USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=13 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= -1.36 K(o=-1.4,f=-3.7!) USER MOD Set 1.2: A 49 TYR OH : rot 180:sc= 0 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= -1.87! K(o=-1.9!,f=-0.65) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0.455 USER MOD Single : A 31 GLN : amide:sc= -0.095 X(o=-0.095,f=-0.38) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 62:sc= 0.666 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 50:sc= -0.599 USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.898 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.463 K(o=-0.46,f=0.048) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N TYR A 13 -5.159 -8.969 0.846 1.00 0.00 N ATOM 225 CA TYR A 13 -3.938 -8.307 0.396 1.00 0.00 C ATOM 226 C TYR A 13 -3.744 -8.484 -1.107 1.00 0.00 C ATOM 227 O TYR A 13 -4.559 -9.118 -1.779 1.00 0.00 O ATOM 228 CB TYR A 13 -2.724 -8.858 1.147 1.00 0.00 C ATOM 229 CG TYR A 13 -2.729 -10.363 1.290 1.00 0.00 C ATOM 230 CD1 TYR A 13 -2.369 -11.183 0.228 1.00 0.00 C ATOM 231 CD2 TYR A 13 -3.093 -10.965 2.489 1.00 0.00 C ATOM 232 CE1 TYR A 13 -2.371 -12.559 0.355 1.00 0.00 C ATOM 233 CE2 TYR A 13 -3.098 -12.340 2.623 1.00 0.00 C ATOM 234 CZ TYR A 13 -2.737 -13.132 1.555 1.00 0.00 C ATOM 235 OH TYR A 13 -2.740 -14.503 1.684 1.00 0.00 O ATOM 0 HA TYR A 13 -4.034 -7.242 0.609 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.817 -8.555 0.625 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.687 -8.408 2.139 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.083 -10.737 -0.713 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.376 -10.348 3.329 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.088 -13.182 -0.480 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.384 -12.792 3.561 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.021 -14.746 2.591 1.00 0.00 H new ATOM 245 N GLY A 14 -2.661 -7.917 -1.629 1.00 0.00 N ATOM 246 CA GLY A 14 -2.383 -8.023 -3.049 1.00 0.00 C ATOM 247 C GLY A 14 -0.901 -7.946 -3.360 1.00 0.00 C ATOM 248 O GLY A 14 -0.063 -8.277 -2.522 1.00 0.00 O ATOM 0 H GLY A 14 -1.972 -7.387 -1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.781 -8.966 -3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.904 -7.225 -3.578 1.00 0.00 H new ATOM 252 N VAL A 15 -0.580 -7.505 -4.572 1.00 0.00 N ATOM 253 CA VAL A 15 0.809 -7.383 -5.000 1.00 0.00 C ATOM 254 C VAL A 15 1.125 -5.955 -5.430 1.00 0.00 C ATOM 255 O VAL A 15 0.234 -5.205 -5.831 1.00 0.00 O ATOM 256 CB VAL A 15 1.126 -8.340 -6.166 1.00 0.00 C ATOM 257 CG1 VAL A 15 2.605 -8.286 -6.519 1.00 0.00 C ATOM 258 CG2 VAL A 15 0.704 -9.760 -5.822 1.00 0.00 C ATOM 0 H VAL A 15 -1.264 -7.226 -5.276 1.00 0.00 H new ATOM 0 HA VAL A 15 1.429 -7.650 -4.144 1.00 0.00 H new ATOM 0 HB VAL A 15 0.558 -8.018 -7.038 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.807 -8.969 -7.344 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.872 -7.271 -6.814 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.197 -8.579 -5.652 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.936 -10.421 -6.657 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.241 -10.094 -4.935 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.368 -9.784 -5.627 1.00 0.00 H new ATOM 268 N ALA A 16 2.398 -5.583 -5.340 1.00 0.00 N ATOM 269 CA ALA A 16 2.829 -4.243 -5.718 1.00 0.00 C ATOM 270 C ALA A 16 4.018 -4.294 -6.668 1.00 0.00 C ATOM 271 O ALA A 16 5.143 -4.571 -6.251 1.00 0.00 O ATOM 272 CB ALA A 16 3.182 -3.437 -4.477 1.00 0.00 C ATOM 0 H ALA A 16 3.148 -6.190 -5.009 1.00 0.00 H new ATOM 0 HA ALA A 16 2.004 -3.756 -6.237 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.503 -2.438 -4.771 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.307 -3.362 -3.831 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.989 -3.933 -3.938 1.00 0.00 H new ATOM 278 N PHE A 17 3.770 -4.018 -7.946 1.00 0.00 N ATOM 279 CA PHE A 17 4.837 -4.031 -8.941 1.00 0.00 C ATOM 280 C PHE A 17 5.403 -2.631 -9.140 1.00 0.00 C ATOM 281 O PHE A 17 4.905 -1.859 -9.959 1.00 0.00 O ATOM 282 CB PHE A 17 4.329 -4.578 -10.278 1.00 0.00 C ATOM 283 CG PHE A 17 2.948 -4.110 -10.643 1.00 0.00 C ATOM 284 CD1 PHE A 17 2.766 -2.946 -11.375 1.00 0.00 C ATOM 285 CD2 PHE A 17 1.832 -4.833 -10.253 1.00 0.00 C ATOM 286 CE1 PHE A 17 1.498 -2.513 -11.711 1.00 0.00 C ATOM 287 CE2 PHE A 17 0.561 -4.404 -10.586 1.00 0.00 C ATOM 288 CZ PHE A 17 0.393 -3.243 -11.316 1.00 0.00 C ATOM 0 H PHE A 17 2.848 -3.785 -8.314 1.00 0.00 H new ATOM 0 HA PHE A 17 5.628 -4.684 -8.573 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.022 -4.284 -11.066 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.334 -5.667 -10.239 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.626 -2.371 -11.686 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.957 -5.742 -9.683 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.370 -1.605 -12.282 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.301 -4.976 -10.276 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.600 -2.907 -11.577 1.00 0.00 H new ATOM 298 N TYR A 18 6.451 -2.310 -8.390 1.00 0.00 N ATOM 299 CA TYR A 18 7.088 -1.005 -8.493 1.00 0.00 C ATOM 300 C TYR A 18 8.493 -1.030 -7.901 1.00 0.00 C ATOM 301 O TYR A 18 8.848 -1.943 -7.157 1.00 0.00 O ATOM 302 CB TYR A 18 6.240 0.057 -7.790 1.00 0.00 C ATOM 303 CG TYR A 18 6.543 1.463 -8.254 1.00 0.00 C ATOM 304 CD1 TYR A 18 5.929 1.991 -9.383 1.00 0.00 C ATOM 305 CD2 TYR A 18 7.454 2.257 -7.572 1.00 0.00 C ATOM 306 CE1 TYR A 18 6.216 3.273 -9.815 1.00 0.00 C ATOM 307 CE2 TYR A 18 7.745 3.538 -7.996 1.00 0.00 C ATOM 308 CZ TYR A 18 7.124 4.042 -9.116 1.00 0.00 C ATOM 309 OH TYR A 18 7.411 5.317 -9.544 1.00 0.00 O ATOM 0 H TYR A 18 6.876 -2.935 -7.705 1.00 0.00 H new ATOM 0 HA TYR A 18 7.169 -0.753 -9.550 1.00 0.00 H new ATOM 0 HB2 TYR A 18 5.185 -0.156 -7.963 1.00 0.00 H new ATOM 0 HB3 TYR A 18 6.406 -0.008 -6.715 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.217 1.392 -9.931 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.944 1.865 -6.693 1.00 0.00 H new ATOM 0 HE1 TYR A 18 5.732 3.670 -10.695 1.00 0.00 H new ATOM 0 HE2 TYR A 18 8.456 4.142 -7.452 1.00 0.00 H new ATOM 0 HH TYR A 18 8.068 5.724 -8.942 1.00 0.00 H new ATOM 319 N ASN A 19 9.282 -0.011 -8.226 1.00 0.00 N ATOM 320 CA ASN A 19 10.646 0.096 -7.718 1.00 0.00 C ATOM 321 C ASN A 19 10.761 1.275 -6.757 1.00 0.00 C ATOM 322 O ASN A 19 11.582 2.172 -6.948 1.00 0.00 O ATOM 323 CB ASN A 19 11.634 0.260 -8.875 1.00 0.00 C ATOM 324 CG ASN A 19 11.969 -1.060 -9.543 1.00 0.00 C ATOM 325 OD1 ASN A 19 12.853 -1.788 -9.093 1.00 0.00 O ATOM 326 ND2 ASN A 19 11.263 -1.372 -10.623 1.00 0.00 N ATOM 0 H ASN A 19 9.000 0.754 -8.840 1.00 0.00 H new ATOM 0 HA ASN A 19 10.889 -0.820 -7.180 1.00 0.00 H new ATOM 0 HB2 ASN A 19 11.213 0.941 -9.614 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.550 0.719 -8.504 1.00 0.00 H new ATOM 0 HD21 ASN A 19 11.444 -2.247 -11.116 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.539 -0.737 -10.960 1.00 0.00 H new ATOM 333 N TYR A 20 9.919 1.270 -5.728 1.00 0.00 N ATOM 334 CA TYR A 20 9.908 2.342 -4.737 1.00 0.00 C ATOM 335 C TYR A 20 10.996 2.137 -3.690 1.00 0.00 C ATOM 336 O TYR A 20 11.325 1.006 -3.330 1.00 0.00 O ATOM 337 CB TYR A 20 8.538 2.415 -4.057 1.00 0.00 C ATOM 338 CG TYR A 20 8.200 3.784 -3.514 1.00 0.00 C ATOM 339 CD1 TYR A 20 8.862 4.294 -2.403 1.00 0.00 C ATOM 340 CD2 TYR A 20 7.219 4.566 -4.108 1.00 0.00 C ATOM 341 CE1 TYR A 20 8.554 5.544 -1.900 1.00 0.00 C ATOM 342 CE2 TYR A 20 6.905 5.819 -3.612 1.00 0.00 C ATOM 343 CZ TYR A 20 7.576 6.301 -2.508 1.00 0.00 C ATOM 344 OH TYR A 20 7.267 7.546 -2.011 1.00 0.00 O ATOM 0 H TYR A 20 9.234 0.534 -5.558 1.00 0.00 H new ATOM 0 HA TYR A 20 10.106 3.281 -5.254 1.00 0.00 H new ATOM 0 HB2 TYR A 20 7.771 2.119 -4.773 1.00 0.00 H new ATOM 0 HB3 TYR A 20 8.509 1.693 -3.241 1.00 0.00 H new ATOM 0 HD1 TYR A 20 9.630 3.704 -1.925 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.692 4.190 -4.972 1.00 0.00 H new ATOM 0 HE1 TYR A 20 9.077 5.925 -1.035 1.00 0.00 H new ATOM 0 HE2 TYR A 20 6.140 6.415 -4.086 1.00 0.00 H new ATOM 0 HH TYR A 20 6.558 7.948 -2.554 1.00 0.00 H new ATOM 354 N ASP A 21 11.545 3.243 -3.200 1.00 0.00 N ATOM 355 CA ASP A 21 12.593 3.197 -2.188 1.00 0.00 C ATOM 356 C ASP A 21 12.287 4.173 -1.057 1.00 0.00 C ATOM 357 O ASP A 21 12.553 5.370 -1.165 1.00 0.00 O ATOM 358 CB ASP A 21 13.950 3.527 -2.810 1.00 0.00 C ATOM 359 CG ASP A 21 15.096 3.329 -1.837 1.00 0.00 C ATOM 360 OD1 ASP A 21 15.531 2.172 -1.661 1.00 0.00 O ATOM 361 OD2 ASP A 21 15.556 4.330 -1.250 1.00 0.00 O ATOM 0 H ASP A 21 11.280 4.185 -3.489 1.00 0.00 H new ATOM 0 HA ASP A 21 12.629 2.187 -1.779 1.00 0.00 H new ATOM 0 HB2 ASP A 21 14.108 2.898 -3.686 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.946 4.560 -3.157 1.00 0.00 H new ATOM 366 N ALA A 22 11.721 3.654 0.027 1.00 0.00 N ATOM 367 CA ALA A 22 11.370 4.476 1.179 1.00 0.00 C ATOM 368 C ALA A 22 12.577 5.250 1.699 1.00 0.00 C ATOM 369 O ALA A 22 13.593 4.662 2.069 1.00 0.00 O ATOM 370 CB ALA A 22 10.781 3.611 2.285 1.00 0.00 C ATOM 0 H ALA A 22 11.495 2.665 0.132 1.00 0.00 H new ATOM 0 HA ALA A 22 10.622 5.200 0.857 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.524 4.238 3.139 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.884 3.112 1.918 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.513 2.864 2.591 1.00 0.00 H new ATOM 376 N ARG A 23 12.454 6.573 1.728 1.00 0.00 N ATOM 377 CA ARG A 23 13.531 7.430 2.209 1.00 0.00 C ATOM 378 C ARG A 23 13.277 7.862 3.648 1.00 0.00 C ATOM 379 O ARG A 23 13.730 8.922 4.080 1.00 0.00 O ATOM 380 CB ARG A 23 13.670 8.661 1.311 1.00 0.00 C ATOM 381 CG ARG A 23 13.622 8.341 -0.176 1.00 0.00 C ATOM 382 CD ARG A 23 12.255 8.640 -0.768 1.00 0.00 C ATOM 383 NE ARG A 23 11.891 10.048 -0.625 1.00 0.00 N ATOM 384 CZ ARG A 23 10.932 10.641 -1.332 1.00 0.00 C ATOM 385 NH1 ARG A 23 10.238 9.953 -2.231 1.00 0.00 N ATOM 386 NH2 ARG A 23 10.665 11.926 -1.139 1.00 0.00 N ATOM 0 H ARG A 23 11.619 7.075 1.424 1.00 0.00 H new ATOM 0 HA ARG A 23 14.459 6.860 2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.872 9.365 1.548 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.613 9.160 1.536 1.00 0.00 H new ATOM 0 HG2 ARG A 23 14.381 8.923 -0.699 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.864 7.290 -0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.251 8.370 -1.824 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.504 8.020 -0.278 1.00 0.00 H new ATOM 0 HE ARG A 23 12.402 10.609 0.057 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.439 8.965 -2.383 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.504 10.413 -2.770 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.195 12.459 -0.449 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.930 12.381 -1.681 1.00 0.00 H new ATOM 400 N GLY A 24 12.548 7.030 4.389 1.00 0.00 N ATOM 401 CA GLY A 24 12.242 7.339 5.773 1.00 0.00 C ATOM 402 C GLY A 24 11.104 6.496 6.314 1.00 0.00 C ATOM 403 O GLY A 24 10.418 5.810 5.557 1.00 0.00 O ATOM 0 H GLY A 24 12.164 6.147 4.053 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.131 7.180 6.383 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.982 8.394 5.858 1.00 0.00 H new ATOM 407 N ALA A 25 10.902 6.547 7.627 1.00 0.00 N ATOM 408 CA ALA A 25 9.840 5.780 8.265 1.00 0.00 C ATOM 409 C ALA A 25 8.468 6.210 7.756 1.00 0.00 C ATOM 410 O ALA A 25 7.520 5.425 7.758 1.00 0.00 O ATOM 411 CB ALA A 25 9.916 5.931 9.776 1.00 0.00 C ATOM 0 H ALA A 25 11.460 7.111 8.268 1.00 0.00 H new ATOM 0 HA ALA A 25 9.980 4.730 8.008 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.117 5.353 10.240 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.880 5.566 10.130 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.805 6.982 10.043 1.00 0.00 H new ATOM 417 N ASP A 26 8.368 7.463 7.323 1.00 0.00 N ATOM 418 CA ASP A 26 7.109 7.998 6.813 1.00 0.00 C ATOM 419 C ASP A 26 6.614 7.191 5.617 1.00 0.00 C ATOM 420 O ASP A 26 5.410 7.081 5.386 1.00 0.00 O ATOM 421 CB ASP A 26 7.281 9.466 6.415 1.00 0.00 C ATOM 422 CG ASP A 26 5.962 10.213 6.376 1.00 0.00 C ATOM 423 OD1 ASP A 26 5.442 10.555 7.459 1.00 0.00 O ATOM 424 OD2 ASP A 26 5.450 10.455 5.264 1.00 0.00 O ATOM 0 H ASP A 26 9.142 8.127 7.315 1.00 0.00 H new ATOM 0 HA ASP A 26 6.366 7.925 7.607 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.952 9.955 7.122 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.755 9.521 5.435 1.00 0.00 H new ATOM 429 N GLU A 27 7.550 6.629 4.858 1.00 0.00 N ATOM 430 CA GLU A 27 7.206 5.833 3.684 1.00 0.00 C ATOM 431 C GLU A 27 7.767 4.418 3.800 1.00 0.00 C ATOM 432 O GLU A 27 8.561 4.124 4.693 1.00 0.00 O ATOM 433 CB GLU A 27 7.736 6.502 2.415 1.00 0.00 C ATOM 434 CG GLU A 27 6.728 7.423 1.747 1.00 0.00 C ATOM 435 CD GLU A 27 6.360 8.612 2.612 1.00 0.00 C ATOM 436 OE1 GLU A 27 7.266 9.174 3.265 1.00 0.00 O ATOM 437 OE2 GLU A 27 5.168 8.982 2.639 1.00 0.00 O ATOM 0 H GLU A 27 8.551 6.710 5.034 1.00 0.00 H new ATOM 0 HA GLU A 27 6.119 5.769 3.626 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.630 7.074 2.662 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.037 5.731 1.706 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.138 7.779 0.802 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.826 6.858 1.511 1.00 0.00 H new ATOM 444 N LEU A 28 7.345 3.547 2.888 1.00 0.00 N ATOM 445 CA LEU A 28 7.804 2.163 2.882 1.00 0.00 C ATOM 446 C LEU A 28 8.278 1.755 1.490 1.00 0.00 C ATOM 447 O LEU A 28 7.609 2.024 0.493 1.00 0.00 O ATOM 448 CB LEU A 28 6.684 1.231 3.348 1.00 0.00 C ATOM 449 CG LEU A 28 7.038 -0.256 3.366 1.00 0.00 C ATOM 450 CD1 LEU A 28 6.379 -0.948 4.548 1.00 0.00 C ATOM 451 CD2 LEU A 28 6.624 -0.916 2.059 1.00 0.00 C ATOM 0 H LEU A 28 6.686 3.776 2.144 1.00 0.00 H new ATOM 0 HA LEU A 28 8.645 2.080 3.571 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.381 1.528 4.352 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.820 1.374 2.699 1.00 0.00 H new ATOM 0 HG LEU A 28 8.118 -0.353 3.473 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.643 -2.006 4.544 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.724 -0.492 5.476 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.297 -0.844 4.473 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.883 -1.974 2.088 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.548 -0.809 1.922 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.144 -0.438 1.229 1.00 0.00 H new ATOM 463 N SER A 29 9.437 1.111 1.433 1.00 0.00 N ATOM 464 CA SER A 29 10.007 0.670 0.164 1.00 0.00 C ATOM 465 C SER A 29 9.157 -0.429 -0.466 1.00 0.00 C ATOM 466 O SER A 29 8.612 -1.284 0.230 1.00 0.00 O ATOM 467 CB SER A 29 11.437 0.168 0.371 1.00 0.00 C ATOM 468 OG SER A 29 12.283 1.209 0.829 1.00 0.00 O ATOM 0 H SER A 29 10.002 0.882 2.251 1.00 0.00 H new ATOM 0 HA SER A 29 10.022 1.524 -0.513 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.438 -0.649 1.092 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.824 -0.233 -0.566 1.00 0.00 H new ATOM 0 HG SER A 29 13.191 0.861 0.955 1.00 0.00 H new ATOM 474 N LEU A 30 9.050 -0.397 -1.790 1.00 0.00 N ATOM 475 CA LEU A 30 8.267 -1.390 -2.518 1.00 0.00 C ATOM 476 C LEU A 30 9.069 -1.968 -3.679 1.00 0.00 C ATOM 477 O LEU A 30 9.744 -1.237 -4.405 1.00 0.00 O ATOM 478 CB LEU A 30 6.968 -0.767 -3.036 1.00 0.00 C ATOM 479 CG LEU A 30 5.744 -0.987 -2.146 1.00 0.00 C ATOM 480 CD1 LEU A 30 4.524 -0.298 -2.739 1.00 0.00 C ATOM 481 CD2 LEU A 30 5.479 -2.474 -1.956 1.00 0.00 C ATOM 0 H LEU A 30 9.495 0.305 -2.381 1.00 0.00 H new ATOM 0 HA LEU A 30 8.022 -2.200 -1.831 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.121 0.305 -3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.757 -1.174 -4.025 1.00 0.00 H new ATOM 0 HG LEU A 30 5.947 -0.548 -1.169 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.662 -0.465 -2.093 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.714 0.772 -2.821 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.320 -0.707 -3.729 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.604 -2.609 -1.320 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.298 -2.938 -2.926 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.345 -2.941 -1.486 1.00 0.00 H new ATOM 493 N GLN A 31 8.989 -3.283 -3.850 1.00 0.00 N ATOM 494 CA GLN A 31 9.706 -3.960 -4.923 1.00 0.00 C ATOM 495 C GLN A 31 8.748 -4.778 -5.784 1.00 0.00 C ATOM 496 O GLN A 31 7.685 -5.195 -5.322 1.00 0.00 O ATOM 497 CB GLN A 31 10.791 -4.871 -4.345 1.00 0.00 C ATOM 498 CG GLN A 31 11.732 -4.161 -3.383 1.00 0.00 C ATOM 499 CD GLN A 31 13.180 -4.224 -3.827 1.00 0.00 C ATOM 500 OE1 GLN A 31 13.481 -4.125 -5.017 1.00 0.00 O ATOM 501 NE2 GLN A 31 14.085 -4.390 -2.871 1.00 0.00 N ATOM 0 H GLN A 31 8.434 -3.901 -3.258 1.00 0.00 H new ATOM 0 HA GLN A 31 10.174 -3.200 -5.549 1.00 0.00 H new ATOM 0 HB2 GLN A 31 10.316 -5.705 -3.827 1.00 0.00 H new ATOM 0 HB3 GLN A 31 11.373 -5.294 -5.164 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.430 -3.118 -3.290 1.00 0.00 H new ATOM 0 HG3 GLN A 31 11.640 -4.609 -2.394 1.00 0.00 H new ATOM 0 HE21 GLN A 31 13.790 -4.467 -1.898 1.00 0.00 H new ATOM 0 HE22 GLN A 31 15.075 -4.440 -3.110 1.00 0.00 H new ATOM 510 N ILE A 32 9.130 -5.001 -7.037 1.00 0.00 N ATOM 511 CA ILE A 32 8.304 -5.770 -7.960 1.00 0.00 C ATOM 512 C ILE A 32 8.284 -7.245 -7.579 1.00 0.00 C ATOM 513 O ILE A 32 9.332 -7.867 -7.406 1.00 0.00 O ATOM 514 CB ILE A 32 8.801 -5.627 -9.411 1.00 0.00 C ATOM 515 CG1 ILE A 32 8.955 -4.149 -9.775 1.00 0.00 C ATOM 516 CG2 ILE A 32 7.845 -6.318 -10.373 1.00 0.00 C ATOM 517 CD1 ILE A 32 9.573 -3.921 -11.136 1.00 0.00 C ATOM 0 H ILE A 32 10.005 -4.661 -7.436 1.00 0.00 H new ATOM 0 HA ILE A 32 7.293 -5.369 -7.892 1.00 0.00 H new ATOM 0 HB ILE A 32 9.776 -6.108 -9.494 1.00 0.00 H new ATOM 0 HG12 ILE A 32 7.975 -3.672 -9.746 1.00 0.00 H new ATOM 0 HG13 ILE A 32 9.570 -3.660 -9.020 1.00 0.00 H new ATOM 0 HG21 ILE A 32 8.212 -6.207 -11.393 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.781 -7.377 -10.124 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.857 -5.866 -10.292 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.651 -2.850 -11.326 1.00 0.00 H new ATOM 0 HD12 ILE A 32 10.567 -4.368 -11.164 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.947 -4.380 -11.901 1.00 0.00 H new ATOM 529 N GLY A 33 7.083 -7.798 -7.442 1.00 0.00 N ATOM 530 CA GLY A 33 6.946 -9.195 -7.076 1.00 0.00 C ATOM 531 C GLY A 33 6.637 -9.384 -5.601 1.00 0.00 C ATOM 532 O GLY A 33 6.320 -10.492 -5.166 1.00 0.00 O ATOM 0 H GLY A 33 6.202 -7.303 -7.578 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.152 -9.647 -7.671 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.867 -9.723 -7.321 1.00 0.00 H new ATOM 536 N ASP A 34 6.732 -8.303 -4.831 1.00 0.00 N ATOM 537 CA ASP A 34 6.461 -8.357 -3.400 1.00 0.00 C ATOM 538 C ASP A 34 4.971 -8.193 -3.117 1.00 0.00 C ATOM 539 O ASP A 34 4.272 -7.465 -3.822 1.00 0.00 O ATOM 540 CB ASP A 34 7.248 -7.266 -2.672 1.00 0.00 C ATOM 541 CG ASP A 34 8.717 -7.612 -2.528 1.00 0.00 C ATOM 542 OD1 ASP A 34 9.334 -8.012 -3.537 1.00 0.00 O ATOM 543 OD2 ASP A 34 9.251 -7.483 -1.406 1.00 0.00 O ATOM 0 H ASP A 34 6.995 -7.380 -5.176 1.00 0.00 H new ATOM 0 HA ASP A 34 6.776 -9.335 -3.035 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.150 -6.327 -3.216 1.00 0.00 H new ATOM 0 HB3 ASP A 34 6.816 -7.108 -1.684 1.00 0.00 H new ATOM 548 N THR A 35 4.496 -8.868 -2.078 1.00 0.00 N ATOM 549 CA THR A 35 3.090 -8.794 -1.695 1.00 0.00 C ATOM 550 C THR A 35 2.872 -7.689 -0.666 1.00 0.00 C ATOM 551 O THR A 35 3.761 -7.389 0.131 1.00 0.00 O ATOM 552 CB THR A 35 2.620 -10.136 -1.131 1.00 0.00 C ATOM 553 OG1 THR A 35 3.103 -11.207 -1.921 1.00 0.00 O ATOM 554 CG2 THR A 35 1.113 -10.259 -1.061 1.00 0.00 C ATOM 0 H THR A 35 5.063 -9.473 -1.485 1.00 0.00 H new ATOM 0 HA THR A 35 2.505 -8.562 -2.585 1.00 0.00 H new ATOM 0 HB THR A 35 3.020 -10.182 -0.118 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.794 -12.057 -1.544 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.846 -11.234 -0.652 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.713 -9.474 -0.419 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.693 -10.158 -2.062 1.00 0.00 H new ATOM 562 N VAL A 36 1.689 -7.086 -0.689 1.00 0.00 N ATOM 563 CA VAL A 36 1.366 -6.012 0.244 1.00 0.00 C ATOM 564 C VAL A 36 -0.067 -6.123 0.751 1.00 0.00 C ATOM 565 O VAL A 36 -0.991 -6.385 -0.018 1.00 0.00 O ATOM 566 CB VAL A 36 1.557 -4.627 -0.405 1.00 0.00 C ATOM 567 CG1 VAL A 36 3.029 -4.254 -0.449 1.00 0.00 C ATOM 568 CG2 VAL A 36 0.950 -4.600 -1.800 1.00 0.00 C ATOM 0 H VAL A 36 0.940 -7.321 -1.340 1.00 0.00 H new ATOM 0 HA VAL A 36 2.053 -6.115 1.084 1.00 0.00 H new ATOM 0 HB VAL A 36 1.038 -3.888 0.205 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.142 -3.273 -0.911 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.428 -4.226 0.565 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.575 -4.995 -1.033 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.095 -3.614 -2.241 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.436 -5.351 -2.423 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.117 -4.816 -1.737 1.00 0.00 H new ATOM 578 N HIS A 37 -0.243 -5.911 2.051 1.00 0.00 N ATOM 579 CA HIS A 37 -1.561 -5.971 2.666 1.00 0.00 C ATOM 580 C HIS A 37 -2.113 -4.564 2.868 1.00 0.00 C ATOM 581 O HIS A 37 -1.569 -3.780 3.646 1.00 0.00 O ATOM 582 CB HIS A 37 -1.493 -6.710 4.005 1.00 0.00 C ATOM 583 CG HIS A 37 -2.807 -6.777 4.723 1.00 0.00 C ATOM 584 ND1 HIS A 37 -3.405 -5.676 5.301 1.00 0.00 N ATOM 585 CD2 HIS A 37 -3.638 -7.820 4.955 1.00 0.00 C ATOM 586 CE1 HIS A 37 -4.547 -6.041 5.859 1.00 0.00 C ATOM 587 NE2 HIS A 37 -4.711 -7.336 5.661 1.00 0.00 N ATOM 0 H HIS A 37 0.514 -5.696 2.700 1.00 0.00 H new ATOM 0 HA HIS A 37 -2.229 -6.518 2.001 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -1.131 -7.724 3.833 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -0.763 -6.216 4.646 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -3.485 -8.843 4.643 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.229 -5.391 6.387 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -5.507 -7.888 5.981 1.00 0.00 H new ATOM 596 N ILE A 38 -3.188 -4.247 2.152 1.00 0.00 N ATOM 597 CA ILE A 38 -3.803 -2.927 2.244 1.00 0.00 C ATOM 598 C ILE A 38 -4.664 -2.799 3.496 1.00 0.00 C ATOM 599 O ILE A 38 -5.617 -3.554 3.688 1.00 0.00 O ATOM 600 CB ILE A 38 -4.674 -2.602 1.006 1.00 0.00 C ATOM 601 CG1 ILE A 38 -4.188 -3.362 -0.238 1.00 0.00 C ATOM 602 CG2 ILE A 38 -4.674 -1.105 0.742 1.00 0.00 C ATOM 603 CD1 ILE A 38 -2.695 -3.274 -0.468 1.00 0.00 C ATOM 0 H ILE A 38 -3.650 -4.884 1.503 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.980 -2.214 2.293 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.692 -2.927 1.219 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.470 -4.411 -0.144 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.704 -2.971 -1.115 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.290 -0.890 -0.131 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.078 -0.583 1.609 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.654 -0.768 0.558 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.431 -3.836 -1.364 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.407 -2.230 -0.596 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.169 -3.693 0.390 1.00 0.00 H new ATOM 615 N LEU A 39 -4.321 -1.833 4.343 1.00 0.00 N ATOM 616 CA LEU A 39 -5.063 -1.594 5.577 1.00 0.00 C ATOM 617 C LEU A 39 -5.836 -0.278 5.505 1.00 0.00 C ATOM 618 O LEU A 39 -6.775 -0.056 6.270 1.00 0.00 O ATOM 619 CB LEU A 39 -4.113 -1.579 6.777 1.00 0.00 C ATOM 620 CG LEU A 39 -3.168 -0.376 6.841 1.00 0.00 C ATOM 621 CD1 LEU A 39 -3.784 0.742 7.666 1.00 0.00 C ATOM 622 CD2 LEU A 39 -1.821 -0.788 7.419 1.00 0.00 C ATOM 0 H LEU A 39 -3.533 -1.202 4.197 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.779 -2.407 5.702 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.706 -1.605 7.691 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -3.515 -2.490 6.759 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.009 -0.007 5.828 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.099 1.589 7.701 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.724 1.054 7.211 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.972 0.386 8.679 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.161 0.079 7.458 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.962 -1.182 8.426 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.374 -1.556 6.788 1.00 0.00 H new ATOM 634 N GLU A 40 -5.436 0.592 4.580 1.00 0.00 N ATOM 635 CA GLU A 40 -6.088 1.884 4.403 1.00 0.00 C ATOM 636 C GLU A 40 -6.120 2.274 2.928 1.00 0.00 C ATOM 637 O GLU A 40 -5.308 1.796 2.137 1.00 0.00 O ATOM 638 CB GLU A 40 -5.363 2.961 5.213 1.00 0.00 C ATOM 639 CG GLU A 40 -6.171 3.485 6.390 1.00 0.00 C ATOM 640 CD GLU A 40 -5.301 3.891 7.562 1.00 0.00 C ATOM 641 OE1 GLU A 40 -4.854 5.057 7.595 1.00 0.00 O ATOM 642 OE2 GLU A 40 -5.063 3.043 8.448 1.00 0.00 O ATOM 0 H GLU A 40 -4.660 0.423 3.940 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.113 1.801 4.763 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.421 2.554 5.582 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.114 3.793 4.554 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.762 4.342 6.067 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.874 2.717 6.713 1.00 0.00 H new ATOM 649 N THR A 41 -7.057 3.145 2.563 1.00 0.00 N ATOM 650 CA THR A 41 -7.183 3.593 1.180 1.00 0.00 C ATOM 651 C THR A 41 -7.909 4.933 1.100 1.00 0.00 C ATOM 652 O THR A 41 -8.305 5.498 2.120 1.00 0.00 O ATOM 653 CB THR A 41 -7.928 2.545 0.349 1.00 0.00 C ATOM 654 OG1 THR A 41 -7.860 2.857 -1.030 1.00 0.00 O ATOM 655 CG2 THR A 41 -9.390 2.412 0.716 1.00 0.00 C ATOM 0 H THR A 41 -7.738 3.553 3.204 1.00 0.00 H new ATOM 0 HA THR A 41 -6.179 3.723 0.776 1.00 0.00 H new ATOM 0 HB THR A 41 -7.429 1.601 0.567 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.924 2.854 -1.320 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.855 1.652 0.088 1.00 0.00 H new ATOM 0 HG22 THR A 41 -9.477 2.121 1.763 1.00 0.00 H new ATOM 0 HG23 THR A 41 -9.892 3.367 0.562 1.00 0.00 H new ATOM 663 N TYR A 42 -8.083 5.433 -0.121 1.00 0.00 N ATOM 664 CA TYR A 42 -8.765 6.705 -0.340 1.00 0.00 C ATOM 665 C TYR A 42 -8.838 7.031 -1.831 1.00 0.00 C ATOM 666 O TYR A 42 -9.917 7.044 -2.420 1.00 0.00 O ATOM 667 CB TYR A 42 -8.049 7.834 0.405 1.00 0.00 C ATOM 668 CG TYR A 42 -8.971 8.956 0.829 1.00 0.00 C ATOM 669 CD1 TYR A 42 -9.647 9.720 -0.113 1.00 0.00 C ATOM 670 CD2 TYR A 42 -9.163 9.251 2.173 1.00 0.00 C ATOM 671 CE1 TYR A 42 -10.490 10.745 0.272 1.00 0.00 C ATOM 672 CE2 TYR A 42 -10.004 10.274 2.566 1.00 0.00 C ATOM 673 CZ TYR A 42 -10.665 11.018 1.611 1.00 0.00 C ATOM 674 OH TYR A 42 -11.503 12.038 2.000 1.00 0.00 O ATOM 0 H TYR A 42 -7.761 4.976 -0.974 1.00 0.00 H new ATOM 0 HA TYR A 42 -9.780 6.614 0.048 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -7.560 7.423 1.288 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -7.265 8.240 -0.234 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -9.512 9.510 -1.164 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -8.646 8.671 2.923 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -11.009 11.329 -0.473 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.143 10.490 3.615 1.00 0.00 H new ATOM 0 HH TYR A 42 -11.515 12.097 2.978 1.00 0.00 H new ATOM 684 N GLU A 43 -7.680 7.294 -2.431 1.00 0.00 N ATOM 685 CA GLU A 43 -7.607 7.621 -3.851 1.00 0.00 C ATOM 686 C GLU A 43 -6.162 7.868 -4.270 1.00 0.00 C ATOM 687 O GLU A 43 -5.601 8.931 -4.001 1.00 0.00 O ATOM 688 CB GLU A 43 -8.457 8.855 -4.160 1.00 0.00 C ATOM 689 CG GLU A 43 -8.045 10.091 -3.374 1.00 0.00 C ATOM 690 CD GLU A 43 -7.560 11.216 -4.266 1.00 0.00 C ATOM 691 OE1 GLU A 43 -6.372 11.198 -4.655 1.00 0.00 O ATOM 692 OE2 GLU A 43 -8.366 12.119 -4.575 1.00 0.00 O ATOM 0 H GLU A 43 -6.778 7.287 -1.954 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.996 6.774 -4.416 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.391 9.074 -5.226 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.502 8.629 -3.945 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.892 10.440 -2.784 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.256 9.824 -2.672 1.00 0.00 H new ATOM 699 N GLY A 44 -5.560 6.877 -4.920 1.00 0.00 N ATOM 700 CA GLY A 44 -4.182 7.009 -5.356 1.00 0.00 C ATOM 701 C GLY A 44 -3.237 7.223 -4.192 1.00 0.00 C ATOM 702 O GLY A 44 -2.220 7.905 -4.320 1.00 0.00 O ATOM 0 H GLY A 44 -6.001 5.987 -5.152 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.887 6.113 -5.902 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.099 7.846 -6.049 1.00 0.00 H new ATOM 706 N TRP A 45 -3.584 6.641 -3.049 1.00 0.00 N ATOM 707 CA TRP A 45 -2.773 6.768 -1.844 1.00 0.00 C ATOM 708 C TRP A 45 -3.286 5.820 -0.765 1.00 0.00 C ATOM 709 O TRP A 45 -4.235 6.138 -0.049 1.00 0.00 O ATOM 710 CB TRP A 45 -2.814 8.214 -1.341 1.00 0.00 C ATOM 711 CG TRP A 45 -1.512 8.751 -0.804 1.00 0.00 C ATOM 712 CD1 TRP A 45 -1.374 9.863 -0.021 1.00 0.00 C ATOM 713 CD2 TRP A 45 -0.177 8.237 -1.000 1.00 0.00 C ATOM 714 NE1 TRP A 45 -0.052 10.075 0.279 1.00 0.00 N ATOM 715 CE2 TRP A 45 0.700 9.094 -0.306 1.00 0.00 C ATOM 716 CE3 TRP A 45 0.367 7.143 -1.688 1.00 0.00 C ATOM 717 CZ2 TRP A 45 2.078 8.896 -0.282 1.00 0.00 C ATOM 718 CZ3 TRP A 45 1.736 6.949 -1.659 1.00 0.00 C ATOM 719 CH2 TRP A 45 2.577 7.820 -0.961 1.00 0.00 C ATOM 0 H TRP A 45 -4.424 6.075 -2.932 1.00 0.00 H new ATOM 0 HA TRP A 45 -1.742 6.504 -2.079 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -3.142 8.856 -2.159 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -3.568 8.286 -0.557 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -2.190 10.486 0.314 1.00 0.00 H new ATOM 0 HE1 TRP A 45 0.311 10.841 0.847 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -0.272 6.463 -2.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 2.730 9.569 0.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.163 6.109 -2.186 1.00 0.00 H new ATOM 0 HH2 TRP A 45 3.642 7.639 -0.958 1.00 0.00 H new ATOM 730 N TYR A 46 -2.661 4.651 -0.660 1.00 0.00 N ATOM 731 CA TYR A 46 -3.071 3.656 0.327 1.00 0.00 C ATOM 732 C TYR A 46 -1.938 3.343 1.296 1.00 0.00 C ATOM 733 O TYR A 46 -0.785 3.701 1.062 1.00 0.00 O ATOM 734 CB TYR A 46 -3.517 2.366 -0.364 1.00 0.00 C ATOM 735 CG TYR A 46 -4.391 2.579 -1.582 1.00 0.00 C ATOM 736 CD1 TYR A 46 -5.254 3.663 -1.669 1.00 0.00 C ATOM 737 CD2 TYR A 46 -4.352 1.684 -2.644 1.00 0.00 C ATOM 738 CE1 TYR A 46 -6.054 3.849 -2.781 1.00 0.00 C ATOM 739 CE2 TYR A 46 -5.147 1.865 -3.759 1.00 0.00 C ATOM 740 CZ TYR A 46 -5.997 2.948 -3.822 1.00 0.00 C ATOM 741 OH TYR A 46 -6.793 3.131 -4.928 1.00 0.00 O ATOM 0 H TYR A 46 -1.873 4.370 -1.243 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.907 4.075 0.887 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -2.632 1.803 -0.661 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.060 1.752 0.355 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -5.301 4.372 -0.856 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -3.689 0.833 -2.597 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.721 4.697 -2.834 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -5.103 1.161 -4.577 1.00 0.00 H new ATOM 0 HH TYR A 46 -6.697 4.051 -5.251 1.00 0.00 H new ATOM 751 N ARG A 47 -2.281 2.663 2.385 1.00 0.00 N ATOM 752 CA ARG A 47 -1.303 2.284 3.397 1.00 0.00 C ATOM 753 C ARG A 47 -1.417 0.798 3.718 1.00 0.00 C ATOM 754 O ARG A 47 -2.510 0.231 3.687 1.00 0.00 O ATOM 755 CB ARG A 47 -1.507 3.109 4.670 1.00 0.00 C ATOM 756 CG ARG A 47 -0.448 2.860 5.733 1.00 0.00 C ATOM 757 CD ARG A 47 0.423 4.087 5.953 1.00 0.00 C ATOM 758 NE ARG A 47 0.788 4.254 7.358 1.00 0.00 N ATOM 759 CZ ARG A 47 1.546 5.250 7.814 1.00 0.00 C ATOM 760 NH1 ARG A 47 2.018 6.167 6.981 1.00 0.00 N ATOM 761 NH2 ARG A 47 1.830 5.327 9.106 1.00 0.00 N ATOM 0 H ARG A 47 -3.234 2.362 2.589 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.307 2.483 3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.508 4.168 4.411 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.488 2.882 5.087 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.930 2.583 6.670 1.00 0.00 H new ATOM 0 HG3 ARG A 47 0.177 2.018 5.435 1.00 0.00 H new ATOM 0 HD2 ARG A 47 1.328 4.002 5.351 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.107 4.975 5.608 1.00 0.00 H new ATOM 0 HE ARG A 47 0.442 3.568 8.029 1.00 0.00 H new ATOM 0 HH11 ARG A 47 1.801 6.112 5.986 1.00 0.00 H new ATOM 0 HH12 ARG A 47 2.598 6.928 7.335 1.00 0.00 H new ATOM 0 HH21 ARG A 47 1.468 4.624 9.750 1.00 0.00 H new ATOM 0 HH22 ARG A 47 2.410 6.089 9.456 1.00 0.00 H new ATOM 775 N GLY A 48 -0.287 0.171 4.023 1.00 0.00 N ATOM 776 CA GLY A 48 -0.293 -1.245 4.340 1.00 0.00 C ATOM 777 C GLY A 48 1.068 -1.756 4.763 1.00 0.00 C ATOM 778 O GLY A 48 1.960 -0.974 5.090 1.00 0.00 O ATOM 0 H GLY A 48 0.630 0.616 4.057 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.011 -1.431 5.139 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.633 -1.806 3.470 1.00 0.00 H new ATOM 782 N TYR A 49 1.227 -3.075 4.757 1.00 0.00 N ATOM 783 CA TYR A 49 2.491 -3.693 5.143 1.00 0.00 C ATOM 784 C TYR A 49 2.817 -4.875 4.235 1.00 0.00 C ATOM 785 O TYR A 49 1.969 -5.729 3.982 1.00 0.00 O ATOM 786 CB TYR A 49 2.431 -4.156 6.599 1.00 0.00 C ATOM 787 CG TYR A 49 1.271 -5.081 6.895 1.00 0.00 C ATOM 788 CD1 TYR A 49 -0.018 -4.586 7.040 1.00 0.00 C ATOM 789 CD2 TYR A 49 1.468 -6.450 7.031 1.00 0.00 C ATOM 790 CE1 TYR A 49 -1.080 -5.428 7.310 1.00 0.00 C ATOM 791 CE2 TYR A 49 0.411 -7.300 7.301 1.00 0.00 C ATOM 792 CZ TYR A 49 -0.860 -6.783 7.439 1.00 0.00 C ATOM 793 OH TYR A 49 -1.915 -7.625 7.708 1.00 0.00 O ATOM 0 H TYR A 49 0.498 -3.736 4.490 1.00 0.00 H new ATOM 0 HA TYR A 49 3.279 -2.948 5.038 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.362 -4.664 6.848 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.362 -3.282 7.247 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.194 -3.525 6.940 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.463 -6.857 6.924 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -2.077 -5.027 7.419 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.580 -8.362 7.403 1.00 0.00 H new ATOM 0 HH TYR A 49 -1.590 -8.548 7.767 1.00 0.00 H new ATOM 803 N THR A 50 4.055 -4.919 3.752 1.00 0.00 N ATOM 804 CA THR A 50 4.494 -5.996 2.875 1.00 0.00 C ATOM 805 C THR A 50 4.590 -7.313 3.639 1.00 0.00 C ATOM 806 O THR A 50 4.975 -7.337 4.808 1.00 0.00 O ATOM 807 CB THR A 50 5.849 -5.656 2.252 1.00 0.00 C ATOM 808 OG1 THR A 50 6.595 -4.808 3.107 1.00 0.00 O ATOM 809 CG2 THR A 50 5.735 -4.967 0.909 1.00 0.00 C ATOM 0 H THR A 50 4.771 -4.221 3.954 1.00 0.00 H new ATOM 0 HA THR A 50 3.755 -6.108 2.081 1.00 0.00 H new ATOM 0 HB THR A 50 6.349 -6.614 2.110 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.459 -4.603 2.692 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.732 -4.754 0.523 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.207 -5.616 0.211 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.184 -4.034 1.024 1.00 0.00 H new ATOM 817 N LEU A 51 4.234 -8.405 2.973 1.00 0.00 N ATOM 818 CA LEU A 51 4.279 -9.725 3.591 1.00 0.00 C ATOM 819 C LEU A 51 5.700 -10.079 4.017 1.00 0.00 C ATOM 820 O LEU A 51 5.904 -10.802 4.992 1.00 0.00 O ATOM 821 CB LEU A 51 3.746 -10.784 2.623 1.00 0.00 C ATOM 822 CG LEU A 51 2.238 -11.028 2.699 1.00 0.00 C ATOM 823 CD1 LEU A 51 1.869 -11.668 4.028 1.00 0.00 C ATOM 824 CD2 LEU A 51 1.475 -9.727 2.499 1.00 0.00 C ATOM 0 H LEU A 51 3.911 -8.403 2.005 1.00 0.00 H new ATOM 0 HA LEU A 51 3.647 -9.704 4.479 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.000 -10.486 1.606 1.00 0.00 H new ATOM 0 HB3 LEU A 51 4.261 -11.725 2.817 1.00 0.00 H new ATOM 0 HG LEU A 51 1.959 -11.714 1.899 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.792 -11.835 4.065 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.387 -12.621 4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.162 -11.007 4.844 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.404 -9.921 2.556 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.757 -9.016 3.276 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.716 -9.310 1.521 1.00 0.00 H new ATOM 836 N ARG A 52 6.679 -9.566 3.280 1.00 0.00 N ATOM 837 CA ARG A 52 8.081 -9.829 3.583 1.00 0.00 C ATOM 838 C ARG A 52 8.474 -9.217 4.924 1.00 0.00 C ATOM 839 O ARG A 52 9.179 -9.839 5.718 1.00 0.00 O ATOM 840 CB ARG A 52 8.975 -9.274 2.473 1.00 0.00 C ATOM 841 CG ARG A 52 9.131 -10.219 1.291 1.00 0.00 C ATOM 842 CD ARG A 52 10.341 -9.860 0.441 1.00 0.00 C ATOM 843 NE ARG A 52 11.326 -10.940 0.408 1.00 0.00 N ATOM 844 CZ ARG A 52 12.308 -11.079 1.297 1.00 0.00 C ATOM 845 NH1 ARG A 52 12.442 -10.216 2.296 1.00 0.00 N ATOM 846 NH2 ARG A 52 13.159 -12.091 1.188 1.00 0.00 N ATOM 0 H ARG A 52 6.528 -8.966 2.469 1.00 0.00 H new ATOM 0 HA ARG A 52 8.217 -10.909 3.645 1.00 0.00 H new ATOM 0 HB2 ARG A 52 8.560 -8.330 2.121 1.00 0.00 H new ATOM 0 HB3 ARG A 52 9.960 -9.055 2.886 1.00 0.00 H new ATOM 0 HG2 ARG A 52 9.231 -11.242 1.653 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.231 -10.185 0.677 1.00 0.00 H new ATOM 0 HD2 ARG A 52 10.017 -9.634 -0.575 1.00 0.00 H new ATOM 0 HD3 ARG A 52 10.806 -8.957 0.836 1.00 0.00 H new ATOM 0 HE ARG A 52 11.257 -11.629 -0.341 1.00 0.00 H new ATOM 0 HH11 ARG A 52 11.790 -9.437 2.388 1.00 0.00 H new ATOM 0 HH12 ARG A 52 13.197 -10.331 2.972 1.00 0.00 H new ATOM 0 HH21 ARG A 52 13.060 -12.760 0.425 1.00 0.00 H new ATOM 0 HH22 ARG A 52 13.912 -12.200 1.868 1.00 0.00 H new ATOM 860 N LYS A 53 8.013 -7.994 5.170 1.00 0.00 N ATOM 861 CA LYS A 53 8.316 -7.300 6.416 1.00 0.00 C ATOM 862 C LYS A 53 7.055 -6.697 7.024 1.00 0.00 C ATOM 863 O LYS A 53 6.728 -5.537 6.776 1.00 0.00 O ATOM 864 CB LYS A 53 9.356 -6.203 6.175 1.00 0.00 C ATOM 865 CG LYS A 53 9.036 -5.313 4.984 1.00 0.00 C ATOM 866 CD LYS A 53 10.152 -5.338 3.951 1.00 0.00 C ATOM 867 CE LYS A 53 10.403 -3.957 3.367 1.00 0.00 C ATOM 868 NZ LYS A 53 11.708 -3.884 2.654 1.00 0.00 N ATOM 0 H LYS A 53 7.429 -7.464 4.523 1.00 0.00 H new ATOM 0 HA LYS A 53 8.723 -8.028 7.118 1.00 0.00 H new ATOM 0 HB2 LYS A 53 9.434 -5.585 7.069 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.331 -6.665 6.021 1.00 0.00 H new ATOM 0 HG2 LYS A 53 8.105 -5.642 4.523 1.00 0.00 H new ATOM 0 HG3 LYS A 53 8.878 -4.290 5.325 1.00 0.00 H new ATOM 0 HD2 LYS A 53 11.067 -5.711 4.411 1.00 0.00 H new ATOM 0 HD3 LYS A 53 9.893 -6.031 3.151 1.00 0.00 H new ATOM 0 HE2 LYS A 53 9.598 -3.703 2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 53 10.384 -3.216 4.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 11.841 -2.926 2.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 12.479 -4.102 3.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 11.717 -4.573 1.875 1.00 0.00 H new ATOM 882 N LYS A 54 6.352 -7.493 7.823 1.00 0.00 N ATOM 883 CA LYS A 54 5.124 -7.039 8.467 1.00 0.00 C ATOM 884 C LYS A 54 5.402 -5.871 9.406 1.00 0.00 C ATOM 885 O LYS A 54 4.549 -5.006 9.608 1.00 0.00 O ATOM 886 CB LYS A 54 4.475 -8.188 9.240 1.00 0.00 C ATOM 887 CG LYS A 54 3.848 -9.246 8.345 1.00 0.00 C ATOM 888 CD LYS A 54 3.346 -10.435 9.151 1.00 0.00 C ATOM 889 CE LYS A 54 4.122 -11.701 8.821 1.00 0.00 C ATOM 890 NZ LYS A 54 5.152 -12.008 9.852 1.00 0.00 N ATOM 0 H LYS A 54 6.611 -8.455 8.040 1.00 0.00 H new ATOM 0 HA LYS A 54 4.439 -6.701 7.690 1.00 0.00 H new ATOM 0 HB2 LYS A 54 5.227 -8.659 9.874 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.709 -7.783 9.901 1.00 0.00 H new ATOM 0 HG2 LYS A 54 3.020 -8.808 7.788 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.581 -9.585 7.613 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.437 -10.219 10.215 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.287 -10.593 8.947 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.430 -12.539 8.739 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.603 -11.588 7.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.658 -12.878 9.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.828 -11.220 9.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.691 -12.141 10.775 1.00 0.00 H new ATOM 904 N SER A 55 6.600 -5.849 9.980 1.00 0.00 N ATOM 905 CA SER A 55 6.990 -4.785 10.899 1.00 0.00 C ATOM 906 C SER A 55 6.988 -3.432 10.197 1.00 0.00 C ATOM 907 O SER A 55 6.574 -2.424 10.770 1.00 0.00 O ATOM 908 CB SER A 55 8.374 -5.068 11.482 1.00 0.00 C ATOM 909 OG SER A 55 8.277 -5.787 12.699 1.00 0.00 O ATOM 0 H SER A 55 7.319 -6.556 9.825 1.00 0.00 H new ATOM 0 HA SER A 55 6.262 -4.754 11.709 1.00 0.00 H new ATOM 0 HB2 SER A 55 8.964 -5.638 10.765 1.00 0.00 H new ATOM 0 HB3 SER A 55 8.900 -4.128 11.652 1.00 0.00 H new ATOM 0 HG SER A 55 9.176 -5.957 13.051 1.00 0.00 H new ATOM 915 N LYS A 56 7.455 -3.416 8.953 1.00 0.00 N ATOM 916 CA LYS A 56 7.509 -2.183 8.173 1.00 0.00 C ATOM 917 C LYS A 56 6.132 -1.828 7.620 1.00 0.00 C ATOM 918 O LYS A 56 5.426 -2.682 7.086 1.00 0.00 O ATOM 919 CB LYS A 56 8.511 -2.325 7.025 1.00 0.00 C ATOM 920 CG LYS A 56 9.207 -1.024 6.662 1.00 0.00 C ATOM 921 CD LYS A 56 10.403 -0.762 7.562 1.00 0.00 C ATOM 922 CE LYS A 56 11.683 -1.327 6.967 1.00 0.00 C ATOM 923 NZ LYS A 56 12.520 -0.266 6.341 1.00 0.00 N ATOM 0 H LYS A 56 7.801 -4.241 8.463 1.00 0.00 H new ATOM 0 HA LYS A 56 7.834 -1.379 8.833 1.00 0.00 H new ATOM 0 HB2 LYS A 56 9.263 -3.065 7.299 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.992 -2.708 6.146 1.00 0.00 H new ATOM 0 HG2 LYS A 56 9.534 -1.063 5.623 1.00 0.00 H new ATOM 0 HG3 LYS A 56 8.501 -0.197 6.743 1.00 0.00 H new ATOM 0 HD2 LYS A 56 10.515 0.311 7.716 1.00 0.00 H new ATOM 0 HD3 LYS A 56 10.228 -1.208 8.541 1.00 0.00 H new ATOM 0 HE2 LYS A 56 12.256 -1.828 7.747 1.00 0.00 H new ATOM 0 HE3 LYS A 56 11.434 -2.081 6.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 13.383 -0.692 5.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 11.983 0.195 5.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 12.779 0.440 7.059 1.00 0.00 H new ATOM 937 N LYS A 57 5.758 -0.560 7.753 1.00 0.00 N ATOM 938 CA LYS A 57 4.468 -0.087 7.266 1.00 0.00 C ATOM 939 C LYS A 57 4.609 1.269 6.581 1.00 0.00 C ATOM 940 O LYS A 57 5.322 2.147 7.065 1.00 0.00 O ATOM 941 CB LYS A 57 3.470 0.015 8.424 1.00 0.00 C ATOM 942 CG LYS A 57 2.652 -1.248 8.634 1.00 0.00 C ATOM 943 CD LYS A 57 1.795 -1.153 9.887 1.00 0.00 C ATOM 944 CE LYS A 57 0.977 -2.416 10.101 1.00 0.00 C ATOM 945 NZ LYS A 57 0.079 -2.303 11.284 1.00 0.00 N ATOM 0 H LYS A 57 6.331 0.159 8.195 1.00 0.00 H new ATOM 0 HA LYS A 57 4.097 -0.806 6.536 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.013 0.243 9.341 1.00 0.00 H new ATOM 0 HB3 LYS A 57 2.794 0.849 8.238 1.00 0.00 H new ATOM 0 HG2 LYS A 57 2.014 -1.418 7.767 1.00 0.00 H new ATOM 0 HG3 LYS A 57 3.319 -2.106 8.712 1.00 0.00 H new ATOM 0 HD2 LYS A 57 2.434 -0.981 10.753 1.00 0.00 H new ATOM 0 HD3 LYS A 57 1.127 -0.295 9.808 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.381 -2.618 9.211 1.00 0.00 H new ATOM 0 HE3 LYS A 57 1.648 -3.265 10.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -0.461 -3.185 11.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.649 -2.136 12.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.579 -1.509 11.146 1.00 0.00 H new ATOM 959 N GLY A 58 3.925 1.431 5.452 1.00 0.00 N ATOM 960 CA GLY A 58 3.991 2.683 4.722 1.00 0.00 C ATOM 961 C GLY A 58 2.844 2.852 3.747 1.00 0.00 C ATOM 962 O GLY A 58 1.805 2.204 3.881 1.00 0.00 O ATOM 0 H GLY A 58 3.328 0.719 5.031 1.00 0.00 H new ATOM 0 HA2 GLY A 58 3.986 3.512 5.430 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.935 2.733 4.179 1.00 0.00 H new ATOM 966 N ILE A 59 3.032 3.725 2.765 1.00 0.00 N ATOM 967 CA ILE A 59 2.007 3.980 1.759 1.00 0.00 C ATOM 968 C ILE A 59 2.567 3.809 0.352 1.00 0.00 C ATOM 969 O ILE A 59 3.780 3.717 0.163 1.00 0.00 O ATOM 970 CB ILE A 59 1.419 5.398 1.900 1.00 0.00 C ATOM 971 CG1 ILE A 59 2.529 6.412 2.194 1.00 0.00 C ATOM 972 CG2 ILE A 59 0.363 5.425 2.994 1.00 0.00 C ATOM 973 CD1 ILE A 59 2.020 7.810 2.463 1.00 0.00 C ATOM 0 H ILE A 59 3.886 4.269 2.643 1.00 0.00 H new ATOM 0 HA ILE A 59 1.213 3.251 1.923 1.00 0.00 H new ATOM 0 HB ILE A 59 0.946 5.674 0.958 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.101 6.071 3.057 1.00 0.00 H new ATOM 0 HG13 ILE A 59 3.215 6.441 1.348 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -0.044 6.432 3.082 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.439 4.731 2.743 1.00 0.00 H new ATOM 0 HG23 ILE A 59 0.814 5.131 3.942 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.863 8.472 2.663 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.473 8.172 1.592 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.357 7.796 3.328 1.00 0.00 H new ATOM 985 N PHE A 60 1.677 3.762 -0.635 1.00 0.00 N ATOM 986 CA PHE A 60 2.089 3.595 -2.026 1.00 0.00 C ATOM 987 C PHE A 60 0.992 4.058 -2.984 1.00 0.00 C ATOM 988 O PHE A 60 -0.175 4.156 -2.605 1.00 0.00 O ATOM 989 CB PHE A 60 2.436 2.132 -2.298 1.00 0.00 C ATOM 990 CG PHE A 60 1.409 1.169 -1.776 1.00 0.00 C ATOM 991 CD1 PHE A 60 0.129 1.148 -2.308 1.00 0.00 C ATOM 992 CD2 PHE A 60 1.721 0.289 -0.753 1.00 0.00 C ATOM 993 CE1 PHE A 60 -0.819 0.265 -1.829 1.00 0.00 C ATOM 994 CE2 PHE A 60 0.777 -0.596 -0.270 1.00 0.00 C ATOM 995 CZ PHE A 60 -0.496 -0.609 -0.809 1.00 0.00 C ATOM 0 H PHE A 60 0.669 3.837 -0.499 1.00 0.00 H new ATOM 0 HA PHE A 60 2.972 4.212 -2.195 1.00 0.00 H new ATOM 0 HB2 PHE A 60 2.547 1.986 -3.372 1.00 0.00 H new ATOM 0 HB3 PHE A 60 3.401 1.905 -1.844 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -0.130 1.829 -3.105 1.00 0.00 H new ATOM 0 HD2 PHE A 60 2.714 0.295 -0.328 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -1.813 0.258 -2.252 1.00 0.00 H new ATOM 0 HE2 PHE A 60 1.033 -1.277 0.528 1.00 0.00 H new ATOM 0 HZ PHE A 60 -1.236 -1.300 -0.434 1.00 0.00 H new ATOM 1005 N PRO A 61 1.360 4.345 -4.247 1.00 0.00 N ATOM 1006 CA PRO A 61 0.410 4.797 -5.269 1.00 0.00 C ATOM 1007 C PRO A 61 -0.539 3.686 -5.705 1.00 0.00 C ATOM 1008 O PRO A 61 -0.129 2.540 -5.888 1.00 0.00 O ATOM 1009 CB PRO A 61 1.304 5.225 -6.445 1.00 0.00 C ATOM 1010 CG PRO A 61 2.697 5.248 -5.908 1.00 0.00 C ATOM 1011 CD PRO A 61 2.723 4.257 -4.782 1.00 0.00 C ATOM 0 HA PRO A 61 -0.230 5.597 -4.896 1.00 0.00 H new ATOM 0 HB2 PRO A 61 1.217 4.526 -7.277 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.013 6.206 -6.821 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.417 4.979 -6.681 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.963 6.245 -5.557 1.00 0.00 H new ATOM 0 HD2 PRO A 61 2.957 3.252 -5.132 1.00 0.00 H new ATOM 0 HD3 PRO A 61 3.470 4.515 -4.032 1.00 0.00 H new ATOM 1019 N ALA A 62 -1.810 4.034 -5.874 1.00 0.00 N ATOM 1020 CA ALA A 62 -2.821 3.068 -6.291 1.00 0.00 C ATOM 1021 C ALA A 62 -2.637 2.647 -7.750 1.00 0.00 C ATOM 1022 O ALA A 62 -3.279 1.707 -8.214 1.00 0.00 O ATOM 1023 CB ALA A 62 -4.211 3.645 -6.083 1.00 0.00 C ATOM 0 H ALA A 62 -2.165 4.979 -5.729 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.703 2.177 -5.674 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.958 2.916 -6.397 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.354 3.879 -5.028 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.320 4.554 -6.674 1.00 0.00 H new ATOM 1029 N SER A 63 -1.762 3.347 -8.467 1.00 0.00 N ATOM 1030 CA SER A 63 -1.505 3.039 -9.871 1.00 0.00 C ATOM 1031 C SER A 63 -0.411 1.982 -10.020 1.00 0.00 C ATOM 1032 O SER A 63 0.087 1.745 -11.120 1.00 0.00 O ATOM 1033 CB SER A 63 -1.106 4.308 -10.626 1.00 0.00 C ATOM 1034 OG SER A 63 -2.249 5.049 -11.018 1.00 0.00 O ATOM 0 H SER A 63 -1.220 4.129 -8.100 1.00 0.00 H new ATOM 0 HA SER A 63 -2.425 2.638 -10.297 1.00 0.00 H new ATOM 0 HB2 SER A 63 -0.468 4.925 -9.994 1.00 0.00 H new ATOM 0 HB3 SER A 63 -0.521 4.042 -11.507 1.00 0.00 H new ATOM 0 HG SER A 63 -1.967 5.856 -11.497 1.00 0.00 H new ATOM 1040 N TYR A 64 -0.038 1.351 -8.910 1.00 0.00 N ATOM 1041 CA TYR A 64 0.997 0.324 -8.927 1.00 0.00 C ATOM 1042 C TYR A 64 0.671 -0.781 -7.929 1.00 0.00 C ATOM 1043 O TYR A 64 1.563 -1.365 -7.314 1.00 0.00 O ATOM 1044 CB TYR A 64 2.354 0.953 -8.620 1.00 0.00 C ATOM 1045 CG TYR A 64 2.784 1.941 -9.677 1.00 0.00 C ATOM 1046 CD1 TYR A 64 2.978 1.532 -10.990 1.00 0.00 C ATOM 1047 CD2 TYR A 64 2.979 3.281 -9.369 1.00 0.00 C ATOM 1048 CE1 TYR A 64 3.356 2.431 -11.968 1.00 0.00 C ATOM 1049 CE2 TYR A 64 3.354 4.187 -10.342 1.00 0.00 C ATOM 1050 CZ TYR A 64 3.543 3.757 -11.641 1.00 0.00 C ATOM 1051 OH TYR A 64 3.919 4.655 -12.612 1.00 0.00 O ATOM 0 H TYR A 64 -0.437 1.533 -7.989 1.00 0.00 H new ATOM 0 HA TYR A 64 1.037 -0.124 -9.920 1.00 0.00 H new ATOM 0 HB2 TYR A 64 2.308 1.456 -7.654 1.00 0.00 H new ATOM 0 HB3 TYR A 64 3.104 0.167 -8.535 1.00 0.00 H new ATOM 0 HD1 TYR A 64 2.831 0.494 -11.250 1.00 0.00 H new ATOM 0 HD2 TYR A 64 2.835 3.620 -8.354 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.504 2.097 -12.984 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.499 5.227 -10.088 1.00 0.00 H new ATOM 0 HH TYR A 64 4.007 5.547 -12.216 1.00 0.00 H new ATOM 1061 N ILE A 65 -0.622 -1.063 -7.781 1.00 0.00 N ATOM 1062 CA ILE A 65 -1.088 -2.099 -6.865 1.00 0.00 C ATOM 1063 C ILE A 65 -2.135 -2.984 -7.534 1.00 0.00 C ATOM 1064 O ILE A 65 -2.902 -2.524 -8.380 1.00 0.00 O ATOM 1065 CB ILE A 65 -1.699 -1.488 -5.588 1.00 0.00 C ATOM 1066 CG1 ILE A 65 -0.829 -0.343 -5.069 1.00 0.00 C ATOM 1067 CG2 ILE A 65 -1.873 -2.558 -4.521 1.00 0.00 C ATOM 1068 CD1 ILE A 65 0.520 -0.791 -4.552 1.00 0.00 C ATOM 0 H ILE A 65 -1.368 -0.585 -8.287 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.219 -2.698 -6.594 1.00 0.00 H new ATOM 0 HB ILE A 65 -2.681 -1.083 -5.833 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -0.679 0.380 -5.871 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.361 0.173 -4.270 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -2.305 -2.112 -3.625 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -2.536 -3.339 -4.894 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -0.903 -2.991 -4.278 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.081 0.075 -4.201 1.00 0.00 H new ATOM 0 HD12 ILE A 65 0.380 -1.491 -3.728 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.073 -1.280 -5.354 1.00 0.00 H new ATOM 1080 N HIS A 66 -2.166 -4.256 -7.147 1.00 0.00 N ATOM 1081 CA HIS A 66 -3.124 -5.202 -7.712 1.00 0.00 C ATOM 1082 C HIS A 66 -3.513 -6.262 -6.685 1.00 0.00 C ATOM 1083 O HIS A 66 -2.692 -7.093 -6.297 1.00 0.00 O ATOM 1084 CB HIS A 66 -2.545 -5.869 -8.959 1.00 0.00 C ATOM 1085 CG HIS A 66 -3.550 -6.667 -9.730 1.00 0.00 C ATOM 1086 ND1 HIS A 66 -4.122 -6.224 -10.904 1.00 0.00 N ATOM 1087 CD2 HIS A 66 -4.088 -7.887 -9.489 1.00 0.00 C ATOM 1088 CE1 HIS A 66 -4.967 -7.136 -11.352 1.00 0.00 C ATOM 1089 NE2 HIS A 66 -4.964 -8.154 -10.512 1.00 0.00 N ATOM 0 H HIS A 66 -1.541 -4.655 -6.447 1.00 0.00 H new ATOM 0 HA HIS A 66 -4.020 -4.647 -7.992 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.125 -5.102 -9.610 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -1.723 -6.522 -8.664 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -3.869 -8.529 -8.649 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -5.559 -7.061 -12.252 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -5.522 -9.002 -10.607 1.00 0.00 H new ATOM 1098 N LEU A 67 -4.767 -6.228 -6.252 1.00 0.00 N ATOM 1099 CA LEU A 67 -5.264 -7.187 -5.272 1.00 0.00 C ATOM 1100 C LEU A 67 -5.170 -8.614 -5.803 1.00 0.00 C ATOM 1101 O LEU A 67 -5.358 -8.856 -6.995 1.00 0.00 O ATOM 1102 CB LEU A 67 -6.710 -6.861 -4.896 1.00 0.00 C ATOM 1103 CG LEU A 67 -6.908 -5.523 -4.180 1.00 0.00 C ATOM 1104 CD1 LEU A 67 -8.349 -5.373 -3.721 1.00 0.00 C ATOM 1105 CD2 LEU A 67 -5.955 -5.404 -2.999 1.00 0.00 C ATOM 0 H LEU A 67 -5.459 -5.547 -6.564 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.639 -7.113 -4.382 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -7.314 -6.863 -5.803 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -7.091 -7.657 -4.257 1.00 0.00 H new ATOM 0 HG LEU A 67 -6.686 -4.720 -4.883 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -8.472 -4.416 -3.214 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -9.012 -5.413 -4.585 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -8.598 -6.182 -3.034 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -6.110 -4.446 -2.502 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -6.146 -6.214 -2.295 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -4.926 -5.466 -3.354 1.00 0.00 H new ATOM 1117 N LYS A 68 -4.878 -9.554 -4.911 1.00 0.00 N ATOM 1118 CA LYS A 68 -4.758 -10.958 -5.290 1.00 0.00 C ATOM 1119 C LYS A 68 -5.873 -11.789 -4.661 1.00 0.00 C ATOM 1120 O LYS A 68 -6.592 -11.318 -3.779 1.00 0.00 O ATOM 1121 CB LYS A 68 -3.394 -11.507 -4.863 1.00 0.00 C ATOM 1122 CG LYS A 68 -2.359 -11.493 -5.976 1.00 0.00 C ATOM 1123 CD LYS A 68 -1.987 -12.902 -6.419 1.00 0.00 C ATOM 1124 CE LYS A 68 -0.481 -13.118 -6.400 1.00 0.00 C ATOM 1125 NZ LYS A 68 -0.004 -13.809 -7.629 1.00 0.00 N ATOM 0 H LYS A 68 -4.720 -9.370 -3.920 1.00 0.00 H new ATOM 0 HA LYS A 68 -4.847 -11.025 -6.374 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -3.021 -10.920 -4.024 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.518 -12.529 -4.506 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -2.748 -10.935 -6.828 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -1.465 -10.971 -5.635 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -2.467 -13.628 -5.763 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -2.368 -13.080 -7.425 1.00 0.00 H new ATOM 0 HE2 LYS A 68 0.023 -12.156 -6.306 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.210 -13.707 -5.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 1.027 -13.937 -7.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.465 -14.738 -7.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -0.240 -13.235 -8.464 1.00 0.00 H new