USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 353 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 Single : A 19 SER OG : rot 38:sc= 0.0338 USER MOD Single : A 24 LYS NZ :NH3+ 145:sc= 0.544 (180deg=0.0761) USER MOD Single : A 28 ASN : amide:sc= -3.33! K(o=-3.3!,f=-0.35) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -72:sc= -0.534! USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -1.89! K(o=-1.9!,f=-0.015) USER MOD Single : A 45 ASN : amide:sc= -0.186 K(o=-0.19,f=-0.91) USER MOD Single : A 46 ASN : amide:sc= -0.039 K(o=-0.039,f=-1.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 159:sc= -0.0575 (180deg=-0.612) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.915 3.384 -4.291 1.00 0.49 N ATOM 274 CA SER A 19 4.820 2.434 -4.635 1.00 0.33 C ATOM 275 C SER A 19 3.916 2.212 -3.420 1.00 0.29 C ATOM 276 O SER A 19 2.710 2.130 -3.541 1.00 0.28 O ATOM 277 CB SER A 19 5.424 1.099 -5.067 1.00 0.41 C ATOM 278 OG SER A 19 6.149 1.281 -6.276 1.00 0.80 O ATOM 0 HA SER A 19 4.228 2.852 -5.449 1.00 0.33 H new ATOM 0 HB2 SER A 19 6.083 0.716 -4.288 1.00 0.41 H new ATOM 0 HB3 SER A 19 4.636 0.359 -5.210 1.00 0.41 H new ATOM 0 HG SER A 19 6.613 2.144 -6.252 1.00 0.80 H new ATOM 284 N LEU A 20 4.482 2.108 -2.249 1.00 0.31 N ATOM 285 CA LEU A 20 3.639 1.885 -1.039 1.00 0.32 C ATOM 286 C LEU A 20 2.660 3.049 -0.879 1.00 0.25 C ATOM 287 O LEU A 20 1.475 2.852 -0.700 1.00 0.23 O ATOM 288 CB LEU A 20 4.537 1.806 0.211 1.00 0.41 C ATOM 289 CG LEU A 20 5.282 0.455 0.308 1.00 0.45 C ATOM 290 CD1 LEU A 20 4.370 -0.608 0.932 1.00 0.99 C ATOM 291 CD2 LEU A 20 5.765 -0.021 -1.073 1.00 1.09 C ATOM 0 H LEU A 20 5.486 2.167 -2.077 1.00 0.31 H new ATOM 0 HA LEU A 20 3.088 0.952 -1.152 1.00 0.32 H new ATOM 0 HB2 LEU A 20 5.263 2.619 0.187 1.00 0.41 H new ATOM 0 HB3 LEU A 20 3.928 1.949 1.104 1.00 0.41 H new ATOM 0 HG LEU A 20 6.156 0.602 0.942 1.00 0.45 H new ATOM 0 HD11 LEU A 20 4.906 -1.555 0.995 1.00 0.99 H new ATOM 0 HD12 LEU A 20 4.073 -0.291 1.932 1.00 0.99 H new ATOM 0 HD13 LEU A 20 3.482 -0.734 0.313 1.00 0.99 H new ATOM 0 HD21 LEU A 20 6.285 -0.973 -0.968 1.00 1.09 H new ATOM 0 HD22 LEU A 20 4.908 -0.146 -1.735 1.00 1.09 H new ATOM 0 HD23 LEU A 20 6.445 0.719 -1.495 1.00 1.09 H new ATOM 303 N ALA A 21 3.140 4.258 -0.934 1.00 0.24 N ATOM 304 CA ALA A 21 2.229 5.420 -0.777 1.00 0.22 C ATOM 305 C ALA A 21 1.172 5.405 -1.880 1.00 0.18 C ATOM 306 O ALA A 21 -0.007 5.525 -1.622 1.00 0.19 O ATOM 307 CB ALA A 21 3.035 6.718 -0.861 1.00 0.27 C ATOM 0 H ALA A 21 4.122 4.490 -1.081 1.00 0.24 H new ATOM 0 HA ALA A 21 1.736 5.359 0.193 1.00 0.22 H new ATOM 0 HB1 ALA A 21 2.365 7.570 -0.746 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.783 6.734 -0.068 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.532 6.776 -1.829 1.00 0.27 H new ATOM 313 N GLU A 22 1.583 5.264 -3.109 1.00 0.18 N ATOM 314 CA GLU A 22 0.596 5.250 -4.222 1.00 0.19 C ATOM 315 C GLU A 22 -0.335 4.046 -4.069 1.00 0.18 C ATOM 316 O GLU A 22 -1.523 4.134 -4.307 1.00 0.21 O ATOM 317 CB GLU A 22 1.335 5.147 -5.556 1.00 0.24 C ATOM 318 CG GLU A 22 0.338 5.298 -6.705 1.00 0.50 C ATOM 319 CD GLU A 22 1.079 5.194 -8.039 1.00 0.68 C ATOM 320 OE1 GLU A 22 1.517 6.218 -8.534 1.00 1.27 O ATOM 321 OE2 GLU A 22 1.198 4.087 -8.541 1.00 1.15 O ATOM 0 H GLU A 22 2.558 5.158 -3.390 1.00 0.18 H new ATOM 0 HA GLU A 22 0.011 6.169 -4.195 1.00 0.19 H new ATOM 0 HB2 GLU A 22 2.100 5.921 -5.621 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.846 4.187 -5.628 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.427 4.525 -6.641 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.172 6.258 -6.634 1.00 0.50 H new ATOM 328 N ALA A 23 0.196 2.919 -3.681 1.00 0.18 N ATOM 329 CA ALA A 23 -0.661 1.712 -3.524 1.00 0.19 C ATOM 330 C ALA A 23 -1.745 1.991 -2.483 1.00 0.15 C ATOM 331 O ALA A 23 -2.896 1.649 -2.667 1.00 0.16 O ATOM 332 CB ALA A 23 0.197 0.532 -3.063 1.00 0.23 C ATOM 0 H ALA A 23 1.184 2.783 -3.467 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.127 1.470 -4.479 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.431 -0.352 -2.948 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.971 0.333 -3.804 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.663 0.772 -2.108 1.00 0.23 H new ATOM 338 N LYS A 24 -1.393 2.619 -1.395 1.00 0.15 N ATOM 339 CA LYS A 24 -2.414 2.923 -0.356 1.00 0.18 C ATOM 340 C LYS A 24 -3.365 3.994 -0.901 1.00 0.19 C ATOM 341 O LYS A 24 -4.562 3.938 -0.696 1.00 0.26 O ATOM 342 CB LYS A 24 -1.712 3.443 0.901 1.00 0.22 C ATOM 343 CG LYS A 24 -0.897 2.311 1.535 1.00 0.21 C ATOM 344 CD LYS A 24 -0.191 2.836 2.786 1.00 0.27 C ATOM 345 CE LYS A 24 0.625 1.711 3.425 1.00 0.53 C ATOM 346 NZ LYS A 24 1.365 2.246 4.604 1.00 1.23 N ATOM 0 H LYS A 24 -0.446 2.933 -1.182 1.00 0.15 H new ATOM 0 HA LYS A 24 -2.978 2.025 -0.105 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.059 4.278 0.647 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.447 3.819 1.612 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -1.551 1.478 1.795 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.165 1.931 0.822 1.00 0.21 H new ATOM 0 HD2 LYS A 24 0.462 3.669 2.525 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -0.924 3.216 3.497 1.00 0.27 H new ATOM 0 HE2 LYS A 24 -0.033 0.899 3.733 1.00 0.53 H new ATOM 0 HE3 LYS A 24 1.325 1.297 2.699 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 1.416 1.516 5.343 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 2.328 2.515 4.317 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.869 3.081 4.976 1.00 1.23 H new ATOM 360 N VAL A 25 -2.840 4.969 -1.600 1.00 0.19 N ATOM 361 CA VAL A 25 -3.712 6.043 -2.164 1.00 0.23 C ATOM 362 C VAL A 25 -4.669 5.436 -3.197 1.00 0.24 C ATOM 363 O VAL A 25 -5.860 5.669 -3.165 1.00 0.27 O ATOM 364 CB VAL A 25 -2.841 7.118 -2.827 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.713 8.097 -3.621 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.080 7.891 -1.748 1.00 0.29 C ATOM 0 H VAL A 25 -1.845 5.067 -1.804 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.293 6.499 -1.362 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.140 6.632 -3.506 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.080 8.854 -4.085 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.257 7.555 -4.394 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.422 8.580 -2.949 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.460 8.655 -2.217 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.790 8.365 -1.071 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.446 7.204 -1.187 1.00 0.29 H new ATOM 376 N LEU A 26 -4.156 4.660 -4.118 1.00 0.22 N ATOM 377 CA LEU A 26 -5.039 4.046 -5.151 1.00 0.25 C ATOM 378 C LEU A 26 -6.084 3.166 -4.460 1.00 0.23 C ATOM 379 O LEU A 26 -7.248 3.173 -4.811 1.00 0.28 O ATOM 380 CB LEU A 26 -4.193 3.195 -6.106 1.00 0.26 C ATOM 381 CG LEU A 26 -3.310 4.099 -6.981 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.359 3.224 -7.805 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.178 4.958 -7.926 1.00 0.78 C ATOM 0 H LEU A 26 -3.166 4.427 -4.198 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.542 4.829 -5.719 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.569 2.507 -5.536 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.843 2.588 -6.737 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.738 4.767 -6.338 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.729 3.858 -8.429 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.732 2.637 -7.134 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -2.939 2.553 -8.439 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.534 5.591 -8.537 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.766 4.307 -8.573 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.848 5.584 -7.336 1.00 0.78 H new ATOM 395 N ALA A 27 -5.679 2.415 -3.473 1.00 0.18 N ATOM 396 CA ALA A 27 -6.646 1.541 -2.752 1.00 0.18 C ATOM 397 C ALA A 27 -7.656 2.411 -1.995 1.00 0.16 C ATOM 398 O ALA A 27 -8.827 2.096 -1.916 1.00 0.19 O ATOM 399 CB ALA A 27 -5.888 0.650 -1.764 1.00 0.20 C ATOM 0 H ALA A 27 -4.718 2.369 -3.134 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.177 0.915 -3.469 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.594 0.010 -1.236 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.173 0.031 -2.307 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.356 1.274 -1.046 1.00 0.20 H new ATOM 405 N ASN A 28 -7.207 3.502 -1.432 1.00 0.15 N ATOM 406 CA ASN A 28 -8.131 4.397 -0.674 1.00 0.14 C ATOM 407 C ASN A 28 -9.237 4.905 -1.605 1.00 0.15 C ATOM 408 O ASN A 28 -10.388 5.001 -1.227 1.00 0.18 O ATOM 409 CB ASN A 28 -7.344 5.593 -0.133 1.00 0.15 C ATOM 410 CG ASN A 28 -8.225 6.401 0.821 1.00 0.17 C ATOM 411 OD1 ASN A 28 -8.970 7.262 0.398 1.00 0.22 O ATOM 412 ND2 ASN A 28 -8.164 6.162 2.104 1.00 0.22 N ATOM 0 H ASN A 28 -6.236 3.813 -1.465 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.576 3.841 0.151 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.450 5.247 0.387 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -7.010 6.224 -0.957 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.742 6.699 2.751 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.538 5.439 2.459 1.00 0.22 H new ATOM 419 N ARG A 29 -8.892 5.239 -2.819 1.00 0.18 N ATOM 420 CA ARG A 29 -9.911 5.756 -3.777 1.00 0.22 C ATOM 421 C ARG A 29 -10.930 4.660 -4.115 1.00 0.19 C ATOM 422 O ARG A 29 -12.078 4.938 -4.386 1.00 0.21 O ATOM 423 CB ARG A 29 -9.218 6.219 -5.063 1.00 0.31 C ATOM 424 CG ARG A 29 -8.408 7.487 -4.780 1.00 1.18 C ATOM 425 CD ARG A 29 -7.715 7.952 -6.062 1.00 1.46 C ATOM 426 NE ARG A 29 -8.741 8.401 -7.045 1.00 2.22 N ATOM 427 CZ ARG A 29 -8.388 9.114 -8.081 1.00 2.79 C ATOM 428 NH1 ARG A 29 -7.137 9.441 -8.254 1.00 2.95 N ATOM 429 NH2 ARG A 29 -9.287 9.502 -8.942 1.00 3.73 N ATOM 0 H ARG A 29 -7.944 5.176 -3.190 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.432 6.595 -3.316 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -8.563 5.433 -5.439 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.959 6.414 -5.838 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -9.063 8.273 -4.404 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -7.667 7.292 -4.005 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -7.026 8.767 -5.841 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -7.123 7.140 -6.483 1.00 1.46 H new ATOM 0 HE ARG A 29 -9.720 8.151 -6.909 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -6.433 9.140 -7.580 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -6.863 9.998 -9.063 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -10.266 9.249 -8.806 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -9.012 10.059 -9.751 1.00 3.73 H new ATOM 443 N GLU A 30 -10.526 3.422 -4.131 1.00 0.21 N ATOM 444 CA GLU A 30 -11.493 2.341 -4.483 1.00 0.28 C ATOM 445 C GLU A 30 -12.662 2.319 -3.494 1.00 0.27 C ATOM 446 O GLU A 30 -13.800 2.141 -3.873 1.00 0.33 O ATOM 447 CB GLU A 30 -10.785 0.989 -4.449 1.00 0.37 C ATOM 448 CG GLU A 30 -9.803 0.894 -5.618 1.00 0.60 C ATOM 449 CD GLU A 30 -9.095 -0.461 -5.578 1.00 0.64 C ATOM 450 OE1 GLU A 30 -9.248 -1.156 -4.587 1.00 1.33 O ATOM 451 OE2 GLU A 30 -8.413 -0.781 -6.538 1.00 1.39 O ATOM 0 H GLU A 30 -9.578 3.111 -3.918 1.00 0.21 H new ATOM 0 HA GLU A 30 -11.879 2.536 -5.484 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.254 0.869 -3.505 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -11.516 0.183 -4.509 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -10.333 1.012 -6.563 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -9.072 1.700 -5.560 1.00 0.60 H new ATOM 458 N LEU A 31 -12.394 2.497 -2.231 1.00 0.23 N ATOM 459 CA LEU A 31 -13.497 2.468 -1.219 1.00 0.28 C ATOM 460 C LEU A 31 -14.504 3.561 -1.546 1.00 0.32 C ATOM 461 O LEU A 31 -15.693 3.414 -1.339 1.00 0.43 O ATOM 462 CB LEU A 31 -12.925 2.735 0.177 1.00 0.26 C ATOM 463 CG LEU A 31 -11.628 1.951 0.364 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.161 2.093 1.815 1.00 0.27 C ATOM 465 CD2 LEU A 31 -11.866 0.469 0.045 1.00 0.33 C ATOM 0 H LEU A 31 -11.462 2.661 -1.852 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.978 1.490 -1.241 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.738 3.801 0.305 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.649 2.445 0.938 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.866 2.343 -0.309 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.235 1.535 1.955 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.989 3.145 2.040 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.926 1.699 2.484 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -10.938 -0.086 0.180 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.628 0.070 0.715 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.202 0.368 -0.987 1.00 0.33 H new ATOM 477 N ASP A 32 -14.029 4.664 -2.039 1.00 0.28 N ATOM 478 CA ASP A 32 -14.934 5.791 -2.367 1.00 0.35 C ATOM 479 C ASP A 32 -15.959 5.340 -3.415 1.00 0.42 C ATOM 480 O ASP A 32 -17.135 5.622 -3.299 1.00 0.54 O ATOM 481 CB ASP A 32 -14.083 6.937 -2.919 1.00 0.38 C ATOM 482 CG ASP A 32 -14.972 8.130 -3.272 1.00 0.54 C ATOM 483 OD1 ASP A 32 -16.166 7.933 -3.422 1.00 1.14 O ATOM 484 OD2 ASP A 32 -14.442 9.222 -3.386 1.00 1.12 O ATOM 0 H ASP A 32 -13.042 4.834 -2.231 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.472 6.121 -1.478 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -13.338 7.235 -2.181 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -13.540 6.604 -3.804 1.00 0.38 H new ATOM 489 N LYS A 33 -15.538 4.634 -4.430 1.00 0.38 N ATOM 490 CA LYS A 33 -16.517 4.170 -5.455 1.00 0.46 C ATOM 491 C LYS A 33 -17.574 3.282 -4.794 1.00 0.42 C ATOM 492 O LYS A 33 -18.760 3.468 -4.979 1.00 0.46 O ATOM 493 CB LYS A 33 -15.793 3.378 -6.547 1.00 0.58 C ATOM 494 CG LYS A 33 -14.928 4.329 -7.380 1.00 0.74 C ATOM 495 CD LYS A 33 -14.229 3.558 -8.512 1.00 1.34 C ATOM 496 CE LYS A 33 -12.976 2.854 -7.984 1.00 1.16 C ATOM 497 NZ LYS A 33 -12.240 2.230 -9.120 1.00 1.78 N ATOM 0 H LYS A 33 -14.569 4.361 -4.593 1.00 0.38 H new ATOM 0 HA LYS A 33 -17.001 5.038 -5.903 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -15.171 2.603 -6.098 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -16.518 2.874 -7.187 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -15.547 5.122 -7.799 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -14.184 4.808 -6.743 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -14.914 2.825 -8.938 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -13.958 4.244 -9.314 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -12.334 3.569 -7.470 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -13.254 2.093 -7.255 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -11.389 1.752 -8.761 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -12.854 1.536 -9.592 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -11.963 2.966 -9.800 1.00 1.78 H new ATOM 511 N TYR A 34 -17.152 2.316 -4.026 1.00 0.36 N ATOM 512 CA TYR A 34 -18.130 1.414 -3.356 1.00 0.37 C ATOM 513 C TYR A 34 -18.875 2.187 -2.264 1.00 0.33 C ATOM 514 O TYR A 34 -20.065 2.027 -2.080 1.00 0.55 O ATOM 515 CB TYR A 34 -17.387 0.228 -2.738 1.00 0.40 C ATOM 516 CG TYR A 34 -16.835 -0.635 -3.850 1.00 0.59 C ATOM 517 CD1 TYR A 34 -17.682 -1.497 -4.557 1.00 1.03 C ATOM 518 CD2 TYR A 34 -15.476 -0.564 -4.180 1.00 1.10 C ATOM 519 CE1 TYR A 34 -17.169 -2.287 -5.593 1.00 1.16 C ATOM 520 CE2 TYR A 34 -14.963 -1.353 -5.216 1.00 1.25 C ATOM 521 CZ TYR A 34 -15.810 -2.215 -5.923 1.00 0.99 C ATOM 522 OH TYR A 34 -15.304 -2.997 -6.942 1.00 1.20 O ATOM 0 H TYR A 34 -16.171 2.112 -3.833 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.849 1.046 -4.088 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.579 0.581 -2.098 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.061 -0.353 -2.109 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -18.730 -1.553 -4.303 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -14.823 0.101 -3.634 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -17.822 -2.952 -6.138 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -13.915 -1.297 -5.470 1.00 1.25 H new ATOM 0 HH TYR A 34 -14.344 -2.824 -7.041 1.00 1.20 H new ATOM 532 N GLY A 35 -18.182 3.026 -1.540 1.00 0.24 N ATOM 533 CA GLY A 35 -18.849 3.810 -0.459 1.00 0.31 C ATOM 534 C GLY A 35 -18.933 2.968 0.818 1.00 0.31 C ATOM 535 O GLY A 35 -19.846 3.112 1.606 1.00 0.36 O ATOM 0 H GLY A 35 -17.183 3.202 -1.650 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.291 4.726 -0.265 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.849 4.106 -0.776 1.00 0.31 H new ATOM 539 N VAL A 36 -17.989 2.092 1.029 1.00 0.33 N ATOM 540 CA VAL A 36 -18.018 1.244 2.253 1.00 0.38 C ATOM 541 C VAL A 36 -17.765 2.118 3.484 1.00 0.42 C ATOM 542 O VAL A 36 -17.780 3.331 3.408 1.00 0.45 O ATOM 543 CB VAL A 36 -16.934 0.171 2.153 1.00 0.41 C ATOM 544 CG1 VAL A 36 -17.344 -0.873 1.112 1.00 0.71 C ATOM 545 CG2 VAL A 36 -15.610 0.818 1.735 1.00 0.66 C ATOM 0 H VAL A 36 -17.199 1.927 0.406 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.993 0.766 2.344 1.00 0.38 H new ATOM 0 HB VAL A 36 -16.811 -0.312 3.122 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -16.571 -1.638 1.040 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -18.285 -1.335 1.411 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.468 -0.391 0.142 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -14.837 0.052 1.664 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -15.732 1.302 0.766 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -15.318 1.561 2.477 1.00 0.66 H new ATOM 555 N SER A 37 -17.541 1.517 4.623 1.00 0.55 N ATOM 556 CA SER A 37 -17.299 2.325 5.853 1.00 0.64 C ATOM 557 C SER A 37 -15.939 3.020 5.758 1.00 0.50 C ATOM 558 O SER A 37 -15.017 2.528 5.139 1.00 0.93 O ATOM 559 CB SER A 37 -17.310 1.409 7.077 1.00 0.96 C ATOM 560 OG SER A 37 -16.153 0.584 7.057 1.00 1.56 O ATOM 0 H SER A 37 -17.515 0.506 4.754 1.00 0.55 H new ATOM 0 HA SER A 37 -18.084 3.075 5.947 1.00 0.64 H new ATOM 0 HB2 SER A 37 -17.331 2.004 7.990 1.00 0.96 H new ATOM 0 HB3 SER A 37 -18.210 0.793 7.077 1.00 0.96 H new ATOM 0 HG SER A 37 -16.247 -0.095 6.356 1.00 1.56 H new ATOM 566 N ASP A 38 -15.811 4.164 6.375 1.00 0.43 N ATOM 567 CA ASP A 38 -14.517 4.902 6.333 1.00 0.37 C ATOM 568 C ASP A 38 -13.490 4.199 7.224 1.00 0.54 C ATOM 569 O ASP A 38 -12.308 4.443 7.133 1.00 1.41 O ATOM 570 CB ASP A 38 -14.731 6.333 6.830 1.00 0.53 C ATOM 571 CG ASP A 38 -15.550 7.115 5.802 1.00 1.52 C ATOM 572 OD1 ASP A 38 -15.586 6.691 4.657 1.00 2.16 O ATOM 573 OD2 ASP A 38 -16.125 8.123 6.174 1.00 2.35 O ATOM 0 H ASP A 38 -16.551 4.620 6.908 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.147 4.923 5.308 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -15.248 6.322 7.790 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -13.770 6.821 6.991 1.00 0.53 H new ATOM 578 N TYR A 39 -13.931 3.339 8.095 1.00 0.42 N ATOM 579 CA TYR A 39 -12.978 2.635 9.003 1.00 0.33 C ATOM 580 C TYR A 39 -11.959 1.822 8.189 1.00 0.25 C ATOM 581 O TYR A 39 -10.780 1.817 8.483 1.00 0.26 O ATOM 582 CB TYR A 39 -13.764 1.692 9.918 1.00 0.44 C ATOM 583 CG TYR A 39 -12.801 0.854 10.722 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.364 -0.372 10.212 1.00 1.35 C ATOM 585 CD2 TYR A 39 -12.339 1.301 11.966 1.00 1.19 C ATOM 586 CE1 TYR A 39 -11.467 -1.154 10.941 1.00 1.51 C ATOM 587 CE2 TYR A 39 -11.440 0.517 12.698 1.00 1.30 C ATOM 588 CZ TYR A 39 -11.003 -0.711 12.185 1.00 1.02 C ATOM 589 OH TYR A 39 -10.115 -1.484 12.906 1.00 1.27 O ATOM 0 H TYR A 39 -14.912 3.090 8.220 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.441 3.375 9.597 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.407 2.267 10.585 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.414 1.049 9.324 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -12.721 -0.715 9.252 1.00 1.35 H new ATOM 0 HD2 TYR A 39 -12.676 2.249 12.360 1.00 1.19 H new ATOM 0 HE1 TYR A 39 -11.131 -2.101 10.545 1.00 1.51 H new ATOM 0 HE2 TYR A 39 -11.083 0.859 13.658 1.00 1.30 H new ATOM 0 HH TYR A 39 -9.893 -1.030 13.746 1.00 1.27 H new ATOM 599 N TYR A 40 -12.406 1.115 7.192 1.00 0.25 N ATOM 600 CA TYR A 40 -11.472 0.277 6.383 1.00 0.23 C ATOM 601 C TYR A 40 -10.383 1.140 5.726 1.00 0.19 C ATOM 602 O TYR A 40 -9.307 0.658 5.432 1.00 0.19 O ATOM 603 CB TYR A 40 -12.262 -0.451 5.292 1.00 0.29 C ATOM 604 CG TYR A 40 -13.292 -1.363 5.928 1.00 0.29 C ATOM 605 CD1 TYR A 40 -12.878 -2.447 6.713 1.00 0.80 C ATOM 606 CD2 TYR A 40 -14.659 -1.126 5.730 1.00 0.66 C ATOM 607 CE1 TYR A 40 -13.830 -3.291 7.300 1.00 0.94 C ATOM 608 CE2 TYR A 40 -15.610 -1.970 6.317 1.00 0.76 C ATOM 609 CZ TYR A 40 -15.195 -3.053 7.102 1.00 0.70 C ATOM 610 OH TYR A 40 -16.133 -3.886 7.680 1.00 0.93 O ATOM 0 H TYR A 40 -13.382 1.079 6.899 1.00 0.25 H new ATOM 0 HA TYR A 40 -10.991 -0.442 7.047 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -12.755 0.272 4.642 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.585 -1.032 4.666 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -11.825 -2.632 6.866 1.00 0.80 H new ATOM 0 HD2 TYR A 40 -14.979 -0.291 5.124 1.00 0.66 H new ATOM 0 HE1 TYR A 40 -13.510 -4.126 7.906 1.00 0.94 H new ATOM 0 HE2 TYR A 40 -16.663 -1.786 6.164 1.00 0.76 H new ATOM 0 HH TYR A 40 -17.033 -3.579 7.443 1.00 0.93 H new ATOM 620 N LYS A 41 -10.635 2.400 5.484 1.00 0.18 N ATOM 621 CA LYS A 41 -9.588 3.243 4.839 1.00 0.17 C ATOM 622 C LYS A 41 -8.432 3.431 5.826 1.00 0.16 C ATOM 623 O LYS A 41 -7.274 3.426 5.457 1.00 0.17 O ATOM 624 CB LYS A 41 -10.198 4.602 4.404 1.00 0.22 C ATOM 625 CG LYS A 41 -10.017 5.683 5.486 1.00 0.79 C ATOM 626 CD LYS A 41 -10.920 6.886 5.183 1.00 1.17 C ATOM 627 CE LYS A 41 -10.401 7.636 3.952 1.00 1.68 C ATOM 628 NZ LYS A 41 -11.095 8.950 3.848 1.00 2.14 N ATOM 0 H LYS A 41 -11.510 2.876 5.702 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.205 2.756 3.942 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -9.727 4.932 3.478 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -11.260 4.473 4.193 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.261 5.273 6.466 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -8.975 6.000 5.524 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -11.942 6.549 5.009 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -10.947 7.556 6.042 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -9.324 7.786 4.030 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -10.576 7.047 3.052 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -10.745 9.462 3.013 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -12.119 8.795 3.755 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -10.906 9.511 4.703 1.00 2.14 H new ATOM 642 N ASN A 42 -8.744 3.591 7.082 1.00 0.19 N ATOM 643 CA ASN A 42 -7.680 3.773 8.100 1.00 0.21 C ATOM 644 C ASN A 42 -6.885 2.477 8.238 1.00 0.18 C ATOM 645 O ASN A 42 -5.679 2.486 8.378 1.00 0.19 O ATOM 646 CB ASN A 42 -8.309 4.141 9.446 1.00 0.25 C ATOM 647 CG ASN A 42 -8.888 5.556 9.376 1.00 0.32 C ATOM 648 OD1 ASN A 42 -9.540 6.003 10.297 1.00 1.12 O ATOM 649 ND2 ASN A 42 -8.679 6.285 8.312 1.00 1.16 N ATOM 0 H ASN A 42 -9.697 3.603 7.446 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.013 4.576 7.788 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.094 3.429 9.698 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -7.560 4.083 10.236 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -9.064 7.228 8.256 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -8.131 5.911 7.537 1.00 1.16 H new ATOM 656 N LEU A 43 -7.553 1.359 8.206 1.00 0.16 N ATOM 657 CA LEU A 43 -6.836 0.064 8.339 1.00 0.16 C ATOM 658 C LEU A 43 -5.820 -0.079 7.201 1.00 0.14 C ATOM 659 O LEU A 43 -4.714 -0.536 7.406 1.00 0.17 O ATOM 660 CB LEU A 43 -7.856 -1.081 8.300 1.00 0.17 C ATOM 661 CG LEU A 43 -7.148 -2.439 8.431 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.330 -2.496 9.733 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.205 -3.557 8.439 1.00 0.63 C ATOM 0 H LEU A 43 -8.564 1.287 8.093 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.300 0.029 9.288 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -8.577 -0.961 9.109 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.416 -1.045 7.366 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.470 -2.571 7.588 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -5.835 -3.464 9.810 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -5.580 -1.705 9.727 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -6.994 -2.359 10.586 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -7.711 -4.524 8.532 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -8.881 -3.413 9.282 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -8.773 -3.527 7.509 1.00 0.63 H new ATOM 675 N ILE A 44 -6.170 0.323 6.008 1.00 0.13 N ATOM 676 CA ILE A 44 -5.195 0.216 4.881 1.00 0.13 C ATOM 677 C ILE A 44 -3.959 1.045 5.220 1.00 0.14 C ATOM 678 O ILE A 44 -2.839 0.635 4.993 1.00 0.15 O ATOM 679 CB ILE A 44 -5.828 0.736 3.591 1.00 0.16 C ATOM 680 CG1 ILE A 44 -6.975 -0.192 3.204 1.00 0.33 C ATOM 681 CG2 ILE A 44 -4.786 0.751 2.471 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.778 0.427 2.065 1.00 0.38 C ATOM 0 H ILE A 44 -7.079 0.717 5.765 1.00 0.13 H new ATOM 0 HA ILE A 44 -4.914 -0.827 4.737 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.199 1.750 3.744 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -6.583 -1.162 2.899 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.621 -0.365 4.065 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.243 1.123 1.554 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -3.958 1.401 2.753 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.414 -0.260 2.307 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.596 -0.240 1.792 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -8.183 1.387 2.385 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -7.129 0.577 1.202 1.00 0.38 H new ATOM 694 N ASN A 45 -4.158 2.206 5.777 1.00 0.15 N ATOM 695 CA ASN A 45 -3.004 3.062 6.149 1.00 0.19 C ATOM 696 C ASN A 45 -2.136 2.302 7.153 1.00 0.20 C ATOM 697 O ASN A 45 -0.924 2.405 7.149 1.00 0.28 O ATOM 698 CB ASN A 45 -3.512 4.365 6.773 1.00 0.22 C ATOM 699 CG ASN A 45 -4.170 5.219 5.687 1.00 0.65 C ATOM 700 OD1 ASN A 45 -5.307 5.623 5.822 1.00 1.46 O ATOM 701 ND2 ASN A 45 -3.495 5.511 4.609 1.00 0.94 N ATOM 0 H ASN A 45 -5.075 2.598 5.991 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.415 3.304 5.265 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.228 4.148 7.566 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -2.686 4.910 7.230 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -3.922 6.080 3.878 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -2.540 5.171 4.497 1.00 0.94 H new ATOM 708 N ASN A 46 -2.750 1.535 8.012 1.00 0.17 N ATOM 709 CA ASN A 46 -1.969 0.761 9.020 1.00 0.22 C ATOM 710 C ASN A 46 -1.192 -0.361 8.326 1.00 0.24 C ATOM 711 O ASN A 46 -0.236 -0.886 8.861 1.00 0.27 O ATOM 712 CB ASN A 46 -2.927 0.155 10.048 1.00 0.24 C ATOM 713 CG ASN A 46 -3.513 1.266 10.920 1.00 0.41 C ATOM 714 OD1 ASN A 46 -2.956 2.342 11.008 1.00 1.10 O ATOM 715 ND2 ASN A 46 -4.623 1.050 11.570 1.00 1.22 N ATOM 0 H ASN A 46 -3.761 1.410 8.060 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.267 1.428 9.520 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -3.728 -0.384 9.541 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -2.400 -0.569 10.669 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -5.024 1.785 12.153 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -5.090 0.146 11.496 1.00 1.22 H new ATOM 722 N ALA A 47 -1.595 -0.741 7.142 1.00 0.24 N ATOM 723 CA ALA A 47 -0.875 -1.836 6.429 1.00 0.30 C ATOM 724 C ALA A 47 0.593 -1.448 6.249 1.00 0.51 C ATOM 725 O ALA A 47 0.910 -0.363 5.798 1.00 1.49 O ATOM 726 CB ALA A 47 -1.515 -2.061 5.058 1.00 0.21 C ATOM 0 H ALA A 47 -2.388 -0.342 6.640 1.00 0.24 H new ATOM 0 HA ALA A 47 -0.939 -2.753 7.014 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -0.989 -2.861 4.538 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.561 -2.338 5.186 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -1.452 -1.144 4.472 1.00 0.21 H new ATOM 732 N LYS A 48 1.495 -2.326 6.605 1.00 0.60 N ATOM 733 CA LYS A 48 2.952 -2.022 6.469 1.00 0.53 C ATOM 734 C LYS A 48 3.506 -2.681 5.202 1.00 0.42 C ATOM 735 O LYS A 48 4.672 -2.551 4.889 1.00 0.51 O ATOM 736 CB LYS A 48 3.687 -2.576 7.690 1.00 0.68 C ATOM 737 CG LYS A 48 3.160 -1.892 8.953 1.00 1.13 C ATOM 738 CD LYS A 48 3.891 -2.441 10.179 1.00 1.72 C ATOM 739 CE LYS A 48 3.360 -1.753 11.438 1.00 2.29 C ATOM 740 NZ LYS A 48 3.961 -2.388 12.644 1.00 2.97 N ATOM 0 H LYS A 48 1.283 -3.248 6.987 1.00 0.60 H new ATOM 0 HA LYS A 48 3.095 -0.944 6.401 1.00 0.53 H new ATOM 0 HB2 LYS A 48 3.540 -3.654 7.759 1.00 0.68 H new ATOM 0 HB3 LYS A 48 4.759 -2.406 7.591 1.00 0.68 H new ATOM 0 HG2 LYS A 48 3.306 -0.814 8.883 1.00 1.13 H new ATOM 0 HG3 LYS A 48 2.088 -2.062 9.050 1.00 1.13 H new ATOM 0 HD2 LYS A 48 3.744 -3.519 10.251 1.00 1.72 H new ATOM 0 HD3 LYS A 48 4.963 -2.271 10.083 1.00 1.72 H new ATOM 0 HE2 LYS A 48 3.603 -0.691 11.414 1.00 2.29 H new ATOM 0 HE3 LYS A 48 2.273 -1.831 11.477 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 3.600 -1.920 13.499 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 3.708 -3.396 12.668 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 4.996 -2.292 12.608 1.00 2.97 H new ATOM 754 N THR A 49 2.682 -3.393 4.472 1.00 0.35 N ATOM 755 CA THR A 49 3.168 -4.066 3.225 1.00 0.42 C ATOM 756 C THR A 49 2.109 -3.962 2.124 1.00 0.62 C ATOM 757 O THR A 49 0.938 -3.770 2.387 1.00 1.59 O ATOM 758 CB THR A 49 3.441 -5.542 3.521 1.00 0.45 C ATOM 759 OG1 THR A 49 2.237 -6.168 3.943 1.00 0.57 O ATOM 760 CG2 THR A 49 4.492 -5.655 4.624 1.00 0.48 C ATOM 0 H THR A 49 1.695 -3.538 4.685 1.00 0.35 H new ATOM 0 HA THR A 49 4.083 -3.577 2.890 1.00 0.42 H new ATOM 0 HB THR A 49 3.809 -6.033 2.620 1.00 0.45 H new ATOM 0 HG1 THR A 49 2.409 -7.114 4.132 1.00 0.57 H new ATOM 0 HG21 THR A 49 4.686 -6.707 4.835 1.00 0.48 H new ATOM 0 HG22 THR A 49 5.414 -5.174 4.299 1.00 0.48 H new ATOM 0 HG23 THR A 49 4.126 -5.166 5.527 1.00 0.48 H new ATOM 768 N VAL A 50 2.518 -4.097 0.891 1.00 0.44 N ATOM 769 CA VAL A 50 1.546 -4.017 -0.237 1.00 0.33 C ATOM 770 C VAL A 50 0.642 -5.251 -0.228 1.00 0.37 C ATOM 771 O VAL A 50 -0.522 -5.180 -0.567 1.00 0.40 O ATOM 772 CB VAL A 50 2.300 -3.960 -1.567 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.195 -2.721 -1.601 1.00 0.47 C ATOM 774 CG2 VAL A 50 3.162 -5.215 -1.722 1.00 0.44 C ATOM 0 H VAL A 50 3.487 -4.260 0.616 1.00 0.44 H new ATOM 0 HA VAL A 50 0.941 -3.118 -0.120 1.00 0.33 H new ATOM 0 HB VAL A 50 1.581 -3.909 -2.385 1.00 0.42 H new ATOM 0 HG11 VAL A 50 3.730 -2.685 -2.550 1.00 0.47 H new ATOM 0 HG12 VAL A 50 2.582 -1.826 -1.496 1.00 0.47 H new ATOM 0 HG13 VAL A 50 3.912 -2.768 -0.782 1.00 0.47 H new ATOM 0 HG21 VAL A 50 3.699 -5.173 -2.670 1.00 0.44 H new ATOM 0 HG22 VAL A 50 3.878 -5.268 -0.902 1.00 0.44 H new ATOM 0 HG23 VAL A 50 2.524 -6.099 -1.705 1.00 0.44 H new ATOM 784 N GLU A 51 1.169 -6.385 0.145 1.00 0.43 N ATOM 785 CA GLU A 51 0.337 -7.621 0.162 1.00 0.53 C ATOM 786 C GLU A 51 -0.839 -7.418 1.115 1.00 0.49 C ATOM 787 O GLU A 51 -1.953 -7.818 0.841 1.00 0.62 O ATOM 788 CB GLU A 51 1.190 -8.799 0.640 1.00 0.66 C ATOM 789 CG GLU A 51 2.223 -9.148 -0.433 1.00 1.57 C ATOM 790 CD GLU A 51 3.084 -10.320 0.043 1.00 1.95 C ATOM 791 OE1 GLU A 51 2.979 -10.672 1.206 1.00 2.14 O ATOM 792 OE2 GLU A 51 3.838 -10.842 -0.761 1.00 2.64 O ATOM 0 H GLU A 51 2.138 -6.509 0.438 1.00 0.43 H new ATOM 0 HA GLU A 51 -0.037 -7.830 -0.840 1.00 0.53 H new ATOM 0 HB2 GLU A 51 1.691 -8.544 1.574 1.00 0.66 H new ATOM 0 HB3 GLU A 51 0.556 -9.662 0.844 1.00 0.66 H new ATOM 0 HG2 GLU A 51 1.720 -9.408 -1.365 1.00 1.57 H new ATOM 0 HG3 GLU A 51 2.852 -8.283 -0.641 1.00 1.57 H new ATOM 799 N GLY A 52 -0.600 -6.788 2.230 1.00 0.40 N ATOM 800 CA GLY A 52 -1.703 -6.545 3.198 1.00 0.41 C ATOM 801 C GLY A 52 -2.740 -5.614 2.567 1.00 0.31 C ATOM 802 O GLY A 52 -3.931 -5.789 2.737 1.00 0.35 O ATOM 0 H GLY A 52 0.313 -6.431 2.513 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.169 -7.489 3.479 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.308 -6.101 4.112 1.00 0.41 H new ATOM 806 N VAL A 53 -2.298 -4.619 1.844 1.00 0.22 N ATOM 807 CA VAL A 53 -3.260 -3.672 1.209 1.00 0.15 C ATOM 808 C VAL A 53 -4.176 -4.439 0.249 1.00 0.14 C ATOM 809 O VAL A 53 -5.384 -4.307 0.288 1.00 0.17 O ATOM 810 CB VAL A 53 -2.480 -2.605 0.428 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.453 -1.746 -0.390 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.695 -1.718 1.402 1.00 0.14 C ATOM 0 H VAL A 53 -1.313 -4.422 1.666 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.864 -3.193 1.980 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.781 -3.096 -0.249 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.895 -0.990 -0.943 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.997 -2.380 -1.090 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.159 -1.257 0.281 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.143 -0.963 0.842 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.387 -1.229 2.087 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -0.996 -2.332 1.970 1.00 0.14 H new ATOM 822 N LYS A 54 -3.606 -5.233 -0.617 1.00 0.18 N ATOM 823 CA LYS A 54 -4.432 -6.005 -1.590 1.00 0.21 C ATOM 824 C LYS A 54 -5.224 -7.090 -0.859 1.00 0.20 C ATOM 825 O LYS A 54 -6.368 -7.355 -1.170 1.00 0.21 O ATOM 826 CB LYS A 54 -3.516 -6.663 -2.625 1.00 0.26 C ATOM 827 CG LYS A 54 -2.917 -5.589 -3.534 1.00 0.30 C ATOM 828 CD LYS A 54 -2.002 -6.246 -4.568 1.00 0.78 C ATOM 829 CE LYS A 54 -1.405 -5.170 -5.475 1.00 1.14 C ATOM 830 NZ LYS A 54 -0.558 -4.251 -4.663 1.00 1.73 N ATOM 0 H LYS A 54 -2.600 -5.381 -0.693 1.00 0.18 H new ATOM 0 HA LYS A 54 -5.125 -5.326 -2.086 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -2.721 -7.215 -2.124 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -4.079 -7.384 -3.218 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -3.712 -5.037 -4.035 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -2.354 -4.868 -2.941 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -1.206 -6.798 -4.067 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -2.564 -6.967 -5.162 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -0.808 -5.632 -6.262 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -2.201 -4.610 -5.966 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 0.114 -3.758 -5.285 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -1.163 -3.553 -4.184 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -0.033 -4.800 -3.952 1.00 1.73 H new ATOM 844 N ALA A 55 -4.617 -7.733 0.098 1.00 0.22 N ATOM 845 CA ALA A 55 -5.325 -8.814 0.838 1.00 0.23 C ATOM 846 C ALA A 55 -6.548 -8.249 1.564 1.00 0.20 C ATOM 847 O ALA A 55 -7.397 -8.987 2.021 1.00 0.19 O ATOM 848 CB ALA A 55 -4.374 -9.434 1.864 1.00 0.30 C ATOM 0 H ALA A 55 -3.659 -7.556 0.400 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.652 -9.572 0.126 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -4.890 -10.226 2.407 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.507 -9.851 1.351 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -4.046 -8.667 2.566 1.00 0.30 H new ATOM 854 N LEU A 56 -6.643 -6.955 1.700 1.00 0.20 N ATOM 855 CA LEU A 56 -7.814 -6.370 2.407 1.00 0.21 C ATOM 856 C LEU A 56 -8.996 -6.207 1.444 1.00 0.18 C ATOM 857 O LEU A 56 -9.991 -6.895 1.546 1.00 0.19 O ATOM 858 CB LEU A 56 -7.427 -5.004 2.986 1.00 0.26 C ATOM 859 CG LEU A 56 -8.571 -4.448 3.853 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.722 -5.275 5.141 1.00 0.34 C ATOM 861 CD2 LEU A 56 -8.270 -2.986 4.207 1.00 0.46 C ATOM 0 H LEU A 56 -5.962 -6.280 1.353 1.00 0.20 H new ATOM 0 HA LEU A 56 -8.112 -7.041 3.213 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -6.521 -5.099 3.584 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -7.204 -4.309 2.177 1.00 0.26 H new ATOM 0 HG LEU A 56 -9.504 -4.508 3.293 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -9.535 -4.868 5.742 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.944 -6.311 4.884 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.794 -5.233 5.711 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -9.077 -2.587 4.821 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -7.332 -2.931 4.760 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -8.187 -2.400 3.292 1.00 0.46 H new ATOM 873 N ILE A 57 -8.892 -5.281 0.523 1.00 0.16 N ATOM 874 CA ILE A 57 -10.015 -5.021 -0.432 1.00 0.17 C ATOM 875 C ILE A 57 -10.590 -6.336 -0.950 1.00 0.17 C ATOM 876 O ILE A 57 -11.792 -6.495 -1.036 1.00 0.20 O ATOM 877 CB ILE A 57 -9.505 -4.176 -1.614 1.00 0.18 C ATOM 878 CG1 ILE A 57 -9.316 -2.717 -1.171 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.513 -4.213 -2.768 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.175 -2.613 -0.157 1.00 0.21 C ATOM 0 H ILE A 57 -8.072 -4.690 0.391 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.802 -4.478 0.092 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.553 -4.590 -1.947 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -9.100 -2.092 -2.037 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -10.239 -2.341 -0.730 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -10.140 -3.611 -3.597 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.649 -5.242 -3.099 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -11.468 -3.811 -2.430 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.053 -1.574 0.148 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -8.408 -3.222 0.716 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -7.251 -2.969 -0.612 1.00 0.21 H new ATOM 892 N ASP A 58 -9.771 -7.281 -1.298 1.00 0.16 N ATOM 893 CA ASP A 58 -10.344 -8.555 -1.802 1.00 0.19 C ATOM 894 C ASP A 58 -11.220 -9.149 -0.701 1.00 0.19 C ATOM 895 O ASP A 58 -12.279 -9.675 -0.958 1.00 0.22 O ATOM 896 CB ASP A 58 -9.229 -9.534 -2.179 1.00 0.21 C ATOM 897 CG ASP A 58 -8.384 -9.827 -0.948 1.00 0.50 C ATOM 898 OD1 ASP A 58 -8.445 -9.039 -0.027 1.00 1.17 O ATOM 899 OD2 ASP A 58 -7.692 -10.832 -0.949 1.00 1.11 O ATOM 0 H ASP A 58 -8.753 -7.232 -1.258 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.938 -8.368 -2.697 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -9.656 -10.457 -2.570 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -8.608 -9.111 -2.969 1.00 0.21 H new ATOM 904 N GLU A 59 -10.798 -9.043 0.533 1.00 0.18 N ATOM 905 CA GLU A 59 -11.617 -9.583 1.650 1.00 0.21 C ATOM 906 C GLU A 59 -12.866 -8.726 1.826 1.00 0.24 C ATOM 907 O GLU A 59 -13.942 -9.230 2.081 1.00 0.30 O ATOM 908 CB GLU A 59 -10.802 -9.580 2.947 1.00 0.23 C ATOM 909 CG GLU A 59 -9.700 -10.638 2.862 1.00 0.25 C ATOM 910 CD GLU A 59 -10.328 -12.032 2.912 1.00 0.38 C ATOM 911 OE1 GLU A 59 -11.455 -12.135 3.371 1.00 0.98 O ATOM 912 OE2 GLU A 59 -9.673 -12.971 2.495 1.00 1.04 O ATOM 0 H GLU A 59 -9.920 -8.605 0.812 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.909 -10.607 1.417 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.363 -8.596 3.111 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.452 -9.785 3.798 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -9.134 -10.515 1.939 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -8.997 -10.514 3.686 1.00 0.25 H new ATOM 919 N ILE A 60 -12.740 -7.434 1.705 1.00 0.23 N ATOM 920 CA ILE A 60 -13.933 -6.571 1.882 1.00 0.27 C ATOM 921 C ILE A 60 -14.880 -6.782 0.696 1.00 0.28 C ATOM 922 O ILE A 60 -16.058 -7.034 0.858 1.00 0.33 O ATOM 923 CB ILE A 60 -13.516 -5.089 1.937 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.220 -4.918 2.747 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.630 -4.263 2.587 1.00 0.33 C ATOM 926 CD1 ILE A 60 -12.257 -5.729 4.042 1.00 0.27 C ATOM 0 H ILE A 60 -11.870 -6.945 1.493 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.430 -6.835 2.815 1.00 0.27 H new ATOM 0 HB ILE A 60 -13.343 -4.742 0.918 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -11.369 -5.233 2.144 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -12.072 -3.864 2.981 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -14.332 -3.215 2.624 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -15.544 -4.359 2.001 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.808 -4.626 3.599 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -11.325 -5.584 4.589 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -13.094 -5.396 4.656 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -12.379 -6.786 3.806 1.00 0.27 H new ATOM 938 N LEU A 61 -14.362 -6.669 -0.495 1.00 0.25 N ATOM 939 CA LEU A 61 -15.203 -6.846 -1.711 1.00 0.30 C ATOM 940 C LEU A 61 -15.622 -8.314 -1.877 1.00 0.33 C ATOM 941 O LEU A 61 -16.671 -8.602 -2.419 1.00 0.46 O ATOM 942 CB LEU A 61 -14.421 -6.372 -2.946 1.00 0.29 C ATOM 943 CG LEU A 61 -14.265 -4.840 -2.924 1.00 0.32 C ATOM 944 CD1 LEU A 61 -13.413 -4.406 -4.125 1.00 1.15 C ATOM 945 CD2 LEU A 61 -15.646 -4.150 -2.996 1.00 1.27 C ATOM 0 H LEU A 61 -13.381 -6.459 -0.679 1.00 0.25 H new ATOM 0 HA LEU A 61 -16.108 -6.248 -1.603 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -13.439 -6.844 -2.966 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.941 -6.678 -3.854 1.00 0.29 H new ATOM 0 HG LEU A 61 -13.779 -4.547 -1.993 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -13.298 -3.322 -4.117 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -12.431 -4.876 -4.063 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -13.904 -4.712 -5.049 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -15.514 -3.068 -2.979 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -16.150 -4.440 -3.918 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -16.250 -4.455 -2.141 1.00 1.27 H new ATOM 957 N ALA A 62 -14.826 -9.246 -1.428 1.00 0.28 N ATOM 958 CA ALA A 62 -15.212 -10.682 -1.585 1.00 0.32 C ATOM 959 C ALA A 62 -16.537 -10.933 -0.860 1.00 0.37 C ATOM 960 O ALA A 62 -17.383 -11.665 -1.335 1.00 0.48 O ATOM 961 CB ALA A 62 -14.130 -11.587 -0.987 1.00 0.31 C ATOM 0 H ALA A 62 -13.933 -9.080 -0.963 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.320 -10.907 -2.646 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.421 -12.630 -1.107 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.185 -11.413 -1.501 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.013 -11.362 0.073 1.00 0.31 H new