USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 373 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 28 TYR OH : rot 165:sc= 0 USER MOD Single : A 31 THR OG1 : rot 88:sc= 1.25 USER MOD Single : A 35 GLN : amide:sc=-0.00812 K(o=-0.0081,f=-0.93) USER MOD Single : A 37 MET CE :methyl -168:sc= -6.63! (180deg=-7.33!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -1.39 X(o=-1.4,f=-1.5) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.166 K(o=-0.17,f=-0.93) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= -0.539 USER MOD Single : A 61 SER OG : rot 109:sc= 0.02 USER MOD ----------------------------------------------------------------- ATOM 250 N ARG A 19 -11.562 -4.187 6.154 1.00 0.00 N ATOM 251 CA ARG A 19 -11.716 -5.383 5.334 1.00 0.00 C ATOM 252 C ARG A 19 -10.771 -5.348 4.137 1.00 0.00 C ATOM 253 O ARG A 19 -10.191 -6.367 3.761 1.00 0.00 O ATOM 254 CB ARG A 19 -13.162 -5.513 4.852 1.00 0.00 C ATOM 255 CG ARG A 19 -14.162 -5.728 5.976 1.00 0.00 C ATOM 256 CD ARG A 19 -14.012 -7.106 6.600 1.00 0.00 C ATOM 257 NE ARG A 19 -15.171 -7.469 7.411 1.00 0.00 N ATOM 258 CZ ARG A 19 -15.294 -8.634 8.038 1.00 0.00 C ATOM 259 NH1 ARG A 19 -14.332 -9.543 7.950 1.00 0.00 N ATOM 260 NH2 ARG A 19 -16.379 -8.891 8.757 1.00 0.00 N ATOM 0 HA ARG A 19 -11.465 -6.248 5.947 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -13.435 -4.613 4.302 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -13.229 -6.347 4.153 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -14.021 -4.964 6.741 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -15.175 -5.610 5.591 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -13.874 -7.847 5.813 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -13.115 -7.128 7.219 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.928 -6.791 7.501 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.495 -9.348 7.400 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.429 -10.437 8.432 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -17.120 -8.194 8.829 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -16.472 -9.786 9.238 1.00 0.00 H new ATOM 274 N ARG A 20 -10.620 -4.169 3.543 1.00 0.00 N ATOM 275 CA ARG A 20 -9.747 -4.001 2.387 1.00 0.00 C ATOM 276 C ARG A 20 -8.283 -4.172 2.783 1.00 0.00 C ATOM 277 O ARG A 20 -7.451 -4.564 1.966 1.00 0.00 O ATOM 278 CB ARG A 20 -9.959 -2.624 1.757 1.00 0.00 C ATOM 279 CG ARG A 20 -11.422 -2.249 1.591 1.00 0.00 C ATOM 280 CD ARG A 20 -11.582 -0.975 0.776 1.00 0.00 C ATOM 281 NE ARG A 20 -12.945 -0.811 0.277 1.00 0.00 N ATOM 282 CZ ARG A 20 -13.272 0.017 -0.709 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.339 0.753 -1.298 1.00 0.00 N ATOM 284 NH2 ARG A 20 -14.534 0.110 -1.107 1.00 0.00 N ATOM 0 H ARG A 20 -11.091 -3.315 3.843 1.00 0.00 H new ATOM 0 HA ARG A 20 -10.000 -4.769 1.657 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.468 -1.872 2.374 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.474 -2.602 0.781 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.954 -3.065 1.102 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.878 -2.114 2.572 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.315 -0.116 1.391 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.888 -0.993 -0.064 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.686 -1.362 0.709 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.368 0.684 -0.994 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.593 1.388 -2.055 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -15.254 -0.454 -0.656 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.784 0.746 -1.864 1.00 0.00 H new ATOM 298 N ILE A 21 -7.978 -3.873 4.042 1.00 0.00 N ATOM 299 CA ILE A 21 -6.615 -3.994 4.545 1.00 0.00 C ATOM 300 C ILE A 21 -6.278 -5.444 4.876 1.00 0.00 C ATOM 301 O ILE A 21 -5.238 -5.958 4.465 1.00 0.00 O ATOM 302 CB ILE A 21 -6.401 -3.129 5.802 1.00 0.00 C ATOM 303 CG1 ILE A 21 -6.698 -1.660 5.493 1.00 0.00 C ATOM 304 CG2 ILE A 21 -4.980 -3.291 6.320 1.00 0.00 C ATOM 305 CD1 ILE A 21 -6.633 -0.763 6.709 1.00 0.00 C ATOM 0 H ILE A 21 -8.655 -3.546 4.731 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.953 -3.641 3.754 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.090 -3.464 6.578 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.986 -1.302 4.749 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.690 -1.584 5.048 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.844 -2.674 7.208 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.802 -4.336 6.574 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.274 -2.979 5.550 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.854 0.263 6.416 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.364 -1.096 7.446 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.634 -0.810 7.142 1.00 0.00 H new ATOM 317 N GLU A 22 -7.165 -6.097 5.620 1.00 0.00 N ATOM 318 CA GLU A 22 -6.961 -7.489 6.005 1.00 0.00 C ATOM 319 C GLU A 22 -6.660 -8.353 4.783 1.00 0.00 C ATOM 320 O GLU A 22 -5.603 -8.978 4.696 1.00 0.00 O ATOM 321 CB GLU A 22 -8.195 -8.027 6.732 1.00 0.00 C ATOM 322 CG GLU A 22 -8.169 -7.788 8.232 1.00 0.00 C ATOM 323 CD GLU A 22 -7.220 -8.723 8.956 1.00 0.00 C ATOM 324 OE1 GLU A 22 -5.993 -8.585 8.769 1.00 0.00 O ATOM 325 OE2 GLU A 22 -7.704 -9.593 9.709 1.00 0.00 O ATOM 0 H GLU A 22 -8.031 -5.685 5.968 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.105 -7.531 6.678 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.086 -7.559 6.313 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.279 -9.097 6.544 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.875 -6.756 8.427 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.174 -7.914 8.634 1.00 0.00 H new ATOM 332 N VAL A 23 -7.597 -8.382 3.841 1.00 0.00 N ATOM 333 CA VAL A 23 -7.434 -9.168 2.624 1.00 0.00 C ATOM 334 C VAL A 23 -6.105 -8.858 1.944 1.00 0.00 C ATOM 335 O VAL A 23 -5.335 -9.763 1.623 1.00 0.00 O ATOM 336 CB VAL A 23 -8.580 -8.907 1.629 1.00 0.00 C ATOM 337 CG1 VAL A 23 -8.378 -9.717 0.357 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.923 -9.227 2.268 1.00 0.00 C ATOM 0 H VAL A 23 -8.477 -7.870 3.897 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.452 -10.217 2.920 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.573 -7.850 1.362 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.197 -9.520 -0.334 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.434 -9.434 -0.109 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.357 -10.779 0.601 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.722 -9.037 1.551 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.944 -10.276 2.565 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.067 -8.598 3.147 1.00 0.00 H new ATOM 348 N ALA A 24 -5.842 -7.574 1.729 1.00 0.00 N ATOM 349 CA ALA A 24 -4.604 -7.144 1.089 1.00 0.00 C ATOM 350 C ALA A 24 -3.388 -7.721 1.805 1.00 0.00 C ATOM 351 O ALA A 24 -2.485 -8.271 1.173 1.00 0.00 O ATOM 352 CB ALA A 24 -4.528 -5.625 1.055 1.00 0.00 C ATOM 0 H ALA A 24 -6.469 -6.813 1.988 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.603 -7.520 0.066 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.599 -5.318 0.575 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.375 -5.231 0.493 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.556 -5.236 2.073 1.00 0.00 H new ATOM 358 N LEU A 25 -3.369 -7.591 3.127 1.00 0.00 N ATOM 359 CA LEU A 25 -2.262 -8.100 3.930 1.00 0.00 C ATOM 360 C LEU A 25 -2.048 -9.590 3.682 1.00 0.00 C ATOM 361 O LEU A 25 -0.940 -10.024 3.368 1.00 0.00 O ATOM 362 CB LEU A 25 -2.527 -7.852 5.416 1.00 0.00 C ATOM 363 CG LEU A 25 -2.020 -6.522 5.975 1.00 0.00 C ATOM 364 CD1 LEU A 25 -2.400 -6.379 7.440 1.00 0.00 C ATOM 365 CD2 LEU A 25 -0.512 -6.410 5.801 1.00 0.00 C ATOM 0 H LEU A 25 -4.107 -7.138 3.666 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.358 -7.568 3.635 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.602 -7.909 5.587 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.070 -8.661 5.986 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.492 -5.713 5.417 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.031 -5.427 7.820 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.485 -6.413 7.540 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.957 -7.194 8.012 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.169 -5.457 6.204 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.023 -7.226 6.332 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.263 -6.466 4.741 1.00 0.00 H new ATOM 377 N ILE A 26 -3.117 -10.366 3.822 1.00 0.00 N ATOM 378 CA ILE A 26 -3.047 -11.807 3.610 1.00 0.00 C ATOM 379 C ILE A 26 -2.425 -12.133 2.256 1.00 0.00 C ATOM 380 O ILE A 26 -1.449 -12.878 2.174 1.00 0.00 O ATOM 381 CB ILE A 26 -4.441 -12.456 3.692 1.00 0.00 C ATOM 382 CG1 ILE A 26 -5.080 -12.172 5.053 1.00 0.00 C ATOM 383 CG2 ILE A 26 -4.342 -13.955 3.450 1.00 0.00 C ATOM 384 CD1 ILE A 26 -6.576 -12.395 5.076 1.00 0.00 C ATOM 0 H ILE A 26 -4.042 -10.022 4.081 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.419 -12.213 4.403 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.074 -12.023 2.917 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.614 -12.810 5.804 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.870 -11.140 5.336 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.335 -14.400 3.511 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.923 -14.137 2.460 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.696 -14.404 4.205 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.961 -12.175 6.071 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.053 -11.738 4.349 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.793 -13.433 4.824 1.00 0.00 H new ATOM 396 N GLU A 27 -2.997 -11.569 1.197 1.00 0.00 N ATOM 397 CA GLU A 27 -2.498 -11.800 -0.154 1.00 0.00 C ATOM 398 C GLU A 27 -0.999 -11.525 -0.234 1.00 0.00 C ATOM 399 O GLU A 27 -0.234 -12.341 -0.748 1.00 0.00 O ATOM 400 CB GLU A 27 -3.244 -10.917 -1.155 1.00 0.00 C ATOM 401 CG GLU A 27 -4.752 -11.106 -1.129 1.00 0.00 C ATOM 402 CD GLU A 27 -5.500 -9.910 -1.685 1.00 0.00 C ATOM 403 OE1 GLU A 27 -4.886 -8.828 -1.799 1.00 0.00 O ATOM 404 OE2 GLU A 27 -6.698 -10.054 -2.004 1.00 0.00 O ATOM 0 H GLU A 27 -3.806 -10.949 1.248 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.672 -12.846 -0.404 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.014 -9.872 -0.947 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.877 -11.130 -2.159 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.013 -11.993 -1.706 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.074 -11.286 -0.103 1.00 0.00 H new ATOM 411 N TYR A 28 -0.588 -10.370 0.278 1.00 0.00 N ATOM 412 CA TYR A 28 0.819 -9.985 0.261 1.00 0.00 C ATOM 413 C TYR A 28 1.678 -11.030 0.966 1.00 0.00 C ATOM 414 O TYR A 28 2.683 -11.492 0.423 1.00 0.00 O ATOM 415 CB TYR A 28 1.003 -8.622 0.931 1.00 0.00 C ATOM 416 CG TYR A 28 2.304 -7.941 0.569 1.00 0.00 C ATOM 417 CD1 TYR A 28 2.728 -7.868 -0.753 1.00 0.00 C ATOM 418 CD2 TYR A 28 3.109 -7.371 1.547 1.00 0.00 C ATOM 419 CE1 TYR A 28 3.916 -7.248 -1.088 1.00 0.00 C ATOM 420 CE2 TYR A 28 4.297 -6.747 1.221 1.00 0.00 C ATOM 421 CZ TYR A 28 4.697 -6.688 -0.098 1.00 0.00 C ATOM 422 OH TYR A 28 5.881 -6.069 -0.427 1.00 0.00 O ATOM 0 H TYR A 28 -1.208 -9.685 0.709 1.00 0.00 H new ATOM 0 HA TYR A 28 1.140 -9.919 -0.779 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.173 -7.974 0.651 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.957 -8.749 2.013 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.118 -8.303 -1.531 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.800 -7.417 2.581 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.232 -7.202 -2.120 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.910 -6.308 1.994 1.00 0.00 H new ATOM 0 HH TYR A 28 6.188 -5.527 0.330 1.00 0.00 H new ATOM 432 N ARG A 29 1.275 -11.400 2.177 1.00 0.00 N ATOM 433 CA ARG A 29 2.007 -12.390 2.957 1.00 0.00 C ATOM 434 C ARG A 29 2.247 -13.656 2.140 1.00 0.00 C ATOM 435 O ARG A 29 3.386 -14.094 1.976 1.00 0.00 O ATOM 436 CB ARG A 29 1.240 -12.733 4.235 1.00 0.00 C ATOM 437 CG ARG A 29 2.139 -13.030 5.424 1.00 0.00 C ATOM 438 CD ARG A 29 1.328 -13.350 6.670 1.00 0.00 C ATOM 439 NE ARG A 29 2.156 -13.913 7.733 1.00 0.00 N ATOM 440 CZ ARG A 29 1.726 -14.108 8.974 1.00 0.00 C ATOM 441 NH1 ARG A 29 0.483 -13.787 9.307 1.00 0.00 N ATOM 442 NH2 ARG A 29 2.540 -14.626 9.886 1.00 0.00 N ATOM 0 H ARG A 29 0.445 -11.029 2.639 1.00 0.00 H new ATOM 0 HA ARG A 29 2.973 -11.962 3.225 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.581 -11.902 4.487 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.604 -13.598 4.046 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.791 -13.871 5.187 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.783 -12.172 5.618 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.844 -12.442 7.030 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.536 -14.055 6.416 1.00 0.00 H new ATOM 0 HE ARG A 29 3.117 -14.171 7.510 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.145 -13.389 8.609 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.155 -13.938 10.261 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.497 -14.874 9.634 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.209 -14.775 10.839 1.00 0.00 H new ATOM 456 N GLU A 30 1.167 -14.240 1.631 1.00 0.00 N ATOM 457 CA GLU A 30 1.261 -15.456 0.832 1.00 0.00 C ATOM 458 C GLU A 30 2.243 -15.275 -0.321 1.00 0.00 C ATOM 459 O GLU A 30 3.126 -16.106 -0.537 1.00 0.00 O ATOM 460 CB GLU A 30 -0.116 -15.844 0.289 1.00 0.00 C ATOM 461 CG GLU A 30 -1.119 -16.204 1.372 1.00 0.00 C ATOM 462 CD GLU A 30 -0.708 -17.432 2.161 1.00 0.00 C ATOM 463 OE1 GLU A 30 -0.263 -18.417 1.536 1.00 0.00 O ATOM 464 OE2 GLU A 30 -0.832 -17.408 3.404 1.00 0.00 O ATOM 0 H GLU A 30 0.217 -13.891 1.758 1.00 0.00 H new ATOM 0 HA GLU A 30 1.628 -16.256 1.476 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.511 -15.016 -0.300 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.005 -16.691 -0.387 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.232 -15.360 2.053 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.094 -16.379 0.916 1.00 0.00 H new ATOM 471 N THR A 31 2.082 -14.183 -1.062 1.00 0.00 N ATOM 472 CA THR A 31 2.952 -13.893 -2.195 1.00 0.00 C ATOM 473 C THR A 31 4.414 -13.842 -1.766 1.00 0.00 C ATOM 474 O THR A 31 5.300 -14.302 -2.488 1.00 0.00 O ATOM 475 CB THR A 31 2.577 -12.556 -2.863 1.00 0.00 C ATOM 476 OG1 THR A 31 1.155 -12.458 -2.999 1.00 0.00 O ATOM 477 CG2 THR A 31 3.232 -12.432 -4.230 1.00 0.00 C ATOM 0 H THR A 31 1.357 -13.485 -0.898 1.00 0.00 H new ATOM 0 HA THR A 31 2.815 -14.701 -2.914 1.00 0.00 H new ATOM 0 HB THR A 31 2.938 -11.745 -2.230 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.775 -12.064 -2.186 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.953 -11.480 -4.682 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.315 -12.477 -4.120 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.898 -13.249 -4.869 1.00 0.00 H new ATOM 485 N LEU A 32 4.661 -13.280 -0.588 1.00 0.00 N ATOM 486 CA LEU A 32 6.017 -13.170 -0.062 1.00 0.00 C ATOM 487 C LEU A 32 6.604 -14.548 0.225 1.00 0.00 C ATOM 488 O LEU A 32 7.739 -14.840 -0.150 1.00 0.00 O ATOM 489 CB LEU A 32 6.023 -12.324 1.213 1.00 0.00 C ATOM 490 CG LEU A 32 5.800 -10.824 1.024 1.00 0.00 C ATOM 491 CD1 LEU A 32 5.854 -10.103 2.362 1.00 0.00 C ATOM 492 CD2 LEU A 32 6.830 -10.247 0.064 1.00 0.00 C ATOM 0 H LEU A 32 3.940 -12.893 0.021 1.00 0.00 H new ATOM 0 HA LEU A 32 6.635 -12.683 -0.817 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.250 -12.704 1.881 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.979 -12.468 1.716 1.00 0.00 H new ATOM 0 HG LEU A 32 4.809 -10.676 0.594 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.693 -9.036 2.207 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.077 -10.496 3.018 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.830 -10.260 2.821 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.655 -9.178 -0.058 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.831 -10.407 0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.743 -10.742 -0.903 1.00 0.00 H new ATOM 504 N GLU A 33 5.821 -15.392 0.891 1.00 0.00 N ATOM 505 CA GLU A 33 6.264 -16.740 1.226 1.00 0.00 C ATOM 506 C GLU A 33 6.578 -17.540 -0.035 1.00 0.00 C ATOM 507 O GLU A 33 7.548 -18.294 -0.078 1.00 0.00 O ATOM 508 CB GLU A 33 5.194 -17.462 2.048 1.00 0.00 C ATOM 509 CG GLU A 33 5.171 -17.054 3.511 1.00 0.00 C ATOM 510 CD GLU A 33 3.934 -17.547 4.236 1.00 0.00 C ATOM 511 OE1 GLU A 33 3.636 -18.756 4.144 1.00 0.00 O ATOM 512 OE2 GLU A 33 3.263 -16.724 4.894 1.00 0.00 O ATOM 0 H GLU A 33 4.878 -15.166 1.208 1.00 0.00 H new ATOM 0 HA GLU A 33 7.175 -16.658 1.819 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.216 -17.264 1.609 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.361 -18.537 1.982 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.059 -17.446 4.007 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.220 -15.967 3.582 1.00 0.00 H new ATOM 519 N GLU A 34 5.748 -17.367 -1.059 1.00 0.00 N ATOM 520 CA GLU A 34 5.936 -18.074 -2.321 1.00 0.00 C ATOM 521 C GLU A 34 7.039 -17.422 -3.150 1.00 0.00 C ATOM 522 O GLU A 34 7.653 -18.066 -4.001 1.00 0.00 O ATOM 523 CB GLU A 34 4.630 -18.097 -3.118 1.00 0.00 C ATOM 524 CG GLU A 34 3.607 -19.083 -2.580 1.00 0.00 C ATOM 525 CD GLU A 34 3.773 -20.473 -3.162 1.00 0.00 C ATOM 526 OE1 GLU A 34 3.536 -20.639 -4.377 1.00 0.00 O ATOM 527 OE2 GLU A 34 4.140 -21.394 -2.404 1.00 0.00 O ATOM 0 H GLU A 34 4.940 -16.745 -1.040 1.00 0.00 H new ATOM 0 HA GLU A 34 6.232 -19.098 -2.094 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.195 -17.098 -3.116 1.00 0.00 H new ATOM 0 HB3 GLU A 34 4.852 -18.346 -4.156 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.694 -19.135 -1.495 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.604 -18.718 -2.802 1.00 0.00 H new ATOM 534 N GLN A 35 7.284 -16.141 -2.895 1.00 0.00 N ATOM 535 CA GLN A 35 8.312 -15.401 -3.619 1.00 0.00 C ATOM 536 C GLN A 35 9.706 -15.856 -3.200 1.00 0.00 C ATOM 537 O GLN A 35 10.704 -15.476 -3.812 1.00 0.00 O ATOM 538 CB GLN A 35 8.157 -13.899 -3.374 1.00 0.00 C ATOM 539 CG GLN A 35 7.379 -13.182 -4.465 1.00 0.00 C ATOM 540 CD GLN A 35 7.243 -11.695 -4.203 1.00 0.00 C ATOM 541 OE1 GLN A 35 7.881 -11.150 -3.302 1.00 0.00 O ATOM 542 NE2 GLN A 35 6.407 -11.029 -4.991 1.00 0.00 N ATOM 0 H GLN A 35 6.785 -15.594 -2.193 1.00 0.00 H new ATOM 0 HA GLN A 35 8.188 -15.602 -4.683 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.654 -13.745 -2.419 1.00 0.00 H new ATOM 0 HB3 GLN A 35 9.146 -13.449 -3.289 1.00 0.00 H new ATOM 0 HG2 GLN A 35 7.878 -13.334 -5.422 1.00 0.00 H new ATOM 0 HG3 GLN A 35 6.386 -13.625 -4.549 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.898 -11.520 -5.726 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.274 -10.026 -4.861 1.00 0.00 H new ATOM 551 N GLY A 36 9.768 -16.671 -2.152 1.00 0.00 N ATOM 552 CA GLY A 36 11.044 -17.163 -1.669 1.00 0.00 C ATOM 553 C GLY A 36 11.348 -16.702 -0.257 1.00 0.00 C ATOM 554 O GLY A 36 12.258 -17.218 0.390 1.00 0.00 O ATOM 0 H GLY A 36 8.956 -16.999 -1.629 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.045 -18.253 -1.700 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.836 -16.825 -2.337 1.00 0.00 H new ATOM 558 N MET A 37 10.584 -15.725 0.221 1.00 0.00 N ATOM 559 CA MET A 37 10.776 -15.193 1.565 1.00 0.00 C ATOM 560 C MET A 37 10.659 -16.299 2.609 1.00 0.00 C ATOM 561 O MET A 37 9.586 -16.871 2.805 1.00 0.00 O ATOM 562 CB MET A 37 9.753 -14.093 1.853 1.00 0.00 C ATOM 563 CG MET A 37 9.749 -12.981 0.818 1.00 0.00 C ATOM 564 SD MET A 37 11.005 -11.727 1.140 1.00 0.00 S ATOM 565 CE MET A 37 10.090 -10.591 2.179 1.00 0.00 C ATOM 0 H MET A 37 9.827 -15.286 -0.302 1.00 0.00 H new ATOM 0 HA MET A 37 11.779 -14.769 1.621 1.00 0.00 H new ATOM 0 HB2 MET A 37 8.759 -14.537 1.901 1.00 0.00 H new ATOM 0 HB3 MET A 37 9.959 -13.664 2.834 1.00 0.00 H new ATOM 0 HG2 MET A 37 9.914 -13.410 -0.171 1.00 0.00 H new ATOM 0 HG3 MET A 37 8.766 -12.509 0.801 1.00 0.00 H new ATOM 0 HE1 MET A 37 10.652 -9.664 2.287 1.00 0.00 H new ATOM 0 HE2 MET A 37 9.123 -10.378 1.722 1.00 0.00 H new ATOM 0 HE3 MET A 37 9.937 -11.039 3.161 1.00 0.00 H new ATOM 575 N LYS A 38 11.768 -16.597 3.277 1.00 0.00 N ATOM 576 CA LYS A 38 11.790 -17.634 4.302 1.00 0.00 C ATOM 577 C LYS A 38 12.185 -17.052 5.656 1.00 0.00 C ATOM 578 O LYS A 38 12.080 -17.721 6.683 1.00 0.00 O ATOM 579 CB LYS A 38 12.764 -18.747 3.910 1.00 0.00 C ATOM 580 CG LYS A 38 14.177 -18.255 3.649 1.00 0.00 C ATOM 581 CD LYS A 38 15.148 -19.412 3.479 1.00 0.00 C ATOM 582 CE LYS A 38 16.517 -18.928 3.028 1.00 0.00 C ATOM 583 NZ LYS A 38 17.565 -19.969 3.223 1.00 0.00 N ATOM 0 H LYS A 38 12.665 -16.134 3.127 1.00 0.00 H new ATOM 0 HA LYS A 38 10.786 -18.050 4.384 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.789 -19.493 4.704 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.391 -19.246 3.016 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.188 -17.635 2.752 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.502 -17.624 4.476 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.244 -19.950 4.422 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.751 -20.117 2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 38 16.475 -18.648 1.975 1.00 0.00 H new ATOM 0 HE3 LYS A 38 16.787 -18.031 3.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.484 -19.601 2.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 17.623 -20.218 4.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.320 -20.816 2.671 1.00 0.00 H new ATOM 597 N ASN A 39 12.639 -15.803 5.649 1.00 0.00 N ATOM 598 CA ASN A 39 13.049 -15.132 6.877 1.00 0.00 C ATOM 599 C ASN A 39 11.907 -14.296 7.447 1.00 0.00 C ATOM 600 O ASN A 39 11.078 -13.752 6.717 1.00 0.00 O ATOM 601 CB ASN A 39 14.265 -14.242 6.615 1.00 0.00 C ATOM 602 CG ASN A 39 15.437 -14.584 7.514 1.00 0.00 C ATOM 603 OD1 ASN A 39 15.811 -15.749 7.649 1.00 0.00 O ATOM 604 ND2 ASN A 39 16.022 -13.567 8.136 1.00 0.00 N ATOM 0 H ASN A 39 12.732 -15.235 4.807 1.00 0.00 H new ATOM 0 HA ASN A 39 13.317 -15.896 7.607 1.00 0.00 H new ATOM 0 HB2 ASN A 39 14.568 -14.344 5.573 1.00 0.00 H new ATOM 0 HB3 ASN A 39 13.987 -13.199 6.766 1.00 0.00 H new ATOM 0 HD21 ASN A 39 16.815 -13.736 8.755 1.00 0.00 H new ATOM 0 HD22 ASN A 39 15.679 -12.617 7.995 1.00 0.00 H new ATOM 611 N PRO A 40 11.861 -14.190 8.784 1.00 0.00 N ATOM 612 CA PRO A 40 10.826 -13.422 9.482 1.00 0.00 C ATOM 613 C PRO A 40 10.979 -11.919 9.271 1.00 0.00 C ATOM 614 O PRO A 40 10.016 -11.230 8.936 1.00 0.00 O ATOM 615 CB PRO A 40 11.051 -13.780 10.953 1.00 0.00 C ATOM 616 CG PRO A 40 12.487 -14.169 11.034 1.00 0.00 C ATOM 617 CD PRO A 40 12.816 -14.813 9.716 1.00 0.00 C ATOM 0 HA PRO A 40 9.826 -13.660 9.119 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.833 -12.933 11.604 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.401 -14.598 11.265 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.118 -13.298 11.211 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.658 -14.860 11.860 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.848 -14.621 9.422 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.691 -15.895 9.755 1.00 0.00 H new ATOM 625 N GLU A 41 12.194 -11.419 9.468 1.00 0.00 N ATOM 626 CA GLU A 41 12.471 -9.997 9.299 1.00 0.00 C ATOM 627 C GLU A 41 12.041 -9.520 7.914 1.00 0.00 C ATOM 628 O GLU A 41 11.419 -8.467 7.775 1.00 0.00 O ATOM 629 CB GLU A 41 13.960 -9.716 9.508 1.00 0.00 C ATOM 630 CG GLU A 41 14.517 -10.306 10.793 1.00 0.00 C ATOM 631 CD GLU A 41 15.835 -9.678 11.200 1.00 0.00 C ATOM 632 OE1 GLU A 41 16.851 -9.940 10.522 1.00 0.00 O ATOM 633 OE2 GLU A 41 15.852 -8.925 12.196 1.00 0.00 O ATOM 0 H GLU A 41 13.002 -11.977 9.745 1.00 0.00 H new ATOM 0 HA GLU A 41 11.897 -9.450 10.047 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.519 -10.117 8.662 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.120 -8.638 9.514 1.00 0.00 H new ATOM 0 HG2 GLU A 41 13.791 -10.170 11.595 1.00 0.00 H new ATOM 0 HG3 GLU A 41 14.654 -11.380 10.666 1.00 0.00 H new ATOM 640 N GLU A 42 12.378 -10.303 6.894 1.00 0.00 N ATOM 641 CA GLU A 42 12.029 -9.960 5.521 1.00 0.00 C ATOM 642 C GLU A 42 10.520 -9.784 5.371 1.00 0.00 C ATOM 643 O GLU A 42 10.041 -8.697 5.046 1.00 0.00 O ATOM 644 CB GLU A 42 12.525 -11.042 4.559 1.00 0.00 C ATOM 645 CG GLU A 42 13.268 -10.490 3.354 1.00 0.00 C ATOM 646 CD GLU A 42 13.978 -11.571 2.562 1.00 0.00 C ATOM 647 OE1 GLU A 42 14.206 -12.664 3.122 1.00 0.00 O ATOM 648 OE2 GLU A 42 14.306 -11.325 1.382 1.00 0.00 O ATOM 0 H GLU A 42 12.892 -11.179 6.993 1.00 0.00 H new ATOM 0 HA GLU A 42 12.514 -9.015 5.275 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.182 -11.724 5.099 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.673 -11.627 4.213 1.00 0.00 H new ATOM 0 HG2 GLU A 42 12.564 -9.971 2.704 1.00 0.00 H new ATOM 0 HG3 GLU A 42 13.997 -9.751 3.688 1.00 0.00 H new ATOM 655 N ILE A 43 9.779 -10.860 5.609 1.00 0.00 N ATOM 656 CA ILE A 43 8.326 -10.825 5.501 1.00 0.00 C ATOM 657 C ILE A 43 7.735 -9.734 6.388 1.00 0.00 C ATOM 658 O ILE A 43 7.009 -8.862 5.913 1.00 0.00 O ATOM 659 CB ILE A 43 7.700 -12.179 5.886 1.00 0.00 C ATOM 660 CG1 ILE A 43 8.290 -13.301 5.029 1.00 0.00 C ATOM 661 CG2 ILE A 43 6.187 -12.126 5.731 1.00 0.00 C ATOM 662 CD1 ILE A 43 7.708 -14.663 5.333 1.00 0.00 C ATOM 0 H ILE A 43 10.161 -11.767 5.878 1.00 0.00 H new ATOM 0 HA ILE A 43 8.092 -10.609 4.459 1.00 0.00 H new ATOM 0 HB ILE A 43 7.932 -12.386 6.931 1.00 0.00 H new ATOM 0 HG12 ILE A 43 8.123 -13.070 3.977 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.369 -13.334 5.180 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.759 -13.090 6.007 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.782 -11.350 6.380 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.935 -11.900 4.695 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.172 -15.409 4.688 1.00 0.00 H new ATOM 0 HD12 ILE A 43 7.898 -14.915 6.376 1.00 0.00 H new ATOM 0 HD13 ILE A 43 6.633 -14.647 5.154 1.00 0.00 H new ATOM 674 N GLU A 44 8.053 -9.790 7.677 1.00 0.00 N ATOM 675 CA GLU A 44 7.554 -8.805 8.630 1.00 0.00 C ATOM 676 C GLU A 44 7.831 -7.386 8.141 1.00 0.00 C ATOM 677 O GLU A 44 7.001 -6.491 8.298 1.00 0.00 O ATOM 678 CB GLU A 44 8.197 -9.018 10.002 1.00 0.00 C ATOM 679 CG GLU A 44 7.695 -10.257 10.724 1.00 0.00 C ATOM 680 CD GLU A 44 8.648 -10.729 11.805 1.00 0.00 C ATOM 681 OE1 GLU A 44 9.875 -10.597 11.612 1.00 0.00 O ATOM 682 OE2 GLU A 44 8.168 -11.231 12.842 1.00 0.00 O ATOM 0 H GLU A 44 8.653 -10.506 8.086 1.00 0.00 H new ATOM 0 HA GLU A 44 6.476 -8.937 8.718 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.278 -9.092 9.880 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.006 -8.143 10.623 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.723 -10.045 11.169 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.546 -11.059 10.001 1.00 0.00 H new ATOM 689 N ARG A 45 9.004 -7.190 7.548 1.00 0.00 N ATOM 690 CA ARG A 45 9.392 -5.880 7.037 1.00 0.00 C ATOM 691 C ARG A 45 8.466 -5.442 5.906 1.00 0.00 C ATOM 692 O ARG A 45 7.787 -4.419 6.006 1.00 0.00 O ATOM 693 CB ARG A 45 10.839 -5.910 6.543 1.00 0.00 C ATOM 694 CG ARG A 45 11.328 -4.573 6.010 1.00 0.00 C ATOM 695 CD ARG A 45 12.839 -4.445 6.128 1.00 0.00 C ATOM 696 NE ARG A 45 13.334 -3.215 5.515 1.00 0.00 N ATOM 697 CZ ARG A 45 14.619 -2.882 5.471 1.00 0.00 C ATOM 698 NH1 ARG A 45 15.533 -3.682 6.001 1.00 0.00 N ATOM 699 NH2 ARG A 45 14.991 -1.745 4.896 1.00 0.00 N ATOM 0 H ARG A 45 9.702 -7.921 7.409 1.00 0.00 H new ATOM 0 HA ARG A 45 9.308 -5.160 7.851 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.487 -6.224 7.361 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.930 -6.660 5.758 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.033 -4.466 4.966 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.849 -3.763 6.561 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.123 -4.466 7.180 1.00 0.00 H new ATOM 0 HD3 ARG A 45 13.314 -5.303 5.653 1.00 0.00 H new ATOM 0 HE ARG A 45 12.656 -2.577 5.098 1.00 0.00 H new ATOM 0 HH11 ARG A 45 15.250 -4.556 6.444 1.00 0.00 H new ATOM 0 HH12 ARG A 45 16.519 -3.424 5.966 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.290 -1.127 4.488 1.00 0.00 H new ATOM 0 HH22 ARG A 45 15.978 -1.490 4.862 1.00 0.00 H new ATOM 713 N LYS A 46 8.444 -6.221 4.830 1.00 0.00 N ATOM 714 CA LYS A 46 7.602 -5.915 3.680 1.00 0.00 C ATOM 715 C LYS A 46 6.145 -5.754 4.100 1.00 0.00 C ATOM 716 O LYS A 46 5.505 -4.750 3.786 1.00 0.00 O ATOM 717 CB LYS A 46 7.722 -7.019 2.627 1.00 0.00 C ATOM 718 CG LYS A 46 9.079 -7.065 1.945 1.00 0.00 C ATOM 719 CD LYS A 46 8.991 -7.708 0.571 1.00 0.00 C ATOM 720 CE LYS A 46 10.175 -7.322 -0.302 1.00 0.00 C ATOM 721 NZ LYS A 46 10.552 -8.414 -1.241 1.00 0.00 N ATOM 0 H LYS A 46 9.000 -7.070 4.730 1.00 0.00 H new ATOM 0 HA LYS A 46 7.944 -4.973 3.251 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.529 -7.982 3.099 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.950 -6.874 1.871 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.474 -6.053 1.850 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.780 -7.624 2.565 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.954 -8.792 0.677 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.064 -7.404 0.084 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.930 -6.424 -0.869 1.00 0.00 H new ATOM 0 HE3 LYS A 46 11.028 -7.077 0.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.363 -8.111 -1.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.810 -9.264 -0.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.747 -8.631 -1.862 1.00 0.00 H new ATOM 735 N VAL A 47 5.626 -6.749 4.812 1.00 0.00 N ATOM 736 CA VAL A 47 4.244 -6.717 5.278 1.00 0.00 C ATOM 737 C VAL A 47 3.962 -5.447 6.073 1.00 0.00 C ATOM 738 O VAL A 47 3.000 -4.732 5.798 1.00 0.00 O ATOM 739 CB VAL A 47 3.918 -7.941 6.153 1.00 0.00 C ATOM 740 CG1 VAL A 47 2.491 -7.860 6.674 1.00 0.00 C ATOM 741 CG2 VAL A 47 4.136 -9.228 5.371 1.00 0.00 C ATOM 0 H VAL A 47 6.142 -7.588 5.079 1.00 0.00 H new ATOM 0 HA VAL A 47 3.610 -6.735 4.391 1.00 0.00 H new ATOM 0 HB VAL A 47 4.593 -7.944 7.009 1.00 0.00 H new ATOM 0 HG11 VAL A 47 2.279 -8.734 7.290 1.00 0.00 H new ATOM 0 HG12 VAL A 47 2.373 -6.956 7.272 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.798 -7.832 5.833 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.901 -10.083 6.005 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.487 -9.236 4.495 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.177 -9.288 5.052 1.00 0.00 H new ATOM 751 N GLU A 48 4.809 -5.174 7.061 1.00 0.00 N ATOM 752 CA GLU A 48 4.650 -3.990 7.897 1.00 0.00 C ATOM 753 C GLU A 48 4.523 -2.733 7.042 1.00 0.00 C ATOM 754 O GLU A 48 3.598 -1.940 7.219 1.00 0.00 O ATOM 755 CB GLU A 48 5.836 -3.851 8.854 1.00 0.00 C ATOM 756 CG GLU A 48 5.666 -4.625 10.150 1.00 0.00 C ATOM 757 CD GLU A 48 6.885 -4.536 11.047 1.00 0.00 C ATOM 758 OE1 GLU A 48 7.828 -5.331 10.849 1.00 0.00 O ATOM 759 OE2 GLU A 48 6.897 -3.671 11.947 1.00 0.00 O ATOM 0 H GLU A 48 5.611 -5.756 7.302 1.00 0.00 H new ATOM 0 HA GLU A 48 3.735 -4.107 8.478 1.00 0.00 H new ATOM 0 HB2 GLU A 48 6.740 -4.195 8.351 1.00 0.00 H new ATOM 0 HB3 GLU A 48 5.982 -2.796 9.087 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.797 -4.243 10.686 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.464 -5.671 9.920 1.00 0.00 H new ATOM 766 N ILE A 49 5.458 -2.558 6.114 1.00 0.00 N ATOM 767 CA ILE A 49 5.451 -1.399 5.231 1.00 0.00 C ATOM 768 C ILE A 49 4.132 -1.294 4.473 1.00 0.00 C ATOM 769 O ILE A 49 3.539 -0.220 4.383 1.00 0.00 O ATOM 770 CB ILE A 49 6.610 -1.455 4.219 1.00 0.00 C ATOM 771 CG1 ILE A 49 7.952 -1.511 4.950 1.00 0.00 C ATOM 772 CG2 ILE A 49 6.558 -0.253 3.287 1.00 0.00 C ATOM 773 CD1 ILE A 49 9.073 -2.085 4.112 1.00 0.00 C ATOM 0 H ILE A 49 6.230 -3.205 5.954 1.00 0.00 H new ATOM 0 HA ILE A 49 5.575 -0.520 5.863 1.00 0.00 H new ATOM 0 HB ILE A 49 6.506 -2.360 3.620 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.226 -0.505 5.268 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.840 -2.111 5.853 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.384 -0.307 2.577 1.00 0.00 H new ATOM 0 HG22 ILE A 49 5.613 -0.254 2.744 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.640 0.664 3.871 1.00 0.00 H new ATOM 0 HD11 ILE A 49 9.994 -2.094 4.694 1.00 0.00 H new ATOM 0 HD12 ILE A 49 8.821 -3.103 3.815 1.00 0.00 H new ATOM 0 HD13 ILE A 49 9.212 -1.472 3.222 1.00 0.00 H new ATOM 785 N ASN A 50 3.678 -2.419 3.929 1.00 0.00 N ATOM 786 CA ASN A 50 2.428 -2.454 3.178 1.00 0.00 C ATOM 787 C ASN A 50 1.252 -2.045 4.060 1.00 0.00 C ATOM 788 O ASN A 50 0.460 -1.177 3.694 1.00 0.00 O ATOM 789 CB ASN A 50 2.190 -3.854 2.609 1.00 0.00 C ATOM 790 CG ASN A 50 1.557 -3.818 1.231 1.00 0.00 C ATOM 791 OD1 ASN A 50 1.893 -2.972 0.403 1.00 0.00 O ATOM 792 ND2 ASN A 50 0.634 -4.740 0.980 1.00 0.00 N ATOM 0 H ASN A 50 4.157 -3.317 3.994 1.00 0.00 H new ATOM 0 HA ASN A 50 2.507 -1.743 2.355 1.00 0.00 H new ATOM 0 HB2 ASN A 50 3.139 -4.388 2.556 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.546 -4.414 3.287 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.173 -4.766 0.071 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.387 -5.422 1.697 1.00 0.00 H new ATOM 799 N ARG A 51 1.145 -2.678 5.224 1.00 0.00 N ATOM 800 CA ARG A 51 0.066 -2.380 6.159 1.00 0.00 C ATOM 801 C ARG A 51 -0.001 -0.885 6.454 1.00 0.00 C ATOM 802 O ARG A 51 -1.033 -0.245 6.246 1.00 0.00 O ATOM 803 CB ARG A 51 0.261 -3.160 7.461 1.00 0.00 C ATOM 804 CG ARG A 51 -0.864 -2.962 8.463 1.00 0.00 C ATOM 805 CD ARG A 51 -0.632 -3.772 9.729 1.00 0.00 C ATOM 806 NE ARG A 51 0.639 -3.438 10.367 1.00 0.00 N ATOM 807 CZ ARG A 51 1.091 -4.037 11.463 1.00 0.00 C ATOM 808 NH1 ARG A 51 0.380 -4.996 12.039 1.00 0.00 N ATOM 809 NH2 ARG A 51 2.256 -3.677 11.984 1.00 0.00 N ATOM 0 H ARG A 51 1.792 -3.400 5.542 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.874 -2.684 5.699 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.347 -4.222 7.229 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.202 -2.856 7.919 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -0.945 -1.905 8.716 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.811 -3.255 8.011 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.448 -3.592 10.429 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -0.648 -4.835 9.488 1.00 0.00 H new ATOM 0 HE ARG A 51 1.211 -2.705 9.948 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -0.516 -5.276 11.641 1.00 0.00 H new ATOM 0 HH12 ARG A 51 0.729 -5.454 12.881 1.00 0.00 H new ATOM 0 HH21 ARG A 51 2.806 -2.940 11.543 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.602 -4.137 12.826 1.00 0.00 H new ATOM 823 N LYS A 52 1.105 -0.333 6.940 1.00 0.00 N ATOM 824 CA LYS A 52 1.174 1.087 7.264 1.00 0.00 C ATOM 825 C LYS A 52 0.752 1.938 6.071 1.00 0.00 C ATOM 826 O LYS A 52 -0.053 2.860 6.207 1.00 0.00 O ATOM 827 CB LYS A 52 2.592 1.465 7.697 1.00 0.00 C ATOM 828 CG LYS A 52 2.992 0.886 9.043 1.00 0.00 C ATOM 829 CD LYS A 52 4.005 1.769 9.751 1.00 0.00 C ATOM 830 CE LYS A 52 3.326 2.897 10.513 1.00 0.00 C ATOM 831 NZ LYS A 52 4.314 3.783 11.189 1.00 0.00 N ATOM 0 H LYS A 52 1.967 -0.848 7.118 1.00 0.00 H new ATOM 0 HA LYS A 52 0.486 1.280 8.087 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.297 1.123 6.940 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.672 2.551 7.740 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.107 0.772 9.669 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.412 -0.110 8.901 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.595 1.166 10.441 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.698 2.187 9.021 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.720 3.487 9.825 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.647 2.477 11.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.812 4.539 11.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.875 3.226 11.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.946 4.204 10.478 1.00 0.00 H new ATOM 845 N ARG A 53 1.298 1.622 4.901 1.00 0.00 N ATOM 846 CA ARG A 53 0.977 2.358 3.684 1.00 0.00 C ATOM 847 C ARG A 53 -0.525 2.339 3.417 1.00 0.00 C ATOM 848 O ARG A 53 -1.117 3.361 3.068 1.00 0.00 O ATOM 849 CB ARG A 53 1.726 1.762 2.490 1.00 0.00 C ATOM 850 CG ARG A 53 3.083 2.399 2.242 1.00 0.00 C ATOM 851 CD ARG A 53 3.494 2.284 0.783 1.00 0.00 C ATOM 852 NE ARG A 53 2.651 3.097 -0.089 1.00 0.00 N ATOM 853 CZ ARG A 53 2.778 3.131 -1.411 1.00 0.00 C ATOM 854 NH1 ARG A 53 3.709 2.400 -2.010 1.00 0.00 N ATOM 855 NH2 ARG A 53 1.972 3.895 -2.137 1.00 0.00 N ATOM 0 H ARG A 53 1.965 0.861 4.770 1.00 0.00 H new ATOM 0 HA ARG A 53 1.291 3.393 3.822 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.861 0.693 2.653 1.00 0.00 H new ATOM 0 HB3 ARG A 53 1.113 1.873 1.595 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.051 3.450 2.530 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.832 1.918 2.871 1.00 0.00 H new ATOM 0 HD2 ARG A 53 4.533 2.594 0.674 1.00 0.00 H new ATOM 0 HD3 ARG A 53 3.438 1.241 0.472 1.00 0.00 H new ATOM 0 HE ARG A 53 1.925 3.670 0.340 1.00 0.00 H new ATOM 0 HH11 ARG A 53 4.329 1.810 -1.455 1.00 0.00 H new ATOM 0 HH12 ARG A 53 3.804 2.428 -3.025 1.00 0.00 H new ATOM 0 HH21 ARG A 53 1.254 4.457 -1.680 1.00 0.00 H new ATOM 0 HH22 ARG A 53 2.071 3.920 -3.152 1.00 0.00 H new ATOM 869 N LEU A 54 -1.135 1.171 3.583 1.00 0.00 N ATOM 870 CA LEU A 54 -2.569 1.018 3.360 1.00 0.00 C ATOM 871 C LEU A 54 -3.366 1.892 4.323 1.00 0.00 C ATOM 872 O LEU A 54 -4.164 2.729 3.901 1.00 0.00 O ATOM 873 CB LEU A 54 -2.978 -0.447 3.525 1.00 0.00 C ATOM 874 CG LEU A 54 -2.881 -1.316 2.271 1.00 0.00 C ATOM 875 CD1 LEU A 54 -3.132 -2.776 2.613 1.00 0.00 C ATOM 876 CD2 LEU A 54 -3.865 -0.837 1.213 1.00 0.00 C ATOM 0 H LEU A 54 -0.660 0.316 3.871 1.00 0.00 H new ATOM 0 HA LEU A 54 -2.789 1.337 2.341 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.355 -0.892 4.300 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -4.006 -0.478 3.886 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.872 -1.227 1.867 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -3.059 -3.379 1.708 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -2.389 -3.113 3.335 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -4.129 -2.883 3.041 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -3.782 -1.467 0.327 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.880 -0.896 1.607 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -3.639 0.195 0.946 1.00 0.00 H new ATOM 888 N GLU A 55 -3.142 1.693 5.618 1.00 0.00 N ATOM 889 CA GLU A 55 -3.839 2.464 6.641 1.00 0.00 C ATOM 890 C GLU A 55 -3.712 3.961 6.374 1.00 0.00 C ATOM 891 O GLU A 55 -4.663 4.720 6.562 1.00 0.00 O ATOM 892 CB GLU A 55 -3.285 2.133 8.028 1.00 0.00 C ATOM 893 CG GLU A 55 -3.959 0.940 8.684 1.00 0.00 C ATOM 894 CD GLU A 55 -3.529 0.747 10.126 1.00 0.00 C ATOM 895 OE1 GLU A 55 -2.994 1.708 10.718 1.00 0.00 O ATOM 896 OE2 GLU A 55 -3.728 -0.363 10.661 1.00 0.00 O ATOM 0 H GLU A 55 -2.484 1.005 5.984 1.00 0.00 H new ATOM 0 HA GLU A 55 -4.895 2.194 6.606 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.216 1.936 7.945 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -3.399 3.004 8.673 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.040 1.072 8.646 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -3.728 0.039 8.116 1.00 0.00 H new ATOM 903 N VAL A 56 -2.529 4.380 5.935 1.00 0.00 N ATOM 904 CA VAL A 56 -2.275 5.785 5.641 1.00 0.00 C ATOM 905 C VAL A 56 -2.944 6.203 4.337 1.00 0.00 C ATOM 906 O VAL A 56 -3.321 7.363 4.164 1.00 0.00 O ATOM 907 CB VAL A 56 -0.766 6.076 5.548 1.00 0.00 C ATOM 908 CG1 VAL A 56 -0.523 7.539 5.211 1.00 0.00 C ATOM 909 CG2 VAL A 56 -0.069 5.696 6.846 1.00 0.00 C ATOM 0 H VAL A 56 -1.731 3.765 5.775 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.698 6.362 6.464 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.346 5.469 4.746 1.00 0.00 H new ATOM 0 HG11 VAL A 56 0.549 7.725 5.150 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.987 7.774 4.253 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -0.956 8.168 5.988 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.997 5.908 6.762 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.491 6.274 7.668 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.213 4.633 7.039 1.00 0.00 H new ATOM 919 N ASP A 57 -3.089 5.252 3.422 1.00 0.00 N ATOM 920 CA ASP A 57 -3.715 5.521 2.132 1.00 0.00 C ATOM 921 C ASP A 57 -5.228 5.653 2.279 1.00 0.00 C ATOM 922 O ASP A 57 -5.875 6.371 1.517 1.00 0.00 O ATOM 923 CB ASP A 57 -3.382 4.407 1.138 1.00 0.00 C ATOM 924 CG ASP A 57 -2.121 4.695 0.347 1.00 0.00 C ATOM 925 OD1 ASP A 57 -1.315 5.536 0.799 1.00 0.00 O ATOM 926 OD2 ASP A 57 -1.939 4.080 -0.724 1.00 0.00 O ATOM 0 H ASP A 57 -2.782 4.288 3.549 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.321 6.465 1.754 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.263 3.467 1.677 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.217 4.276 0.450 1.00 0.00 H new ATOM 931 N TYR A 58 -5.785 4.954 3.262 1.00 0.00 N ATOM 932 CA TYR A 58 -7.222 4.991 3.506 1.00 0.00 C ATOM 933 C TYR A 58 -7.592 6.167 4.404 1.00 0.00 C ATOM 934 O TYR A 58 -8.668 6.748 4.274 1.00 0.00 O ATOM 935 CB TYR A 58 -7.685 3.681 4.146 1.00 0.00 C ATOM 936 CG TYR A 58 -7.856 2.551 3.156 1.00 0.00 C ATOM 937 CD1 TYR A 58 -8.929 2.532 2.273 1.00 0.00 C ATOM 938 CD2 TYR A 58 -6.947 1.502 3.104 1.00 0.00 C ATOM 939 CE1 TYR A 58 -9.091 1.502 1.367 1.00 0.00 C ATOM 940 CE2 TYR A 58 -7.099 0.469 2.200 1.00 0.00 C ATOM 941 CZ TYR A 58 -8.173 0.473 1.334 1.00 0.00 C ATOM 942 OH TYR A 58 -8.329 -0.556 0.434 1.00 0.00 O ATOM 0 H TYR A 58 -5.263 4.355 3.902 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.725 5.117 2.547 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.962 3.382 4.905 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.632 3.851 4.658 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.649 3.337 2.296 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.107 1.494 3.782 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.931 1.502 0.689 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.381 -0.337 2.171 1.00 0.00 H new ATOM 0 HH TYR A 58 -7.596 -1.198 0.541 1.00 0.00 H new ATOM 952 N GLY A 59 -6.689 6.514 5.317 1.00 0.00 N ATOM 953 CA GLY A 59 -6.937 7.619 6.224 1.00 0.00 C ATOM 954 C GLY A 59 -7.309 7.153 7.618 1.00 0.00 C ATOM 955 O GLY A 59 -8.241 7.678 8.228 1.00 0.00 O ATOM 0 H GLY A 59 -5.790 6.049 5.444 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.047 8.246 6.279 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -7.740 8.239 5.825 1.00 0.00 H new ATOM 959 N LEU A 60 -6.580 6.164 8.123 1.00 0.00 N ATOM 960 CA LEU A 60 -6.838 5.626 9.454 1.00 0.00 C ATOM 961 C LEU A 60 -5.759 6.065 10.438 1.00 0.00 C ATOM 962 O LEU A 60 -5.999 6.147 11.643 1.00 0.00 O ATOM 963 CB LEU A 60 -6.907 4.099 9.403 1.00 0.00 C ATOM 964 CG LEU A 60 -8.204 3.503 8.853 1.00 0.00 C ATOM 965 CD1 LEU A 60 -8.331 3.786 7.364 1.00 0.00 C ATOM 966 CD2 LEU A 60 -8.259 2.006 9.121 1.00 0.00 C ATOM 0 H LEU A 60 -5.806 5.718 7.631 1.00 0.00 H new ATOM 0 HA LEU A 60 -7.796 6.016 9.797 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.078 3.738 8.794 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.753 3.715 10.411 1.00 0.00 H new ATOM 0 HG LEU A 60 -9.044 3.974 9.364 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.259 3.355 6.990 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -8.338 4.863 7.198 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -7.486 3.343 6.836 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -9.188 1.599 8.723 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -7.413 1.518 8.637 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -8.215 1.827 10.195 1.00 0.00 H new ATOM 978 N SER A 61 -4.570 6.349 9.916 1.00 0.00 N ATOM 979 CA SER A 61 -3.452 6.779 10.749 1.00 0.00 C ATOM 980 C SER A 61 -3.039 8.208 10.409 1.00 0.00 C ATOM 981 O SER A 61 -2.802 9.024 11.297 1.00 0.00 O ATOM 982 CB SER A 61 -2.262 5.835 10.569 1.00 0.00 C ATOM 983 OG SER A 61 -2.284 4.798 11.535 1.00 0.00 O ATOM 0 H SER A 61 -4.356 6.289 8.921 1.00 0.00 H new ATOM 0 HA SER A 61 -3.774 6.751 11.790 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.283 5.404 9.568 1.00 0.00 H new ATOM 0 HB3 SER A 61 -1.332 6.397 10.655 1.00 0.00 H new ATOM 0 HG SER A 61 -2.517 3.951 11.101 1.00 0.00 H new