USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=14 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= -0.599 K(o=-0.6,f=-1.6!) 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= -1.45 K(o=-1.5,f=-0.13) USER MOD Single : A 20 TYR OH : rot 175:sc= 0.0106 USER MOD Single : A 29 SER OG : rot 180:sc= 0.0765 USER MOD Single : A 31 GLN : amide:sc= -0.724 K(o=-0.72,f=-6.2!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= -0.0056 USER MOD Single : A 50 THR OG1 : rot -79:sc= 0.148 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+ 162:sc= 0 (180deg=-0.608) USER MOD Single : A 63 SER OG : rot 180:sc= 0.0104 USER MOD Single : A 64 TYR OH : rot 165:sc= -0.713 USER MOD Single : A 66 HIS : no HD1:sc= -0.888 K(o=-0.89,f=-0.034) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N TYR A 13 -4.912 -9.282 0.390 1.00 0.00 N ATOM 225 CA TYR A 13 -3.820 -8.379 0.041 1.00 0.00 C ATOM 226 C TYR A 13 -3.631 -8.313 -1.470 1.00 0.00 C ATOM 227 O TYR A 13 -4.322 -8.998 -2.224 1.00 0.00 O ATOM 228 CB TYR A 13 -2.521 -8.829 0.712 1.00 0.00 C ATOM 229 CG TYR A 13 -2.319 -10.329 0.708 1.00 0.00 C ATOM 230 CD1 TYR A 13 -2.333 -11.047 -0.481 1.00 0.00 C ATOM 231 CD2 TYR A 13 -2.116 -11.025 1.893 1.00 0.00 C ATOM 232 CE1 TYR A 13 -2.148 -12.418 -0.488 1.00 0.00 C ATOM 233 CE2 TYR A 13 -1.932 -12.393 1.894 1.00 0.00 C ATOM 234 CZ TYR A 13 -1.949 -13.085 0.702 1.00 0.00 C ATOM 235 OH TYR A 13 -1.767 -14.449 0.698 1.00 0.00 O ATOM 0 HA TYR A 13 -4.078 -7.383 0.400 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.679 -8.357 0.206 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.513 -8.473 1.742 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.491 -10.527 -1.414 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.102 -10.487 2.829 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.159 -12.963 -1.420 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.775 -12.919 2.824 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.639 -14.765 1.617 1.00 0.00 H new ATOM 245 N GLY A 14 -2.687 -7.485 -1.906 1.00 0.00 N ATOM 246 CA GLY A 14 -2.421 -7.345 -3.326 1.00 0.00 C ATOM 247 C GLY A 14 -0.938 -7.330 -3.638 1.00 0.00 C ATOM 248 O GLY A 14 -0.106 -7.402 -2.733 1.00 0.00 O ATOM 0 H GLY A 14 -2.102 -6.909 -1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.894 -8.166 -3.864 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.875 -6.423 -3.689 1.00 0.00 H new ATOM 252 N VAL A 15 -0.605 -7.239 -4.921 1.00 0.00 N ATOM 253 CA VAL A 15 0.789 -7.216 -5.349 1.00 0.00 C ATOM 254 C VAL A 15 1.187 -5.829 -5.842 1.00 0.00 C ATOM 255 O VAL A 15 0.401 -5.139 -6.492 1.00 0.00 O ATOM 256 CB VAL A 15 1.050 -8.240 -6.468 1.00 0.00 C ATOM 257 CG1 VAL A 15 2.536 -8.317 -6.787 1.00 0.00 C ATOM 258 CG2 VAL A 15 0.509 -9.607 -6.077 1.00 0.00 C ATOM 0 H VAL A 15 -1.281 -7.180 -5.682 1.00 0.00 H new ATOM 0 HA VAL A 15 1.392 -7.478 -4.480 1.00 0.00 H new ATOM 0 HB VAL A 15 0.527 -7.911 -7.366 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.701 -9.046 -7.580 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.889 -7.339 -7.114 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.084 -8.621 -5.895 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.702 -10.318 -6.880 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.001 -9.946 -5.166 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.565 -9.538 -5.905 1.00 0.00 H new ATOM 268 N ALA A 16 2.416 -5.428 -5.531 1.00 0.00 N ATOM 269 CA ALA A 16 2.923 -4.125 -5.943 1.00 0.00 C ATOM 270 C ALA A 16 4.117 -4.275 -6.877 1.00 0.00 C ATOM 271 O ALA A 16 5.219 -4.602 -6.436 1.00 0.00 O ATOM 272 CB ALA A 16 3.313 -3.301 -4.723 1.00 0.00 C ATOM 0 H ALA A 16 3.079 -5.988 -4.995 1.00 0.00 H new ATOM 0 HA ALA A 16 2.130 -3.608 -6.482 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.690 -2.330 -5.045 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.440 -3.158 -4.086 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.089 -3.824 -4.163 1.00 0.00 H new ATOM 278 N PHE A 17 3.901 -4.032 -8.167 1.00 0.00 N ATOM 279 CA PHE A 17 4.979 -4.145 -9.141 1.00 0.00 C ATOM 280 C PHE A 17 5.534 -2.772 -9.496 1.00 0.00 C ATOM 281 O PHE A 17 5.045 -2.107 -10.409 1.00 0.00 O ATOM 282 CB PHE A 17 4.484 -4.852 -10.406 1.00 0.00 C ATOM 283 CG PHE A 17 3.151 -4.358 -10.892 1.00 0.00 C ATOM 284 CD1 PHE A 17 1.975 -4.909 -10.410 1.00 0.00 C ATOM 285 CD2 PHE A 17 3.076 -3.343 -11.834 1.00 0.00 C ATOM 286 CE1 PHE A 17 0.748 -4.457 -10.857 1.00 0.00 C ATOM 287 CE2 PHE A 17 1.851 -2.888 -12.285 1.00 0.00 C ATOM 288 CZ PHE A 17 0.685 -3.446 -11.797 1.00 0.00 C ATOM 0 H PHE A 17 2.999 -3.759 -8.558 1.00 0.00 H new ATOM 0 HA PHE A 17 5.778 -4.737 -8.694 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.221 -4.719 -11.198 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.416 -5.922 -10.210 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.018 -5.701 -9.677 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.984 -2.903 -12.219 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.162 -4.894 -10.472 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.805 -2.097 -13.019 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.273 -3.093 -12.149 1.00 0.00 H new ATOM 298 N TYR A 18 6.568 -2.357 -8.772 1.00 0.00 N ATOM 299 CA TYR A 18 7.202 -1.066 -9.011 1.00 0.00 C ATOM 300 C TYR A 18 8.592 -1.016 -8.388 1.00 0.00 C ATOM 301 O TYR A 18 9.010 -1.947 -7.699 1.00 0.00 O ATOM 302 CB TYR A 18 6.335 0.063 -8.452 1.00 0.00 C ATOM 303 CG TYR A 18 6.144 1.213 -9.416 1.00 0.00 C ATOM 304 CD1 TYR A 18 5.156 1.171 -10.391 1.00 0.00 C ATOM 305 CD2 TYR A 18 6.954 2.339 -9.350 1.00 0.00 C ATOM 306 CE1 TYR A 18 4.980 2.220 -11.272 1.00 0.00 C ATOM 307 CE2 TYR A 18 6.784 3.393 -10.229 1.00 0.00 C ATOM 308 CZ TYR A 18 5.797 3.328 -11.189 1.00 0.00 C ATOM 309 OH TYR A 18 5.624 4.374 -12.065 1.00 0.00 O ATOM 0 H TYR A 18 6.985 -2.897 -8.014 1.00 0.00 H new ATOM 0 HA TYR A 18 7.305 -0.935 -10.088 1.00 0.00 H new ATOM 0 HB2 TYR A 18 5.359 -0.340 -8.182 1.00 0.00 H new ATOM 0 HB3 TYR A 18 6.790 0.439 -7.536 1.00 0.00 H new ATOM 0 HD1 TYR A 18 4.515 0.304 -10.461 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.729 2.392 -8.600 1.00 0.00 H new ATOM 0 HE1 TYR A 18 4.205 2.173 -12.023 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.421 4.263 -10.164 1.00 0.00 H new ATOM 0 HH TYR A 18 6.280 5.076 -11.870 1.00 0.00 H new ATOM 319 N ASN A 19 9.296 0.085 -8.619 1.00 0.00 N ATOM 320 CA ASN A 19 10.632 0.272 -8.066 1.00 0.00 C ATOM 321 C ASN A 19 10.643 1.463 -7.113 1.00 0.00 C ATOM 322 O ASN A 19 11.400 2.417 -7.299 1.00 0.00 O ATOM 323 CB ASN A 19 11.648 0.485 -9.191 1.00 0.00 C ATOM 324 CG ASN A 19 11.734 -0.707 -10.125 1.00 0.00 C ATOM 325 OD1 ASN A 19 12.654 -1.519 -10.031 1.00 0.00 O ATOM 326 ND2 ASN A 19 10.771 -0.817 -11.033 1.00 0.00 N ATOM 0 H ASN A 19 8.963 0.864 -9.187 1.00 0.00 H new ATOM 0 HA ASN A 19 10.910 -0.624 -7.512 1.00 0.00 H new ATOM 0 HB2 ASN A 19 11.373 1.372 -9.762 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.630 0.676 -8.759 1.00 0.00 H new ATOM 0 HD21 ASN A 19 10.775 -1.598 -11.689 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.027 -0.120 -11.075 1.00 0.00 H new ATOM 333 N TYR A 20 9.787 1.404 -6.096 1.00 0.00 N ATOM 334 CA TYR A 20 9.680 2.479 -5.117 1.00 0.00 C ATOM 335 C TYR A 20 10.709 2.317 -4.003 1.00 0.00 C ATOM 336 O TYR A 20 11.051 1.198 -3.615 1.00 0.00 O ATOM 337 CB TYR A 20 8.269 2.510 -4.524 1.00 0.00 C ATOM 338 CG TYR A 20 7.945 3.782 -3.772 1.00 0.00 C ATOM 339 CD1 TYR A 20 8.371 5.021 -4.238 1.00 0.00 C ATOM 340 CD2 TYR A 20 7.207 3.745 -2.594 1.00 0.00 C ATOM 341 CE1 TYR A 20 8.073 6.183 -3.553 1.00 0.00 C ATOM 342 CE2 TYR A 20 6.904 4.903 -1.904 1.00 0.00 C ATOM 343 CZ TYR A 20 7.339 6.119 -2.387 1.00 0.00 C ATOM 344 OH TYR A 20 7.039 7.274 -1.702 1.00 0.00 O ATOM 0 H TYR A 20 9.156 0.620 -5.929 1.00 0.00 H new ATOM 0 HA TYR A 20 9.879 3.421 -5.628 1.00 0.00 H new ATOM 0 HB2 TYR A 20 7.545 2.381 -5.329 1.00 0.00 H new ATOM 0 HB3 TYR A 20 8.151 1.662 -3.850 1.00 0.00 H new ATOM 0 HD1 TYR A 20 8.945 5.076 -5.151 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.865 2.795 -2.212 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.413 7.137 -3.929 1.00 0.00 H new ATOM 0 HE2 TYR A 20 6.329 4.856 -0.991 1.00 0.00 H new ATOM 0 HH TYR A 20 6.449 7.063 -0.948 1.00 0.00 H new ATOM 354 N ASP A 21 11.197 3.441 -3.492 1.00 0.00 N ATOM 355 CA ASP A 21 12.185 3.433 -2.419 1.00 0.00 C ATOM 356 C ASP A 21 11.784 4.398 -1.309 1.00 0.00 C ATOM 357 O ASP A 21 11.720 5.609 -1.518 1.00 0.00 O ATOM 358 CB ASP A 21 13.565 3.808 -2.964 1.00 0.00 C ATOM 359 CG ASP A 21 14.687 3.094 -2.235 1.00 0.00 C ATOM 360 OD1 ASP A 21 14.656 1.846 -2.173 1.00 0.00 O ATOM 361 OD2 ASP A 21 15.597 3.782 -1.728 1.00 0.00 O ATOM 0 H ASP A 21 10.924 4.373 -3.804 1.00 0.00 H new ATOM 0 HA ASP A 21 12.229 2.426 -2.004 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.612 3.565 -4.025 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.707 4.885 -2.877 1.00 0.00 H new ATOM 366 N ALA A 22 11.514 3.853 -0.127 1.00 0.00 N ATOM 367 CA ALA A 22 11.115 4.663 1.017 1.00 0.00 C ATOM 368 C ALA A 22 12.160 5.731 1.333 1.00 0.00 C ATOM 369 O ALA A 22 13.356 5.446 1.386 1.00 0.00 O ATOM 370 CB ALA A 22 10.881 3.779 2.233 1.00 0.00 C ATOM 0 H ALA A 22 11.565 2.852 0.063 1.00 0.00 H new ATOM 0 HA ALA A 22 10.184 5.169 0.761 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.584 4.397 3.080 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.092 3.060 2.014 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.800 3.246 2.478 1.00 0.00 H new ATOM 376 N ARG A 23 11.696 6.958 1.544 1.00 0.00 N ATOM 377 CA ARG A 23 12.586 8.068 1.858 1.00 0.00 C ATOM 378 C ARG A 23 12.994 8.038 3.328 1.00 0.00 C ATOM 379 O ARG A 23 14.070 8.512 3.695 1.00 0.00 O ATOM 380 CB ARG A 23 11.908 9.400 1.533 1.00 0.00 C ATOM 381 CG ARG A 23 12.786 10.612 1.802 1.00 0.00 C ATOM 382 CD ARG A 23 13.108 11.367 0.523 1.00 0.00 C ATOM 383 NE ARG A 23 13.618 12.709 0.793 1.00 0.00 N ATOM 384 CZ ARG A 23 12.846 13.746 1.113 1.00 0.00 C ATOM 385 NH1 ARG A 23 11.530 13.600 1.202 1.00 0.00 N ATOM 386 NH2 ARG A 23 13.392 14.932 1.342 1.00 0.00 N ATOM 0 H ARG A 23 10.708 7.208 1.503 1.00 0.00 H new ATOM 0 HA ARG A 23 13.483 7.966 1.247 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.613 9.401 0.484 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.994 9.486 2.121 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.282 11.279 2.501 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.712 10.292 2.279 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.846 10.808 -0.052 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.211 11.437 -0.092 1.00 0.00 H new ATOM 0 HE ARG A 23 14.625 12.861 0.733 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.105 12.690 1.025 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.944 14.398 1.447 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.403 15.050 1.273 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.801 15.727 1.587 1.00 0.00 H new ATOM 400 N GLY A 24 12.128 7.477 4.167 1.00 0.00 N ATOM 401 CA GLY A 24 12.415 7.395 5.587 1.00 0.00 C ATOM 402 C GLY A 24 11.548 6.370 6.293 1.00 0.00 C ATOM 403 O GLY A 24 10.891 5.553 5.649 1.00 0.00 O ATOM 0 H GLY A 24 11.232 7.078 3.888 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.465 7.138 5.729 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.262 8.373 6.043 1.00 0.00 H new ATOM 407 N ALA A 25 11.547 6.415 7.621 1.00 0.00 N ATOM 408 CA ALA A 25 10.753 5.483 8.415 1.00 0.00 C ATOM 409 C ALA A 25 9.262 5.676 8.161 1.00 0.00 C ATOM 410 O ALA A 25 8.476 4.736 8.279 1.00 0.00 O ATOM 411 CB ALA A 25 11.065 5.651 9.895 1.00 0.00 C ATOM 0 H ALA A 25 12.086 7.085 8.170 1.00 0.00 H new ATOM 0 HA ALA A 25 11.018 4.470 8.112 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.465 4.949 10.475 1.00 0.00 H new ATOM 0 HB2 ALA A 25 12.123 5.454 10.068 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.830 6.670 10.203 1.00 0.00 H new ATOM 417 N ASP A 26 8.879 6.900 7.813 1.00 0.00 N ATOM 418 CA ASP A 26 7.480 7.216 7.544 1.00 0.00 C ATOM 419 C ASP A 26 6.980 6.468 6.313 1.00 0.00 C ATOM 420 O ASP A 26 5.813 6.079 6.243 1.00 0.00 O ATOM 421 CB ASP A 26 7.307 8.722 7.342 1.00 0.00 C ATOM 422 CG ASP A 26 7.982 9.534 8.431 1.00 0.00 C ATOM 423 OD1 ASP A 26 9.226 9.475 8.531 1.00 0.00 O ATOM 424 OD2 ASP A 26 7.266 10.226 9.186 1.00 0.00 O ATOM 0 H ASP A 26 9.517 7.689 7.711 1.00 0.00 H new ATOM 0 HA ASP A 26 6.890 6.900 8.404 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.719 9.005 6.373 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.244 8.963 7.319 1.00 0.00 H new ATOM 429 N GLU A 27 7.867 6.270 5.343 1.00 0.00 N ATOM 430 CA GLU A 27 7.513 5.569 4.115 1.00 0.00 C ATOM 431 C GLU A 27 8.119 4.170 4.090 1.00 0.00 C ATOM 432 O GLU A 27 9.040 3.869 4.850 1.00 0.00 O ATOM 433 CB GLU A 27 7.983 6.367 2.895 1.00 0.00 C ATOM 434 CG GLU A 27 6.921 6.513 1.816 1.00 0.00 C ATOM 435 CD GLU A 27 6.360 7.919 1.736 1.00 0.00 C ATOM 436 OE1 GLU A 27 5.594 8.306 2.642 1.00 0.00 O ATOM 437 OE2 GLU A 27 6.689 8.634 0.766 1.00 0.00 O ATOM 0 H GLU A 27 8.836 6.585 5.384 1.00 0.00 H new ATOM 0 HA GLU A 27 6.428 5.472 4.081 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.298 7.359 3.220 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.859 5.879 2.467 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.349 6.241 0.851 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.109 5.813 2.013 1.00 0.00 H new ATOM 444 N LEU A 28 7.599 3.320 3.211 1.00 0.00 N ATOM 445 CA LEU A 28 8.091 1.953 3.085 1.00 0.00 C ATOM 446 C LEU A 28 8.458 1.640 1.638 1.00 0.00 C ATOM 447 O LEU A 28 7.663 1.857 0.724 1.00 0.00 O ATOM 448 CB LEU A 28 7.038 0.959 3.581 1.00 0.00 C ATOM 449 CG LEU A 28 7.511 -0.492 3.672 1.00 0.00 C ATOM 450 CD1 LEU A 28 6.888 -1.184 4.874 1.00 0.00 C ATOM 451 CD2 LEU A 28 7.177 -1.240 2.390 1.00 0.00 C ATOM 0 H LEU A 28 6.837 3.554 2.575 1.00 0.00 H new ATOM 0 HA LEU A 28 8.986 1.859 3.699 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.696 1.276 4.566 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.176 1.003 2.915 1.00 0.00 H new ATOM 0 HG LEU A 28 8.593 -0.495 3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.237 -2.216 4.921 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.177 -0.661 5.785 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.802 -1.172 4.778 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.520 -2.271 2.471 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.099 -1.228 2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.673 -0.758 1.548 1.00 0.00 H new ATOM 463 N SER A 29 9.669 1.128 1.438 1.00 0.00 N ATOM 464 CA SER A 29 10.143 0.787 0.103 1.00 0.00 C ATOM 465 C SER A 29 9.327 -0.357 -0.492 1.00 0.00 C ATOM 466 O SER A 29 8.930 -1.282 0.215 1.00 0.00 O ATOM 467 CB SER A 29 11.623 0.402 0.148 1.00 0.00 C ATOM 468 OG SER A 29 12.250 0.920 1.308 1.00 0.00 O ATOM 0 H SER A 29 10.339 0.941 2.184 1.00 0.00 H new ATOM 0 HA SER A 29 10.020 1.664 -0.532 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.720 -0.684 0.132 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.127 0.780 -0.741 1.00 0.00 H new ATOM 0 HG SER A 29 13.194 0.659 1.314 1.00 0.00 H new ATOM 474 N LEU A 30 9.084 -0.286 -1.796 1.00 0.00 N ATOM 475 CA LEU A 30 8.320 -1.316 -2.489 1.00 0.00 C ATOM 476 C LEU A 30 9.040 -1.756 -3.760 1.00 0.00 C ATOM 477 O LEU A 30 9.596 -0.931 -4.487 1.00 0.00 O ATOM 478 CB LEU A 30 6.917 -0.804 -2.825 1.00 0.00 C ATOM 479 CG LEU A 30 5.799 -1.354 -1.937 1.00 0.00 C ATOM 480 CD1 LEU A 30 4.460 -0.743 -2.325 1.00 0.00 C ATOM 481 CD2 LEU A 30 5.743 -2.872 -2.028 1.00 0.00 C ATOM 0 H LEU A 30 9.405 0.475 -2.395 1.00 0.00 H new ATOM 0 HA LEU A 30 8.229 -2.178 -1.828 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.916 0.284 -2.753 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.694 -1.055 -3.862 1.00 0.00 H new ATOM 0 HG LEU A 30 6.013 -1.081 -0.904 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.677 -1.146 -1.683 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.506 0.340 -2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.237 -0.985 -3.364 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.942 -3.245 -1.390 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.553 -3.168 -3.060 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.694 -3.292 -1.700 1.00 0.00 H new ATOM 493 N GLN A 31 9.029 -3.058 -4.021 1.00 0.00 N ATOM 494 CA GLN A 31 9.684 -3.606 -5.202 1.00 0.00 C ATOM 495 C GLN A 31 8.758 -4.556 -5.951 1.00 0.00 C ATOM 496 O GLN A 31 7.743 -5.002 -5.416 1.00 0.00 O ATOM 497 CB GLN A 31 10.968 -4.337 -4.803 1.00 0.00 C ATOM 498 CG GLN A 31 12.135 -3.406 -4.519 1.00 0.00 C ATOM 499 CD GLN A 31 12.245 -3.041 -3.050 1.00 0.00 C ATOM 500 OE1 GLN A 31 11.243 -2.984 -2.337 1.00 0.00 O ATOM 501 NE2 GLN A 31 13.466 -2.794 -2.592 1.00 0.00 N ATOM 0 H GLN A 31 8.573 -3.754 -3.430 1.00 0.00 H new ATOM 0 HA GLN A 31 9.933 -2.777 -5.864 1.00 0.00 H new ATOM 0 HB2 GLN A 31 10.772 -4.941 -3.917 1.00 0.00 H new ATOM 0 HB3 GLN A 31 11.248 -5.024 -5.602 1.00 0.00 H new ATOM 0 HG2 GLN A 31 13.061 -3.881 -4.842 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.021 -2.496 -5.108 1.00 0.00 H new ATOM 0 HE21 GLN A 31 14.268 -2.853 -3.220 1.00 0.00 H new ATOM 0 HE22 GLN A 31 13.603 -2.545 -1.612 1.00 0.00 H new ATOM 510 N ILE A 32 9.115 -4.861 -7.194 1.00 0.00 N ATOM 511 CA ILE A 32 8.316 -5.758 -8.019 1.00 0.00 C ATOM 512 C ILE A 32 8.427 -7.198 -7.530 1.00 0.00 C ATOM 513 O ILE A 32 9.520 -7.686 -7.240 1.00 0.00 O ATOM 514 CB ILE A 32 8.741 -5.687 -9.499 1.00 0.00 C ATOM 515 CG1 ILE A 32 8.742 -4.235 -9.978 1.00 0.00 C ATOM 516 CG2 ILE A 32 7.814 -6.533 -10.361 1.00 0.00 C ATOM 517 CD1 ILE A 32 9.656 -3.985 -11.158 1.00 0.00 C ATOM 0 H ILE A 32 9.952 -4.500 -7.652 1.00 0.00 H new ATOM 0 HA ILE A 32 7.280 -5.431 -7.934 1.00 0.00 H new ATOM 0 HB ILE A 32 9.752 -6.085 -9.591 1.00 0.00 H new ATOM 0 HG12 ILE A 32 7.726 -3.951 -10.250 1.00 0.00 H new ATOM 0 HG13 ILE A 32 9.043 -3.590 -9.153 1.00 0.00 H new ATOM 0 HG21 ILE A 32 8.129 -6.471 -11.403 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.856 -7.571 -10.030 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.793 -6.164 -10.268 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.604 -2.934 -11.442 1.00 0.00 H new ATOM 0 HD12 ILE A 32 10.681 -4.237 -10.884 1.00 0.00 H new ATOM 0 HD13 ILE A 32 9.342 -4.604 -11.999 1.00 0.00 H new ATOM 529 N GLY A 33 7.285 -7.874 -7.439 1.00 0.00 N ATOM 530 CA GLY A 33 7.271 -9.250 -6.982 1.00 0.00 C ATOM 531 C GLY A 33 6.907 -9.377 -5.514 1.00 0.00 C ATOM 532 O GLY A 33 6.722 -10.484 -5.007 1.00 0.00 O ATOM 0 H GLY A 33 6.369 -7.492 -7.674 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.559 -9.819 -7.579 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.253 -9.694 -7.148 1.00 0.00 H new ATOM 536 N ASP A 34 6.806 -8.243 -4.824 1.00 0.00 N ATOM 537 CA ASP A 34 6.465 -8.238 -3.407 1.00 0.00 C ATOM 538 C ASP A 34 4.968 -8.025 -3.204 1.00 0.00 C ATOM 539 O ASP A 34 4.333 -7.274 -3.943 1.00 0.00 O ATOM 540 CB ASP A 34 7.245 -7.142 -2.678 1.00 0.00 C ATOM 541 CG ASP A 34 8.697 -7.516 -2.455 1.00 0.00 C ATOM 542 OD1 ASP A 34 9.405 -7.763 -3.454 1.00 0.00 O ATOM 543 OD2 ASP A 34 9.127 -7.560 -1.283 1.00 0.00 O ATOM 0 H ASP A 34 6.956 -7.317 -5.225 1.00 0.00 H new ATOM 0 HA ASP A 34 6.736 -9.210 -2.994 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.195 -6.219 -3.256 1.00 0.00 H new ATOM 0 HB3 ASP A 34 6.772 -6.942 -1.716 1.00 0.00 H new ATOM 548 N THR A 35 4.413 -8.687 -2.195 1.00 0.00 N ATOM 549 CA THR A 35 2.993 -8.565 -1.890 1.00 0.00 C ATOM 550 C THR A 35 2.781 -7.652 -0.689 1.00 0.00 C ATOM 551 O THR A 35 3.482 -7.759 0.316 1.00 0.00 O ATOM 552 CB THR A 35 2.386 -9.941 -1.613 1.00 0.00 C ATOM 553 OG1 THR A 35 2.586 -10.808 -2.716 1.00 0.00 O ATOM 554 CG2 THR A 35 0.899 -9.891 -1.332 1.00 0.00 C ATOM 0 H THR A 35 4.925 -9.314 -1.574 1.00 0.00 H new ATOM 0 HA THR A 35 2.494 -8.128 -2.755 1.00 0.00 H new ATOM 0 HB THR A 35 2.896 -10.310 -0.723 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.192 -11.684 -2.519 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.530 -10.899 -1.144 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.715 -9.268 -0.457 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.380 -9.470 -2.193 1.00 0.00 H new ATOM 562 N VAL A 36 1.812 -6.748 -0.802 1.00 0.00 N ATOM 563 CA VAL A 36 1.516 -5.815 0.277 1.00 0.00 C ATOM 564 C VAL A 36 0.056 -5.904 0.704 1.00 0.00 C ATOM 565 O VAL A 36 -0.838 -6.057 -0.129 1.00 0.00 O ATOM 566 CB VAL A 36 1.829 -4.366 -0.136 1.00 0.00 C ATOM 567 CG1 VAL A 36 3.328 -4.164 -0.290 1.00 0.00 C ATOM 568 CG2 VAL A 36 1.100 -4.009 -1.423 1.00 0.00 C ATOM 0 H VAL A 36 1.221 -6.643 -1.627 1.00 0.00 H new ATOM 0 HA VAL A 36 2.152 -6.095 1.117 1.00 0.00 H new ATOM 0 HB VAL A 36 1.477 -3.700 0.652 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.528 -3.133 -0.582 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.823 -4.375 0.658 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.709 -4.839 -1.056 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.333 -2.981 -1.700 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.419 -4.681 -2.220 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.025 -4.109 -1.272 1.00 0.00 H new ATOM 578 N HIS A 37 -0.179 -5.800 2.007 1.00 0.00 N ATOM 579 CA HIS A 37 -1.531 -5.862 2.549 1.00 0.00 C ATOM 580 C HIS A 37 -2.072 -4.459 2.797 1.00 0.00 C ATOM 581 O HIS A 37 -1.633 -3.766 3.715 1.00 0.00 O ATOM 582 CB HIS A 37 -1.545 -6.666 3.851 1.00 0.00 C ATOM 583 CG HIS A 37 -2.916 -6.846 4.426 1.00 0.00 C ATOM 584 ND1 HIS A 37 -3.656 -5.807 4.951 1.00 0.00 N ATOM 585 CD2 HIS A 37 -3.683 -7.954 4.559 1.00 0.00 C ATOM 586 CE1 HIS A 37 -4.816 -6.269 5.382 1.00 0.00 C ATOM 587 NE2 HIS A 37 -4.857 -7.568 5.154 1.00 0.00 N ATOM 0 H HIS A 37 0.550 -5.672 2.708 1.00 0.00 H new ATOM 0 HA HIS A 37 -2.171 -6.359 1.820 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -1.104 -7.646 3.668 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -0.914 -6.165 4.585 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -3.419 -8.956 4.253 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.598 -5.683 5.843 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -5.636 -8.185 5.383 1.00 0.00 H new ATOM 596 N ILE A 38 -3.024 -4.044 1.968 1.00 0.00 N ATOM 597 CA ILE A 38 -3.623 -2.720 2.090 1.00 0.00 C ATOM 598 C ILE A 38 -4.376 -2.572 3.409 1.00 0.00 C ATOM 599 O ILE A 38 -5.399 -3.219 3.629 1.00 0.00 O ATOM 600 CB ILE A 38 -4.587 -2.429 0.921 1.00 0.00 C ATOM 601 CG1 ILE A 38 -3.877 -2.647 -0.418 1.00 0.00 C ATOM 602 CG2 ILE A 38 -5.130 -1.010 1.016 1.00 0.00 C ATOM 603 CD1 ILE A 38 -4.372 -3.860 -1.175 1.00 0.00 C ATOM 0 H ILE A 38 -3.398 -4.606 1.203 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.805 -2.000 2.063 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.428 -3.120 0.984 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.011 -1.762 -1.039 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.807 -2.752 -0.240 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.808 -0.823 0.183 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.668 -0.889 1.956 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -4.303 -0.301 0.977 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.825 -3.952 -2.113 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.213 -4.755 -0.573 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -5.436 -3.749 -1.385 1.00 0.00 H new ATOM 615 N LEU A 39 -3.863 -1.709 4.279 1.00 0.00 N ATOM 616 CA LEU A 39 -4.484 -1.463 5.576 1.00 0.00 C ATOM 617 C LEU A 39 -5.395 -0.240 5.513 1.00 0.00 C ATOM 618 O LEU A 39 -6.363 -0.133 6.265 1.00 0.00 O ATOM 619 CB LEU A 39 -3.406 -1.269 6.649 1.00 0.00 C ATOM 620 CG LEU A 39 -3.917 -0.904 8.047 1.00 0.00 C ATOM 621 CD1 LEU A 39 -4.295 0.569 8.116 1.00 0.00 C ATOM 622 CD2 LEU A 39 -5.100 -1.783 8.437 1.00 0.00 C ATOM 0 H LEU A 39 -3.016 -1.166 4.109 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.091 -2.329 5.839 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.824 -2.188 6.723 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.725 -0.486 6.316 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.112 -1.082 8.759 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.655 0.806 9.117 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.421 1.180 7.891 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.080 0.778 7.389 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.446 -1.506 9.433 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.909 -1.644 7.720 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -4.792 -2.829 8.438 1.00 0.00 H new ATOM 634 N GLU A 40 -5.076 0.682 4.608 1.00 0.00 N ATOM 635 CA GLU A 40 -5.862 1.899 4.442 1.00 0.00 C ATOM 636 C GLU A 40 -5.918 2.310 2.974 1.00 0.00 C ATOM 637 O GLU A 40 -5.070 1.911 2.180 1.00 0.00 O ATOM 638 CB GLU A 40 -5.266 3.028 5.284 1.00 0.00 C ATOM 639 CG GLU A 40 -6.156 3.463 6.437 1.00 0.00 C ATOM 640 CD GLU A 40 -5.365 4.000 7.613 1.00 0.00 C ATOM 641 OE1 GLU A 40 -4.597 4.966 7.422 1.00 0.00 O ATOM 642 OE2 GLU A 40 -5.513 3.454 8.727 1.00 0.00 O ATOM 0 H GLU A 40 -4.277 0.608 3.978 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.879 1.702 4.782 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.304 2.705 5.681 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.073 3.887 4.641 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.847 4.230 6.088 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.759 2.616 6.765 1.00 0.00 H new ATOM 649 N THR A 41 -6.922 3.110 2.618 1.00 0.00 N ATOM 650 CA THR A 41 -7.079 3.568 1.241 1.00 0.00 C ATOM 651 C THR A 41 -7.331 5.071 1.184 1.00 0.00 C ATOM 652 O THR A 41 -7.581 5.707 2.210 1.00 0.00 O ATOM 653 CB THR A 41 -8.233 2.832 0.560 1.00 0.00 C ATOM 654 OG1 THR A 41 -9.409 2.913 1.342 1.00 0.00 O ATOM 655 CG2 THR A 41 -7.948 1.366 0.310 1.00 0.00 C ATOM 0 H THR A 41 -7.635 3.452 3.262 1.00 0.00 H new ATOM 0 HA THR A 41 -6.150 3.350 0.714 1.00 0.00 H new ATOM 0 HB THR A 41 -8.362 3.328 -0.402 1.00 0.00 H new ATOM 0 HG1 THR A 41 -10.136 2.438 0.889 1.00 0.00 H new ATOM 0 HG21 THR A 41 -8.809 0.906 -0.175 1.00 0.00 H new ATOM 0 HG22 THR A 41 -7.074 1.270 -0.334 1.00 0.00 H new ATOM 0 HG23 THR A 41 -7.756 0.866 1.259 1.00 0.00 H new ATOM 663 N TYR A 42 -7.272 5.633 -0.022 1.00 0.00 N ATOM 664 CA TYR A 42 -7.502 7.062 -0.215 1.00 0.00 C ATOM 665 C TYR A 42 -7.404 7.446 -1.692 1.00 0.00 C ATOM 666 O TYR A 42 -6.940 8.534 -2.031 1.00 0.00 O ATOM 667 CB TYR A 42 -6.499 7.879 0.605 1.00 0.00 C ATOM 668 CG TYR A 42 -6.709 9.374 0.510 1.00 0.00 C ATOM 669 CD1 TYR A 42 -7.910 9.952 0.902 1.00 0.00 C ATOM 670 CD2 TYR A 42 -5.707 10.206 0.029 1.00 0.00 C ATOM 671 CE1 TYR A 42 -8.105 11.318 0.818 1.00 0.00 C ATOM 672 CE2 TYR A 42 -5.895 11.573 -0.058 1.00 0.00 C ATOM 673 CZ TYR A 42 -7.095 12.123 0.337 1.00 0.00 C ATOM 674 OH TYR A 42 -7.286 13.483 0.250 1.00 0.00 O ATOM 0 H TYR A 42 -7.067 5.120 -0.879 1.00 0.00 H new ATOM 0 HA TYR A 42 -8.512 7.286 0.129 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -6.567 7.577 1.650 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.490 7.641 0.269 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -8.704 9.324 1.278 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.765 9.778 -0.282 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -9.044 11.752 1.128 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -5.105 12.207 -0.434 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.477 13.905 -0.108 1.00 0.00 H new ATOM 684 N GLU A 43 -7.847 6.548 -2.570 1.00 0.00 N ATOM 685 CA GLU A 43 -7.808 6.799 -4.009 1.00 0.00 C ATOM 686 C GLU A 43 -6.413 7.226 -4.451 1.00 0.00 C ATOM 687 O GLU A 43 -6.057 8.403 -4.374 1.00 0.00 O ATOM 688 CB GLU A 43 -8.827 7.878 -4.385 1.00 0.00 C ATOM 689 CG GLU A 43 -10.232 7.339 -4.595 1.00 0.00 C ATOM 690 CD GLU A 43 -10.938 7.997 -5.766 1.00 0.00 C ATOM 691 OE1 GLU A 43 -10.924 9.244 -5.844 1.00 0.00 O ATOM 692 OE2 GLU A 43 -11.505 7.265 -6.603 1.00 0.00 O ATOM 0 H GLU A 43 -8.236 5.642 -2.311 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.062 5.871 -4.522 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.850 8.634 -3.600 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.497 8.376 -5.297 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.184 6.263 -4.762 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -10.817 7.495 -3.688 1.00 0.00 H new ATOM 699 N GLY A 44 -5.622 6.262 -4.908 1.00 0.00 N ATOM 700 CA GLY A 44 -4.271 6.558 -5.347 1.00 0.00 C ATOM 701 C GLY A 44 -3.353 6.866 -4.182 1.00 0.00 C ATOM 702 O GLY A 44 -2.391 7.622 -4.318 1.00 0.00 O ATOM 0 H GLY A 44 -5.892 5.281 -4.982 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.877 5.709 -5.905 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.289 7.408 -6.029 1.00 0.00 H new ATOM 706 N TRP A 45 -3.660 6.279 -3.032 1.00 0.00 N ATOM 707 CA TRP A 45 -2.874 6.485 -1.822 1.00 0.00 C ATOM 708 C TRP A 45 -3.341 5.522 -0.737 1.00 0.00 C ATOM 709 O TRP A 45 -4.276 5.821 0.007 1.00 0.00 O ATOM 710 CB TRP A 45 -3.029 7.932 -1.345 1.00 0.00 C ATOM 711 CG TRP A 45 -1.792 8.568 -0.763 1.00 0.00 C ATOM 712 CD1 TRP A 45 -1.748 9.777 -0.130 1.00 0.00 C ATOM 713 CD2 TRP A 45 -0.438 8.066 -0.751 1.00 0.00 C ATOM 714 NE1 TRP A 45 -0.469 10.064 0.268 1.00 0.00 N ATOM 715 CE2 TRP A 45 0.353 9.036 -0.099 1.00 0.00 C ATOM 716 CE3 TRP A 45 0.189 6.905 -1.223 1.00 0.00 C ATOM 717 CZ2 TRP A 45 1.723 8.879 0.091 1.00 0.00 C ATOM 718 CZ3 TRP A 45 1.549 6.755 -1.032 1.00 0.00 C ATOM 719 CH2 TRP A 45 2.303 7.738 -0.381 1.00 0.00 C ATOM 0 H TRP A 45 -4.455 5.651 -2.912 1.00 0.00 H new ATOM 0 HA TRP A 45 -1.822 6.294 -2.037 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -3.364 8.538 -2.187 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -3.819 7.964 -0.594 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -2.602 10.417 0.034 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -0.177 10.909 0.759 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -0.382 6.140 -1.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 2.307 9.635 0.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.039 5.863 -1.392 1.00 0.00 H new ATOM 0 HH2 TRP A 45 3.365 7.590 -0.250 1.00 0.00 H new ATOM 730 N TYR A 46 -2.704 4.358 -0.658 1.00 0.00 N ATOM 731 CA TYR A 46 -3.084 3.351 0.329 1.00 0.00 C ATOM 732 C TYR A 46 -1.933 3.038 1.278 1.00 0.00 C ATOM 733 O TYR A 46 -0.765 3.070 0.892 1.00 0.00 O ATOM 734 CB TYR A 46 -3.533 2.064 -0.369 1.00 0.00 C ATOM 735 CG TYR A 46 -4.424 2.282 -1.572 1.00 0.00 C ATOM 736 CD1 TYR A 46 -5.292 3.366 -1.640 1.00 0.00 C ATOM 737 CD2 TYR A 46 -4.401 1.394 -2.642 1.00 0.00 C ATOM 738 CE1 TYR A 46 -6.110 3.558 -2.739 1.00 0.00 C ATOM 739 CE2 TYR A 46 -5.213 1.581 -3.743 1.00 0.00 C ATOM 740 CZ TYR A 46 -6.067 2.664 -3.785 1.00 0.00 C ATOM 741 OH TYR A 46 -6.878 2.851 -4.882 1.00 0.00 O ATOM 0 H TYR A 46 -1.927 4.089 -1.261 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.910 3.759 0.911 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -2.649 1.508 -0.683 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.062 1.440 0.351 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -5.328 4.070 -0.821 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -3.736 0.543 -2.611 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.779 4.405 -2.776 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -5.180 0.883 -4.567 1.00 0.00 H new ATOM 0 HH TYR A 46 -6.723 2.132 -5.529 1.00 0.00 H new ATOM 751 N ARG A 47 -2.279 2.726 2.521 1.00 0.00 N ATOM 752 CA ARG A 47 -1.289 2.395 3.537 1.00 0.00 C ATOM 753 C ARG A 47 -1.413 0.929 3.941 1.00 0.00 C ATOM 754 O ARG A 47 -2.481 0.481 4.354 1.00 0.00 O ATOM 755 CB ARG A 47 -1.464 3.291 4.763 1.00 0.00 C ATOM 756 CG ARG A 47 -0.448 3.025 5.863 1.00 0.00 C ATOM 757 CD ARG A 47 -1.100 3.003 7.236 1.00 0.00 C ATOM 758 NE ARG A 47 -0.944 4.275 7.937 1.00 0.00 N ATOM 759 CZ ARG A 47 -1.079 4.418 9.252 1.00 0.00 C ATOM 760 NH1 ARG A 47 -1.377 3.372 10.015 1.00 0.00 N ATOM 761 NH2 ARG A 47 -0.917 5.611 9.810 1.00 0.00 N ATOM 0 H ARG A 47 -3.244 2.695 2.850 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.297 2.562 3.118 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.388 4.334 4.454 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.467 3.150 5.165 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.046 2.071 5.679 1.00 0.00 H new ATOM 0 HG3 ARG A 47 0.324 3.794 5.839 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -2.161 2.775 7.130 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.661 2.204 7.833 1.00 0.00 H new ATOM 0 HE ARG A 47 -0.718 5.102 7.385 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.504 2.452 9.593 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -1.479 3.489 11.023 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -0.689 6.419 9.230 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.021 5.720 10.819 1.00 0.00 H new ATOM 775 N GLY A 48 -0.317 0.189 3.816 1.00 0.00 N ATOM 776 CA GLY A 48 -0.334 -1.217 4.172 1.00 0.00 C ATOM 777 C GLY A 48 1.032 -1.736 4.567 1.00 0.00 C ATOM 778 O GLY A 48 2.000 -0.977 4.629 1.00 0.00 O ATOM 0 H GLY A 48 0.580 0.536 3.476 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.029 -1.370 4.998 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.708 -1.797 3.328 1.00 0.00 H new ATOM 782 N TYR A 49 1.113 -3.036 4.834 1.00 0.00 N ATOM 783 CA TYR A 49 2.372 -3.660 5.225 1.00 0.00 C ATOM 784 C TYR A 49 2.719 -4.818 4.295 1.00 0.00 C ATOM 785 O TYR A 49 1.844 -5.584 3.890 1.00 0.00 O ATOM 786 CB TYR A 49 2.292 -4.156 6.670 1.00 0.00 C ATOM 787 CG TYR A 49 1.158 -5.128 6.915 1.00 0.00 C ATOM 788 CD1 TYR A 49 -0.113 -4.674 7.240 1.00 0.00 C ATOM 789 CD2 TYR A 49 1.362 -6.500 6.821 1.00 0.00 C ATOM 790 CE1 TYR A 49 -1.150 -5.559 7.465 1.00 0.00 C ATOM 791 CE2 TYR A 49 0.329 -7.390 7.044 1.00 0.00 C ATOM 792 CZ TYR A 49 -0.924 -6.916 7.365 1.00 0.00 C ATOM 793 OH TYR A 49 -1.955 -7.799 7.588 1.00 0.00 O ATOM 0 H TYR A 49 0.321 -3.678 4.787 1.00 0.00 H new ATOM 0 HA TYR A 49 3.159 -2.910 5.149 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.234 -4.636 6.933 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.175 -3.299 7.333 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.294 -3.612 7.318 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.343 -6.876 6.570 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -2.133 -5.190 7.718 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.503 -8.453 6.967 1.00 0.00 H new ATOM 0 HH TYR A 49 -1.630 -8.717 7.477 1.00 0.00 H new ATOM 803 N THR A 50 3.999 -4.938 3.961 1.00 0.00 N ATOM 804 CA THR A 50 4.461 -6.004 3.079 1.00 0.00 C ATOM 805 C THR A 50 4.457 -7.348 3.803 1.00 0.00 C ATOM 806 O THR A 50 4.676 -7.412 5.012 1.00 0.00 O ATOM 807 CB THR A 50 5.868 -5.693 2.557 1.00 0.00 C ATOM 808 OG1 THR A 50 6.475 -4.665 3.323 1.00 0.00 O ATOM 809 CG2 THR A 50 5.886 -5.259 1.106 1.00 0.00 C ATOM 0 H THR A 50 4.735 -4.311 4.287 1.00 0.00 H new ATOM 0 HA THR A 50 3.776 -6.065 2.234 1.00 0.00 H new ATOM 0 HB THR A 50 6.421 -6.628 2.646 1.00 0.00 H new ATOM 0 HG1 THR A 50 6.126 -3.795 3.038 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.912 -5.054 0.800 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.473 -6.053 0.484 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.286 -4.357 0.989 1.00 0.00 H new ATOM 817 N LEU A 51 4.204 -8.416 3.055 1.00 0.00 N ATOM 818 CA LEU A 51 4.171 -9.759 3.625 1.00 0.00 C ATOM 819 C LEU A 51 5.499 -10.098 4.297 1.00 0.00 C ATOM 820 O LEU A 51 5.539 -10.854 5.267 1.00 0.00 O ATOM 821 CB LEU A 51 3.853 -10.789 2.540 1.00 0.00 C ATOM 822 CG LEU A 51 2.374 -11.160 2.412 1.00 0.00 C ATOM 823 CD1 LEU A 51 1.852 -11.732 3.720 1.00 0.00 C ATOM 824 CD2 LEU A 51 1.556 -9.947 1.995 1.00 0.00 C ATOM 0 H LEU A 51 4.019 -8.379 2.053 1.00 0.00 H new ATOM 0 HA LEU A 51 3.386 -9.787 4.381 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.199 -10.403 1.581 1.00 0.00 H new ATOM 0 HB3 LEU A 51 4.423 -11.696 2.743 1.00 0.00 H new ATOM 0 HG LEU A 51 2.276 -11.924 1.641 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.799 -11.990 3.610 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.419 -12.626 3.978 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.963 -10.991 4.511 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.506 -10.228 1.909 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.661 -9.162 2.744 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.914 -9.580 1.033 1.00 0.00 H new ATOM 836 N ARG A 52 6.582 -9.535 3.772 1.00 0.00 N ATOM 837 CA ARG A 52 7.912 -9.778 4.320 1.00 0.00 C ATOM 838 C ARG A 52 8.160 -8.908 5.548 1.00 0.00 C ATOM 839 O ARG A 52 8.665 -9.384 6.565 1.00 0.00 O ATOM 840 CB ARG A 52 8.981 -9.502 3.260 1.00 0.00 C ATOM 841 CG ARG A 52 8.775 -10.283 1.973 1.00 0.00 C ATOM 842 CD ARG A 52 9.992 -10.193 1.064 1.00 0.00 C ATOM 843 NE ARG A 52 10.341 -11.490 0.487 1.00 0.00 N ATOM 844 CZ ARG A 52 9.562 -12.157 -0.363 1.00 0.00 C ATOM 845 NH1 ARG A 52 8.392 -11.652 -0.736 1.00 0.00 N ATOM 846 NH2 ARG A 52 9.954 -13.330 -0.840 1.00 0.00 N ATOM 0 H ARG A 52 6.565 -8.908 2.968 1.00 0.00 H new ATOM 0 HA ARG A 52 7.970 -10.824 4.620 1.00 0.00 H new ATOM 0 HB2 ARG A 52 8.988 -8.436 3.032 1.00 0.00 H new ATOM 0 HB3 ARG A 52 9.960 -9.746 3.671 1.00 0.00 H new ATOM 0 HG2 ARG A 52 8.572 -11.328 2.209 1.00 0.00 H new ATOM 0 HG3 ARG A 52 7.900 -9.899 1.449 1.00 0.00 H new ATOM 0 HD2 ARG A 52 9.794 -9.481 0.263 1.00 0.00 H new ATOM 0 HD3 ARG A 52 10.840 -9.808 1.630 1.00 0.00 H new ATOM 0 HE ARG A 52 11.233 -11.909 0.751 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.086 -10.750 -0.371 1.00 0.00 H new ATOM 0 HH12 ARG A 52 7.799 -12.166 -1.387 1.00 0.00 H new ATOM 0 HH21 ARG A 52 10.852 -13.722 -0.556 1.00 0.00 H new ATOM 0 HH22 ARG A 52 9.358 -13.841 -1.491 1.00 0.00 H new ATOM 860 N LYS A 53 7.804 -7.632 5.447 1.00 0.00 N ATOM 861 CA LYS A 53 7.987 -6.698 6.550 1.00 0.00 C ATOM 862 C LYS A 53 6.647 -6.313 7.166 1.00 0.00 C ATOM 863 O LYS A 53 6.073 -5.276 6.832 1.00 0.00 O ATOM 864 CB LYS A 53 8.718 -5.444 6.067 1.00 0.00 C ATOM 865 CG LYS A 53 10.047 -5.737 5.390 1.00 0.00 C ATOM 866 CD LYS A 53 9.921 -5.709 3.875 1.00 0.00 C ATOM 867 CE LYS A 53 11.089 -4.981 3.231 1.00 0.00 C ATOM 868 NZ LYS A 53 12.279 -5.862 3.081 1.00 0.00 N ATOM 0 H LYS A 53 7.387 -7.221 4.612 1.00 0.00 H new ATOM 0 HA LYS A 53 8.589 -7.191 7.314 1.00 0.00 H new ATOM 0 HB2 LYS A 53 8.076 -4.905 5.370 1.00 0.00 H new ATOM 0 HB3 LYS A 53 8.891 -4.784 6.917 1.00 0.00 H new ATOM 0 HG2 LYS A 53 10.788 -5.003 5.708 1.00 0.00 H new ATOM 0 HG3 LYS A 53 10.410 -6.714 5.708 1.00 0.00 H new ATOM 0 HD2 LYS A 53 9.873 -6.729 3.494 1.00 0.00 H new ATOM 0 HD3 LYS A 53 8.988 -5.220 3.596 1.00 0.00 H new ATOM 0 HE2 LYS A 53 10.788 -4.608 2.252 1.00 0.00 H new ATOM 0 HE3 LYS A 53 11.354 -4.114 3.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 13.053 -5.327 2.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 12.582 -6.198 4.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.034 -6.677 2.483 1.00 0.00 H new ATOM 882 N LYS A 54 6.151 -7.155 8.067 1.00 0.00 N ATOM 883 CA LYS A 54 4.878 -6.903 8.730 1.00 0.00 C ATOM 884 C LYS A 54 5.016 -5.798 9.771 1.00 0.00 C ATOM 885 O LYS A 54 4.073 -5.046 10.021 1.00 0.00 O ATOM 886 CB LYS A 54 4.362 -8.181 9.394 1.00 0.00 C ATOM 887 CG LYS A 54 4.385 -9.394 8.477 1.00 0.00 C ATOM 888 CD LYS A 54 3.725 -10.597 9.131 1.00 0.00 C ATOM 889 CE LYS A 54 2.221 -10.599 8.905 1.00 0.00 C ATOM 890 NZ LYS A 54 1.685 -11.978 8.740 1.00 0.00 N ATOM 0 H LYS A 54 6.612 -8.018 8.354 1.00 0.00 H new ATOM 0 HA LYS A 54 4.162 -6.579 7.974 1.00 0.00 H new ATOM 0 HB2 LYS A 54 4.966 -8.391 10.277 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.341 -8.015 9.738 1.00 0.00 H new ATOM 0 HG2 LYS A 54 3.871 -9.157 7.545 1.00 0.00 H new ATOM 0 HG3 LYS A 54 5.416 -9.638 8.220 1.00 0.00 H new ATOM 0 HD2 LYS A 54 4.156 -11.514 8.728 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.933 -10.591 10.201 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.727 -10.116 9.748 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.987 -10.010 8.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 0.657 -11.935 8.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.137 -12.431 7.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 1.886 -12.533 9.596 1.00 0.00 H new ATOM 904 N SER A 55 6.196 -5.705 10.376 1.00 0.00 N ATOM 905 CA SER A 55 6.456 -4.691 11.392 1.00 0.00 C ATOM 906 C SER A 55 6.563 -3.305 10.764 1.00 0.00 C ATOM 907 O SER A 55 6.039 -2.328 11.300 1.00 0.00 O ATOM 908 CB SER A 55 7.743 -5.021 12.151 1.00 0.00 C ATOM 909 OG SER A 55 7.902 -4.174 13.276 1.00 0.00 O ATOM 0 H SER A 55 6.987 -6.319 10.181 1.00 0.00 H new ATOM 0 HA SER A 55 5.619 -4.689 12.091 1.00 0.00 H new ATOM 0 HB2 SER A 55 7.721 -6.061 12.475 1.00 0.00 H new ATOM 0 HB3 SER A 55 8.600 -4.912 11.486 1.00 0.00 H new ATOM 0 HG SER A 55 8.731 -4.406 13.745 1.00 0.00 H new ATOM 915 N LYS A 56 7.245 -3.228 9.625 1.00 0.00 N ATOM 916 CA LYS A 56 7.420 -1.960 8.925 1.00 0.00 C ATOM 917 C LYS A 56 6.202 -1.640 8.064 1.00 0.00 C ATOM 918 O LYS A 56 5.872 -2.382 7.138 1.00 0.00 O ATOM 919 CB LYS A 56 8.678 -2.003 8.055 1.00 0.00 C ATOM 920 CG LYS A 56 9.445 -0.690 8.030 1.00 0.00 C ATOM 921 CD LYS A 56 10.104 -0.405 9.370 1.00 0.00 C ATOM 922 CE LYS A 56 10.447 1.069 9.518 1.00 0.00 C ATOM 923 NZ LYS A 56 11.516 1.488 8.569 1.00 0.00 N ATOM 0 H LYS A 56 7.685 -4.027 9.168 1.00 0.00 H new ATOM 0 HA LYS A 56 7.530 -1.174 9.672 1.00 0.00 H new ATOM 0 HB2 LYS A 56 9.336 -2.792 8.420 1.00 0.00 H new ATOM 0 HB3 LYS A 56 8.396 -2.269 7.036 1.00 0.00 H new ATOM 0 HG2 LYS A 56 10.205 -0.726 7.250 1.00 0.00 H new ATOM 0 HG3 LYS A 56 8.766 0.124 7.776 1.00 0.00 H new ATOM 0 HD2 LYS A 56 9.437 -0.707 10.177 1.00 0.00 H new ATOM 0 HD3 LYS A 56 11.011 -1.002 9.466 1.00 0.00 H new ATOM 0 HE2 LYS A 56 9.553 1.669 9.346 1.00 0.00 H new ATOM 0 HE3 LYS A 56 10.771 1.266 10.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 11.721 2.499 8.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 12.377 0.934 8.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 11.197 1.324 7.593 1.00 0.00 H new ATOM 937 N LYS A 57 5.539 -0.530 8.373 1.00 0.00 N ATOM 938 CA LYS A 57 4.359 -0.109 7.628 1.00 0.00 C ATOM 939 C LYS A 57 4.660 1.127 6.787 1.00 0.00 C ATOM 940 O LYS A 57 5.530 1.927 7.132 1.00 0.00 O ATOM 941 CB LYS A 57 3.201 0.179 8.585 1.00 0.00 C ATOM 942 CG LYS A 57 1.845 -0.243 8.042 1.00 0.00 C ATOM 943 CD LYS A 57 0.749 -0.061 9.082 1.00 0.00 C ATOM 944 CE LYS A 57 0.602 -1.293 9.960 1.00 0.00 C ATOM 945 NZ LYS A 57 -0.610 -2.084 9.612 1.00 0.00 N ATOM 0 H LYS A 57 5.800 0.095 9.136 1.00 0.00 H new ATOM 0 HA LYS A 57 4.073 -0.921 6.959 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.382 -0.337 9.528 1.00 0.00 H new ATOM 0 HB3 LYS A 57 3.179 1.246 8.805 1.00 0.00 H new ATOM 0 HG2 LYS A 57 1.608 0.344 7.155 1.00 0.00 H new ATOM 0 HG3 LYS A 57 1.885 -1.287 7.732 1.00 0.00 H new ATOM 0 HD2 LYS A 57 0.977 0.805 9.704 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.197 0.145 8.582 1.00 0.00 H new ATOM 0 HE2 LYS A 57 1.487 -1.921 9.855 1.00 0.00 H new ATOM 0 HE3 LYS A 57 0.549 -0.989 11.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -0.521 -3.044 10.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.452 -1.624 10.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.705 -2.137 8.578 1.00 0.00 H new ATOM 959 N GLY A 58 3.938 1.277 5.682 1.00 0.00 N ATOM 960 CA GLY A 58 4.144 2.419 4.812 1.00 0.00 C ATOM 961 C GLY A 58 2.953 2.689 3.914 1.00 0.00 C ATOM 962 O GLY A 58 1.879 2.117 4.108 1.00 0.00 O ATOM 0 H GLY A 58 3.214 0.628 5.374 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.345 3.302 5.419 1.00 0.00 H new ATOM 0 HA3 GLY A 58 5.027 2.248 4.197 1.00 0.00 H new ATOM 966 N ILE A 59 3.142 3.560 2.929 1.00 0.00 N ATOM 967 CA ILE A 59 2.075 3.906 1.997 1.00 0.00 C ATOM 968 C ILE A 59 2.555 3.792 0.554 1.00 0.00 C ATOM 969 O ILE A 59 3.749 3.898 0.276 1.00 0.00 O ATOM 970 CB ILE A 59 1.549 5.332 2.253 1.00 0.00 C ATOM 971 CG1 ILE A 59 2.720 6.312 2.393 1.00 0.00 C ATOM 972 CG2 ILE A 59 0.673 5.358 3.499 1.00 0.00 C ATOM 973 CD1 ILE A 59 2.298 7.718 2.758 1.00 0.00 C ATOM 0 H ILE A 59 4.025 4.040 2.755 1.00 0.00 H new ATOM 0 HA ILE A 59 1.262 3.199 2.160 1.00 0.00 H new ATOM 0 HB ILE A 59 0.942 5.640 1.402 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.405 5.939 3.154 1.00 0.00 H new ATOM 0 HG13 ILE A 59 3.272 6.341 1.454 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.309 6.372 3.667 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.174 4.686 3.362 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.257 5.035 4.361 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.180 8.353 2.839 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.637 8.112 1.986 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.772 7.704 3.713 1.00 0.00 H new ATOM 985 N PHE A 60 1.617 3.572 -0.361 1.00 0.00 N ATOM 986 CA PHE A 60 1.945 3.439 -1.776 1.00 0.00 C ATOM 987 C PHE A 60 0.746 3.792 -2.652 1.00 0.00 C ATOM 988 O PHE A 60 -0.403 3.648 -2.232 1.00 0.00 O ATOM 989 CB PHE A 60 2.406 2.012 -2.078 1.00 0.00 C ATOM 990 CG PHE A 60 1.423 0.960 -1.649 1.00 0.00 C ATOM 991 CD1 PHE A 60 0.185 0.854 -2.264 1.00 0.00 C ATOM 992 CD2 PHE A 60 1.735 0.075 -0.629 1.00 0.00 C ATOM 993 CE1 PHE A 60 -0.720 -0.111 -1.870 1.00 0.00 C ATOM 994 CE2 PHE A 60 0.832 -0.893 -0.232 1.00 0.00 C ATOM 995 CZ PHE A 60 -0.397 -0.986 -0.854 1.00 0.00 C ATOM 0 H PHE A 60 0.624 3.482 -0.148 1.00 0.00 H new ATOM 0 HA PHE A 60 2.753 4.135 -2.002 1.00 0.00 H new ATOM 0 HB2 PHE A 60 2.585 1.916 -3.149 1.00 0.00 H new ATOM 0 HB3 PHE A 60 3.358 1.833 -1.579 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -0.075 1.535 -3.061 1.00 0.00 H new ATOM 0 HD2 PHE A 60 2.695 0.143 -0.139 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -1.681 -0.181 -2.357 1.00 0.00 H new ATOM 0 HE2 PHE A 60 1.088 -1.576 0.564 1.00 0.00 H new ATOM 0 HZ PHE A 60 -1.104 -1.742 -0.546 1.00 0.00 H new ATOM 1005 N PRO A 61 0.996 4.257 -3.887 1.00 0.00 N ATOM 1006 CA PRO A 61 -0.067 4.626 -4.821 1.00 0.00 C ATOM 1007 C PRO A 61 -0.677 3.412 -5.515 1.00 0.00 C ATOM 1008 O PRO A 61 0.012 2.430 -5.790 1.00 0.00 O ATOM 1009 CB PRO A 61 0.659 5.511 -5.830 1.00 0.00 C ATOM 1010 CG PRO A 61 2.048 4.976 -5.862 1.00 0.00 C ATOM 1011 CD PRO A 61 2.337 4.460 -4.474 1.00 0.00 C ATOM 0 HA PRO A 61 -0.905 5.114 -4.323 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.191 5.459 -6.813 1.00 0.00 H new ATOM 0 HB3 PRO A 61 0.643 6.557 -5.524 1.00 0.00 H new ATOM 0 HG2 PRO A 61 2.140 4.179 -6.600 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.758 5.754 -6.143 1.00 0.00 H new ATOM 0 HD2 PRO A 61 2.906 3.531 -4.503 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.923 5.174 -3.896 1.00 0.00 H new ATOM 1019 N ALA A 62 -1.974 3.490 -5.794 1.00 0.00 N ATOM 1020 CA ALA A 62 -2.690 2.404 -6.457 1.00 0.00 C ATOM 1021 C ALA A 62 -2.258 2.244 -7.915 1.00 0.00 C ATOM 1022 O ALA A 62 -2.637 1.280 -8.579 1.00 0.00 O ATOM 1023 CB ALA A 62 -4.190 2.644 -6.379 1.00 0.00 C ATOM 0 H ALA A 62 -2.554 4.298 -5.570 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.442 1.479 -5.937 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.715 1.829 -6.876 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.497 2.690 -5.334 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.434 3.586 -6.871 1.00 0.00 H new ATOM 1029 N SER A 63 -1.479 3.201 -8.414 1.00 0.00 N ATOM 1030 CA SER A 63 -1.014 3.175 -9.798 1.00 0.00 C ATOM 1031 C SER A 63 -0.413 1.821 -10.179 1.00 0.00 C ATOM 1032 O SER A 63 -0.389 1.460 -11.356 1.00 0.00 O ATOM 1033 CB SER A 63 0.021 4.279 -10.024 1.00 0.00 C ATOM 1034 OG SER A 63 -0.438 5.520 -9.516 1.00 0.00 O ATOM 0 H SER A 63 -1.156 4.007 -7.878 1.00 0.00 H new ATOM 0 HA SER A 63 -1.882 3.344 -10.435 1.00 0.00 H new ATOM 0 HB2 SER A 63 0.958 4.008 -9.538 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.230 4.373 -11.090 1.00 0.00 H new ATOM 0 HG SER A 63 0.242 6.209 -9.671 1.00 0.00 H new ATOM 1040 N TYR A 64 0.076 1.074 -9.192 1.00 0.00 N ATOM 1041 CA TYR A 64 0.674 -0.230 -9.465 1.00 0.00 C ATOM 1042 C TYR A 64 0.272 -1.270 -8.423 1.00 0.00 C ATOM 1043 O TYR A 64 1.060 -2.154 -8.083 1.00 0.00 O ATOM 1044 CB TYR A 64 2.199 -0.116 -9.527 1.00 0.00 C ATOM 1045 CG TYR A 64 2.824 0.449 -8.271 1.00 0.00 C ATOM 1046 CD1 TYR A 64 3.133 -0.374 -7.196 1.00 0.00 C ATOM 1047 CD2 TYR A 64 3.110 1.804 -8.163 1.00 0.00 C ATOM 1048 CE1 TYR A 64 3.708 0.137 -6.049 1.00 0.00 C ATOM 1049 CE2 TYR A 64 3.685 2.323 -7.019 1.00 0.00 C ATOM 1050 CZ TYR A 64 3.983 1.487 -5.964 1.00 0.00 C ATOM 1051 OH TYR A 64 4.557 2.000 -4.824 1.00 0.00 O ATOM 0 H TYR A 64 0.071 1.344 -8.209 1.00 0.00 H new ATOM 0 HA TYR A 64 0.297 -0.563 -10.432 1.00 0.00 H new ATOM 0 HB2 TYR A 64 2.620 -1.103 -9.718 1.00 0.00 H new ATOM 0 HB3 TYR A 64 2.472 0.515 -10.372 1.00 0.00 H new ATOM 0 HD1 TYR A 64 2.920 -1.431 -7.258 1.00 0.00 H new ATOM 0 HD2 TYR A 64 2.879 2.463 -8.987 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.942 -0.517 -5.222 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.900 3.379 -6.951 1.00 0.00 H new ATOM 0 HH TYR A 64 4.903 2.899 -5.008 1.00 0.00 H new ATOM 1061 N ILE A 65 -0.955 -1.175 -7.922 1.00 0.00 N ATOM 1062 CA ILE A 65 -1.440 -2.125 -6.928 1.00 0.00 C ATOM 1063 C ILE A 65 -2.551 -3.001 -7.498 1.00 0.00 C ATOM 1064 O ILE A 65 -3.510 -2.503 -8.085 1.00 0.00 O ATOM 1065 CB ILE A 65 -1.962 -1.415 -5.665 1.00 0.00 C ATOM 1066 CG1 ILE A 65 -0.939 -0.397 -5.164 1.00 0.00 C ATOM 1067 CG2 ILE A 65 -2.277 -2.433 -4.579 1.00 0.00 C ATOM 1068 CD1 ILE A 65 0.421 -0.996 -4.878 1.00 0.00 C ATOM 0 H ILE A 65 -1.628 -0.455 -8.186 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.589 -2.749 -6.655 1.00 0.00 H new ATOM 0 HB ILE A 65 -2.880 -0.884 -5.919 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -0.830 0.392 -5.908 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.319 0.071 -4.256 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -2.645 -1.917 -3.692 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -3.039 -3.125 -4.939 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -1.373 -2.988 -4.327 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.096 -0.215 -4.526 1.00 0.00 H new ATOM 0 HD12 ILE A 65 0.326 -1.766 -4.112 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.822 -1.439 -5.789 1.00 0.00 H new ATOM 1080 N HIS A 66 -2.412 -4.311 -7.316 1.00 0.00 N ATOM 1081 CA HIS A 66 -3.402 -5.261 -7.809 1.00 0.00 C ATOM 1082 C HIS A 66 -3.881 -6.171 -6.681 1.00 0.00 C ATOM 1083 O HIS A 66 -3.077 -6.711 -5.923 1.00 0.00 O ATOM 1084 CB HIS A 66 -2.814 -6.101 -8.944 1.00 0.00 C ATOM 1085 CG HIS A 66 -3.835 -6.913 -9.679 1.00 0.00 C ATOM 1086 ND1 HIS A 66 -4.113 -6.739 -11.019 1.00 0.00 N ATOM 1087 CD2 HIS A 66 -4.648 -7.909 -9.253 1.00 0.00 C ATOM 1088 CE1 HIS A 66 -5.052 -7.593 -11.385 1.00 0.00 C ATOM 1089 NE2 HIS A 66 -5.393 -8.315 -10.333 1.00 0.00 N ATOM 0 H HIS A 66 -1.623 -4.738 -6.831 1.00 0.00 H new ATOM 0 HA HIS A 66 -4.255 -4.699 -8.190 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.310 -5.441 -9.650 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -2.056 -6.769 -8.535 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -4.701 -8.309 -8.251 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -5.470 -7.685 -12.377 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -6.096 -9.054 -10.324 1.00 0.00 H new ATOM 1098 N LEU A 67 -5.196 -6.335 -6.578 1.00 0.00 N ATOM 1099 CA LEU A 67 -5.779 -7.177 -5.541 1.00 0.00 C ATOM 1100 C LEU A 67 -5.757 -8.646 -5.955 1.00 0.00 C ATOM 1101 O LEU A 67 -6.375 -9.030 -6.947 1.00 0.00 O ATOM 1102 CB LEU A 67 -7.216 -6.739 -5.245 1.00 0.00 C ATOM 1103 CG LEU A 67 -7.365 -5.310 -4.719 1.00 0.00 C ATOM 1104 CD1 LEU A 67 -6.420 -5.067 -3.551 1.00 0.00 C ATOM 1105 CD2 LEU A 67 -7.112 -4.303 -5.830 1.00 0.00 C ATOM 0 H LEU A 67 -5.876 -5.897 -7.199 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.179 -7.064 -4.638 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -7.804 -6.837 -6.158 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -7.645 -7.425 -4.514 1.00 0.00 H new ATOM 0 HG LEU A 67 -8.387 -5.180 -4.364 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -6.541 -4.045 -3.191 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -6.650 -5.765 -2.746 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -5.391 -5.217 -3.878 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -7.222 -3.292 -5.437 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -6.101 -4.434 -6.216 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -7.831 -4.460 -6.634 1.00 0.00 H new ATOM 1117 N LYS A 68 -5.040 -9.461 -5.188 1.00 0.00 N ATOM 1118 CA LYS A 68 -4.936 -10.886 -5.474 1.00 0.00 C ATOM 1119 C LYS A 68 -6.225 -11.612 -5.105 1.00 0.00 C ATOM 1120 O LYS A 68 -7.175 -11.001 -4.614 1.00 0.00 O ATOM 1121 CB LYS A 68 -3.758 -11.496 -4.712 1.00 0.00 C ATOM 1122 CG LYS A 68 -2.406 -11.204 -5.343 1.00 0.00 C ATOM 1123 CD LYS A 68 -2.326 -11.736 -6.765 1.00 0.00 C ATOM 1124 CE LYS A 68 -1.010 -12.450 -7.021 1.00 0.00 C ATOM 1125 NZ LYS A 68 -1.070 -13.886 -6.633 1.00 0.00 N ATOM 0 H LYS A 68 -4.522 -9.158 -4.363 1.00 0.00 H new ATOM 0 HA LYS A 68 -4.768 -11.004 -6.545 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -3.762 -11.117 -3.690 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.895 -12.576 -4.652 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -2.230 -10.128 -5.346 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -1.617 -11.655 -4.740 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -3.154 -12.422 -6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -2.436 -10.912 -7.469 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -0.754 -12.370 -8.077 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.215 -11.956 -6.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -0.152 -14.336 -6.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -1.289 -13.963 -5.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -1.811 -14.364 -7.184 1.00 0.00 H new