USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 453 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 37 HIS : no HD1:sc= -0.291 K(o=-0.49,f=0.35) USER MOD Set 1.2: A 49 TYR OH : rot 180:sc= -0.201 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0817 X(o=-0.082,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 35:sc= 0.0719 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 64:sc= 2.08 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 0:sc= -0.842 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.06 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -160:sc= -0.788 (180deg=-1.63!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -127:sc= -0.0717 (180deg=-2.03!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= -0.0153 X(o=-0.015,f=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N TYR A 13 -5.193 -8.519 0.301 1.00 0.00 N ATOM 225 CA TYR A 13 -3.906 -7.954 -0.093 1.00 0.00 C ATOM 226 C TYR A 13 -3.679 -8.126 -1.591 1.00 0.00 C ATOM 227 O TYR A 13 -4.523 -8.681 -2.296 1.00 0.00 O ATOM 228 CB TYR A 13 -2.767 -8.613 0.689 1.00 0.00 C ATOM 229 CG TYR A 13 -2.905 -10.113 0.825 1.00 0.00 C ATOM 230 CD1 TYR A 13 -2.986 -10.929 -0.297 1.00 0.00 C ATOM 231 CD2 TYR A 13 -2.953 -10.713 2.077 1.00 0.00 C ATOM 232 CE1 TYR A 13 -3.112 -12.300 -0.174 1.00 0.00 C ATOM 233 CE2 TYR A 13 -3.078 -12.083 2.208 1.00 0.00 C ATOM 234 CZ TYR A 13 -3.158 -12.872 1.079 1.00 0.00 C ATOM 235 OH TYR A 13 -3.283 -14.236 1.206 1.00 0.00 O ATOM 0 HA TYR A 13 -3.919 -6.889 0.138 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.822 -8.388 0.194 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.719 -8.171 1.684 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.950 -10.485 -1.281 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.892 -10.098 2.963 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.174 -12.920 -1.056 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.113 -12.534 3.189 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.299 -14.476 2.156 1.00 0.00 H new ATOM 245 N GLY A 14 -2.538 -7.646 -2.072 1.00 0.00 N ATOM 246 CA GLY A 14 -2.228 -7.759 -3.485 1.00 0.00 C ATOM 247 C GLY A 14 -0.751 -7.578 -3.773 1.00 0.00 C ATOM 248 O GLY A 14 0.042 -7.341 -2.863 1.00 0.00 O ATOM 0 H GLY A 14 -1.824 -7.182 -1.511 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.548 -8.736 -3.847 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.797 -7.012 -4.039 1.00 0.00 H new ATOM 252 N VAL A 15 -0.383 -7.685 -5.046 1.00 0.00 N ATOM 253 CA VAL A 15 1.007 -7.530 -5.456 1.00 0.00 C ATOM 254 C VAL A 15 1.285 -6.098 -5.897 1.00 0.00 C ATOM 255 O VAL A 15 0.380 -5.381 -6.315 1.00 0.00 O ATOM 256 CB VAL A 15 1.363 -8.489 -6.606 1.00 0.00 C ATOM 257 CG1 VAL A 15 2.858 -8.455 -6.887 1.00 0.00 C ATOM 258 CG2 VAL A 15 0.906 -9.903 -6.282 1.00 0.00 C ATOM 0 H VAL A 15 -1.029 -7.879 -5.811 1.00 0.00 H new ATOM 0 HA VAL A 15 1.625 -7.771 -4.591 1.00 0.00 H new ATOM 0 HB VAL A 15 0.841 -8.160 -7.504 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.091 -9.139 -7.703 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.153 -7.444 -7.167 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.403 -8.758 -5.993 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.166 -10.567 -7.106 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.398 -10.245 -5.371 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.174 -9.912 -6.136 1.00 0.00 H new ATOM 268 N ALA A 16 2.545 -5.685 -5.797 1.00 0.00 N ATOM 269 CA ALA A 16 2.934 -4.335 -6.185 1.00 0.00 C ATOM 270 C ALA A 16 4.148 -4.353 -7.106 1.00 0.00 C ATOM 271 O ALA A 16 5.260 -4.657 -6.672 1.00 0.00 O ATOM 272 CB ALA A 16 3.222 -3.497 -4.948 1.00 0.00 C ATOM 0 H ALA A 16 3.311 -6.264 -5.452 1.00 0.00 H new ATOM 0 HA ALA A 16 2.104 -3.888 -6.733 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.512 -2.490 -5.250 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.328 -3.446 -4.327 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.033 -3.953 -4.380 1.00 0.00 H new ATOM 278 N PHE A 17 3.933 -4.018 -8.375 1.00 0.00 N ATOM 279 CA PHE A 17 5.025 -3.993 -9.343 1.00 0.00 C ATOM 280 C PHE A 17 5.565 -2.578 -9.506 1.00 0.00 C ATOM 281 O PHE A 17 5.069 -1.804 -10.324 1.00 0.00 O ATOM 282 CB PHE A 17 4.556 -4.530 -10.698 1.00 0.00 C ATOM 283 CG PHE A 17 3.209 -4.017 -11.123 1.00 0.00 C ATOM 284 CD1 PHE A 17 2.051 -4.683 -10.755 1.00 0.00 C ATOM 285 CD2 PHE A 17 3.101 -2.872 -11.897 1.00 0.00 C ATOM 286 CE1 PHE A 17 0.810 -4.214 -11.146 1.00 0.00 C ATOM 287 CE2 PHE A 17 1.865 -2.399 -12.292 1.00 0.00 C ATOM 288 CZ PHE A 17 0.718 -3.071 -11.917 1.00 0.00 C ATOM 0 H PHE A 17 3.021 -3.762 -8.755 1.00 0.00 H new ATOM 0 HA PHE A 17 5.824 -4.633 -8.968 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.291 -4.264 -11.457 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.522 -5.619 -10.654 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.118 -5.579 -10.156 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.994 -2.343 -12.195 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.085 -4.740 -10.849 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.795 -1.505 -12.893 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.249 -2.704 -12.226 1.00 0.00 H new ATOM 298 N TYR A 18 6.588 -2.250 -8.728 1.00 0.00 N ATOM 299 CA TYR A 18 7.200 -0.929 -8.792 1.00 0.00 C ATOM 300 C TYR A 18 8.592 -0.940 -8.170 1.00 0.00 C ATOM 301 O TYR A 18 8.949 -1.863 -7.437 1.00 0.00 O ATOM 302 CB TYR A 18 6.316 0.103 -8.089 1.00 0.00 C ATOM 303 CG TYR A 18 6.619 1.526 -8.498 1.00 0.00 C ATOM 304 CD1 TYR A 18 6.056 2.076 -9.641 1.00 0.00 C ATOM 305 CD2 TYR A 18 7.478 2.313 -7.744 1.00 0.00 C ATOM 306 CE1 TYR A 18 6.344 3.376 -10.019 1.00 0.00 C ATOM 307 CE2 TYR A 18 7.770 3.610 -8.116 1.00 0.00 C ATOM 308 CZ TYR A 18 7.201 4.137 -9.254 1.00 0.00 C ATOM 309 OH TYR A 18 7.489 5.430 -9.629 1.00 0.00 O ATOM 0 H TYR A 18 7.011 -2.879 -8.046 1.00 0.00 H new ATOM 0 HA TYR A 18 7.298 -0.653 -9.842 1.00 0.00 H new ATOM 0 HB2 TYR A 18 5.271 -0.116 -8.307 1.00 0.00 H new ATOM 0 HB3 TYR A 18 6.444 0.007 -7.011 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.385 1.482 -10.243 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.926 1.904 -6.851 1.00 0.00 H new ATOM 0 HE1 TYR A 18 5.899 3.792 -10.910 1.00 0.00 H new ATOM 0 HE2 TYR A 18 8.441 4.208 -7.518 1.00 0.00 H new ATOM 0 HH TYR A 18 8.108 5.828 -8.982 1.00 0.00 H new ATOM 319 N ASN A 19 9.371 0.098 -8.458 1.00 0.00 N ATOM 320 CA ASN A 19 10.721 0.217 -7.919 1.00 0.00 C ATOM 321 C ASN A 19 10.783 1.336 -6.884 1.00 0.00 C ATOM 322 O ASN A 19 11.617 2.237 -6.972 1.00 0.00 O ATOM 323 CB ASN A 19 11.722 0.485 -9.044 1.00 0.00 C ATOM 324 CG ASN A 19 11.680 -0.580 -10.122 1.00 0.00 C ATOM 325 OD1 ASN A 19 11.186 -0.347 -11.225 1.00 0.00 O ATOM 326 ND2 ASN A 19 12.201 -1.761 -9.806 1.00 0.00 N ATOM 0 H ASN A 19 9.090 0.870 -9.063 1.00 0.00 H new ATOM 0 HA ASN A 19 10.983 -0.723 -7.434 1.00 0.00 H new ATOM 0 HB2 ASN A 19 11.512 1.457 -9.490 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.728 0.536 -8.627 1.00 0.00 H new ATOM 0 HD21 ASN A 19 12.202 -2.518 -10.490 1.00 0.00 H new ATOM 0 HD22 ASN A 19 12.600 -1.911 -8.879 1.00 0.00 H new ATOM 333 N TYR A 20 9.882 1.277 -5.908 1.00 0.00 N ATOM 334 CA TYR A 20 9.816 2.286 -4.857 1.00 0.00 C ATOM 335 C TYR A 20 10.906 2.069 -3.812 1.00 0.00 C ATOM 336 O TYR A 20 11.210 0.935 -3.442 1.00 0.00 O ATOM 337 CB TYR A 20 8.441 2.260 -4.187 1.00 0.00 C ATOM 338 CG TYR A 20 8.055 3.569 -3.537 1.00 0.00 C ATOM 339 CD1 TYR A 20 8.730 4.033 -2.415 1.00 0.00 C ATOM 340 CD2 TYR A 20 7.014 4.339 -4.042 1.00 0.00 C ATOM 341 CE1 TYR A 20 8.380 5.227 -1.814 1.00 0.00 C ATOM 342 CE2 TYR A 20 6.658 5.534 -3.446 1.00 0.00 C ATOM 343 CZ TYR A 20 7.343 5.973 -2.334 1.00 0.00 C ATOM 344 OH TYR A 20 6.991 7.164 -1.739 1.00 0.00 O ATOM 0 H TYR A 20 9.185 0.537 -5.823 1.00 0.00 H new ATOM 0 HA TYR A 20 9.975 3.261 -5.318 1.00 0.00 H new ATOM 0 HB2 TYR A 20 7.689 1.999 -4.932 1.00 0.00 H new ATOM 0 HB3 TYR A 20 8.429 1.473 -3.433 1.00 0.00 H new ATOM 0 HD1 TYR A 20 9.542 3.451 -2.005 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.475 3.998 -4.914 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.915 5.574 -0.942 1.00 0.00 H new ATOM 0 HE2 TYR A 20 5.847 6.121 -3.850 1.00 0.00 H new ATOM 0 HH TYR A 20 6.243 7.566 -2.228 1.00 0.00 H new ATOM 354 N ASP A 21 11.484 3.167 -3.336 1.00 0.00 N ATOM 355 CA ASP A 21 12.535 3.105 -2.329 1.00 0.00 C ATOM 356 C ASP A 21 12.256 4.091 -1.198 1.00 0.00 C ATOM 357 O ASP A 21 12.559 5.279 -1.307 1.00 0.00 O ATOM 358 CB ASP A 21 13.897 3.406 -2.960 1.00 0.00 C ATOM 359 CG ASP A 21 15.036 3.273 -1.968 1.00 0.00 C ATOM 360 OD1 ASP A 21 15.023 3.993 -0.948 1.00 0.00 O ATOM 361 OD2 ASP A 21 15.942 2.449 -2.213 1.00 0.00 O ATOM 0 H ASP A 21 11.241 4.112 -3.633 1.00 0.00 H new ATOM 0 HA ASP A 21 12.552 2.096 -1.916 1.00 0.00 H new ATOM 0 HB2 ASP A 21 14.065 2.727 -3.796 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.890 4.417 -3.368 1.00 0.00 H new ATOM 366 N ALA A 22 11.670 3.590 -0.116 1.00 0.00 N ATOM 367 CA ALA A 22 11.344 4.425 1.035 1.00 0.00 C ATOM 368 C ALA A 22 12.583 5.126 1.580 1.00 0.00 C ATOM 369 O ALA A 22 13.589 4.485 1.883 1.00 0.00 O ATOM 370 CB ALA A 22 10.687 3.589 2.124 1.00 0.00 C ATOM 0 H ALA A 22 11.411 2.609 -0.012 1.00 0.00 H new ATOM 0 HA ALA A 22 10.643 5.192 0.706 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.449 4.225 2.977 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.771 3.143 1.737 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.370 2.800 2.439 1.00 0.00 H new ATOM 376 N ARG A 23 12.503 6.446 1.702 1.00 0.00 N ATOM 377 CA ARG A 23 13.616 7.238 2.212 1.00 0.00 C ATOM 378 C ARG A 23 13.409 7.582 3.685 1.00 0.00 C ATOM 379 O ARG A 23 13.878 8.614 4.164 1.00 0.00 O ATOM 380 CB ARG A 23 13.774 8.522 1.395 1.00 0.00 C ATOM 381 CG ARG A 23 14.646 8.354 0.160 1.00 0.00 C ATOM 382 CD ARG A 23 13.896 8.727 -1.110 1.00 0.00 C ATOM 383 NE ARG A 23 14.312 7.913 -2.249 1.00 0.00 N ATOM 384 CZ ARG A 23 13.878 8.102 -3.494 1.00 0.00 C ATOM 385 NH1 ARG A 23 13.014 9.075 -3.762 1.00 0.00 N ATOM 386 NH2 ARG A 23 14.306 7.319 -4.472 1.00 0.00 N ATOM 0 H ARG A 23 11.677 6.991 1.454 1.00 0.00 H new ATOM 0 HA ARG A 23 14.524 6.643 2.119 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.788 8.872 1.089 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.204 9.297 2.030 1.00 0.00 H new ATOM 0 HG2 ARG A 23 15.535 8.977 0.254 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.986 7.321 0.092 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.825 8.604 -0.948 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.066 9.780 -1.335 1.00 0.00 H new ATOM 0 HE ARG A 23 14.974 7.155 -2.081 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.680 9.681 -3.013 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.685 9.216 -4.717 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.969 6.570 -4.273 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.973 7.465 -5.425 1.00 0.00 H new ATOM 400 N GLY A 24 12.703 6.710 4.397 1.00 0.00 N ATOM 401 CA GLY A 24 12.445 6.939 5.806 1.00 0.00 C ATOM 402 C GLY A 24 11.421 5.975 6.372 1.00 0.00 C ATOM 403 O GLY A 24 10.721 5.293 5.625 1.00 0.00 O ATOM 0 H GLY A 24 12.305 5.849 4.023 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.377 6.843 6.363 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.094 7.961 5.946 1.00 0.00 H new ATOM 407 N ALA A 25 11.334 5.920 7.698 1.00 0.00 N ATOM 408 CA ALA A 25 10.389 5.032 8.364 1.00 0.00 C ATOM 409 C ALA A 25 8.951 5.380 7.997 1.00 0.00 C ATOM 410 O ALA A 25 8.074 4.516 7.993 1.00 0.00 O ATOM 411 CB ALA A 25 10.582 5.095 9.871 1.00 0.00 C ATOM 0 H ALA A 25 11.906 6.479 8.331 1.00 0.00 H new ATOM 0 HA ALA A 25 10.584 4.015 8.024 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.870 4.428 10.357 1.00 0.00 H new ATOM 0 HB2 ALA A 25 11.597 4.787 10.121 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.417 6.115 10.217 1.00 0.00 H new ATOM 417 N ASP A 26 8.713 6.652 7.692 1.00 0.00 N ATOM 418 CA ASP A 26 7.379 7.115 7.324 1.00 0.00 C ATOM 419 C ASP A 26 6.856 6.361 6.105 1.00 0.00 C ATOM 420 O ASP A 26 5.712 5.907 6.087 1.00 0.00 O ATOM 421 CB ASP A 26 7.396 8.618 7.040 1.00 0.00 C ATOM 422 CG ASP A 26 6.953 9.437 8.237 1.00 0.00 C ATOM 423 OD1 ASP A 26 5.729 9.527 8.475 1.00 0.00 O ATOM 424 OD2 ASP A 26 7.829 9.988 8.936 1.00 0.00 O ATOM 0 H ASP A 26 9.427 7.381 7.692 1.00 0.00 H new ATOM 0 HA ASP A 26 6.712 6.919 8.163 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.403 8.919 6.750 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.743 8.833 6.194 1.00 0.00 H new ATOM 429 N GLU A 27 7.703 6.231 5.088 1.00 0.00 N ATOM 430 CA GLU A 27 7.324 5.532 3.865 1.00 0.00 C ATOM 431 C GLU A 27 7.857 4.103 3.867 1.00 0.00 C ATOM 432 O GLU A 27 8.824 3.791 4.563 1.00 0.00 O ATOM 433 CB GLU A 27 7.850 6.286 2.641 1.00 0.00 C ATOM 434 CG GLU A 27 6.809 7.176 1.982 1.00 0.00 C ATOM 435 CD GLU A 27 6.515 8.425 2.789 1.00 0.00 C ATOM 436 OE1 GLU A 27 7.473 9.151 3.128 1.00 0.00 O ATOM 437 OE2 GLU A 27 5.328 8.678 3.080 1.00 0.00 O ATOM 0 H GLU A 27 8.654 6.600 5.087 1.00 0.00 H new ATOM 0 HA GLU A 27 6.236 5.492 3.819 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.702 6.897 2.939 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.215 5.565 1.910 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.157 7.463 0.990 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.887 6.611 1.845 1.00 0.00 H new ATOM 444 N LEU A 28 7.220 3.239 3.084 1.00 0.00 N ATOM 445 CA LEU A 28 7.627 1.841 2.995 1.00 0.00 C ATOM 446 C LEU A 28 8.135 1.511 1.595 1.00 0.00 C ATOM 447 O LEU A 28 7.518 1.884 0.596 1.00 0.00 O ATOM 448 CB LEU A 28 6.458 0.924 3.357 1.00 0.00 C ATOM 449 CG LEU A 28 6.751 -0.572 3.255 1.00 0.00 C ATOM 450 CD1 LEU A 28 6.091 -1.326 4.400 1.00 0.00 C ATOM 451 CD2 LEU A 28 6.281 -1.115 1.914 1.00 0.00 C ATOM 0 H LEU A 28 6.419 3.482 2.501 1.00 0.00 H new ATOM 0 HA LEU A 28 8.439 1.678 3.704 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.143 1.148 4.376 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.617 1.159 2.705 1.00 0.00 H new ATOM 0 HG LEU A 28 7.829 -0.718 3.327 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.311 -2.390 4.310 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.476 -0.955 5.350 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.012 -1.174 4.362 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.497 -2.182 1.857 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.207 -0.956 1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.801 -0.596 1.109 1.00 0.00 H new ATOM 463 N SER A 29 9.263 0.814 1.531 1.00 0.00 N ATOM 464 CA SER A 29 9.859 0.433 0.256 1.00 0.00 C ATOM 465 C SER A 29 8.958 -0.538 -0.500 1.00 0.00 C ATOM 466 O SER A 29 8.305 -1.390 0.101 1.00 0.00 O ATOM 467 CB SER A 29 11.234 -0.198 0.481 1.00 0.00 C ATOM 468 OG SER A 29 11.770 -0.702 -0.730 1.00 0.00 O ATOM 0 H SER A 29 9.785 0.500 2.349 1.00 0.00 H new ATOM 0 HA SER A 29 9.974 1.335 -0.346 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.913 0.544 0.902 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.152 -1.005 1.209 1.00 0.00 H new ATOM 0 HG SER A 29 11.508 -0.117 -1.472 1.00 0.00 H new ATOM 474 N LEU A 30 8.933 -0.405 -1.822 1.00 0.00 N ATOM 475 CA LEU A 30 8.114 -1.271 -2.662 1.00 0.00 C ATOM 476 C LEU A 30 8.944 -1.876 -3.789 1.00 0.00 C ATOM 477 O LEU A 30 9.600 -1.157 -4.544 1.00 0.00 O ATOM 478 CB LEU A 30 6.936 -0.486 -3.244 1.00 0.00 C ATOM 479 CG LEU A 30 5.683 -1.315 -3.531 1.00 0.00 C ATOM 480 CD1 LEU A 30 5.063 -1.812 -2.234 1.00 0.00 C ATOM 481 CD2 LEU A 30 4.677 -0.500 -4.329 1.00 0.00 C ATOM 0 H LEU A 30 9.470 0.294 -2.335 1.00 0.00 H new ATOM 0 HA LEU A 30 7.730 -2.081 -2.042 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.673 0.313 -2.550 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.258 -0.011 -4.170 1.00 0.00 H new ATOM 0 HG LEU A 30 5.971 -2.182 -4.126 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.173 -2.400 -2.458 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.783 -2.433 -1.701 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.788 -0.960 -1.612 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.792 -1.105 -4.524 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.393 0.385 -3.760 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.124 -0.195 -5.275 1.00 0.00 H new ATOM 493 N GLN A 31 8.910 -3.201 -3.897 1.00 0.00 N ATOM 494 CA GLN A 31 9.661 -3.901 -4.932 1.00 0.00 C ATOM 495 C GLN A 31 8.731 -4.724 -5.816 1.00 0.00 C ATOM 496 O GLN A 31 7.665 -5.157 -5.380 1.00 0.00 O ATOM 497 CB GLN A 31 10.716 -4.811 -4.301 1.00 0.00 C ATOM 498 CG GLN A 31 11.522 -4.136 -3.202 1.00 0.00 C ATOM 499 CD GLN A 31 13.018 -4.254 -3.421 1.00 0.00 C ATOM 500 OE1 GLN A 31 13.681 -5.096 -2.815 1.00 0.00 O ATOM 501 NE2 GLN A 31 13.558 -3.407 -4.290 1.00 0.00 N ATOM 0 H GLN A 31 8.371 -3.810 -3.281 1.00 0.00 H new ATOM 0 HA GLN A 31 10.158 -3.154 -5.551 1.00 0.00 H new ATOM 0 HB2 GLN A 31 10.225 -5.693 -3.890 1.00 0.00 H new ATOM 0 HB3 GLN A 31 11.397 -5.158 -5.078 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.248 -3.082 -3.150 1.00 0.00 H new ATOM 0 HG3 GLN A 31 11.263 -4.580 -2.241 1.00 0.00 H new ATOM 0 HE21 GLN A 31 12.971 -2.725 -4.770 1.00 0.00 H new ATOM 0 HE22 GLN A 31 14.560 -3.438 -4.477 1.00 0.00 H new ATOM 510 N ILE A 32 9.142 -4.937 -7.061 1.00 0.00 N ATOM 511 CA ILE A 32 8.347 -5.709 -8.007 1.00 0.00 C ATOM 512 C ILE A 32 8.284 -7.177 -7.598 1.00 0.00 C ATOM 513 O ILE A 32 9.304 -7.786 -7.275 1.00 0.00 O ATOM 514 CB ILE A 32 8.911 -5.603 -9.437 1.00 0.00 C ATOM 515 CG1 ILE A 32 9.084 -4.134 -9.831 1.00 0.00 C ATOM 516 CG2 ILE A 32 7.999 -6.317 -10.425 1.00 0.00 C ATOM 517 CD1 ILE A 32 10.056 -3.924 -10.972 1.00 0.00 C ATOM 0 H ILE A 32 10.022 -4.585 -7.438 1.00 0.00 H new ATOM 0 HA ILE A 32 7.341 -5.289 -7.995 1.00 0.00 H new ATOM 0 HB ILE A 32 9.888 -6.087 -9.462 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.113 -3.725 -10.111 1.00 0.00 H new ATOM 0 HG13 ILE A 32 9.428 -3.572 -8.963 1.00 0.00 H new ATOM 0 HG21 ILE A 32 8.413 -6.232 -11.430 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.921 -7.370 -10.153 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.009 -5.862 -10.401 1.00 0.00 H new ATOM 0 HD11 ILE A 32 10.129 -2.860 -11.197 1.00 0.00 H new ATOM 0 HD12 ILE A 32 11.038 -4.303 -10.688 1.00 0.00 H new ATOM 0 HD13 ILE A 32 9.703 -4.458 -11.854 1.00 0.00 H new ATOM 529 N GLY A 33 7.080 -7.738 -7.613 1.00 0.00 N ATOM 530 CA GLY A 33 6.904 -9.130 -7.241 1.00 0.00 C ATOM 531 C GLY A 33 6.615 -9.312 -5.761 1.00 0.00 C ATOM 532 O GLY A 33 6.418 -10.435 -5.297 1.00 0.00 O ATOM 0 H GLY A 33 6.222 -7.253 -7.876 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.085 -9.556 -7.821 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.803 -9.688 -7.502 1.00 0.00 H new ATOM 536 N ASP A 34 6.595 -8.209 -5.017 1.00 0.00 N ATOM 537 CA ASP A 34 6.331 -8.260 -3.584 1.00 0.00 C ATOM 538 C ASP A 34 4.856 -8.007 -3.287 1.00 0.00 C ATOM 539 O ASP A 34 4.201 -7.220 -3.971 1.00 0.00 O ATOM 540 CB ASP A 34 7.189 -7.227 -2.851 1.00 0.00 C ATOM 541 CG ASP A 34 8.628 -7.677 -2.697 1.00 0.00 C ATOM 542 OD1 ASP A 34 9.345 -7.737 -3.718 1.00 0.00 O ATOM 543 OD2 ASP A 34 9.039 -7.969 -1.554 1.00 0.00 O ATOM 0 H ASP A 34 6.758 -7.271 -5.383 1.00 0.00 H new ATOM 0 HA ASP A 34 6.587 -9.259 -3.232 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.162 -6.284 -3.396 1.00 0.00 H new ATOM 0 HB3 ASP A 34 6.763 -7.038 -1.866 1.00 0.00 H new ATOM 548 N THR A 35 4.341 -8.676 -2.261 1.00 0.00 N ATOM 549 CA THR A 35 2.946 -8.519 -1.869 1.00 0.00 C ATOM 550 C THR A 35 2.814 -7.475 -0.765 1.00 0.00 C ATOM 551 O THR A 35 3.745 -7.262 0.013 1.00 0.00 O ATOM 552 CB THR A 35 2.371 -9.855 -1.397 1.00 0.00 C ATOM 553 OG1 THR A 35 2.784 -10.908 -2.250 1.00 0.00 O ATOM 554 CG2 THR A 35 0.858 -9.870 -1.347 1.00 0.00 C ATOM 0 H THR A 35 4.869 -9.332 -1.686 1.00 0.00 H new ATOM 0 HA THR A 35 2.383 -8.181 -2.739 1.00 0.00 H new ATOM 0 HB THR A 35 2.753 -9.994 -0.386 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.407 -11.755 -1.931 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.515 -10.846 -1.004 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.509 -9.101 -0.658 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.459 -9.674 -2.342 1.00 0.00 H new ATOM 562 N VAL A 36 1.659 -6.823 -0.704 1.00 0.00 N ATOM 563 CA VAL A 36 1.420 -5.800 0.306 1.00 0.00 C ATOM 564 C VAL A 36 0.001 -5.879 0.857 1.00 0.00 C ATOM 565 O VAL A 36 -0.961 -6.051 0.109 1.00 0.00 O ATOM 566 CB VAL A 36 1.655 -4.388 -0.264 1.00 0.00 C ATOM 567 CG1 VAL A 36 3.132 -4.166 -0.558 1.00 0.00 C ATOM 568 CG2 VAL A 36 0.815 -4.169 -1.513 1.00 0.00 C ATOM 0 H VAL A 36 0.877 -6.983 -1.339 1.00 0.00 H new ATOM 0 HA VAL A 36 2.127 -5.987 1.114 1.00 0.00 H new ATOM 0 HB VAL A 36 1.346 -3.659 0.485 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.276 -3.163 -0.960 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.706 -4.275 0.362 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.472 -4.901 -1.287 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.994 -3.166 -1.901 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.088 -4.905 -2.269 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.241 -4.279 -1.265 1.00 0.00 H new ATOM 578 N HIS A 37 -0.118 -5.739 2.174 1.00 0.00 N ATOM 579 CA HIS A 37 -1.418 -5.783 2.834 1.00 0.00 C ATOM 580 C HIS A 37 -1.916 -4.370 3.117 1.00 0.00 C ATOM 581 O HIS A 37 -1.372 -3.668 3.969 1.00 0.00 O ATOM 582 CB HIS A 37 -1.325 -6.577 4.139 1.00 0.00 C ATOM 583 CG HIS A 37 -2.629 -6.690 4.867 1.00 0.00 C ATOM 584 ND1 HIS A 37 -3.850 -6.499 4.257 1.00 0.00 N ATOM 585 CD2 HIS A 37 -2.898 -6.976 6.163 1.00 0.00 C ATOM 586 CE1 HIS A 37 -4.814 -6.662 5.144 1.00 0.00 C ATOM 587 NE2 HIS A 37 -4.263 -6.952 6.309 1.00 0.00 N ATOM 0 H HIS A 37 0.670 -5.594 2.805 1.00 0.00 H new ATOM 0 HA HIS A 37 -2.126 -6.279 2.171 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -0.953 -7.578 3.920 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -0.594 -6.101 4.793 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -2.174 -7.184 6.937 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.873 -6.573 4.950 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -4.769 -7.129 7.176 1.00 0.00 H new ATOM 596 N ILE A 38 -2.949 -3.957 2.388 1.00 0.00 N ATOM 597 CA ILE A 38 -3.515 -2.625 2.550 1.00 0.00 C ATOM 598 C ILE A 38 -4.409 -2.544 3.785 1.00 0.00 C ATOM 599 O ILE A 38 -5.329 -3.344 3.950 1.00 0.00 O ATOM 600 CB ILE A 38 -4.335 -2.207 1.312 1.00 0.00 C ATOM 601 CG1 ILE A 38 -3.530 -2.444 0.033 1.00 0.00 C ATOM 602 CG2 ILE A 38 -4.754 -0.748 1.421 1.00 0.00 C ATOM 603 CD1 ILE A 38 -4.304 -3.177 -1.041 1.00 0.00 C ATOM 0 H ILE A 38 -3.410 -4.527 1.679 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.674 -1.943 2.671 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.235 -2.820 1.268 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.198 -1.483 -0.361 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.634 -3.015 0.278 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.332 -0.469 0.540 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.364 -0.610 2.314 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.867 -0.119 1.488 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.671 -3.310 -1.919 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.613 -4.152 -0.665 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -5.186 -2.597 -1.314 1.00 0.00 H new ATOM 615 N LEU A 39 -4.133 -1.568 4.642 1.00 0.00 N ATOM 616 CA LEU A 39 -4.915 -1.370 5.858 1.00 0.00 C ATOM 617 C LEU A 39 -5.777 -0.116 5.747 1.00 0.00 C ATOM 618 O LEU A 39 -6.804 0.006 6.417 1.00 0.00 O ATOM 619 CB LEU A 39 -3.993 -1.271 7.075 1.00 0.00 C ATOM 620 CG LEU A 39 -3.139 -0.003 7.143 1.00 0.00 C ATOM 621 CD1 LEU A 39 -3.887 1.106 7.867 1.00 0.00 C ATOM 622 CD2 LEU A 39 -1.814 -0.290 7.832 1.00 0.00 C ATOM 0 H LEU A 39 -3.372 -0.900 4.518 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.572 -2.230 5.985 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.601 -1.329 7.978 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -3.331 -2.137 7.081 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.934 0.329 6.125 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.264 2.000 7.906 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.811 1.330 7.334 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.123 0.784 8.881 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.219 0.623 7.872 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.000 -0.646 8.845 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.271 -1.053 7.274 1.00 0.00 H new ATOM 634 N GLU A 40 -5.356 0.813 4.893 1.00 0.00 N ATOM 635 CA GLU A 40 -6.087 2.058 4.686 1.00 0.00 C ATOM 636 C GLU A 40 -6.164 2.392 3.200 1.00 0.00 C ATOM 637 O GLU A 40 -5.369 1.897 2.403 1.00 0.00 O ATOM 638 CB GLU A 40 -5.412 3.202 5.446 1.00 0.00 C ATOM 639 CG GLU A 40 -6.147 3.608 6.714 1.00 0.00 C ATOM 640 CD GLU A 40 -5.271 4.395 7.669 1.00 0.00 C ATOM 641 OE1 GLU A 40 -4.052 4.122 7.719 1.00 0.00 O ATOM 642 OE2 GLU A 40 -5.803 5.284 8.366 1.00 0.00 O ATOM 0 H GLU A 40 -4.509 0.726 4.332 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.100 1.930 5.068 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.395 2.905 5.704 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.334 4.068 4.788 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.018 4.207 6.449 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.516 2.714 7.218 1.00 0.00 H new ATOM 649 N THR A 41 -7.124 3.234 2.831 1.00 0.00 N ATOM 650 CA THR A 41 -7.297 3.627 1.437 1.00 0.00 C ATOM 651 C THR A 41 -7.839 5.050 1.331 1.00 0.00 C ATOM 652 O THR A 41 -8.435 5.570 2.272 1.00 0.00 O ATOM 653 CB THR A 41 -8.241 2.657 0.726 1.00 0.00 C ATOM 654 OG1 THR A 41 -8.331 2.966 -0.654 1.00 0.00 O ATOM 655 CG2 THR A 41 -9.646 2.665 1.290 1.00 0.00 C ATOM 0 H THR A 41 -7.792 3.656 3.476 1.00 0.00 H new ATOM 0 HA THR A 41 -6.320 3.595 0.955 1.00 0.00 H new ATOM 0 HB THR A 41 -7.810 1.668 0.883 1.00 0.00 H new ATOM 0 HG1 THR A 41 -7.456 2.835 -1.076 1.00 0.00 H new ATOM 0 HG21 THR A 41 -10.263 1.955 0.740 1.00 0.00 H new ATOM 0 HG22 THR A 41 -9.617 2.382 2.342 1.00 0.00 H new ATOM 0 HG23 THR A 41 -10.071 3.664 1.195 1.00 0.00 H new ATOM 663 N TYR A 42 -7.626 5.676 0.176 1.00 0.00 N ATOM 664 CA TYR A 42 -8.093 7.039 -0.052 1.00 0.00 C ATOM 665 C TYR A 42 -8.050 7.396 -1.537 1.00 0.00 C ATOM 666 O TYR A 42 -7.848 8.555 -1.899 1.00 0.00 O ATOM 667 CB TYR A 42 -7.245 8.030 0.747 1.00 0.00 C ATOM 668 CG TYR A 42 -7.755 9.452 0.690 1.00 0.00 C ATOM 669 CD1 TYR A 42 -9.014 9.779 1.180 1.00 0.00 C ATOM 670 CD2 TYR A 42 -6.980 10.468 0.145 1.00 0.00 C ATOM 671 CE1 TYR A 42 -9.484 11.079 1.129 1.00 0.00 C ATOM 672 CE2 TYR A 42 -7.444 11.768 0.091 1.00 0.00 C ATOM 673 CZ TYR A 42 -8.696 12.069 0.584 1.00 0.00 C ATOM 674 OH TYR A 42 -9.159 13.363 0.533 1.00 0.00 O ATOM 0 H TYR A 42 -7.134 5.261 -0.615 1.00 0.00 H new ATOM 0 HA TYR A 42 -9.128 7.100 0.284 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -7.210 7.708 1.788 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.222 8.005 0.371 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -9.635 9.006 1.607 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -5.999 10.238 -0.243 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -10.464 11.317 1.515 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -6.828 12.546 -0.336 1.00 0.00 H new ATOM 0 HH TYR A 42 -8.481 13.937 0.120 1.00 0.00 H new ATOM 684 N GLU A 43 -8.242 6.394 -2.390 1.00 0.00 N ATOM 685 CA GLU A 43 -8.226 6.606 -3.833 1.00 0.00 C ATOM 686 C GLU A 43 -6.868 7.123 -4.294 1.00 0.00 C ATOM 687 O GLU A 43 -6.570 8.311 -4.173 1.00 0.00 O ATOM 688 CB GLU A 43 -9.324 7.592 -4.238 1.00 0.00 C ATOM 689 CG GLU A 43 -10.655 6.926 -4.547 1.00 0.00 C ATOM 690 CD GLU A 43 -11.675 7.895 -5.111 1.00 0.00 C ATOM 691 OE1 GLU A 43 -12.269 8.660 -4.320 1.00 0.00 O ATOM 692 OE2 GLU A 43 -11.879 7.893 -6.344 1.00 0.00 O ATOM 0 H GLU A 43 -8.410 5.429 -2.107 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.412 5.647 -4.316 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.466 8.315 -3.434 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.994 8.150 -5.114 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.495 6.117 -5.260 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.052 6.476 -3.637 1.00 0.00 H new ATOM 699 N GLY A 44 -6.047 6.222 -4.821 1.00 0.00 N ATOM 700 CA GLY A 44 -4.727 6.603 -5.290 1.00 0.00 C ATOM 701 C GLY A 44 -3.786 6.931 -4.148 1.00 0.00 C ATOM 702 O GLY A 44 -2.898 7.773 -4.287 1.00 0.00 O ATOM 0 H GLY A 44 -6.272 5.233 -4.932 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.306 5.792 -5.884 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.813 7.468 -5.948 1.00 0.00 H new ATOM 706 N TRP A 45 -3.986 6.267 -3.016 1.00 0.00 N ATOM 707 CA TRP A 45 -3.159 6.487 -1.838 1.00 0.00 C ATOM 708 C TRP A 45 -3.593 5.561 -0.707 1.00 0.00 C ATOM 709 O TRP A 45 -4.526 5.868 0.035 1.00 0.00 O ATOM 710 CB TRP A 45 -3.260 7.949 -1.392 1.00 0.00 C ATOM 711 CG TRP A 45 -1.986 8.555 -0.862 1.00 0.00 C ATOM 712 CD1 TRP A 45 -1.899 9.702 -0.125 1.00 0.00 C ATOM 713 CD2 TRP A 45 -0.632 8.080 -1.020 1.00 0.00 C ATOM 714 NE1 TRP A 45 -0.591 9.974 0.185 1.00 0.00 N ATOM 715 CE2 TRP A 45 0.206 8.997 -0.350 1.00 0.00 C ATOM 716 CE3 TRP A 45 -0.039 6.980 -1.653 1.00 0.00 C ATOM 717 CZ2 TRP A 45 1.589 8.848 -0.299 1.00 0.00 C ATOM 718 CZ3 TRP A 45 1.336 6.835 -1.601 1.00 0.00 C ATOM 719 CH2 TRP A 45 2.136 7.765 -0.928 1.00 0.00 C ATOM 0 H TRP A 45 -4.718 5.568 -2.890 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.122 6.266 -2.091 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -3.601 8.546 -2.238 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -4.026 8.023 -0.620 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -2.742 10.309 0.172 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -0.265 10.774 0.726 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -0.647 6.255 -2.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 2.209 9.564 0.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 1.800 5.990 -2.088 1.00 0.00 H new ATOM 0 HH2 TRP A 45 3.207 7.624 -0.905 1.00 0.00 H new ATOM 730 N TYR A 46 -2.924 4.419 -0.591 1.00 0.00 N ATOM 731 CA TYR A 46 -3.254 3.443 0.440 1.00 0.00 C ATOM 732 C TYR A 46 -2.071 3.197 1.370 1.00 0.00 C ATOM 733 O TYR A 46 -0.920 3.427 1.001 1.00 0.00 O ATOM 734 CB TYR A 46 -3.689 2.119 -0.197 1.00 0.00 C ATOM 735 CG TYR A 46 -4.536 2.281 -1.441 1.00 0.00 C ATOM 736 CD1 TYR A 46 -5.451 3.321 -1.555 1.00 0.00 C ATOM 737 CD2 TYR A 46 -4.425 1.387 -2.498 1.00 0.00 C ATOM 738 CE1 TYR A 46 -6.229 3.465 -2.688 1.00 0.00 C ATOM 739 CE2 TYR A 46 -5.199 1.526 -3.635 1.00 0.00 C ATOM 740 CZ TYR A 46 -6.098 2.566 -3.725 1.00 0.00 C ATOM 741 OH TYR A 46 -6.873 2.706 -4.854 1.00 0.00 O ATOM 0 H TYR A 46 -2.151 4.147 -1.198 1.00 0.00 H new ATOM 0 HA TYR A 46 -4.077 3.850 1.028 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -2.800 1.540 -0.448 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.249 1.541 0.538 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -5.556 4.028 -0.745 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -3.722 0.570 -2.431 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.936 4.278 -2.761 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -5.099 0.823 -4.449 1.00 0.00 H new ATOM 0 HH TYR A 46 -7.457 3.487 -4.755 1.00 0.00 H new ATOM 751 N ARG A 47 -2.368 2.725 2.576 1.00 0.00 N ATOM 752 CA ARG A 47 -1.337 2.440 3.567 1.00 0.00 C ATOM 753 C ARG A 47 -1.385 0.975 3.988 1.00 0.00 C ATOM 754 O ARG A 47 -2.442 0.345 3.949 1.00 0.00 O ATOM 755 CB ARG A 47 -1.514 3.340 4.789 1.00 0.00 C ATOM 756 CG ARG A 47 -0.345 3.290 5.759 1.00 0.00 C ATOM 757 CD ARG A 47 -0.352 4.483 6.704 1.00 0.00 C ATOM 758 NE ARG A 47 -0.127 4.084 8.091 1.00 0.00 N ATOM 759 CZ ARG A 47 -0.422 4.849 9.139 1.00 0.00 C ATOM 760 NH1 ARG A 47 -0.951 6.054 8.961 1.00 0.00 N ATOM 761 NH2 ARG A 47 -0.188 4.411 10.368 1.00 0.00 N ATOM 0 H ARG A 47 -3.318 2.531 2.892 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.365 2.640 3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.654 4.368 4.455 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.424 3.049 5.315 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.390 2.367 6.337 1.00 0.00 H new ATOM 0 HG3 ARG A 47 0.591 3.272 5.201 1.00 0.00 H new ATOM 0 HD2 ARG A 47 0.420 5.190 6.401 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -1.308 5.001 6.626 1.00 0.00 H new ATOM 0 HE ARG A 47 0.280 3.165 8.266 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.133 6.397 8.018 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -1.175 6.637 9.768 1.00 0.00 H new ATOM 0 HH21 ARG A 47 0.219 3.487 10.511 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -0.415 4.998 11.171 1.00 0.00 H new ATOM 775 N GLY A 48 -0.237 0.439 4.387 1.00 0.00 N ATOM 776 CA GLY A 48 -0.177 -0.948 4.808 1.00 0.00 C ATOM 777 C GLY A 48 1.243 -1.424 5.045 1.00 0.00 C ATOM 778 O GLY A 48 2.114 -0.638 5.414 1.00 0.00 O ATOM 0 H GLY A 48 0.651 0.939 4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.755 -1.071 5.724 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.645 -1.575 4.049 1.00 0.00 H new ATOM 782 N TYR A 49 1.475 -2.715 4.832 1.00 0.00 N ATOM 783 CA TYR A 49 2.800 -3.294 5.026 1.00 0.00 C ATOM 784 C TYR A 49 2.988 -4.533 4.157 1.00 0.00 C ATOM 785 O TYR A 49 2.028 -5.241 3.852 1.00 0.00 O ATOM 786 CB TYR A 49 3.013 -3.652 6.498 1.00 0.00 C ATOM 787 CG TYR A 49 1.836 -4.362 7.127 1.00 0.00 C ATOM 788 CD1 TYR A 49 0.762 -3.648 7.642 1.00 0.00 C ATOM 789 CD2 TYR A 49 1.801 -5.749 7.207 1.00 0.00 C ATOM 790 CE1 TYR A 49 -0.315 -4.296 8.217 1.00 0.00 C ATOM 791 CE2 TYR A 49 0.727 -6.403 7.781 1.00 0.00 C ATOM 792 CZ TYR A 49 -0.328 -5.672 8.285 1.00 0.00 C ATOM 793 OH TYR A 49 -1.397 -6.320 8.858 1.00 0.00 O ATOM 0 H TYR A 49 0.764 -3.379 4.526 1.00 0.00 H new ATOM 0 HA TYR A 49 3.539 -2.550 4.729 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.896 -4.285 6.585 1.00 0.00 H new ATOM 0 HB3 TYR A 49 3.218 -2.740 7.059 1.00 0.00 H new ATOM 0 HD1 TYR A 49 0.768 -2.569 7.592 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.626 -6.325 6.814 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.143 -3.726 8.611 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.714 -7.482 7.834 1.00 0.00 H new ATOM 0 HH TYR A 49 -1.249 -7.288 8.825 1.00 0.00 H new ATOM 803 N THR A 50 4.230 -4.790 3.763 1.00 0.00 N ATOM 804 CA THR A 50 4.547 -5.943 2.930 1.00 0.00 C ATOM 805 C THR A 50 4.507 -7.231 3.746 1.00 0.00 C ATOM 806 O THR A 50 4.622 -7.206 4.971 1.00 0.00 O ATOM 807 CB THR A 50 5.925 -5.773 2.290 1.00 0.00 C ATOM 808 OG1 THR A 50 6.755 -4.957 3.098 1.00 0.00 O ATOM 809 CG2 THR A 50 5.874 -5.152 0.911 1.00 0.00 C ATOM 0 H THR A 50 5.035 -4.214 4.008 1.00 0.00 H new ATOM 0 HA THR A 50 3.795 -6.009 2.144 1.00 0.00 H new ATOM 0 HB THR A 50 6.328 -6.782 2.201 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.633 -4.861 2.673 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.886 -5.060 0.516 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.281 -5.784 0.249 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.418 -4.164 0.974 1.00 0.00 H new ATOM 817 N LEU A 51 4.342 -8.355 3.057 1.00 0.00 N ATOM 818 CA LEU A 51 4.288 -9.655 3.718 1.00 0.00 C ATOM 819 C LEU A 51 5.632 -9.998 4.352 1.00 0.00 C ATOM 820 O LEU A 51 5.691 -10.694 5.367 1.00 0.00 O ATOM 821 CB LEU A 51 3.889 -10.742 2.719 1.00 0.00 C ATOM 822 CG LEU A 51 2.383 -10.884 2.485 1.00 0.00 C ATOM 823 CD1 LEU A 51 1.675 -11.264 3.776 1.00 0.00 C ATOM 824 CD2 LEU A 51 1.809 -9.594 1.919 1.00 0.00 C ATOM 0 H LEU A 51 4.243 -8.393 2.042 1.00 0.00 H new ATOM 0 HA LEU A 51 3.537 -9.604 4.507 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.372 -10.532 1.764 1.00 0.00 H new ATOM 0 HB3 LEU A 51 4.279 -11.698 3.070 1.00 0.00 H new ATOM 0 HG LEU A 51 2.221 -11.681 1.759 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.605 -11.360 3.590 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.067 -12.214 4.140 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.845 -10.491 4.525 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.737 -9.712 1.759 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.983 -8.779 2.622 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.295 -9.365 0.970 1.00 0.00 H new ATOM 836 N ARG A 52 6.709 -9.508 3.748 1.00 0.00 N ATOM 837 CA ARG A 52 8.053 -9.763 4.252 1.00 0.00 C ATOM 838 C ARG A 52 8.284 -9.040 5.576 1.00 0.00 C ATOM 839 O ARG A 52 8.635 -9.659 6.580 1.00 0.00 O ATOM 840 CB ARG A 52 9.098 -9.321 3.228 1.00 0.00 C ATOM 841 CG ARG A 52 9.278 -10.300 2.080 1.00 0.00 C ATOM 842 CD ARG A 52 10.423 -9.885 1.170 1.00 0.00 C ATOM 843 NE ARG A 52 11.720 -10.011 1.831 1.00 0.00 N ATOM 844 CZ ARG A 52 12.826 -9.394 1.419 1.00 0.00 C ATOM 845 NH1 ARG A 52 12.796 -8.610 0.346 1.00 0.00 N ATOM 846 NH2 ARG A 52 13.963 -9.561 2.078 1.00 0.00 N ATOM 0 H ARG A 52 6.677 -8.931 2.907 1.00 0.00 H new ATOM 0 HA ARG A 52 8.152 -10.835 4.421 1.00 0.00 H new ATOM 0 HB2 ARG A 52 8.811 -8.350 2.825 1.00 0.00 H new ATOM 0 HB3 ARG A 52 10.055 -9.186 3.733 1.00 0.00 H new ATOM 0 HG2 ARG A 52 9.470 -11.297 2.477 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.356 -10.359 1.502 1.00 0.00 H new ATOM 0 HD2 ARG A 52 10.413 -10.501 0.271 1.00 0.00 H new ATOM 0 HD3 ARG A 52 10.277 -8.853 0.851 1.00 0.00 H new ATOM 0 HE ARG A 52 11.782 -10.607 2.657 1.00 0.00 H new ATOM 0 HH11 ARG A 52 11.923 -8.479 -0.166 1.00 0.00 H new ATOM 0 HH12 ARG A 52 13.646 -8.139 0.034 1.00 0.00 H new ATOM 0 HH21 ARG A 52 13.992 -10.162 2.901 1.00 0.00 H new ATOM 0 HH22 ARG A 52 14.810 -9.088 1.762 1.00 0.00 H new ATOM 860 N LYS A 53 8.084 -7.726 5.567 1.00 0.00 N ATOM 861 CA LYS A 53 8.272 -6.916 6.767 1.00 0.00 C ATOM 862 C LYS A 53 6.942 -6.346 7.251 1.00 0.00 C ATOM 863 O LYS A 53 6.516 -5.278 6.812 1.00 0.00 O ATOM 864 CB LYS A 53 9.258 -5.779 6.493 1.00 0.00 C ATOM 865 CG LYS A 53 8.959 -5.006 5.218 1.00 0.00 C ATOM 866 CD LYS A 53 10.021 -3.953 4.942 1.00 0.00 C ATOM 867 CE LYS A 53 10.344 -3.864 3.460 1.00 0.00 C ATOM 868 NZ LYS A 53 11.793 -3.610 3.223 1.00 0.00 N ATOM 0 H LYS A 53 7.792 -7.199 4.744 1.00 0.00 H new ATOM 0 HA LYS A 53 8.679 -7.558 7.548 1.00 0.00 H new ATOM 0 HB2 LYS A 53 9.247 -5.089 7.337 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.265 -6.190 6.430 1.00 0.00 H new ATOM 0 HG2 LYS A 53 8.903 -5.697 4.377 1.00 0.00 H new ATOM 0 HG3 LYS A 53 7.984 -4.527 5.302 1.00 0.00 H new ATOM 0 HD2 LYS A 53 9.675 -2.983 5.299 1.00 0.00 H new ATOM 0 HD3 LYS A 53 10.927 -4.193 5.499 1.00 0.00 H new ATOM 0 HE2 LYS A 53 10.053 -4.792 2.968 1.00 0.00 H new ATOM 0 HE3 LYS A 53 9.756 -3.065 3.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 11.973 -3.556 2.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 12.066 -2.712 3.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.353 -4.385 3.633 1.00 0.00 H new ATOM 882 N LYS A 54 6.291 -7.066 8.158 1.00 0.00 N ATOM 883 CA LYS A 54 5.008 -6.632 8.703 1.00 0.00 C ATOM 884 C LYS A 54 5.188 -5.416 9.606 1.00 0.00 C ATOM 885 O LYS A 54 4.313 -4.553 9.681 1.00 0.00 O ATOM 886 CB LYS A 54 4.351 -7.771 9.486 1.00 0.00 C ATOM 887 CG LYS A 54 4.275 -9.076 8.713 1.00 0.00 C ATOM 888 CD LYS A 54 3.092 -9.918 9.158 1.00 0.00 C ATOM 889 CE LYS A 54 2.521 -10.730 8.005 1.00 0.00 C ATOM 890 NZ LYS A 54 1.840 -9.866 7.002 1.00 0.00 N ATOM 0 H LYS A 54 6.630 -7.953 8.532 1.00 0.00 H new ATOM 0 HA LYS A 54 4.361 -6.354 7.871 1.00 0.00 H new ATOM 0 HB2 LYS A 54 4.909 -7.936 10.408 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.344 -7.469 9.773 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.192 -8.864 7.647 1.00 0.00 H new ATOM 0 HG3 LYS A 54 5.198 -9.639 8.855 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.402 -10.589 9.959 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.317 -9.271 9.568 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.323 -11.286 7.520 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.814 -11.463 8.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.189 -10.443 6.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.304 -9.121 7.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.550 -9.429 6.380 1.00 0.00 H new ATOM 904 N SER A 55 6.325 -5.354 10.288 1.00 0.00 N ATOM 905 CA SER A 55 6.618 -4.243 11.186 1.00 0.00 C ATOM 906 C SER A 55 6.709 -2.930 10.414 1.00 0.00 C ATOM 907 O SER A 55 6.281 -1.883 10.900 1.00 0.00 O ATOM 908 CB SER A 55 7.926 -4.497 11.939 1.00 0.00 C ATOM 909 OG SER A 55 7.765 -5.509 12.916 1.00 0.00 O ATOM 0 H SER A 55 7.060 -6.060 10.237 1.00 0.00 H new ATOM 0 HA SER A 55 5.803 -4.166 11.906 1.00 0.00 H new ATOM 0 HB2 SER A 55 8.704 -4.789 11.234 1.00 0.00 H new ATOM 0 HB3 SER A 55 8.259 -3.576 12.417 1.00 0.00 H new ATOM 0 HG SER A 55 8.615 -5.653 13.381 1.00 0.00 H new ATOM 915 N LYS A 56 7.265 -2.997 9.209 1.00 0.00 N ATOM 916 CA LYS A 56 7.409 -1.813 8.370 1.00 0.00 C ATOM 917 C LYS A 56 6.064 -1.387 7.793 1.00 0.00 C ATOM 918 O LYS A 56 5.378 -2.174 7.144 1.00 0.00 O ATOM 919 CB LYS A 56 8.402 -2.084 7.237 1.00 0.00 C ATOM 920 CG LYS A 56 9.346 -0.924 6.967 1.00 0.00 C ATOM 921 CD LYS A 56 10.682 -1.119 7.667 1.00 0.00 C ATOM 922 CE LYS A 56 10.711 -0.420 9.016 1.00 0.00 C ATOM 923 NZ LYS A 56 10.158 -1.279 10.099 1.00 0.00 N ATOM 0 H LYS A 56 7.623 -3.857 8.792 1.00 0.00 H new ATOM 0 HA LYS A 56 7.789 -1.002 8.991 1.00 0.00 H new ATOM 0 HB2 LYS A 56 8.988 -2.969 7.483 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.848 -2.311 6.326 1.00 0.00 H new ATOM 0 HG2 LYS A 56 9.507 -0.827 5.893 1.00 0.00 H new ATOM 0 HG3 LYS A 56 8.889 0.005 7.306 1.00 0.00 H new ATOM 0 HD2 LYS A 56 10.870 -2.184 7.804 1.00 0.00 H new ATOM 0 HD3 LYS A 56 11.484 -0.732 7.038 1.00 0.00 H new ATOM 0 HE2 LYS A 56 11.737 -0.144 9.260 1.00 0.00 H new ATOM 0 HE3 LYS A 56 10.137 0.505 8.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 9.415 -0.760 10.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 9.755 -2.143 9.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 10.918 -1.535 10.762 1.00 0.00 H new ATOM 937 N LYS A 57 5.693 -0.132 8.035 1.00 0.00 N ATOM 938 CA LYS A 57 4.428 0.401 7.539 1.00 0.00 C ATOM 939 C LYS A 57 4.665 1.593 6.617 1.00 0.00 C ATOM 940 O LYS A 57 5.530 2.429 6.878 1.00 0.00 O ATOM 941 CB LYS A 57 3.531 0.813 8.708 1.00 0.00 C ATOM 942 CG LYS A 57 2.583 -0.284 9.165 1.00 0.00 C ATOM 943 CD LYS A 57 1.622 0.220 10.228 1.00 0.00 C ATOM 944 CE LYS A 57 0.558 -0.815 10.554 1.00 0.00 C ATOM 945 NZ LYS A 57 -0.580 -0.225 11.312 1.00 0.00 N ATOM 0 H LYS A 57 6.250 0.534 8.571 1.00 0.00 H new ATOM 0 HA LYS A 57 3.930 -0.383 6.968 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.158 1.113 9.548 1.00 0.00 H new ATOM 0 HB3 LYS A 57 2.948 1.687 8.417 1.00 0.00 H new ATOM 0 HG2 LYS A 57 2.019 -0.658 8.311 1.00 0.00 H new ATOM 0 HG3 LYS A 57 3.157 -1.122 9.560 1.00 0.00 H new ATOM 0 HD2 LYS A 57 2.177 0.470 11.132 1.00 0.00 H new ATOM 0 HD3 LYS A 57 1.145 1.137 9.883 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.187 -1.257 9.629 1.00 0.00 H new ATOM 0 HE3 LYS A 57 1.003 -1.621 11.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.283 -0.964 11.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.231 0.175 12.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.022 0.527 10.746 1.00 0.00 H new ATOM 959 N GLY A 58 3.888 1.664 5.540 1.00 0.00 N ATOM 960 CA GLY A 58 4.028 2.760 4.597 1.00 0.00 C ATOM 961 C GLY A 58 2.842 2.875 3.662 1.00 0.00 C ATOM 962 O GLY A 58 1.867 2.134 3.787 1.00 0.00 O ATOM 0 H GLY A 58 3.165 0.984 5.304 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.146 3.694 5.146 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.936 2.617 4.011 1.00 0.00 H new ATOM 966 N ILE A 59 2.925 3.809 2.719 1.00 0.00 N ATOM 967 CA ILE A 59 1.852 4.022 1.754 1.00 0.00 C ATOM 968 C ILE A 59 2.372 3.908 0.324 1.00 0.00 C ATOM 969 O ILE A 59 3.556 4.116 0.066 1.00 0.00 O ATOM 970 CB ILE A 59 1.191 5.403 1.942 1.00 0.00 C ATOM 971 CG1 ILE A 59 2.251 6.472 2.216 1.00 0.00 C ATOM 972 CG2 ILE A 59 0.177 5.350 3.075 1.00 0.00 C ATOM 973 CD1 ILE A 59 1.673 7.845 2.489 1.00 0.00 C ATOM 0 H ILE A 59 3.725 4.431 2.603 1.00 0.00 H new ATOM 0 HA ILE A 59 1.107 3.246 1.931 1.00 0.00 H new ATOM 0 HB ILE A 59 0.669 5.668 1.022 1.00 0.00 H new ATOM 0 HG12 ILE A 59 2.853 6.164 3.071 1.00 0.00 H new ATOM 0 HG13 ILE A 59 2.922 6.534 1.360 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -0.283 6.331 3.198 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.593 4.615 2.840 1.00 0.00 H new ATOM 0 HG23 ILE A 59 0.679 5.066 4.000 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.483 8.550 2.674 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.095 8.175 1.626 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.024 7.799 3.364 1.00 0.00 H new ATOM 985 N PHE A 60 1.477 3.573 -0.601 1.00 0.00 N ATOM 986 CA PHE A 60 1.850 3.430 -2.004 1.00 0.00 C ATOM 987 C PHE A 60 0.696 3.833 -2.922 1.00 0.00 C ATOM 988 O PHE A 60 -0.467 3.806 -2.520 1.00 0.00 O ATOM 989 CB PHE A 60 2.273 1.990 -2.296 1.00 0.00 C ATOM 990 CG PHE A 60 1.288 0.965 -1.814 1.00 0.00 C ATOM 991 CD1 PHE A 60 0.037 0.858 -2.400 1.00 0.00 C ATOM 992 CD2 PHE A 60 1.612 0.107 -0.775 1.00 0.00 C ATOM 993 CE1 PHE A 60 -0.872 -0.084 -1.960 1.00 0.00 C ATOM 994 CE2 PHE A 60 0.708 -0.837 -0.329 1.00 0.00 C ATOM 995 CZ PHE A 60 -0.537 -0.934 -0.923 1.00 0.00 C ATOM 0 H PHE A 60 0.492 3.396 -0.405 1.00 0.00 H new ATOM 0 HA PHE A 60 2.691 4.095 -2.199 1.00 0.00 H new ATOM 0 HB2 PHE A 60 2.411 1.872 -3.371 1.00 0.00 H new ATOM 0 HB3 PHE A 60 3.239 1.802 -1.828 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -0.231 1.519 -3.211 1.00 0.00 H new ATOM 0 HD2 PHE A 60 2.583 0.177 -0.308 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -1.844 -0.156 -2.426 1.00 0.00 H new ATOM 0 HE2 PHE A 60 0.973 -1.499 0.483 1.00 0.00 H new ATOM 0 HZ PHE A 60 -1.246 -1.672 -0.577 1.00 0.00 H new ATOM 1005 N PRO A 61 1.010 4.213 -4.174 1.00 0.00 N ATOM 1006 CA PRO A 61 -0.003 4.625 -5.153 1.00 0.00 C ATOM 1007 C PRO A 61 -0.820 3.448 -5.680 1.00 0.00 C ATOM 1008 O PRO A 61 -0.288 2.361 -5.904 1.00 0.00 O ATOM 1009 CB PRO A 61 0.829 5.242 -6.277 1.00 0.00 C ATOM 1010 CG PRO A 61 2.145 4.549 -6.192 1.00 0.00 C ATOM 1011 CD PRO A 61 2.375 4.275 -4.731 1.00 0.00 C ATOM 0 HA PRO A 61 -0.736 5.305 -4.719 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.361 5.086 -7.249 1.00 0.00 H new ATOM 0 HB3 PRO A 61 0.938 6.318 -6.145 1.00 0.00 H new ATOM 0 HG2 PRO A 61 2.136 3.623 -6.766 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.941 5.171 -6.603 1.00 0.00 H new ATOM 0 HD2 PRO A 61 2.914 3.340 -4.578 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.964 5.063 -4.263 1.00 0.00 H new ATOM 1019 N ALA A 62 -2.115 3.676 -5.873 1.00 0.00 N ATOM 1020 CA ALA A 62 -3.011 2.641 -6.373 1.00 0.00 C ATOM 1021 C ALA A 62 -2.745 2.319 -7.844 1.00 0.00 C ATOM 1022 O ALA A 62 -3.280 1.349 -8.378 1.00 0.00 O ATOM 1023 CB ALA A 62 -4.459 3.066 -6.181 1.00 0.00 C ATOM 0 H ALA A 62 -2.568 4.571 -5.690 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.821 1.734 -5.799 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -5.120 2.286 -6.558 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.654 3.226 -5.121 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.642 3.992 -6.727 1.00 0.00 H new ATOM 1029 N SER A 63 -1.924 3.138 -8.496 1.00 0.00 N ATOM 1030 CA SER A 63 -1.601 2.933 -9.904 1.00 0.00 C ATOM 1031 C SER A 63 -0.413 1.986 -10.077 1.00 0.00 C ATOM 1032 O SER A 63 0.131 1.858 -11.175 1.00 0.00 O ATOM 1033 CB SER A 63 -1.295 4.273 -10.576 1.00 0.00 C ATOM 1034 OG SER A 63 -2.491 4.956 -10.916 1.00 0.00 O ATOM 0 H SER A 63 -1.471 3.948 -8.072 1.00 0.00 H new ATOM 0 HA SER A 63 -2.470 2.477 -10.378 1.00 0.00 H new ATOM 0 HB2 SER A 63 -0.697 4.891 -9.907 1.00 0.00 H new ATOM 0 HB3 SER A 63 -0.699 4.106 -11.474 1.00 0.00 H new ATOM 0 HG SER A 63 -2.270 5.810 -11.342 1.00 0.00 H new ATOM 1040 N TYR A 64 -0.012 1.323 -8.996 1.00 0.00 N ATOM 1041 CA TYR A 64 1.109 0.393 -9.042 1.00 0.00 C ATOM 1042 C TYR A 64 0.867 -0.788 -8.109 1.00 0.00 C ATOM 1043 O TYR A 64 1.799 -1.332 -7.517 1.00 0.00 O ATOM 1044 CB TYR A 64 2.403 1.114 -8.679 1.00 0.00 C ATOM 1045 CG TYR A 64 2.857 2.067 -9.758 1.00 0.00 C ATOM 1046 CD1 TYR A 64 3.003 1.634 -11.070 1.00 0.00 C ATOM 1047 CD2 TYR A 64 3.126 3.399 -9.473 1.00 0.00 C ATOM 1048 CE1 TYR A 64 3.404 2.498 -12.067 1.00 0.00 C ATOM 1049 CE2 TYR A 64 3.527 4.273 -10.467 1.00 0.00 C ATOM 1050 CZ TYR A 64 3.665 3.818 -11.762 1.00 0.00 C ATOM 1051 OH TYR A 64 4.063 4.683 -12.754 1.00 0.00 O ATOM 0 H TYR A 64 -0.447 1.413 -8.078 1.00 0.00 H new ATOM 0 HA TYR A 64 1.201 0.006 -10.057 1.00 0.00 H new ATOM 0 HB2 TYR A 64 2.260 1.665 -7.749 1.00 0.00 H new ATOM 0 HB3 TYR A 64 3.186 0.378 -8.496 1.00 0.00 H new ATOM 0 HD1 TYR A 64 2.799 0.602 -11.313 1.00 0.00 H new ATOM 0 HD2 TYR A 64 3.021 3.758 -8.460 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.513 2.143 -13.081 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.731 5.307 -10.231 1.00 0.00 H new ATOM 0 HH TYR A 64 4.205 5.575 -12.373 1.00 0.00 H new ATOM 1061 N ILE A 65 -0.400 -1.180 -7.990 1.00 0.00 N ATOM 1062 CA ILE A 65 -0.786 -2.298 -7.138 1.00 0.00 C ATOM 1063 C ILE A 65 -1.679 -3.276 -7.896 1.00 0.00 C ATOM 1064 O ILE A 65 -2.275 -2.926 -8.915 1.00 0.00 O ATOM 1065 CB ILE A 65 -1.534 -1.815 -5.879 1.00 0.00 C ATOM 1066 CG1 ILE A 65 -0.781 -0.656 -5.222 1.00 0.00 C ATOM 1067 CG2 ILE A 65 -1.719 -2.963 -4.898 1.00 0.00 C ATOM 1068 CD1 ILE A 65 0.559 -1.055 -4.645 1.00 0.00 C ATOM 0 H ILE A 65 -1.179 -0.736 -8.476 1.00 0.00 H new ATOM 0 HA ILE A 65 0.133 -2.799 -6.836 1.00 0.00 H new ATOM 0 HB ILE A 65 -2.520 -1.457 -6.176 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -0.630 0.132 -5.959 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.399 -0.236 -4.428 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -2.249 -2.605 -4.015 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -2.297 -3.756 -5.371 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -0.744 -3.351 -4.604 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.036 -0.184 -4.196 1.00 0.00 H new ATOM 0 HD12 ILE A 65 0.414 -1.822 -3.884 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.195 -1.448 -5.439 1.00 0.00 H new ATOM 1080 N HIS A 66 -1.767 -4.503 -7.392 1.00 0.00 N ATOM 1081 CA HIS A 66 -2.589 -5.531 -8.021 1.00 0.00 C ATOM 1082 C HIS A 66 -3.276 -6.395 -6.969 1.00 0.00 C ATOM 1083 O HIS A 66 -2.621 -7.144 -6.245 1.00 0.00 O ATOM 1084 CB HIS A 66 -1.734 -6.407 -8.938 1.00 0.00 C ATOM 1085 CG HIS A 66 -2.529 -7.141 -9.973 1.00 0.00 C ATOM 1086 ND1 HIS A 66 -2.418 -6.889 -11.325 1.00 0.00 N ATOM 1087 CD2 HIS A 66 -3.452 -8.123 -9.851 1.00 0.00 C ATOM 1088 CE1 HIS A 66 -3.239 -7.684 -11.988 1.00 0.00 C ATOM 1089 NE2 HIS A 66 -3.877 -8.443 -11.117 1.00 0.00 N ATOM 0 H HIS A 66 -1.279 -4.810 -6.550 1.00 0.00 H new ATOM 0 HA HIS A 66 -3.356 -5.035 -8.616 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -0.992 -5.783 -9.436 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -1.187 -7.129 -8.332 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -3.791 -8.572 -8.929 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -3.366 -7.709 -13.060 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -4.573 -9.152 -11.347 1.00 0.00 H new ATOM 1098 N LEU A 67 -4.597 -6.286 -6.890 1.00 0.00 N ATOM 1099 CA LEU A 67 -5.371 -7.057 -5.924 1.00 0.00 C ATOM 1100 C LEU A 67 -5.357 -8.542 -6.275 1.00 0.00 C ATOM 1101 O LEU A 67 -5.739 -8.934 -7.378 1.00 0.00 O ATOM 1102 CB LEU A 67 -6.812 -6.548 -5.871 1.00 0.00 C ATOM 1103 CG LEU A 67 -6.997 -5.199 -5.176 1.00 0.00 C ATOM 1104 CD1 LEU A 67 -6.614 -5.297 -3.708 1.00 0.00 C ATOM 1105 CD2 LEU A 67 -6.173 -4.127 -5.872 1.00 0.00 C ATOM 0 H LEU A 67 -5.155 -5.671 -7.483 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.911 -6.930 -4.944 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -7.191 -6.469 -6.890 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -7.425 -7.290 -5.359 1.00 0.00 H new ATOM 0 HG LEU A 67 -8.049 -4.921 -5.237 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -6.752 -4.327 -3.230 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -7.245 -6.037 -3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -5.570 -5.597 -3.624 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -6.315 -3.172 -5.365 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -5.118 -4.401 -5.840 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -6.494 -4.038 -6.910 1.00 0.00 H new ATOM 1117 N LYS A 68 -4.912 -9.364 -5.329 1.00 0.00 N ATOM 1118 CA LYS A 68 -4.849 -10.807 -5.536 1.00 0.00 C ATOM 1119 C LYS A 68 -6.032 -11.502 -4.870 1.00 0.00 C ATOM 1120 O LYS A 68 -6.950 -10.850 -4.374 1.00 0.00 O ATOM 1121 CB LYS A 68 -3.534 -11.363 -4.985 1.00 0.00 C ATOM 1122 CG LYS A 68 -2.501 -11.660 -6.060 1.00 0.00 C ATOM 1123 CD LYS A 68 -1.924 -13.060 -5.916 1.00 0.00 C ATOM 1124 CE LYS A 68 -0.405 -13.049 -5.975 1.00 0.00 C ATOM 1125 NZ LYS A 68 0.098 -13.224 -7.365 1.00 0.00 N ATOM 0 H LYS A 68 -4.590 -9.055 -4.412 1.00 0.00 H new ATOM 0 HA LYS A 68 -4.895 -11.001 -6.608 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -3.115 -10.647 -4.278 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.741 -12.277 -4.429 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -2.959 -11.555 -7.043 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -1.696 -10.927 -6.003 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -2.249 -13.492 -4.969 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -2.315 -13.698 -6.708 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -0.033 -12.108 -5.570 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.011 -13.846 -5.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 1.138 -13.211 -7.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.236 -14.134 -7.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -0.256 -12.450 -7.962 1.00 0.00 H new