USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 352 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 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.348 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -4:sc= 1.2 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS : no HD1:sc= -0.303 X(o=-0.3,f=-0.0048) USER MOD Single : A 55 HIS : no HE2:sc= 0.698 K(o=0.7,f=-2.2!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N MET A 9 6.354 -9.392 5.385 1.00 10.00 N ATOM 141 CA MET A 9 6.118 -9.240 6.844 1.00 10.00 C ATOM 142 C MET A 9 4.833 -8.419 7.104 1.00 10.00 C ATOM 143 O MET A 9 4.589 -7.423 6.406 1.00 50.00 O ATOM 144 CB MET A 9 7.348 -8.548 7.510 1.00 50.00 C ATOM 145 CG MET A 9 7.675 -7.142 6.967 1.00 50.00 C ATOM 146 SD MET A 9 9.112 -6.388 7.760 1.00 50.00 S ATOM 147 CE MET A 9 9.166 -4.790 6.945 1.00 75.00 C ATOM 0 HA MET A 9 5.986 -10.229 7.283 1.00 10.00 H new ATOM 0 HB2 MET A 9 7.168 -8.475 8.583 1.00 50.00 H new ATOM 0 HB3 MET A 9 8.222 -9.186 7.376 1.00 50.00 H new ATOM 0 HG2 MET A 9 7.853 -7.207 5.894 1.00 50.00 H new ATOM 0 HG3 MET A 9 6.809 -6.495 7.108 1.00 50.00 H new ATOM 0 HE1 MET A 9 10.004 -4.212 7.333 1.00 75.00 H new ATOM 0 HE2 MET A 9 9.290 -4.933 5.872 1.00 75.00 H new ATOM 0 HE3 MET A 9 8.236 -4.253 7.135 1.00 75.00 H new ATOM 157 N VAL A 10 3.997 -8.859 8.075 1.00 10.00 N ATOM 158 CA VAL A 10 2.725 -8.174 8.361 1.00 10.00 C ATOM 159 C VAL A 10 3.018 -6.770 8.894 1.00 10.00 C ATOM 160 O VAL A 10 3.988 -6.568 9.655 1.00 50.00 O ATOM 161 CB VAL A 10 1.772 -8.956 9.356 1.00 50.00 C ATOM 162 CG1 VAL A 10 1.685 -10.447 8.982 1.00 50.00 C ATOM 163 CG2 VAL A 10 2.139 -8.752 10.849 1.00 50.00 C ATOM 0 H VAL A 10 4.181 -9.673 8.662 1.00 10.00 H new ATOM 0 HA VAL A 10 2.179 -8.124 7.419 1.00 10.00 H new ATOM 0 HB VAL A 10 0.780 -8.520 9.240 1.00 50.00 H new ATOM 0 HG11 VAL A 10 1.024 -10.960 9.681 1.00 50.00 H new ATOM 0 HG12 VAL A 10 1.290 -10.546 7.971 1.00 50.00 H new ATOM 0 HG13 VAL A 10 2.679 -10.892 9.029 1.00 50.00 H new ATOM 0 HG21 VAL A 10 1.446 -9.315 11.474 1.00 50.00 H new ATOM 0 HG22 VAL A 10 3.155 -9.104 11.025 1.00 50.00 H new ATOM 0 HG23 VAL A 10 2.074 -7.693 11.098 1.00 50.00 H new ATOM 173 N GLY A 11 2.221 -5.802 8.461 1.00 10.00 N ATOM 174 CA GLY A 11 2.444 -4.428 8.820 1.00 10.00 C ATOM 175 C GLY A 11 3.482 -3.739 7.941 1.00 10.00 C ATOM 176 O GLY A 11 3.930 -2.641 8.300 1.00 50.00 O ATOM 0 H GLY A 11 1.413 -5.955 7.858 1.00 10.00 H new ATOM 0 HA2 GLY A 11 1.502 -3.884 8.753 1.00 10.00 H new ATOM 0 HA3 GLY A 11 2.767 -4.379 9.860 1.00 10.00 H new ATOM 180 N ASP A 12 3.890 -4.389 6.815 1.00 10.00 N ATOM 181 CA ASP A 12 4.956 -3.871 5.916 1.00 10.00 C ATOM 182 C ASP A 12 4.681 -2.397 5.547 1.00 10.00 C ATOM 183 O ASP A 12 3.643 -2.079 4.955 1.00 50.00 O ATOM 184 CB ASP A 12 5.075 -4.718 4.619 1.00 50.00 C ATOM 185 CG ASP A 12 6.325 -4.414 3.748 1.00 50.00 C ATOM 186 OD1 ASP A 12 7.181 -3.575 4.135 1.00 50.00 O ATOM 187 OD2 ASP A 12 6.440 -5.009 2.655 1.00 50.00 O ATOM 0 H ASP A 12 3.493 -5.277 6.509 1.00 10.00 H new ATOM 0 HA ASP A 12 5.899 -3.942 6.457 1.00 10.00 H new ATOM 0 HB2 ASP A 12 5.089 -5.773 4.892 1.00 50.00 H new ATOM 0 HB3 ASP A 12 4.182 -4.557 4.015 1.00 50.00 H new ATOM 192 N THR A 13 5.627 -1.523 5.907 1.00 10.00 N ATOM 193 CA THR A 13 5.440 -0.078 5.840 1.00 10.00 C ATOM 194 C THR A 13 5.489 0.369 4.381 1.00 10.00 C ATOM 195 O THR A 13 6.532 0.265 3.735 1.00 50.00 O ATOM 196 CB THR A 13 6.527 0.664 6.671 1.00 50.00 C ATOM 197 OG1 THR A 13 6.530 0.135 8.007 1.00 50.00 O ATOM 198 CG2 THR A 13 6.288 2.184 6.728 1.00 50.00 C ATOM 0 H THR A 13 6.545 -1.803 6.253 1.00 10.00 H new ATOM 0 HA THR A 13 4.468 0.172 6.265 1.00 10.00 H new ATOM 0 HB THR A 13 7.488 0.503 6.182 1.00 50.00 H new ATOM 0 HG1 THR A 13 7.213 0.594 8.539 1.00 50.00 H new ATOM 0 HG21 THR A 13 7.074 2.654 7.319 1.00 50.00 H new ATOM 0 HG22 THR A 13 6.301 2.592 5.718 1.00 50.00 H new ATOM 0 HG23 THR A 13 5.320 2.383 7.188 1.00 50.00 H new ATOM 206 N VAL A 14 4.334 0.798 3.862 1.00 10.00 N ATOM 207 CA VAL A 14 4.174 1.252 2.474 1.00 10.00 C ATOM 208 C VAL A 14 3.393 2.576 2.433 1.00 10.00 C ATOM 209 O VAL A 14 2.685 2.925 3.375 1.00 50.00 O ATOM 210 CB VAL A 14 3.444 0.175 1.578 1.00 50.00 C ATOM 211 CG1 VAL A 14 4.274 -1.126 1.478 1.00 50.00 C ATOM 212 CG2 VAL A 14 2.010 -0.106 2.080 1.00 50.00 C ATOM 0 H VAL A 14 3.470 0.841 4.402 1.00 10.00 H new ATOM 0 HA VAL A 14 5.174 1.403 2.067 1.00 10.00 H new ATOM 0 HB VAL A 14 3.358 0.589 0.574 1.00 50.00 H new ATOM 0 HG11 VAL A 14 3.746 -1.848 0.855 1.00 50.00 H new ATOM 0 HG12 VAL A 14 5.245 -0.905 1.034 1.00 50.00 H new ATOM 0 HG13 VAL A 14 4.418 -1.543 2.475 1.00 50.00 H new ATOM 0 HG21 VAL A 14 1.540 -0.852 1.439 1.00 50.00 H new ATOM 0 HG22 VAL A 14 2.049 -0.480 3.103 1.00 50.00 H new ATOM 0 HG23 VAL A 14 1.428 0.815 2.053 1.00 50.00 H new ATOM 222 N TRP A 15 3.573 3.326 1.348 1.00 10.00 N ATOM 223 CA TRP A 15 2.749 4.487 1.008 1.00 10.00 C ATOM 224 C TRP A 15 1.748 4.066 -0.064 1.00 10.00 C ATOM 225 O TRP A 15 2.091 3.270 -0.951 1.00 50.00 O ATOM 226 CB TRP A 15 3.640 5.629 0.465 1.00 50.00 C ATOM 227 CG TRP A 15 4.624 6.194 1.463 1.00 50.00 C ATOM 228 CD1 TRP A 15 4.456 6.310 2.817 1.00 50.00 C ATOM 229 CD2 TRP A 15 5.933 6.717 1.177 1.00 50.00 C ATOM 230 NE1 TRP A 15 5.574 6.867 3.382 1.00 50.00 N ATOM 231 CE2 TRP A 15 6.491 7.132 2.398 1.00 50.00 C ATOM 232 CE3 TRP A 15 6.681 6.876 0.006 1.00 50.00 C ATOM 233 CZ2 TRP A 15 7.764 7.694 2.485 1.00 50.00 C ATOM 234 CZ3 TRP A 15 7.943 7.434 0.090 1.00 50.00 C ATOM 235 CH2 TRP A 15 8.474 7.839 1.323 1.00 50.00 C ATOM 0 H TRP A 15 4.309 3.141 0.667 1.00 10.00 H new ATOM 0 HA TRP A 15 2.227 4.845 1.896 1.00 10.00 H new ATOM 0 HB2 TRP A 15 4.192 5.260 -0.400 1.00 50.00 H new ATOM 0 HB3 TRP A 15 2.998 6.436 0.113 1.00 50.00 H new ATOM 0 HD1 TRP A 15 3.573 6.007 3.360 1.00 50.00 H new ATOM 0 HE1 TRP A 15 5.703 7.054 4.376 1.00 50.00 H new ATOM 0 HE3 TRP A 15 6.279 6.568 -0.948 1.00 50.00 H new ATOM 0 HZ2 TRP A 15 8.175 8.004 3.434 1.00 50.00 H new ATOM 0 HZ3 TRP A 15 8.529 7.560 -0.808 1.00 50.00 H new ATOM 0 HH2 TRP A 15 9.462 8.274 1.357 1.00 50.00 H new ATOM 246 N VAL A 16 0.524 4.596 0.004 1.00 10.00 N ATOM 247 CA VAL A 16 -0.481 4.403 -1.043 1.00 10.00 C ATOM 248 C VAL A 16 -0.679 5.728 -1.801 1.00 10.00 C ATOM 249 O VAL A 16 -1.106 6.747 -1.226 1.00 50.00 O ATOM 250 CB VAL A 16 -1.852 3.840 -0.499 1.00 50.00 C ATOM 251 CG1 VAL A 16 -2.917 3.766 -1.621 1.00 50.00 C ATOM 252 CG2 VAL A 16 -1.643 2.442 0.136 1.00 50.00 C ATOM 0 H VAL A 16 0.203 5.169 0.784 1.00 10.00 H new ATOM 0 HA VAL A 16 -0.108 3.639 -1.725 1.00 10.00 H new ATOM 0 HB VAL A 16 -2.217 4.527 0.264 1.00 50.00 H new ATOM 0 HG11 VAL A 16 -3.849 3.374 -1.213 1.00 50.00 H new ATOM 0 HG12 VAL A 16 -3.089 4.763 -2.026 1.00 50.00 H new ATOM 0 HG13 VAL A 16 -2.564 3.108 -2.415 1.00 50.00 H new ATOM 0 HG21 VAL A 16 -2.596 2.065 0.507 1.00 50.00 H new ATOM 0 HG22 VAL A 16 -1.249 1.757 -0.615 1.00 50.00 H new ATOM 0 HG23 VAL A 16 -0.937 2.520 0.963 1.00 50.00 H new ATOM 262 N ARG A 17 -0.262 5.689 -3.071 1.00 10.00 N ATOM 263 CA ARG A 17 -0.421 6.752 -4.056 1.00 10.00 C ATOM 264 C ARG A 17 -1.914 6.977 -4.382 1.00 10.00 C ATOM 265 O ARG A 17 -2.556 6.124 -5.001 1.00 50.00 O ATOM 266 CB ARG A 17 0.387 6.348 -5.318 1.00 50.00 C ATOM 267 CG ARG A 17 0.222 7.274 -6.532 1.00 50.00 C ATOM 268 CD ARG A 17 1.049 6.825 -7.749 1.00 50.00 C ATOM 269 NE ARG A 17 2.502 6.989 -7.553 1.00 50.00 N ATOM 270 CZ ARG A 17 3.448 6.189 -8.072 1.00 50.00 C ATOM 271 NH1 ARG A 17 3.119 5.126 -8.819 1.00 75.00 N ATOM 272 NH2 ARG A 17 4.730 6.478 -7.873 1.00 75.00 N ATOM 0 H ARG A 17 0.218 4.874 -3.453 1.00 10.00 H new ATOM 0 HA ARG A 17 -0.044 7.697 -3.666 1.00 10.00 H new ATOM 0 HB2 ARG A 17 1.444 6.308 -5.054 1.00 50.00 H new ATOM 0 HB3 ARG A 17 0.093 5.340 -5.609 1.00 50.00 H new ATOM 0 HG2 ARG A 17 -0.831 7.314 -6.810 1.00 50.00 H new ATOM 0 HG3 ARG A 17 0.517 8.286 -6.253 1.00 50.00 H new ATOM 0 HD2 ARG A 17 0.833 5.778 -7.961 1.00 50.00 H new ATOM 0 HD3 ARG A 17 0.739 7.398 -8.623 1.00 50.00 H new ATOM 0 HE ARG A 17 2.813 7.772 -6.978 1.00 50.00 H new ATOM 0 HH11 ARG A 17 2.138 4.914 -9.001 1.00 75.00 H new ATOM 0 HH12 ARG A 17 3.850 4.529 -9.206 1.00 75.00 H new ATOM 0 HH21 ARG A 17 4.989 7.302 -7.330 1.00 75.00 H new ATOM 0 HH22 ARG A 17 5.455 5.876 -8.263 1.00 75.00 H new ATOM 286 N ARG A 18 -2.452 8.118 -3.925 1.00 10.00 N ATOM 287 CA ARG A 18 -3.858 8.523 -4.150 1.00 10.00 C ATOM 288 C ARG A 18 -3.910 9.849 -4.929 1.00 10.00 C ATOM 289 O ARG A 18 -3.096 10.739 -4.699 1.00 50.00 O ATOM 290 CB ARG A 18 -4.591 8.668 -2.792 1.00 50.00 C ATOM 291 CG ARG A 18 -6.080 9.063 -2.909 1.00 50.00 C ATOM 292 CD ARG A 18 -6.778 9.166 -1.547 1.00 50.00 C ATOM 293 NE ARG A 18 -6.760 7.892 -0.816 1.00 75.00 N ATOM 294 CZ ARG A 18 -7.590 7.557 0.179 1.00 75.00 C ATOM 295 NH1 ARG A 18 -8.550 8.384 0.597 1.00 75.00 N ATOM 296 NH2 ARG A 18 -7.443 6.388 0.762 1.00 75.00 N ATOM 0 H ARG A 18 -1.920 8.798 -3.381 1.00 10.00 H new ATOM 0 HA ARG A 18 -4.358 7.754 -4.739 1.00 10.00 H new ATOM 0 HB2 ARG A 18 -4.520 7.724 -2.252 1.00 50.00 H new ATOM 0 HB3 ARG A 18 -4.075 9.418 -2.193 1.00 50.00 H new ATOM 0 HG2 ARG A 18 -6.158 10.020 -3.425 1.00 50.00 H new ATOM 0 HG3 ARG A 18 -6.599 8.327 -3.523 1.00 50.00 H new ATOM 0 HD2 ARG A 18 -6.289 9.934 -0.947 1.00 50.00 H new ATOM 0 HD3 ARG A 18 -7.810 9.485 -1.693 1.00 50.00 H new ATOM 0 HE ARG A 18 -6.057 7.206 -1.089 1.00 75.00 H new ATOM 0 HH11 ARG A 18 -8.665 9.297 0.156 1.00 75.00 H new ATOM 0 HH12 ARG A 18 -9.169 8.104 1.358 1.00 75.00 H new ATOM 0 HH21 ARG A 18 -6.706 5.754 0.454 1.00 75.00 H new ATOM 0 HH22 ARG A 18 -8.066 6.115 1.522 1.00 75.00 H new ATOM 443 N ARG A 27 -0.625 11.781 -5.482 1.00 10.00 N ATOM 444 CA ARG A 27 0.199 12.031 -4.289 1.00 10.00 C ATOM 445 C ARG A 27 0.085 10.855 -3.300 1.00 10.00 C ATOM 446 O ARG A 27 -1.016 10.454 -2.938 1.00 50.00 O ATOM 447 CB ARG A 27 -0.315 13.341 -3.645 1.00 50.00 C ATOM 448 CG ARG A 27 0.370 13.767 -2.328 1.00 50.00 C ATOM 449 CD ARG A 27 -0.296 15.017 -1.715 1.00 50.00 C ATOM 450 NE ARG A 27 -0.199 16.197 -2.604 1.00 50.00 N ATOM 451 CZ ARG A 27 -1.238 16.914 -3.076 1.00 75.00 C ATOM 452 NH1 ARG A 27 -2.493 16.594 -2.764 1.00 75.00 N ATOM 453 NH2 ARG A 27 -1.003 17.951 -3.875 1.00 75.00 N ATOM 0 HA ARG A 27 1.251 12.125 -4.558 1.00 10.00 H new ATOM 0 HB2 ARG A 27 -0.198 14.148 -4.369 1.00 50.00 H new ATOM 0 HB3 ARG A 27 -1.383 13.234 -3.457 1.00 50.00 H new ATOM 0 HG2 ARG A 27 0.327 12.945 -1.614 1.00 50.00 H new ATOM 0 HG3 ARG A 27 1.424 13.972 -2.516 1.00 50.00 H new ATOM 0 HD2 ARG A 27 -1.345 14.804 -1.511 1.00 50.00 H new ATOM 0 HD3 ARG A 27 0.175 15.245 -0.759 1.00 50.00 H new ATOM 0 HE ARG A 27 0.736 16.493 -2.884 1.00 50.00 H new ATOM 0 HH11 ARG A 27 -2.680 15.795 -2.159 1.00 75.00 H new ATOM 0 HH12 ARG A 27 -3.267 17.148 -3.131 1.00 75.00 H new ATOM 0 HH21 ARG A 27 -0.045 18.196 -4.124 1.00 75.00 H new ATOM 0 HH22 ARG A 27 -1.781 18.501 -4.239 1.00 75.00 H new ATOM 467 N TRP A 28 1.229 10.321 -2.854 1.00 10.00 N ATOM 468 CA TRP A 28 1.265 9.234 -1.850 1.00 10.00 C ATOM 469 C TRP A 28 0.977 9.777 -0.447 1.00 10.00 C ATOM 470 O TRP A 28 1.250 10.946 -0.170 1.00 50.00 O ATOM 471 CB TRP A 28 2.645 8.499 -1.864 1.00 50.00 C ATOM 472 CG TRP A 28 3.864 9.403 -1.704 1.00 50.00 C ATOM 473 CD1 TRP A 28 4.648 9.895 -2.708 1.00 50.00 C ATOM 474 CD2 TRP A 28 4.441 9.908 -0.477 1.00 50.00 C ATOM 475 NE1 TRP A 28 5.646 10.675 -2.195 1.00 50.00 N ATOM 476 CE2 TRP A 28 5.546 10.698 -0.836 1.00 50.00 C ATOM 477 CE3 TRP A 28 4.132 9.774 0.886 1.00 50.00 C ATOM 478 CZ2 TRP A 28 6.336 11.349 0.101 1.00 50.00 C ATOM 479 CZ3 TRP A 28 4.918 10.420 1.817 1.00 50.00 C ATOM 480 CH2 TRP A 28 6.010 11.201 1.420 1.00 50.00 C ATOM 0 H TRP A 28 2.151 10.622 -3.171 1.00 10.00 H new ATOM 0 HA TRP A 28 0.488 8.517 -2.115 1.00 10.00 H new ATOM 0 HB2 TRP A 28 2.653 7.760 -1.063 1.00 50.00 H new ATOM 0 HB3 TRP A 28 2.738 7.953 -2.803 1.00 50.00 H new ATOM 0 HD1 TRP A 28 4.500 9.696 -3.759 1.00 50.00 H new ATOM 0 HE1 TRP A 28 6.354 11.163 -2.743 1.00 50.00 H new ATOM 0 HE3 TRP A 28 3.291 9.174 1.201 1.00 50.00 H new ATOM 0 HZ2 TRP A 28 7.179 11.952 -0.202 1.00 50.00 H new ATOM 0 HZ3 TRP A 28 4.688 10.322 2.868 1.00 50.00 H new ATOM 0 HH2 TRP A 28 6.607 11.697 2.171 1.00 50.00 H new ATOM 491 N LYS A 29 0.412 8.930 0.424 1.00 10.00 N ATOM 492 CA LYS A 29 0.435 9.143 1.894 1.00 10.00 C ATOM 493 C LYS A 29 0.644 7.807 2.606 1.00 10.00 C ATOM 494 O LYS A 29 0.482 6.740 2.004 1.00 50.00 O ATOM 495 CB LYS A 29 -0.838 9.865 2.452 1.00 50.00 C ATOM 496 CG LYS A 29 -0.958 11.357 2.059 1.00 50.00 C ATOM 497 CD LYS A 29 -2.029 12.126 2.864 1.00 50.00 C ATOM 498 CE LYS A 29 -3.442 11.542 2.736 1.00 50.00 C ATOM 499 NZ LYS A 29 -3.931 11.544 1.335 1.00 75.00 N ATOM 0 H LYS A 29 -0.074 8.079 0.140 1.00 10.00 H new ATOM 0 HA LYS A 29 1.269 9.815 2.096 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -1.723 9.337 2.097 1.00 50.00 H new ATOM 0 HB3 LYS A 29 -0.835 9.789 3.539 1.00 50.00 H new ATOM 0 HG2 LYS A 29 0.008 11.840 2.202 1.00 50.00 H new ATOM 0 HG3 LYS A 29 -1.195 11.426 0.997 1.00 50.00 H new ATOM 0 HD2 LYS A 29 -1.743 12.133 3.916 1.00 50.00 H new ATOM 0 HD3 LYS A 29 -2.044 13.164 2.531 1.00 50.00 H new ATOM 0 HE2 LYS A 29 -3.446 10.521 3.118 1.00 50.00 H new ATOM 0 HE3 LYS A 29 -4.128 12.118 3.358 1.00 50.00 H new ATOM 0 HZ1 LYS A 29 -4.889 11.140 1.301 1.00 75.00 H new ATOM 0 HZ2 LYS A 29 -3.954 12.520 0.977 1.00 75.00 H new ATOM 0 HZ3 LYS A 29 -3.294 10.973 0.744 1.00 75.00 H new ATOM 513 N GLY A 30 1.020 7.888 3.890 1.00 10.00 N ATOM 514 CA GLY A 30 1.262 6.725 4.719 1.00 10.00 C ATOM 515 C GLY A 30 1.383 7.120 6.200 1.00 10.00 C ATOM 516 O GLY A 30 0.938 8.210 6.579 1.00 50.00 O ATOM 0 H GLY A 30 1.163 8.774 4.375 1.00 10.00 H new ATOM 0 HA2 GLY A 30 0.449 6.010 4.595 1.00 10.00 H new ATOM 0 HA3 GLY A 30 2.176 6.227 4.396 1.00 10.00 H new ATOM 520 N PRO A 31 1.965 6.250 7.081 1.00 10.00 N ATOM 521 CA PRO A 31 2.450 4.902 6.713 1.00 10.00 C ATOM 522 C PRO A 31 1.333 3.821 6.761 1.00 10.00 C ATOM 523 O PRO A 31 0.758 3.532 7.819 1.00 50.00 O ATOM 524 CB PRO A 31 3.542 4.650 7.778 1.00 50.00 C ATOM 525 CG PRO A 31 3.043 5.359 9.008 1.00 50.00 C ATOM 526 CD PRO A 31 2.217 6.544 8.520 1.00 50.00 C ATOM 0 HA PRO A 31 2.810 4.846 5.686 1.00 10.00 H new ATOM 0 HB2 PRO A 31 3.678 3.584 7.962 1.00 50.00 H new ATOM 0 HB3 PRO A 31 4.507 5.043 7.458 1.00 50.00 H new ATOM 0 HG2 PRO A 31 2.438 4.691 9.622 1.00 50.00 H new ATOM 0 HG3 PRO A 31 3.875 5.695 9.627 1.00 50.00 H new ATOM 0 HD2 PRO A 31 1.284 6.635 9.077 1.00 50.00 H new ATOM 0 HD3 PRO A 31 2.756 7.483 8.646 1.00 50.00 H new ATOM 534 N TYR A 32 1.007 3.269 5.583 1.00 10.00 N ATOM 535 CA TYR A 32 0.145 2.080 5.454 1.00 10.00 C ATOM 536 C TYR A 32 0.944 0.810 5.790 1.00 10.00 C ATOM 537 O TYR A 32 2.175 0.845 5.881 1.00 50.00 O ATOM 538 CB TYR A 32 -0.462 1.998 4.029 1.00 50.00 C ATOM 539 CG TYR A 32 -1.545 3.046 3.731 1.00 50.00 C ATOM 540 CD1 TYR A 32 -1.219 4.342 3.327 1.00 50.00 C ATOM 541 CD2 TYR A 32 -2.905 2.726 3.845 1.00 50.00 C ATOM 542 CE1 TYR A 32 -2.203 5.277 3.054 1.00 50.00 C ATOM 543 CE2 TYR A 32 -3.890 3.655 3.571 1.00 50.00 C ATOM 544 CZ TYR A 32 -3.535 4.930 3.174 1.00 50.00 C ATOM 545 OH TYR A 32 -4.515 5.864 2.891 1.00 50.00 O ATOM 0 H TYR A 32 1.334 3.634 4.689 1.00 10.00 H new ATOM 0 HA TYR A 32 -0.679 2.164 6.162 1.00 10.00 H new ATOM 0 HB2 TYR A 32 0.341 2.108 3.300 1.00 50.00 H new ATOM 0 HB3 TYR A 32 -0.888 1.005 3.887 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -0.180 4.620 3.226 1.00 50.00 H new ATOM 0 HD2 TYR A 32 -3.189 1.731 4.154 1.00 50.00 H new ATOM 0 HE1 TYR A 32 -1.930 6.276 2.748 1.00 50.00 H new ATOM 0 HE2 TYR A 32 -4.932 3.386 3.667 1.00 50.00 H new ATOM 0 HH TYR A 32 -5.399 5.461 3.023 1.00 50.00 H new ATOM 555 N THR A 33 0.227 -0.304 5.977 1.00 10.00 N ATOM 556 CA THR A 33 0.792 -1.545 6.534 1.00 10.00 C ATOM 557 C THR A 33 0.233 -2.793 5.807 1.00 10.00 C ATOM 558 O THR A 33 -0.936 -3.113 5.962 1.00 50.00 O ATOM 559 CB THR A 33 0.445 -1.606 8.068 1.00 50.00 C ATOM 560 OG1 THR A 33 -0.945 -1.295 8.278 1.00 50.00 O ATOM 561 CG2 THR A 33 1.309 -0.650 8.920 1.00 50.00 C ATOM 0 H THR A 33 -0.764 -0.374 5.747 1.00 10.00 H new ATOM 0 HA THR A 33 1.873 -1.543 6.392 1.00 10.00 H new ATOM 0 HB THR A 33 0.661 -2.624 8.391 1.00 50.00 H new ATOM 0 HG1 THR A 33 -1.149 -1.338 9.236 1.00 50.00 H new ATOM 0 HG21 THR A 33 1.023 -0.738 9.968 1.00 50.00 H new ATOM 0 HG22 THR A 33 2.361 -0.913 8.808 1.00 50.00 H new ATOM 0 HG23 THR A 33 1.154 0.376 8.586 1.00 50.00 H new ATOM 569 N VAL A 34 1.086 -3.513 5.042 1.00 10.00 N ATOM 570 CA VAL A 34 0.665 -4.713 4.276 1.00 10.00 C ATOM 571 C VAL A 34 0.685 -5.955 5.178 1.00 10.00 C ATOM 572 O VAL A 34 1.708 -6.256 5.803 1.00 50.00 O ATOM 573 CB VAL A 34 1.577 -4.966 3.010 1.00 50.00 C ATOM 574 CG1 VAL A 34 1.111 -6.206 2.204 1.00 50.00 C ATOM 575 CG2 VAL A 34 1.635 -3.716 2.112 1.00 50.00 C ATOM 0 H VAL A 34 2.074 -3.284 4.938 1.00 10.00 H new ATOM 0 HA VAL A 34 -0.350 -4.526 3.924 1.00 10.00 H new ATOM 0 HB VAL A 34 2.584 -5.172 3.372 1.00 50.00 H new ATOM 0 HG11 VAL A 34 1.763 -6.346 1.342 1.00 50.00 H new ATOM 0 HG12 VAL A 34 1.155 -7.090 2.839 1.00 50.00 H new ATOM 0 HG13 VAL A 34 0.087 -6.055 1.863 1.00 50.00 H new ATOM 0 HG21 VAL A 34 2.269 -3.917 1.249 1.00 50.00 H new ATOM 0 HG22 VAL A 34 0.630 -3.464 1.773 1.00 50.00 H new ATOM 0 HG23 VAL A 34 2.047 -2.880 2.678 1.00 50.00 H new ATOM 585 N LEU A 35 -0.458 -6.658 5.239 1.00 10.00 N ATOM 586 CA LEU A 35 -0.615 -7.902 6.018 1.00 10.00 C ATOM 587 C LEU A 35 -0.478 -9.129 5.097 1.00 10.00 C ATOM 588 O LEU A 35 0.215 -10.106 5.428 1.00 50.00 O ATOM 589 CB LEU A 35 -2.006 -7.915 6.707 1.00 50.00 C ATOM 590 CG LEU A 35 -2.326 -6.712 7.643 1.00 50.00 C ATOM 591 CD1 LEU A 35 -3.748 -6.833 8.221 1.00 50.00 C ATOM 592 CD2 LEU A 35 -1.275 -6.573 8.764 1.00 50.00 C ATOM 0 H LEU A 35 -1.306 -6.379 4.746 1.00 10.00 H new ATOM 0 HA LEU A 35 0.166 -7.944 6.778 1.00 10.00 H new ATOM 0 HB2 LEU A 35 -2.771 -7.958 5.932 1.00 50.00 H new ATOM 0 HB3 LEU A 35 -2.091 -8.833 7.289 1.00 50.00 H new ATOM 0 HG LEU A 35 -2.282 -5.802 7.044 1.00 50.00 H new ATOM 0 HD11 LEU A 35 -3.950 -5.982 8.872 1.00 50.00 H new ATOM 0 HD12 LEU A 35 -4.472 -6.847 7.406 1.00 50.00 H new ATOM 0 HD13 LEU A 35 -3.830 -7.756 8.795 1.00 50.00 H new ATOM 0 HD21 LEU A 35 -1.530 -5.724 9.398 1.00 50.00 H new ATOM 0 HD22 LEU A 35 -1.261 -7.483 9.364 1.00 50.00 H new ATOM 0 HD23 LEU A 35 -0.291 -6.414 8.323 1.00 50.00 H new ATOM 604 N LEU A 36 -1.157 -9.059 3.934 1.00 10.00 N ATOM 605 CA LEU A 36 -1.259 -10.186 2.982 1.00 10.00 C ATOM 606 C LEU A 36 -0.959 -9.686 1.563 1.00 10.00 C ATOM 607 O LEU A 36 -1.134 -8.505 1.270 1.00 50.00 O ATOM 608 CB LEU A 36 -2.687 -10.811 3.069 1.00 50.00 C ATOM 609 CG LEU A 36 -2.956 -12.097 2.212 1.00 50.00 C ATOM 610 CD1 LEU A 36 -2.062 -13.268 2.662 1.00 50.00 C ATOM 611 CD2 LEU A 36 -4.451 -12.491 2.250 1.00 50.00 C ATOM 0 H LEU A 36 -1.650 -8.220 3.628 1.00 10.00 H new ATOM 0 HA LEU A 36 -0.531 -10.957 3.235 1.00 10.00 H new ATOM 0 HB2 LEU A 36 -2.888 -11.052 4.113 1.00 50.00 H new ATOM 0 HB3 LEU A 36 -3.408 -10.050 2.773 1.00 50.00 H new ATOM 0 HG LEU A 36 -2.699 -11.863 1.179 1.00 50.00 H new ATOM 0 HD11 LEU A 36 -2.273 -14.144 2.048 1.00 50.00 H new ATOM 0 HD12 LEU A 36 -1.014 -12.990 2.549 1.00 50.00 H new ATOM 0 HD13 LEU A 36 -2.265 -13.500 3.707 1.00 50.00 H new ATOM 0 HD21 LEU A 36 -4.607 -13.386 1.647 1.00 50.00 H new ATOM 0 HD22 LEU A 36 -4.749 -12.691 3.279 1.00 50.00 H new ATOM 0 HD23 LEU A 36 -5.053 -11.675 1.850 1.00 50.00 H new ATOM 623 N THR A 37 -0.479 -10.581 0.688 1.00 10.00 N ATOM 624 CA THR A 37 -0.209 -10.261 -0.729 1.00 10.00 C ATOM 625 C THR A 37 -0.950 -11.253 -1.644 1.00 10.00 C ATOM 626 O THR A 37 -1.151 -12.416 -1.280 1.00 50.00 O ATOM 627 CB THR A 37 1.324 -10.305 -1.059 1.00 50.00 C ATOM 628 OG1 THR A 37 1.829 -11.638 -0.910 1.00 50.00 O ATOM 629 CG2 THR A 37 2.146 -9.353 -0.165 1.00 50.00 C ATOM 0 H THR A 37 -0.266 -11.547 0.938 1.00 10.00 H new ATOM 0 HA THR A 37 -0.566 -9.246 -0.905 1.00 10.00 H new ATOM 0 HB THR A 37 1.431 -9.975 -2.092 1.00 50.00 H new ATOM 0 HG1 THR A 37 2.786 -11.651 -1.121 1.00 50.00 H new ATOM 0 HG21 THR A 37 3.200 -9.421 -0.434 1.00 50.00 H new ATOM 0 HG22 THR A 37 1.800 -8.329 -0.309 1.00 50.00 H new ATOM 0 HG23 THR A 37 2.019 -9.635 0.880 1.00 50.00 H new ATOM 637 N THR A 38 -1.351 -10.773 -2.828 1.00 10.00 N ATOM 638 CA THR A 38 -1.986 -11.567 -3.904 1.00 10.00 C ATOM 639 C THR A 38 -1.403 -11.079 -5.267 1.00 10.00 C ATOM 640 O THR A 38 -0.731 -10.031 -5.289 1.00 50.00 O ATOM 641 CB THR A 38 -3.566 -11.433 -3.866 1.00 50.00 C ATOM 642 OG1 THR A 38 -3.959 -10.062 -3.889 1.00 50.00 O ATOM 643 CG2 THR A 38 -4.193 -12.114 -2.631 1.00 50.00 C ATOM 0 H THR A 38 -1.242 -9.790 -3.078 1.00 10.00 H new ATOM 0 HA THR A 38 -1.766 -12.626 -3.765 1.00 10.00 H new ATOM 0 HB THR A 38 -3.934 -11.943 -4.756 1.00 50.00 H new ATOM 0 HG1 THR A 38 -3.162 -9.493 -3.862 1.00 50.00 H new ATOM 0 HG21 THR A 38 -5.276 -11.990 -2.658 1.00 50.00 H new ATOM 0 HG22 THR A 38 -3.949 -13.176 -2.638 1.00 50.00 H new ATOM 0 HG23 THR A 38 -3.798 -11.657 -1.724 1.00 50.00 H new ATOM 651 N PRO A 39 -1.593 -11.830 -6.415 1.00 10.00 N ATOM 652 CA PRO A 39 -1.048 -11.420 -7.743 1.00 10.00 C ATOM 653 C PRO A 39 -1.426 -9.962 -8.131 1.00 10.00 C ATOM 654 O PRO A 39 -2.599 -9.658 -8.386 1.00 50.00 O ATOM 655 CB PRO A 39 -1.663 -12.460 -8.737 1.00 50.00 C ATOM 656 CG PRO A 39 -2.743 -13.164 -7.966 1.00 50.00 C ATOM 657 CD PRO A 39 -2.285 -13.141 -6.525 1.00 50.00 C ATOM 0 HA PRO A 39 0.042 -11.418 -7.748 1.00 10.00 H new ATOM 0 HB2 PRO A 39 -2.070 -11.966 -9.620 1.00 50.00 H new ATOM 0 HB3 PRO A 39 -0.907 -13.164 -9.085 1.00 50.00 H new ATOM 0 HG2 PRO A 39 -3.702 -12.659 -8.082 1.00 50.00 H new ATOM 0 HG3 PRO A 39 -2.876 -14.186 -8.320 1.00 50.00 H new ATOM 0 HD2 PRO A 39 -3.124 -13.214 -5.834 1.00 50.00 H new ATOM 0 HD3 PRO A 39 -1.615 -13.971 -6.301 1.00 50.00 H new ATOM 665 N THR A 40 -0.403 -9.074 -8.085 1.00 10.00 N ATOM 666 CA THR A 40 -0.473 -7.657 -8.514 1.00 10.00 C ATOM 667 C THR A 40 -1.456 -6.816 -7.644 1.00 10.00 C ATOM 668 O THR A 40 -1.896 -5.726 -8.042 1.00 50.00 O ATOM 669 CB THR A 40 -0.806 -7.549 -10.056 1.00 50.00 C ATOM 670 OG1 THR A 40 -0.144 -8.621 -10.767 1.00 50.00 O ATOM 671 CG2 THR A 40 -0.346 -6.210 -10.667 1.00 50.00 C ATOM 0 H THR A 40 0.521 -9.332 -7.738 1.00 10.00 H new ATOM 0 HA THR A 40 0.515 -7.224 -8.355 1.00 10.00 H new ATOM 0 HB THR A 40 -1.890 -7.615 -10.154 1.00 50.00 H new ATOM 0 HG1 THR A 40 -0.351 -8.556 -11.723 1.00 50.00 H new ATOM 0 HG21 THR A 40 -0.599 -6.188 -11.727 1.00 50.00 H new ATOM 0 HG22 THR A 40 -0.846 -5.387 -10.157 1.00 50.00 H new ATOM 0 HG23 THR A 40 0.733 -6.108 -10.549 1.00 50.00 H new ATOM 679 N ALA A 41 -1.751 -7.307 -6.427 1.00 10.00 N ATOM 680 CA ALA A 41 -2.647 -6.621 -5.473 1.00 10.00 C ATOM 681 C ALA A 41 -2.241 -6.994 -4.045 1.00 10.00 C ATOM 682 O ALA A 41 -2.056 -8.162 -3.747 1.00 50.00 O ATOM 683 CB ALA A 41 -4.118 -6.997 -5.747 1.00 50.00 C ATOM 0 H ALA A 41 -1.377 -8.189 -6.076 1.00 10.00 H new ATOM 0 HA ALA A 41 -2.554 -5.542 -5.597 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -4.764 -6.483 -5.035 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -4.387 -6.700 -6.761 1.00 50.00 H new ATOM 0 HB3 ALA A 41 -4.244 -8.074 -5.639 1.00 50.00 H new ATOM 689 N LEU A 42 -2.056 -6.003 -3.169 1.00 10.00 N ATOM 690 CA LEU A 42 -1.603 -6.236 -1.783 1.00 10.00 C ATOM 691 C LEU A 42 -2.720 -5.879 -0.801 1.00 10.00 C ATOM 692 O LEU A 42 -3.289 -4.788 -0.889 1.00 50.00 O ATOM 693 CB LEU A 42 -0.335 -5.388 -1.474 1.00 50.00 C ATOM 694 CG LEU A 42 0.832 -5.487 -2.506 1.00 50.00 C ATOM 695 CD1 LEU A 42 2.058 -4.693 -2.033 1.00 50.00 C ATOM 696 CD2 LEU A 42 1.210 -6.945 -2.815 1.00 50.00 C ATOM 0 H LEU A 42 -2.213 -5.020 -3.392 1.00 10.00 H new ATOM 0 HA LEU A 42 -1.352 -7.291 -1.672 1.00 10.00 H new ATOM 0 HB2 LEU A 42 -0.634 -4.343 -1.395 1.00 50.00 H new ATOM 0 HB3 LEU A 42 0.046 -5.686 -0.497 1.00 50.00 H new ATOM 0 HG LEU A 42 0.473 -5.043 -3.434 1.00 50.00 H new ATOM 0 HD11 LEU A 42 2.855 -4.780 -2.771 1.00 50.00 H new ATOM 0 HD12 LEU A 42 1.788 -3.644 -1.913 1.00 50.00 H new ATOM 0 HD13 LEU A 42 2.403 -5.091 -1.078 1.00 50.00 H new ATOM 0 HD21 LEU A 42 2.026 -6.964 -3.537 1.00 50.00 H new ATOM 0 HD22 LEU A 42 1.526 -7.441 -1.897 1.00 50.00 H new ATOM 0 HD23 LEU A 42 0.346 -7.465 -3.229 1.00 50.00 H new ATOM 708 N LYS A 43 -3.021 -6.778 0.150 1.00 10.00 N ATOM 709 CA LYS A 43 -4.003 -6.493 1.197 1.00 10.00 C ATOM 710 C LYS A 43 -3.306 -5.745 2.340 1.00 10.00 C ATOM 711 O LYS A 43 -2.479 -6.313 3.079 1.00 50.00 O ATOM 712 CB LYS A 43 -4.685 -7.774 1.743 1.00 50.00 C ATOM 713 CG LYS A 43 -5.707 -7.471 2.868 1.00 50.00 C ATOM 714 CD LYS A 43 -6.452 -8.717 3.386 1.00 50.00 C ATOM 715 CE LYS A 43 -7.543 -8.345 4.400 1.00 50.00 C ATOM 716 NZ LYS A 43 -8.330 -9.522 4.857 1.00 75.00 N ATOM 0 H LYS A 43 -2.598 -7.704 0.212 1.00 10.00 H new ATOM 0 HA LYS A 43 -4.791 -5.881 0.758 1.00 10.00 H new ATOM 0 HB2 LYS A 43 -5.191 -8.288 0.926 1.00 50.00 H new ATOM 0 HB3 LYS A 43 -3.922 -8.453 2.123 1.00 50.00 H new ATOM 0 HG2 LYS A 43 -5.186 -6.998 3.701 1.00 50.00 H new ATOM 0 HG3 LYS A 43 -6.437 -6.751 2.498 1.00 50.00 H new ATOM 0 HD2 LYS A 43 -6.901 -9.248 2.547 1.00 50.00 H new ATOM 0 HD3 LYS A 43 -5.740 -9.399 3.851 1.00 50.00 H new ATOM 0 HE2 LYS A 43 -7.082 -7.864 5.263 1.00 50.00 H new ATOM 0 HE3 LYS A 43 -8.217 -7.615 3.951 1.00 50.00 H new ATOM 0 HZ1 LYS A 43 -9.052 -9.213 5.539 1.00 75.00 H new ATOM 0 HZ2 LYS A 43 -8.794 -9.968 4.040 1.00 75.00 H new ATOM 0 HZ3 LYS A 43 -7.695 -10.209 5.311 1.00 75.00 H new ATOM 730 N VAL A 44 -3.655 -4.459 2.440 1.00 10.00 N ATOM 731 CA VAL A 44 -3.195 -3.547 3.487 1.00 10.00 C ATOM 732 C VAL A 44 -4.266 -3.464 4.598 1.00 10.00 C ATOM 733 O VAL A 44 -5.465 -3.622 4.326 1.00 50.00 O ATOM 734 CB VAL A 44 -2.916 -2.126 2.859 1.00 50.00 C ATOM 735 CG1 VAL A 44 -2.481 -1.090 3.911 1.00 50.00 C ATOM 736 CG2 VAL A 44 -1.884 -2.216 1.707 1.00 50.00 C ATOM 0 H VAL A 44 -4.285 -4.012 1.773 1.00 10.00 H new ATOM 0 HA VAL A 44 -2.268 -3.916 3.927 1.00 10.00 H new ATOM 0 HB VAL A 44 -3.862 -1.776 2.445 1.00 50.00 H new ATOM 0 HG11 VAL A 44 -2.302 -0.131 3.425 1.00 50.00 H new ATOM 0 HG12 VAL A 44 -3.267 -0.977 4.658 1.00 50.00 H new ATOM 0 HG13 VAL A 44 -1.565 -1.427 4.397 1.00 50.00 H new ATOM 0 HG21 VAL A 44 -1.712 -1.222 1.294 1.00 50.00 H new ATOM 0 HG22 VAL A 44 -0.946 -2.617 2.090 1.00 50.00 H new ATOM 0 HG23 VAL A 44 -2.267 -2.872 0.926 1.00 50.00 H new ATOM 746 N ASP A 45 -3.820 -3.244 5.840 1.00 10.00 N ATOM 747 CA ASP A 45 -4.696 -3.086 7.009 1.00 10.00 C ATOM 748 C ASP A 45 -5.518 -1.785 6.912 1.00 10.00 C ATOM 749 O ASP A 45 -4.962 -0.709 6.641 1.00 50.00 O ATOM 750 CB ASP A 45 -3.825 -3.091 8.288 1.00 50.00 C ATOM 751 CG ASP A 45 -4.624 -2.963 9.597 1.00 50.00 C ATOM 752 OD1 ASP A 45 -5.367 -3.914 9.941 1.00 50.00 O ATOM 753 OD2 ASP A 45 -4.476 -1.942 10.308 1.00 50.00 O ATOM 0 H ASP A 45 -2.828 -3.170 6.065 1.00 10.00 H new ATOM 0 HA ASP A 45 -5.403 -3.914 7.045 1.00 10.00 H new ATOM 0 HB2 ASP A 45 -3.248 -4.015 8.317 1.00 50.00 H new ATOM 0 HB3 ASP A 45 -3.110 -2.270 8.230 1.00 50.00 H new ATOM 758 N GLY A 46 -6.843 -1.906 7.118 1.00 10.00 N ATOM 759 CA GLY A 46 -7.769 -0.774 7.041 1.00 10.00 C ATOM 760 C GLY A 46 -8.424 -0.635 5.675 1.00 10.00 C ATOM 761 O GLY A 46 -9.316 0.200 5.498 1.00 50.00 O ATOM 0 H GLY A 46 -7.295 -2.792 7.342 1.00 10.00 H new ATOM 0 HA2 GLY A 46 -8.543 -0.893 7.799 1.00 10.00 H new ATOM 0 HA3 GLY A 46 -7.232 0.145 7.276 1.00 10.00 H new ATOM 765 N ILE A 47 -7.969 -1.442 4.705 1.00 10.00 N ATOM 766 CA ILE A 47 -8.482 -1.430 3.324 1.00 10.00 C ATOM 767 C ILE A 47 -9.649 -2.427 3.185 1.00 10.00 C ATOM 768 O ILE A 47 -9.682 -3.443 3.895 1.00 50.00 O ATOM 769 CB ILE A 47 -7.317 -1.774 2.317 1.00 50.00 C ATOM 770 CG1 ILE A 47 -6.172 -0.727 2.454 1.00 50.00 C ATOM 771 CG2 ILE A 47 -7.795 -1.889 0.850 1.00 50.00 C ATOM 772 CD1 ILE A 47 -6.564 0.710 2.179 1.00 50.00 C ATOM 0 H ILE A 47 -7.229 -2.127 4.857 1.00 10.00 H new ATOM 0 HA ILE A 47 -8.857 -0.435 3.086 1.00 10.00 H new ATOM 0 HB ILE A 47 -6.939 -2.761 2.585 1.00 50.00 H new ATOM 0 HG12 ILE A 47 -5.767 -0.788 3.464 1.00 50.00 H new ATOM 0 HG13 ILE A 47 -5.368 -1.003 1.772 1.00 50.00 H new ATOM 0 HG21 ILE A 47 -6.947 -2.127 0.208 1.00 50.00 H new ATOM 0 HG22 ILE A 47 -8.542 -2.679 0.772 1.00 50.00 H new ATOM 0 HG23 ILE A 47 -8.234 -0.942 0.535 1.00 50.00 H new ATOM 0 HD11 ILE A 47 -5.694 1.355 2.302 1.00 50.00 H new ATOM 0 HD12 ILE A 47 -6.938 0.796 1.159 1.00 50.00 H new ATOM 0 HD13 ILE A 47 -7.343 1.015 2.878 1.00 50.00 H new ATOM 784 N ALA A 48 -10.599 -2.110 2.270 1.00 10.00 N ATOM 785 CA ALA A 48 -11.803 -2.922 2.019 1.00 10.00 C ATOM 786 C ALA A 48 -11.447 -4.370 1.638 1.00 10.00 C ATOM 787 O ALA A 48 -12.032 -5.316 2.177 1.00 50.00 O ATOM 788 CB ALA A 48 -12.673 -2.264 0.929 1.00 50.00 C ATOM 0 H ALA A 48 -10.545 -1.277 1.685 1.00 10.00 H new ATOM 0 HA ALA A 48 -12.375 -2.966 2.946 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -13.559 -2.874 0.753 1.00 50.00 H new ATOM 0 HB2 ALA A 48 -12.976 -1.270 1.257 1.00 50.00 H new ATOM 0 HB3 ALA A 48 -12.100 -2.183 0.006 1.00 50.00 H new ATOM 794 N ALA A 49 -10.483 -4.534 0.705 1.00 10.00 N ATOM 795 CA ALA A 49 -9.968 -5.865 0.329 1.00 10.00 C ATOM 796 C ALA A 49 -8.499 -5.807 -0.141 1.00 10.00 C ATOM 797 O ALA A 49 -7.630 -6.462 0.443 1.00 50.00 O ATOM 798 CB ALA A 49 -10.871 -6.486 -0.754 1.00 50.00 C ATOM 0 H ALA A 49 -10.048 -3.761 0.201 1.00 10.00 H new ATOM 0 HA ALA A 49 -9.988 -6.497 1.217 1.00 10.00 H new ATOM 0 HB1 ALA A 49 -10.487 -7.468 -1.028 1.00 50.00 H new ATOM 0 HB2 ALA A 49 -11.885 -6.588 -0.368 1.00 50.00 H new ATOM 0 HB3 ALA A 49 -10.881 -5.842 -1.633 1.00 50.00 H new ATOM 804 N TRP A 50 -8.217 -5.012 -1.195 1.00 10.00 N ATOM 805 CA TRP A 50 -6.860 -4.920 -1.797 1.00 10.00 C ATOM 806 C TRP A 50 -6.536 -3.489 -2.260 1.00 10.00 C ATOM 807 O TRP A 50 -7.437 -2.685 -2.518 1.00 50.00 O ATOM 808 CB TRP A 50 -6.701 -5.882 -3.016 1.00 50.00 C ATOM 809 CG TRP A 50 -6.794 -7.362 -2.696 1.00 50.00 C ATOM 810 CD1 TRP A 50 -5.818 -8.143 -2.140 1.00 50.00 C ATOM 811 CD2 TRP A 50 -7.904 -8.244 -2.960 1.00 50.00 C ATOM 812 NE1 TRP A 50 -6.263 -9.437 -2.020 1.00 50.00 N ATOM 813 CE2 TRP A 50 -7.534 -9.526 -2.519 1.00 50.00 C ATOM 814 CE3 TRP A 50 -9.177 -8.069 -3.519 1.00 50.00 C ATOM 815 CZ2 TRP A 50 -8.384 -10.626 -2.618 1.00 50.00 C ATOM 816 CZ3 TRP A 50 -10.020 -9.159 -3.618 1.00 50.00 C ATOM 817 CH2 TRP A 50 -9.621 -10.424 -3.169 1.00 50.00 C ATOM 0 H TRP A 50 -8.911 -4.420 -1.652 1.00 10.00 H new ATOM 0 HA TRP A 50 -6.164 -5.212 -1.011 1.00 10.00 H new ATOM 0 HB2 TRP A 50 -7.468 -5.638 -3.752 1.00 50.00 H new ATOM 0 HB3 TRP A 50 -5.736 -5.689 -3.485 1.00 50.00 H new ATOM 0 HD1 TRP A 50 -4.841 -7.794 -1.840 1.00 50.00 H new ATOM 0 HE1 TRP A 50 -5.730 -10.210 -1.622 1.00 50.00 H new ATOM 0 HE3 TRP A 50 -9.494 -7.097 -3.867 1.00 50.00 H new ATOM 0 HZ2 TRP A 50 -8.078 -11.602 -2.273 1.00 50.00 H new ATOM 0 HZ3 TRP A 50 -11.002 -9.034 -4.049 1.00 50.00 H new ATOM 0 HH2 TRP A 50 -10.303 -11.257 -3.259 1.00 50.00 H new ATOM 828 N ILE A 51 -5.227 -3.205 -2.355 1.00 10.00 N ATOM 829 CA ILE A 51 -4.663 -2.040 -3.052 1.00 10.00 C ATOM 830 C ILE A 51 -3.731 -2.573 -4.158 1.00 10.00 C ATOM 831 O ILE A 51 -2.743 -3.250 -3.864 1.00 50.00 O ATOM 832 CB ILE A 51 -3.866 -1.084 -2.072 1.00 50.00 C ATOM 833 CG1 ILE A 51 -4.809 -0.441 -1.009 1.00 50.00 C ATOM 834 CG2 ILE A 51 -3.095 0.014 -2.845 1.00 50.00 C ATOM 835 CD1 ILE A 51 -5.884 0.468 -1.580 1.00 50.00 C ATOM 0 H ILE A 51 -4.511 -3.798 -1.936 1.00 10.00 H new ATOM 0 HA ILE A 51 -5.472 -1.442 -3.471 1.00 10.00 H new ATOM 0 HB ILE A 51 -3.137 -1.703 -1.550 1.00 50.00 H new ATOM 0 HG12 ILE A 51 -5.290 -1.237 -0.441 1.00 50.00 H new ATOM 0 HG13 ILE A 51 -4.204 0.132 -0.306 1.00 50.00 H new ATOM 0 HG21 ILE A 51 -2.561 0.650 -2.139 1.00 50.00 H new ATOM 0 HG22 ILE A 51 -2.382 -0.452 -3.525 1.00 50.00 H new ATOM 0 HG23 ILE A 51 -3.799 0.619 -3.417 1.00 50.00 H new ATOM 0 HD11 ILE A 51 -6.491 0.869 -0.768 1.00 50.00 H new ATOM 0 HD12 ILE A 51 -5.416 1.289 -2.123 1.00 50.00 H new ATOM 0 HD13 ILE A 51 -6.518 -0.101 -2.260 1.00 50.00 H new ATOM 847 N HIS A 52 -4.058 -2.261 -5.419 1.00 10.00 N ATOM 848 CA HIS A 52 -3.369 -2.809 -6.603 1.00 10.00 C ATOM 849 C HIS A 52 -1.920 -2.238 -6.665 1.00 10.00 C ATOM 850 O HIS A 52 -1.683 -1.110 -6.216 1.00 50.00 O ATOM 851 CB HIS A 52 -4.203 -2.461 -7.868 1.00 50.00 C ATOM 852 CG HIS A 52 -3.866 -3.231 -9.118 1.00 50.00 C ATOM 853 ND1 HIS A 52 -2.825 -2.926 -9.963 1.00 50.00 N ATOM 854 CD2 HIS A 52 -4.494 -4.289 -9.681 1.00 50.00 C ATOM 855 CE1 HIS A 52 -2.835 -3.763 -10.981 1.00 50.00 C ATOM 856 NE2 HIS A 52 -3.836 -4.596 -10.831 1.00 50.00 N ATOM 0 H HIS A 52 -4.814 -1.616 -5.652 1.00 10.00 H new ATOM 0 HA HIS A 52 -3.286 -3.894 -6.545 1.00 10.00 H new ATOM 0 HB2 HIS A 52 -5.256 -2.623 -7.639 1.00 50.00 H new ATOM 0 HB3 HIS A 52 -4.082 -1.398 -8.077 1.00 50.00 H new ATOM 0 HD2 HIS A 52 -5.362 -4.798 -9.288 1.00 50.00 H new ATOM 0 HE1 HIS A 52 -2.134 -3.763 -11.803 1.00 50.00 H new ATOM 0 HE2 HIS A 52 -4.081 -5.351 -11.472 1.00 50.00 H new ATOM 865 N ALA A 53 -1.001 -3.019 -7.266 1.00 10.00 N ATOM 866 CA ALA A 53 0.473 -2.877 -7.109 1.00 10.00 C ATOM 867 C ALA A 53 1.043 -1.456 -7.342 1.00 10.00 C ATOM 868 O ALA A 53 1.892 -1.011 -6.573 1.00 50.00 O ATOM 869 CB ALA A 53 1.188 -3.894 -8.020 1.00 50.00 C ATOM 0 H ALA A 53 -1.261 -3.784 -7.889 1.00 10.00 H new ATOM 0 HA ALA A 53 0.669 -3.079 -6.056 1.00 10.00 H new ATOM 0 HB1 ALA A 53 2.267 -3.790 -7.905 1.00 50.00 H new ATOM 0 HB2 ALA A 53 0.889 -4.905 -7.742 1.00 50.00 H new ATOM 0 HB3 ALA A 53 0.914 -3.708 -9.058 1.00 50.00 H new ATOM 875 N ALA A 54 0.576 -0.761 -8.391 1.00 10.00 N ATOM 876 CA ALA A 54 1.128 0.560 -8.790 1.00 10.00 C ATOM 877 C ALA A 54 0.707 1.688 -7.829 1.00 10.00 C ATOM 878 O ALA A 54 1.342 2.751 -7.790 1.00 50.00 O ATOM 879 CB ALA A 54 0.730 0.884 -10.234 1.00 50.00 C ATOM 0 H ALA A 54 -0.186 -1.087 -8.986 1.00 10.00 H new ATOM 0 HA ALA A 54 2.214 0.494 -8.730 1.00 10.00 H new ATOM 0 HB1 ALA A 54 1.140 1.854 -10.515 1.00 50.00 H new ATOM 0 HB2 ALA A 54 1.123 0.117 -10.901 1.00 50.00 H new ATOM 0 HB3 ALA A 54 -0.357 0.912 -10.314 1.00 50.00 H new ATOM 885 N HIS A 55 -0.370 1.454 -7.060 1.00 10.00 N ATOM 886 CA HIS A 55 -0.792 2.368 -5.974 1.00 10.00 C ATOM 887 C HIS A 55 0.070 2.147 -4.721 1.00 10.00 C ATOM 888 O HIS A 55 0.059 2.976 -3.821 1.00 50.00 O ATOM 889 CB HIS A 55 -2.287 2.172 -5.618 1.00 50.00 C ATOM 890 CG HIS A 55 -3.259 2.673 -6.649 1.00 50.00 C ATOM 891 ND1 HIS A 55 -3.635 3.992 -6.745 1.00 50.00 N ATOM 892 CD2 HIS A 55 -3.901 2.035 -7.650 1.00 50.00 C ATOM 893 CE1 HIS A 55 -4.472 4.138 -7.745 1.00 50.00 C ATOM 894 NE2 HIS A 55 -4.649 2.967 -8.313 1.00 50.00 N ATOM 0 H HIS A 55 -0.970 0.636 -7.168 1.00 10.00 H new ATOM 0 HA HIS A 55 -0.655 3.388 -6.332 1.00 10.00 H new ATOM 0 HB2 HIS A 55 -2.469 1.110 -5.455 1.00 50.00 H new ATOM 0 HB3 HIS A 55 -2.489 2.678 -4.674 1.00 50.00 H new ATOM 0 HD1 HIS A 55 -3.313 4.742 -6.133 1.00 50.00 H new ATOM 0 HD2 HIS A 55 -3.836 0.983 -7.884 1.00 50.00 H new ATOM 0 HE1 HIS A 55 -4.937 5.064 -8.049 1.00 50.00 H new ATOM 903 N VAL A 56 0.809 1.030 -4.662 1.00 10.00 N ATOM 904 CA VAL A 56 1.675 0.707 -3.514 1.00 10.00 C ATOM 905 C VAL A 56 3.134 1.079 -3.832 1.00 10.00 C ATOM 906 O VAL A 56 3.623 0.847 -4.946 1.00 50.00 O ATOM 907 CB VAL A 56 1.620 -0.820 -3.144 1.00 50.00 C ATOM 908 CG1 VAL A 56 2.441 -1.109 -1.868 1.00 50.00 C ATOM 909 CG2 VAL A 56 0.169 -1.316 -2.987 1.00 50.00 C ATOM 0 H VAL A 56 0.825 0.328 -5.402 1.00 10.00 H new ATOM 0 HA VAL A 56 1.307 1.284 -2.666 1.00 10.00 H new ATOM 0 HB VAL A 56 2.067 -1.372 -3.971 1.00 50.00 H new ATOM 0 HG11 VAL A 56 2.387 -2.172 -1.633 1.00 50.00 H new ATOM 0 HG12 VAL A 56 3.481 -0.826 -2.033 1.00 50.00 H new ATOM 0 HG13 VAL A 56 2.036 -0.533 -1.036 1.00 50.00 H new ATOM 0 HG21 VAL A 56 0.172 -2.376 -2.731 1.00 50.00 H new ATOM 0 HG22 VAL A 56 -0.324 -0.753 -2.195 1.00 50.00 H new ATOM 0 HG23 VAL A 56 -0.369 -1.171 -3.924 1.00 50.00 H new ATOM 919 N LYS A 57 3.812 1.675 -2.843 1.00 10.00 N ATOM 920 CA LYS A 57 5.263 1.911 -2.856 1.00 10.00 C ATOM 921 C LYS A 57 5.818 1.549 -1.479 1.00 10.00 C ATOM 922 O LYS A 57 5.203 1.893 -0.481 1.00 50.00 O ATOM 923 CB LYS A 57 5.592 3.391 -3.161 1.00 50.00 C ATOM 924 CG LYS A 57 5.129 3.895 -4.543 1.00 50.00 C ATOM 925 CD LYS A 57 5.613 5.339 -4.830 1.00 50.00 C ATOM 926 CE LYS A 57 7.147 5.453 -4.818 1.00 50.00 C ATOM 927 NZ LYS A 57 7.607 6.844 -5.066 1.00 75.00 N ATOM 0 H LYS A 57 3.359 2.014 -1.994 1.00 10.00 H new ATOM 0 HA LYS A 57 5.713 1.298 -3.637 1.00 10.00 H new ATOM 0 HB2 LYS A 57 5.134 4.014 -2.393 1.00 50.00 H new ATOM 0 HB3 LYS A 57 6.670 3.530 -3.084 1.00 50.00 H new ATOM 0 HG2 LYS A 57 5.506 3.226 -5.317 1.00 50.00 H new ATOM 0 HG3 LYS A 57 4.041 3.861 -4.595 1.00 50.00 H new ATOM 0 HD2 LYS A 57 5.234 5.661 -5.800 1.00 50.00 H new ATOM 0 HD3 LYS A 57 5.195 6.015 -4.084 1.00 50.00 H new ATOM 0 HE2 LYS A 57 7.528 5.112 -3.855 1.00 50.00 H new ATOM 0 HE3 LYS A 57 7.565 4.793 -5.578 1.00 50.00 H new ATOM 0 HZ1 LYS A 57 8.646 6.874 -5.049 1.00 75.00 H new ATOM 0 HZ2 LYS A 57 7.266 7.162 -5.996 1.00 75.00 H new ATOM 0 HZ3 LYS A 57 7.230 7.471 -4.327 1.00 75.00 H new ATOM 941 N ALA A 58 6.965 0.867 -1.434 1.00 10.00 N ATOM 942 CA ALA A 58 7.660 0.554 -0.173 1.00 10.00 C ATOM 943 C ALA A 58 8.124 1.854 0.527 1.00 10.00 C ATOM 944 O ALA A 58 8.637 2.772 -0.126 1.00 50.00 O ATOM 945 CB ALA A 58 8.846 -0.386 -0.436 1.00 50.00 C ATOM 0 H ALA A 58 7.441 0.515 -2.265 1.00 10.00 H new ATOM 0 HA ALA A 58 6.964 0.044 0.493 1.00 10.00 H new ATOM 0 HB1 ALA A 58 9.350 -0.608 0.505 1.00 50.00 H new ATOM 0 HB2 ALA A 58 8.484 -1.313 -0.882 1.00 50.00 H new ATOM 0 HB3 ALA A 58 9.547 0.095 -1.118 1.00 50.00 H new ATOM 951 N ALA A 59 7.922 1.912 1.851 1.00 10.00 N ATOM 952 CA ALA A 59 8.204 3.100 2.680 1.00 10.00 C ATOM 953 C ALA A 59 9.194 2.761 3.802 1.00 10.00 C ATOM 954 O ALA A 59 9.360 1.592 4.177 1.00 50.00 O ATOM 955 CB ALA A 59 6.898 3.657 3.258 1.00 50.00 C ATOM 0 H ALA A 59 7.553 1.126 2.387 1.00 10.00 H new ATOM 0 HA ALA A 59 8.662 3.863 2.051 1.00 10.00 H new ATOM 0 HB1 ALA A 59 7.115 4.534 3.869 1.00 50.00 H new ATOM 0 HB2 ALA A 59 6.230 3.938 2.444 1.00 50.00 H new ATOM 0 HB3 ALA A 59 6.419 2.896 3.874 1.00 50.00 H new