8.707 7.462 -1.084 1.00 0.00 H new ATOM 932 N LYS A 60 7.571 3.138 1.019 1.00 0.00 N ATOM 933 CA LYS A 60 7.910 1.723 0.922 1.00 0.00 C ATOM 934 C LYS A 60 6.834 0.958 0.158 1.00 0.00 C ATOM 935 O LYS A 60 7.131 0.233 -0.792 1.00 0.00 O ATOM 936 CB LYS A 60 8.082 1.122 2.319 1.00 0.00 C ATOM 937 CG LYS A 60 8.175 -0.393 2.322 1.00 0.00 C ATOM 938 CD LYS A 60 8.117 -0.954 3.733 1.00 0.00 C ATOM 939 CE LYS A 60 6.681 -1.148 4.197 1.00 0.00 C ATOM 940 NZ LYS A 60 6.604 -1.979 5.430 1.00 0.00 N ATOM 0 H LYS A 60 7.544 3.500 1.972 1.00 0.00 H new ATOM 0 HA LYS A 60 8.850 1.636 0.377 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.983 1.534 2.774 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.242 1.427 2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 60 7.360 -0.809 1.730 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.105 -0.702 1.845 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.644 -1.907 3.769 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.633 -0.279 4.416 1.00 0.00 H new ATOM 0 HE2 LYS A 60 6.226 -0.176 4.385 1.00 0.00 H new ATOM 0 HE3 LYS A 60 6.104 -1.622 3.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 5.609 -2.088 5.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 7.015 -2.916 5.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 7.133 -1.515 6.195 1.00 0.00 H new ATOM 954 N TYR A 61 5.585 1.125 0.577 1.00 0.00 N ATOM 955 CA TYR A 61 4.465 0.449 -0.067 1.00 0.00 C ATOM 956 C TYR A 61 4.393 0.806 -1.549 1.00 0.00 C ATOM 957 O TYR A 61 4.160 -0.055 -2.396 1.00 0.00 O ATOM 958 CB TYR A 61 3.153 0.820 0.623 1.00 0.00 C ATOM 959 CG TYR A 61 2.841 -0.032 1.832 1.00 0.00 C ATOM 960 CD1 TYR A 61 3.330 0.304 3.088 1.00 0.00 C ATOM 961 CD2 TYR A 61 2.060 -1.176 1.718 1.00 0.00 C ATOM 962 CE1 TYR A 61 3.050 -0.472 4.196 1.00 0.00 C ATOM 963 CE2 TYR A 61 1.773 -1.957 2.821 1.00 0.00 C ATOM 964 CZ TYR A 61 2.270 -1.602 4.058 1.00 0.00 C ATOM 965 OH TYR A 61 1.988 -2.378 5.157 1.00 0.00 O ATOM 0 H TYR A 61 5.322 1.723 1.360 1.00 0.00 H new ATOM 0 HA TYR A 61 4.622 -0.626 0.022 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.196 1.866 0.928 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.337 0.730 -0.094 1.00 0.00 H new ATOM 0 HD1 TYR A 61 3.940 1.188 3.200 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.671 -1.459 0.751 1.00 0.00 H new ATOM 0 HE1 TYR A 61 3.439 -0.196 5.165 1.00 0.00 H new ATOM 0 HE2 TYR A 61 1.162 -2.841 2.715 1.00 0.00 H new ATOM 0 HH TYR A 61 1.427 -3.135 4.888 1.00 0.00 H new ATOM 975 N ALA A 62 4.595 2.084 -1.853 1.00 0.00 N ATOM 976 CA ALA A 62 4.556 2.557 -3.231 1.00 0.00 C ATOM 977 C ALA A 62 5.692 1.955 -4.050 1.00 0.00 C ATOM 978 O ALA A 62 5.495 1.548 -5.196 1.00 0.00 O ATOM 979 CB ALA A 62 4.622 4.077 -3.270 1.00 0.00 C ATOM 0 H ALA A 62 4.787 2.810 -1.163 1.00 0.00 H new ATOM 0 HA ALA A 62 3.614 2.234 -3.673 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.592 4.416 -4.305 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.773 4.492 -2.727 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.549 4.413 -2.805 1.00 0.00 H new ATOM 985 N GLU A 63 6.880 1.902 -3.457 1.00 0.00 N ATOM 986 CA GLU A 63 8.048 1.349 -4.134 1.00 0.00 C ATOM 987 C GLU A 63 7.814 -0.107 -4.523 1.00 0.00 C ATOM 988 O GLU A 63 7.966 -0.483 -5.685 1.00 0.00 O ATOM 989 CB GLU A 63 9.283 1.457 -3.238 1.00 0.00 C ATOM 990 CG GLU A 63 10.582 1.115 -3.948 1.00 0.00 C ATOM 991 CD GLU A 63 11.775 1.108 -3.012 1.00 0.00 C ATOM 992 OE1 GLU A 63 12.273 2.204 -2.677 1.00 0.00 O ATOM 993 OE2 GLU A 63 12.210 0.007 -2.614 1.00 0.00 O ATOM 0 H GLU A 63 7.060 2.235 -2.510 1.00 0.00 H new ATOM 0 HA GLU A 63 8.216 1.927 -5.043 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.349 2.472 -2.846 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.160 0.792 -2.383 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.488 0.136 -4.418 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.756 1.836 -4.747 1.00 0.00 H new ATOM 1000 N MET A 64 7.441 -0.923 -3.542 1.00 0.00 N ATOM 1001 CA MET A 64 7.185 -2.338 -3.782 1.00 0.00 C ATOM 1002 C MET A 64 6.060 -2.524 -4.794 1.00 0.00 C ATOM 1003 O MET A 64 6.057 -3.483 -5.565 1.00 0.00 O ATOM 1004 CB MET A 64 6.829 -3.043 -2.471 1.00 0.00 C ATOM 1005 CG MET A 64 5.535 -2.546 -1.847 1.00 0.00 C ATOM 1006 SD MET A 64 4.702 -3.815 -0.873 1.00 0.00 S ATOM 1007 CE MET A 64 5.047 -3.248 0.790 1.00 0.00 C ATOM 0 H MET A 64 7.310 -0.628 -2.574 1.00 0.00 H new ATOM 0 HA MET A 64 8.093 -2.781 -4.190 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.747 -4.114 -2.655 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.643 -2.903 -1.760 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.749 -1.687 -1.211 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.866 -2.200 -2.635 1.00 0.00 H new ATOM 0 HE1 MET A 64 5.525 -4.048 1.355 1.00 0.00 H new ATOM 0 HE2 MET A 64 5.712 -2.385 0.750 1.00 0.00 H new ATOM 0 HE3 MET A 64 4.115 -2.965 1.279 1.00 0.00 H new ATOM 1017 N ALA A 65 5.104 -1.600 -4.786 1.00 0.00 N ATOM 1018 CA ALA A 65 3.975 -1.660 -5.705 1.00 0.00 C ATOM 1019 C ALA A 65 4.428 -1.455 -7.147 1.00 0.00 C ATOM 1020 O ALA A 65 4.128 -2.267 -8.023 1.00 0.00 O ATOM 1021 CB ALA A 65 2.930 -0.621 -5.326 1.00 0.00 C ATOM 0 H ALA A 65 5.090 -0.801 -4.152 1.00 0.00 H new ATOM 0 HA ALA A 65 3.530 -2.652 -5.629 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.092 -0.677 -6.021 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.575 -0.814 -4.314 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.373 0.374 -5.371 1.00 0.00 H new ATOM 1027 N ARG A 66 5.152 -0.368 -7.386 1.00 0.00 N ATOM 1028 CA ARG A 66 5.646 -0.056 -8.722 1.00 0.00 C ATOM 1029 C ARG A 66 6.538 -1.176 -9.247 1.00 0.00 C ATOM 1030 O ARG A 66 6.374 -1.635 -10.378 1.00 0.00 O ATOM 1031 CB ARG A 66 6.420 1.263 -8.709 1.00 0.00 C ATOM 1032 CG ARG A 66 5.572 2.463 -8.323 1.00 0.00 C ATOM 1033 CD ARG A 66 6.161 3.758 -8.862 1.00 0.00 C ATOM 1034 NE ARG A 66 5.370 4.923 -8.474 1.00 0.00 N ATOM 1035 CZ ARG A 66 5.450 6.101 -9.081 1.00 0.00 C ATOM 1036 NH1 ARG A 66 6.281 6.270 -10.100 1.00 0.00 N ATOM 1037 NH2 ARG A 66 4.697 7.114 -8.670 1.00 0.00 N ATOM 0 H ARG A 66 5.410 0.313 -6.672 1.00 0.00 H new ATOM 0 HA ARG A 66 4.787 0.042 -9.385 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.253 1.178 -8.012 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.847 1.434 -9.697 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.560 2.334 -8.708 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.495 2.521 -7.237 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.180 3.873 -8.494 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.219 3.705 -9.949 1.00 0.00 H new ATOM 0 HE ARG A 66 4.720 4.826 -7.694 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.861 5.494 -10.419 1.00 0.00 H new ATOM 0 HH12 ARG A 66 6.341 7.176 -10.565 1.00 0.00 H new ATOM 0 HH21 ARG A 66 4.056 6.988 -7.887 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.760 8.018 -9.137 1.00 0.00 H new ATOM 1051 N GLU A 67 7.482 -1.613 -8.418 1.00 0.00 N ATOM 1052 CA GLU A 67 8.399 -2.679 -8.801 1.00 0.00 C ATOM 1053 C GLU A 67 7.636 -3.946 -9.176 1.00 0.00 C ATOM 1054 O GLU A 67 7.969 -4.616 -10.153 1.00 0.00 O ATOM 1055 CB GLU A 67 9.374 -2.977 -7.660 1.00 0.00 C ATOM 1056 CG GLU A 67 10.451 -1.919 -7.487 1.00 0.00 C ATOM 1057 CD GLU A 67 11.678 -2.192 -8.334 1.00 0.00 C ATOM 1058 OE1 GLU A 67 11.646 -1.881 -9.544 1.00 0.00 O ATOM 1059 OE2 GLU A 67 12.671 -2.717 -7.789 1.00 0.00 O ATOM 0 H GLU A 67 7.631 -1.245 -7.478 1.00 0.00 H new ATOM 0 HA GLU A 67 8.961 -2.343 -9.672 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.814 -3.069 -6.729 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.849 -3.941 -7.842 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.042 -0.943 -7.750 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.742 -1.870 -6.438 1.00 0.00 H new ATOM 1066 N TRP A 68 6.614 -4.267 -8.392 1.00 0.00 N ATOM 1067 CA TRP A 68 5.803 -5.454 -8.642 1.00 0.00 C ATOM 1068 C TRP A 68 5.110 -5.365 -9.997 1.00 0.00 C ATOM 1069 O TRP A 68 5.122 -6.320 -10.774 1.00 0.00 O ATOM 1070 CB TRP A 68 4.764 -5.628 -7.534 1.00 0.00 C ATOM 1071 CG TRP A 68 3.705 -6.637 -7.865 1.00 0.00 C ATOM 1072 CD1 TRP A 68 3.825 -7.997 -7.811 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.370 -6.366 -8.303 1.00 0.00 C ATOM 1074 NE1 TRP A 68 2.642 -8.587 -8.190 1.00 0.00 N ATOM 1075 CE2 TRP A 68 1.734 -7.608 -8.495 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.648 -5.195 -8.548 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.413 -7.709 -8.923 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.337 -5.297 -8.974 1.00 0.00 C ATOM 1079 CH2 TRP A 68 -0.269 -6.547 -9.157 1.00 0.00 C ATOM 0 H TRP A 68 6.327 -3.723 -7.578 1.00 0.00 H new ATOM 0 HA TRP A 68 6.464 -6.321 -8.650 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.269 -5.930 -6.616 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.290 -4.667 -7.336 1.00 0.00 H new ATOM 0 HD1 TRP A 68 4.717 -8.530 -7.515 1.00 0.00 H new ATOM 0 HE1 TRP A 68 2.469 -9.591 -8.236 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.106 -4.227 -8.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -0.057 -8.671 -9.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.230 -4.398 -9.169 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.295 -6.594 -9.490 1.00 0.00 H new ATOM 1090 N ARG A 69 4.507 -4.214 -10.274 1.00 0.00 N ATOM 1091 CA ARG A 69 3.808 -4.002 -11.535 1.00 0.00 C ATOM 1092 C ARG A 69 4.761 -4.153 -12.717 1.00 0.00 C ATOM 1093 O ARG A 69 4.399 -4.714 -13.751 1.00 0.00 O ATOM 1094 CB ARG A 69 3.165 -2.614 -11.559 1.00 0.00 C ATOM 1095 CG ARG A 69 1.746 -2.589 -11.014 1.00 0.00 C ATOM 1096 CD ARG A 69 0.724 -2.846 -12.109 1.00 0.00 C ATOM 1097 NE ARG A 69 0.608 -4.267 -12.429 1.00 0.00 N ATOM 1098 CZ ARG A 69 -0.132 -4.738 -13.426 1.00 0.00 C ATOM 1099 NH1 ARG A 69 -0.817 -3.906 -14.198 1.00 0.00 N ATOM 1100 NH2 ARG A 69 -0.187 -6.044 -13.654 1.00 0.00 N ATOM 0 H ARG A 69 4.489 -3.414 -9.642 1.00 0.00 H new ATOM 0 HA ARG A 69 3.028 -4.758 -11.621 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.780 -1.928 -10.977 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.158 -2.244 -12.584 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.642 -3.343 -10.233 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.550 -1.622 -10.552 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -0.248 -2.465 -11.794 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.007 -2.295 -13.006 1.00 0.00 H new ATOM 0 HE ARG A 69 1.124 -4.934 -11.855 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.776 -2.901 -14.027 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -1.385 -4.271 -14.963 1.00 0.00 H new ATOM 0 HH21 ARG A 69 0.339 -6.687 -13.063 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -0.756 -6.404 -14.420 1.00 0.00 H new ATOM 1114 N ALA A 70 5.980 -3.649 -12.556 1.00 0.00 N ATOM 1115 CA ALA A 70 6.986 -3.730 -13.608 1.00 0.00 C ATOM 1116 C ALA A 70 7.397 -5.176 -13.865 1.00 0.00 C ATOM 1117 O ALA A 70 7.456 -5.620 -15.011 1.00 0.00 O ATOM 1118 CB ALA A 70 8.201 -2.890 -13.243 1.00 0.00 C ATOM 0 H ALA A 70 6.295 -3.180 -11.707 1.00 0.00 H new ATOM 0 HA ALA A 70 6.549 -3.336 -14.525 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.944 -2.960 -14.038 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.900 -1.850 -13.118 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.631 -3.258 -12.311 1.00 0.00 H new ATOM 1124 N ALA A 71 7.680 -5.904 -12.791 1.00 0.00 N ATOM 1125 CA ALA A 71 8.086 -7.300 -12.899 1.00 0.00 C ATOM 1126 C ALA A 71 6.947 -8.163 -13.433 1.00 0.00 C ATOM 1127 O ALA A 71 7.174 -9.118 -14.174 1.00 0.00 O ATOM 1128 CB ALA A 71 8.556 -7.821 -11.549 1.00 0.00 C ATOM 0 H ALA A 71 7.636 -5.550 -11.835 1.00 0.00 H new ATOM 0 HA ALA A 71 8.914 -7.357 -13.606 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.856 -8.864 -11.646 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.405 -7.230 -11.206 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.744 -7.742 -10.826 1.00 0.00 H new ATOM 1134 N GLN A 72 5.721 -7.818 -13.050 1.00 0.00 N ATOM 1135 CA GLN A 72 4.547 -8.563 -13.491 1.00 0.00 C ATOM 1136 C GLN A 72 4.244 -8.285 -14.960 1.00 0.00 C ATOM 1137 O GLN A 72 3.656 -9.116 -15.651 1.00 0.00 O ATOM 1138 CB GLN A 72 3.335 -8.200 -12.631 1.00 0.00 C ATOM 1139 CG GLN A 72 3.346 -8.853 -11.258 1.00 0.00 C ATOM 1140 CD GLN A 72 3.498 -10.359 -11.329 1.00 0.00 C ATOM 1141 OE1 GLN A 72 2.803 -11.030 -12.092 1.00 0.00 O ATOM 1142 NE2 GLN A 72 4.412 -10.901 -10.532 1.00 0.00 N ATOM 0 H GLN A 72 5.515 -7.029 -12.437 1.00 0.00 H new ATOM 0 HA GLN A 72 4.760 -9.626 -13.378 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.298 -7.117 -12.509 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.426 -8.493 -13.156 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.163 -8.437 -10.669 1.00 0.00 H new ATOM 0 HG3 GLN A 72 2.420 -8.609 -10.737 1.00 0.00 H new ATOM 0 HE21 GLN A 72 4.967 -10.308 -9.915 1.00 0.00 H new ATOM 0 HE22 GLN A 72 4.559 -11.910 -10.537 1.00 0.00 H new