USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 447 HIS : no HE2:sc= -0.323 X(o=-1.2,f=-1.2) USER MOD Set 1.2: A 449 HIS : no HD1:sc= -0.463 X(o=-1.2,f=-1.1) USER MOD Set 1.3: A 455 CYS SG : rot 120:sc= 0.189 USER MOD Set 1.4: A 485 HIS : no HE2:sc= -0.596 X(o=-1.2,f=-0.92) USER MOD Set 2.1: A 471 LYS NZ :NH3+ 161:sc= 1.38 (180deg=0.0287) USER MOD Set 2.2: A 472 TYR OH : rot 165:sc= 0.4 USER MOD Set 3.1: A 459 HIS : no HD1:sc= -0.275 K(o=-4.7,f=-6) USER MOD Set 3.2: A 467 CYS SG : rot 157:sc= -4.54 USER MOD Set 3.3: A 469 CYS SG : rot 34:sc= 0.151 USER MOD Set 4.1: A 462 ASN : amide:sc= 0.654 K(o=0.63,f=-1.3) USER MOD Set 4.2: A 474 ASN : amide:sc= -0.0255 K(o=0.63,f=-5.3!) USER MOD Single : A 446 THR OG1 : rot -21:sc= 0.249 USER MOD Single : A 463 SER OG : rot 4:sc= 1.04 USER MOD Single : A 476 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00275) USER MOD Single : A 477 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 479 THR OG1 : rot 41:sc= 0.0442 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 446 -0.843 -8.167 -3.962 1.00 0.00 N ATOM 22 CA THR A 446 0.423 -7.507 -3.700 1.00 0.00 C ATOM 23 C THR A 446 0.168 -6.026 -3.455 1.00 0.00 C ATOM 24 O THR A 446 -0.286 -5.321 -4.357 1.00 0.00 O ATOM 25 CB THR A 446 1.403 -7.675 -4.882 1.00 0.00 C ATOM 26 OG1 THR A 446 0.719 -7.451 -6.124 1.00 0.00 O ATOM 27 CG2 THR A 446 2.019 -9.061 -4.882 1.00 0.00 C ATOM 0 HA THR A 446 0.877 -7.965 -2.821 1.00 0.00 H new ATOM 0 HB THR A 446 2.201 -6.941 -4.769 1.00 0.00 H new ATOM 0 HG1 THR A 446 -0.244 -7.581 -5.995 1.00 0.00 H new ATOM 0 HG21 THR A 446 2.705 -9.154 -5.724 1.00 0.00 H new ATOM 0 HG22 THR A 446 2.564 -9.217 -3.951 1.00 0.00 H new ATOM 0 HG23 THR A 446 1.231 -9.809 -4.971 1.00 0.00 H new ATOM 35 N HIS A 447 0.433 -5.543 -2.247 1.00 0.00 N ATOM 36 CA HIS A 447 0.072 -4.172 -1.928 1.00 0.00 C ATOM 37 C HIS A 447 1.313 -3.318 -1.719 1.00 0.00 C ATOM 38 O HIS A 447 2.439 -3.812 -1.755 1.00 0.00 O ATOM 39 CB HIS A 447 -0.870 -4.098 -0.719 1.00 0.00 C ATOM 40 CG HIS A 447 -0.277 -4.569 0.569 1.00 0.00 C ATOM 41 ND1 HIS A 447 -0.490 -5.819 1.106 1.00 0.00 N ATOM 42 CD2 HIS A 447 0.520 -3.914 1.447 1.00 0.00 C ATOM 43 CE1 HIS A 447 0.173 -5.879 2.268 1.00 0.00 C ATOM 44 NE2 HIS A 447 0.798 -4.746 2.516 1.00 0.00 N ATOM 0 H HIS A 447 0.883 -6.064 -1.494 1.00 0.00 H new ATOM 0 HA HIS A 447 -0.473 -3.768 -2.782 1.00 0.00 H new ATOM 0 HB2 HIS A 447 -1.199 -3.066 -0.595 1.00 0.00 H new ATOM 0 HB3 HIS A 447 -1.759 -4.692 -0.932 1.00 0.00 H new ATOM 0 HD1 HIS A 447 -1.051 -6.564 0.693 1.00 0.00 H new ATOM 0 HD2 HIS A 447 0.881 -2.903 1.331 1.00 0.00 H new ATOM 0 HE1 HIS A 447 0.193 -6.742 2.916 1.00 0.00 H new ATOM 52 N ARG A 448 1.098 -2.037 -1.490 1.00 0.00 N ATOM 53 CA ARG A 448 2.186 -1.085 -1.524 1.00 0.00 C ATOM 54 C ARG A 448 2.383 -0.413 -0.169 1.00 0.00 C ATOM 55 O ARG A 448 1.423 -0.162 0.560 1.00 0.00 O ATOM 56 CB ARG A 448 1.892 -0.038 -2.604 1.00 0.00 C ATOM 57 CG ARG A 448 1.643 -0.646 -3.975 1.00 0.00 C ATOM 58 CD ARG A 448 0.982 0.337 -4.928 1.00 0.00 C ATOM 59 NE ARG A 448 0.701 -0.274 -6.230 1.00 0.00 N ATOM 60 CZ ARG A 448 -0.478 -0.220 -6.856 1.00 0.00 C ATOM 61 NH1 ARG A 448 -1.508 0.413 -6.304 1.00 0.00 N ATOM 62 NH2 ARG A 448 -0.629 -0.813 -8.032 1.00 0.00 N ATOM 0 H ARG A 448 0.184 -1.635 -1.280 1.00 0.00 H new ATOM 0 HA ARG A 448 3.110 -1.613 -1.759 1.00 0.00 H new ATOM 0 HB2 ARG A 448 1.020 0.545 -2.308 1.00 0.00 H new ATOM 0 HB3 ARG A 448 2.731 0.655 -2.668 1.00 0.00 H new ATOM 0 HG2 ARG A 448 2.590 -0.980 -4.400 1.00 0.00 H new ATOM 0 HG3 ARG A 448 1.011 -1.528 -3.870 1.00 0.00 H new ATOM 0 HD2 ARG A 448 0.053 0.701 -4.489 1.00 0.00 H new ATOM 0 HD3 ARG A 448 1.630 1.203 -5.065 1.00 0.00 H new ATOM 0 HE ARG A 448 1.460 -0.776 -6.691 1.00 0.00 H new ATOM 0 HH11 ARG A 448 -1.402 0.863 -5.395 1.00 0.00 H new ATOM 0 HH12 ARG A 448 -2.404 0.449 -6.790 1.00 0.00 H new ATOM 0 HH21 ARG A 448 0.154 -1.309 -8.457 1.00 0.00 H new ATOM 0 HH22 ARG A 448 -1.528 -0.773 -8.512 1.00 0.00 H new ATOM 76 N HIS A 449 3.642 -0.163 0.171 1.00 0.00 N ATOM 77 CA HIS A 449 3.991 0.642 1.334 1.00 0.00 C ATOM 78 C HIS A 449 4.577 1.972 0.863 1.00 0.00 C ATOM 79 O HIS A 449 5.371 2.002 -0.072 1.00 0.00 O ATOM 80 CB HIS A 449 5.007 -0.087 2.230 1.00 0.00 C ATOM 81 CG HIS A 449 4.426 -1.187 3.081 1.00 0.00 C ATOM 82 ND1 HIS A 449 4.980 -1.602 4.274 1.00 0.00 N ATOM 83 CD2 HIS A 449 3.333 -1.975 2.888 1.00 0.00 C ATOM 84 CE1 HIS A 449 4.229 -2.601 4.755 1.00 0.00 C ATOM 85 NE2 HIS A 449 3.220 -2.864 3.956 1.00 0.00 N ATOM 0 H HIS A 449 4.447 -0.511 -0.350 1.00 0.00 H new ATOM 0 HA HIS A 449 3.090 0.817 1.921 1.00 0.00 H new ATOM 0 HB2 HIS A 449 5.789 -0.510 1.599 1.00 0.00 H new ATOM 0 HB3 HIS A 449 5.485 0.644 2.883 1.00 0.00 H new ATOM 0 HD2 HIS A 449 2.662 -1.920 2.044 1.00 0.00 H new ATOM 0 HE1 HIS A 449 4.427 -3.123 5.680 1.00 0.00 H new ATOM 0 HE2 HIS A 449 2.500 -3.574 4.090 1.00 0.00 H new ATOM 93 N ILE A 450 4.196 3.067 1.508 1.00 0.00 N ATOM 94 CA ILE A 450 4.633 4.398 1.082 1.00 0.00 C ATOM 95 C ILE A 450 6.027 4.733 1.653 1.00 0.00 C ATOM 96 O ILE A 450 6.407 5.895 1.770 1.00 0.00 O ATOM 97 CB ILE A 450 3.590 5.467 1.503 1.00 0.00 C ATOM 98 CG1 ILE A 450 3.857 6.804 0.795 1.00 0.00 C ATOM 99 CG2 ILE A 450 3.580 5.648 3.018 1.00 0.00 C ATOM 100 CD1 ILE A 450 2.870 7.896 1.157 1.00 0.00 C ATOM 0 H ILE A 450 3.587 3.064 2.326 1.00 0.00 H new ATOM 0 HA ILE A 450 4.711 4.402 -0.005 1.00 0.00 H new ATOM 0 HB ILE A 450 2.605 5.115 1.197 1.00 0.00 H new ATOM 0 HG12 ILE A 450 4.864 7.141 1.042 1.00 0.00 H new ATOM 0 HG13 ILE A 450 3.830 6.645 -0.283 1.00 0.00 H new ATOM 0 HG21 ILE A 450 2.841 6.402 3.289 1.00 0.00 H new ATOM 0 HG22 ILE A 450 3.325 4.702 3.496 1.00 0.00 H new ATOM 0 HG23 ILE A 450 4.566 5.969 3.353 1.00 0.00 H new ATOM 0 HD11 ILE A 450 3.124 8.809 0.618 1.00 0.00 H new ATOM 0 HD12 ILE A 450 1.863 7.581 0.884 1.00 0.00 H new ATOM 0 HD13 ILE A 450 2.913 8.084 2.230 1.00 0.00 H new ATOM 112 N ARG A 451 6.774 3.674 1.989 1.00 0.00 N ATOM 113 CA ARG A 451 8.140 3.751 2.550 1.00 0.00 C ATOM 114 C ARG A 451 8.224 4.644 3.801 1.00 0.00 C ATOM 115 O ARG A 451 9.311 4.977 4.271 1.00 0.00 O ATOM 116 CB ARG A 451 9.165 4.196 1.487 1.00 0.00 C ATOM 117 CG ARG A 451 9.264 5.699 1.264 1.00 0.00 C ATOM 118 CD ARG A 451 10.273 6.034 0.173 1.00 0.00 C ATOM 119 NE ARG A 451 11.631 5.585 0.505 1.00 0.00 N ATOM 120 CZ ARG A 451 12.733 6.022 -0.105 1.00 0.00 C ATOM 121 NH1 ARG A 451 12.665 7.006 -0.999 1.00 0.00 N ATOM 122 NH2 ARG A 451 13.911 5.497 0.209 1.00 0.00 N ATOM 0 H ARG A 451 6.443 2.716 1.878 1.00 0.00 H new ATOM 0 HA ARG A 451 8.393 2.739 2.867 1.00 0.00 H new ATOM 0 HB2 ARG A 451 10.148 3.823 1.776 1.00 0.00 H new ATOM 0 HB3 ARG A 451 8.910 3.721 0.540 1.00 0.00 H new ATOM 0 HG2 ARG A 451 8.285 6.093 0.990 1.00 0.00 H new ATOM 0 HG3 ARG A 451 9.555 6.188 2.194 1.00 0.00 H new ATOM 0 HD2 ARG A 451 9.959 5.570 -0.762 1.00 0.00 H new ATOM 0 HD3 ARG A 451 10.280 7.111 0.008 1.00 0.00 H new ATOM 0 HE ARG A 451 11.738 4.895 1.249 1.00 0.00 H new ATOM 0 HH11 ARG A 451 11.765 7.431 -1.222 1.00 0.00 H new ATOM 0 HH12 ARG A 451 13.513 7.335 -1.461 1.00 0.00 H new ATOM 0 HH21 ARG A 451 13.970 4.762 0.914 1.00 0.00 H new ATOM 0 HH22 ARG A 451 14.757 5.828 -0.255 1.00 0.00 H new ATOM 136 N GLY A 452 7.070 4.995 4.355 1.00 0.00 N ATOM 137 CA GLY A 452 7.024 5.810 5.553 1.00 0.00 C ATOM 138 C GLY A 452 5.809 5.488 6.392 1.00 0.00 C ATOM 139 O GLY A 452 5.264 6.354 7.075 1.00 0.00 O ATOM 0 H GLY A 452 6.156 4.726 3.991 1.00 0.00 H new ATOM 0 HA2 GLY A 452 7.927 5.647 6.141 1.00 0.00 H new ATOM 0 HA3 GLY A 452 7.009 6.864 5.277 1.00 0.00 H new ATOM 143 N GLU A 453 5.388 4.233 6.335 1.00 0.00 N ATOM 144 CA GLU A 453 4.204 3.774 7.038 1.00 0.00 C ATOM 145 C GLU A 453 4.350 2.289 7.350 1.00 0.00 C ATOM 146 O GLU A 453 4.983 1.554 6.584 1.00 0.00 O ATOM 147 CB GLU A 453 2.951 4.028 6.185 1.00 0.00 C ATOM 148 CG GLU A 453 1.649 3.619 6.856 1.00 0.00 C ATOM 149 CD GLU A 453 1.446 4.296 8.195 1.00 0.00 C ATOM 150 OE1 GLU A 453 0.862 5.399 8.228 1.00 0.00 O ATOM 151 OE2 GLU A 453 1.870 3.721 9.217 1.00 0.00 O ATOM 0 H GLU A 453 5.860 3.505 5.799 1.00 0.00 H new ATOM 0 HA GLU A 453 4.096 4.325 7.972 1.00 0.00 H new ATOM 0 HB2 GLU A 453 2.902 5.088 5.937 1.00 0.00 H new ATOM 0 HB3 GLU A 453 3.049 3.485 5.245 1.00 0.00 H new ATOM 0 HG2 GLU A 453 0.814 3.863 6.199 1.00 0.00 H new ATOM 0 HG3 GLU A 453 1.640 2.538 6.995 1.00 0.00 H new ATOM 158 N ALA A 454 3.670 1.858 8.466 1.00 0.00 N ATOM 159 CA ALA A 454 3.856 0.464 8.886 1.00 0.00 C ATOM 160 C ALA A 454 3.168 -0.430 7.864 1.00 0.00 C ATOM 161 O ALA A 454 3.705 -1.460 7.459 1.00 0.00 O ATOM 162 CB ALA A 454 3.230 0.288 10.266 1.00 0.00 C ATOM 0 H ALA A 454 3.040 2.421 9.038 1.00 0.00 H new ATOM 0 HA ALA A 454 4.912 0.200 8.943 1.00 0.00 H new ATOM 0 HB1 ALA A 454 3.359 -0.743 10.595 1.00 0.00 H new ATOM 0 HB2 ALA A 454 3.717 0.958 10.974 1.00 0.00 H new ATOM 0 HB3 ALA A 454 2.167 0.523 10.216 1.00 0.00 H new ATOM 168 N CYS A 455 1.982 -0.014 7.442 1.00 0.00 N ATOM 169 CA CYS A 455 1.220 -0.714 6.414 1.00 0.00 C ATOM 170 C CYS A 455 -0.037 0.092 6.092 1.00 0.00 C ATOM 171 O CYS A 455 -0.957 0.166 6.898 1.00 0.00 O ATOM 172 CB CYS A 455 0.848 -2.133 6.866 1.00 0.00 C ATOM 173 SG CYS A 455 0.015 -3.117 5.586 1.00 0.00 S ATOM 0 H CYS A 455 1.519 0.820 7.803 1.00 0.00 H new ATOM 0 HA CYS A 455 1.836 -0.808 5.520 1.00 0.00 H new ATOM 0 HB2 CYS A 455 1.753 -2.653 7.179 1.00 0.00 H new ATOM 0 HB3 CYS A 455 0.200 -2.067 7.740 1.00 0.00 H new ATOM 0 HG CYS A 455 0.717 -4.181 5.331 1.00 0.00 H new ATOM 178 N PRO A 456 -0.085 0.712 4.905 1.00 0.00 N ATOM 179 CA PRO A 456 -1.156 1.645 4.517 1.00 0.00 C ATOM 180 C PRO A 456 -2.492 0.964 4.193 1.00 0.00 C ATOM 181 O PRO A 456 -3.269 1.477 3.390 1.00 0.00 O ATOM 182 CB PRO A 456 -0.603 2.324 3.254 1.00 0.00 C ATOM 183 CG PRO A 456 0.829 1.914 3.168 1.00 0.00 C ATOM 184 CD PRO A 456 0.910 0.579 3.842 1.00 0.00 C ATOM 0 HA PRO A 456 -1.387 2.323 5.338 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -1.154 2.010 2.368 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -0.696 3.408 3.320 1.00 0.00 H new ATOM 0 HG2 PRO A 456 1.156 1.849 2.130 1.00 0.00 H new ATOM 0 HG3 PRO A 456 1.475 2.641 3.661 1.00 0.00 H new ATOM 0 HD2 PRO A 456 0.671 -0.237 3.160 1.00 0.00 H new ATOM 0 HD3 PRO A 456 1.906 0.382 4.238 1.00 0.00 H new ATOM 192 N LEU A 457 -2.764 -0.164 4.824 1.00 0.00 N ATOM 193 CA LEU A 457 -4.034 -0.856 4.627 1.00 0.00 C ATOM 194 C LEU A 457 -5.022 -0.434 5.708 1.00 0.00 C ATOM 195 O LEU A 457 -4.612 -0.076 6.813 1.00 0.00 O ATOM 196 CB LEU A 457 -3.831 -2.375 4.655 1.00 0.00 C ATOM 197 CG LEU A 457 -3.021 -2.946 3.494 1.00 0.00 C ATOM 198 CD1 LEU A 457 -2.922 -4.456 3.622 1.00 0.00 C ATOM 199 CD2 LEU A 457 -3.651 -2.565 2.160 1.00 0.00 C ATOM 0 H LEU A 457 -2.128 -0.623 5.476 1.00 0.00 H new ATOM 0 HA LEU A 457 -4.435 -0.584 3.651 1.00 0.00 H new ATOM 0 HB2 LEU A 457 -3.335 -2.642 5.588 1.00 0.00 H new ATOM 0 HB3 LEU A 457 -4.809 -2.856 4.665 1.00 0.00 H new ATOM 0 HG LEU A 457 -2.017 -2.523 3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 457 -2.342 -4.855 2.789 1.00 0.00 H new ATOM 0 HD12 LEU A 457 -2.430 -4.710 4.561 1.00 0.00 H new ATOM 0 HD13 LEU A 457 -3.922 -4.889 3.608 1.00 0.00 H new ATOM 0 HD21 LEU A 457 -3.058 -2.982 1.346 1.00 0.00 H new ATOM 0 HD22 LEU A 457 -4.665 -2.961 2.110 1.00 0.00 H new ATOM 0 HD23 LEU A 457 -3.681 -1.479 2.068 1.00 0.00 H new ATOM 211 N PRO A 458 -6.333 -0.475 5.420 1.00 0.00 N ATOM 212 CA PRO A 458 -6.878 -0.953 4.148 1.00 0.00 C ATOM 213 C PRO A 458 -7.040 0.160 3.113 1.00 0.00 C ATOM 214 O PRO A 458 -7.670 0.012 2.139 1.00 0.00 O ATOM 215 CB PRO A 458 -8.241 -1.480 4.575 1.00 0.00 C ATOM 216 CG PRO A 458 -8.669 -0.555 5.668 1.00 0.00 C ATOM 217 CD PRO A 458 -7.407 -0.059 6.338 1.00 0.00 C ATOM 0 HA PRO A 458 -6.230 -1.683 3.662 1.00 0.00 H new ATOM 0 HB2 PRO A 458 -8.949 -1.470 3.746 1.00 0.00 H new ATOM 0 HB3 PRO A 458 -8.177 -2.509 4.927 1.00 0.00 H new ATOM 0 HG2 PRO A 458 -9.246 0.278 5.266 1.00 0.00 H new ATOM 0 HG3 PRO A 458 -9.309 -1.071 6.383 1.00 0.00 H new ATOM 0 HD2 PRO A 458 -7.423 1.023 6.470 1.00 0.00 H new ATOM 0 HD3 PRO A 458 -7.280 -0.499 7.327 1.00 0.00 H new ATOM 225 N HIS A 459 -6.337 1.261 3.330 1.00 0.00 N ATOM 226 CA HIS A 459 -6.435 2.424 2.460 1.00 0.00 C ATOM 227 C HIS A 459 -5.905 2.111 1.071 1.00 0.00 C ATOM 228 O HIS A 459 -6.617 2.273 0.079 1.00 0.00 O ATOM 229 CB HIS A 459 -5.654 3.592 3.058 1.00 0.00 C ATOM 230 CG HIS A 459 -6.219 4.067 4.351 1.00 0.00 C ATOM 231 ND1 HIS A 459 -7.101 5.106 4.400 1.00 0.00 N ATOM 232 CD2 HIS A 459 -6.012 3.603 5.605 1.00 0.00 C ATOM 233 CE1 HIS A 459 -7.418 5.260 5.674 1.00 0.00 C ATOM 234 NE2 HIS A 459 -6.671 4.368 6.447 1.00 0.00 N ATOM 0 H HIS A 459 -5.687 1.374 4.108 1.00 0.00 H new ATOM 0 HA HIS A 459 -7.487 2.696 2.375 1.00 0.00 H new ATOM 0 HB2 HIS A 459 -4.618 3.290 3.210 1.00 0.00 H new ATOM 0 HB3 HIS A 459 -5.644 4.418 2.347 1.00 0.00 H new ATOM 0 HD2 HIS A 459 -5.407 2.748 5.870 1.00 0.00 H new ATOM 0 HE1 HIS A 459 -8.141 5.965 6.057 1.00 0.00 H new ATOM 0 HE2 HIS A 459 -6.642 4.320 7.465 1.00 0.00 H new ATOM 242 N ARG A 460 -4.638 1.696 1.029 1.00 0.00 N ATOM 243 CA ARG A 460 -3.967 1.279 -0.202 1.00 0.00 C ATOM 244 C ARG A 460 -3.671 2.475 -1.104 1.00 0.00 C ATOM 245 O ARG A 460 -4.525 3.334 -1.324 1.00 0.00 O ATOM 246 CB ARG A 460 -4.799 0.228 -0.949 1.00 0.00 C ATOM 247 CG ARG A 460 -4.109 -0.349 -2.178 1.00 0.00 C ATOM 248 CD ARG A 460 -4.887 -1.518 -2.759 1.00 0.00 C ATOM 249 NE ARG A 460 -6.198 -1.121 -3.278 1.00 0.00 N ATOM 250 CZ ARG A 460 -7.043 -1.968 -3.878 1.00 0.00 C ATOM 251 NH1 ARG A 460 -6.730 -3.254 -3.980 1.00 0.00 N ATOM 252 NH2 ARG A 460 -8.203 -1.535 -4.358 1.00 0.00 N ATOM 0 H ARG A 460 -4.044 1.640 1.856 1.00 0.00 H new ATOM 0 HA ARG A 460 -3.015 0.827 0.076 1.00 0.00 H new ATOM 0 HB2 ARG A 460 -5.038 -0.585 -0.264 1.00 0.00 H new ATOM 0 HB3 ARG A 460 -5.745 0.677 -1.253 1.00 0.00 H new ATOM 0 HG2 ARG A 460 -4.001 0.429 -2.934 1.00 0.00 H new ATOM 0 HG3 ARG A 460 -3.104 -0.676 -1.912 1.00 0.00 H new ATOM 0 HD2 ARG A 460 -4.306 -1.974 -3.561 1.00 0.00 H new ATOM 0 HD3 ARG A 460 -5.020 -2.279 -1.990 1.00 0.00 H new ATOM 0 HE ARG A 460 -6.482 -0.147 -3.177 1.00 0.00 H new ATOM 0 HH11 ARG A 460 -5.847 -3.595 -3.601 1.00 0.00 H new ATOM 0 HH12 ARG A 460 -7.373 -3.901 -4.437 1.00 0.00 H new ATOM 0 HH21 ARG A 460 -8.455 -0.551 -4.271 1.00 0.00 H new ATOM 0 HH22 ARG A 460 -8.841 -2.187 -4.814 1.00 0.00 H new ATOM 266 N LEU A 461 -2.449 2.532 -1.613 1.00 0.00 N ATOM 267 CA LEU A 461 -2.033 3.626 -2.475 1.00 0.00 C ATOM 268 C LEU A 461 -2.410 3.330 -3.920 1.00 0.00 C ATOM 269 O LEU A 461 -2.101 2.253 -4.432 1.00 0.00 O ATOM 270 CB LEU A 461 -0.514 3.851 -2.391 1.00 0.00 C ATOM 271 CG LEU A 461 0.060 4.167 -1.000 1.00 0.00 C ATOM 272 CD1 LEU A 461 -0.821 5.165 -0.262 1.00 0.00 C ATOM 273 CD2 LEU A 461 0.260 2.901 -0.175 1.00 0.00 C ATOM 0 H LEU A 461 -1.728 1.831 -1.443 1.00 0.00 H new ATOM 0 HA LEU A 461 -2.544 4.527 -2.136 1.00 0.00 H new ATOM 0 HB2 LEU A 461 -0.016 2.959 -2.770 1.00 0.00 H new ATOM 0 HB3 LEU A 461 -0.254 4.670 -3.061 1.00 0.00 H new ATOM 0 HG LEU A 461 1.040 4.621 -1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 461 -0.393 5.372 0.719 1.00 0.00 H new ATOM 0 HD12 LEU A 461 -0.881 6.091 -0.834 1.00 0.00 H new ATOM 0 HD13 LEU A 461 -1.821 4.748 -0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 461 0.667 3.164 0.802 1.00 0.00 H new ATOM 0 HD22 LEU A 461 -0.697 2.396 -0.045 1.00 0.00 H new ATOM 0 HD23 LEU A 461 0.954 2.237 -0.690 1.00 0.00 H new ATOM 285 N ASN A 462 -3.046 4.291 -4.581 1.00 0.00 N ATOM 286 CA ASN A 462 -3.432 4.142 -5.987 1.00 0.00 C ATOM 287 C ASN A 462 -2.244 4.420 -6.911 1.00 0.00 C ATOM 288 O ASN A 462 -2.362 5.172 -7.873 1.00 0.00 O ATOM 289 CB ASN A 462 -4.611 5.071 -6.338 1.00 0.00 C ATOM 290 CG ASN A 462 -4.400 6.517 -5.911 1.00 0.00 C ATOM 291 OD1 ASN A 462 -4.820 6.919 -4.829 1.00 0.00 O ATOM 292 ND2 ASN A 462 -3.740 7.302 -6.750 1.00 0.00 N ATOM 0 H ASN A 462 -3.308 5.186 -4.167 1.00 0.00 H new ATOM 0 HA ASN A 462 -3.752 3.111 -6.136 1.00 0.00 H new ATOM 0 HB2 ASN A 462 -4.778 5.040 -7.415 1.00 0.00 H new ATOM 0 HB3 ASN A 462 -5.516 4.690 -5.864 1.00 0.00 H new ATOM 0 HD21 ASN A 462 -3.565 8.277 -6.506 1.00 0.00 H new ATOM 0 HD22 ASN A 462 -3.407 6.931 -7.640 1.00 0.00 H new ATOM 299 N SER A 463 -1.101 3.811 -6.569 1.00 0.00 N ATOM 300 CA SER A 463 0.160 3.884 -7.336 1.00 0.00 C ATOM 301 C SER A 463 0.698 5.311 -7.490 1.00 0.00 C ATOM 302 O SER A 463 1.776 5.512 -8.051 1.00 0.00 O ATOM 303 CB SER A 463 0.045 3.177 -8.705 1.00 0.00 C ATOM 304 OG SER A 463 -0.873 3.811 -9.577 1.00 0.00 O ATOM 0 H SER A 463 -1.021 3.237 -5.729 1.00 0.00 H new ATOM 0 HA SER A 463 0.895 3.343 -6.740 1.00 0.00 H new ATOM 0 HB2 SER A 463 1.027 3.149 -9.177 1.00 0.00 H new ATOM 0 HB3 SER A 463 -0.264 2.143 -8.550 1.00 0.00 H new ATOM 0 HG SER A 463 -1.216 4.626 -9.155 1.00 0.00 H new ATOM 310 N LEU A 464 -0.024 6.296 -6.969 1.00 0.00 N ATOM 311 CA LEU A 464 0.456 7.669 -6.979 1.00 0.00 C ATOM 312 C LEU A 464 0.874 8.092 -5.578 1.00 0.00 C ATOM 313 O LEU A 464 1.222 9.248 -5.344 1.00 0.00 O ATOM 314 CB LEU A 464 -0.613 8.619 -7.530 1.00 0.00 C ATOM 315 CG LEU A 464 -1.026 8.379 -8.986 1.00 0.00 C ATOM 316 CD1 LEU A 464 -2.091 9.382 -9.404 1.00 0.00 C ATOM 317 CD2 LEU A 464 0.179 8.473 -9.908 1.00 0.00 C ATOM 0 H LEU A 464 -0.939 6.169 -6.537 1.00 0.00 H new ATOM 0 HA LEU A 464 1.325 7.722 -7.635 1.00 0.00 H new ATOM 0 HB2 LEU A 464 -1.501 8.542 -6.902 1.00 0.00 H new ATOM 0 HB3 LEU A 464 -0.246 9.641 -7.439 1.00 0.00 H new ATOM 0 HG LEU A 464 -1.441 7.374 -9.065 1.00 0.00 H new ATOM 0 HD11 LEU A 464 -2.375 9.200 -10.440 1.00 0.00 H new ATOM 0 HD12 LEU A 464 -2.966 9.272 -8.763 1.00 0.00 H new ATOM 0 HD13 LEU A 464 -1.696 10.393 -9.308 1.00 0.00 H new ATOM 0 HD21 LEU A 464 -0.136 8.300 -10.937 1.00 0.00 H new ATOM 0 HD22 LEU A 464 0.623 9.465 -9.827 1.00 0.00 H new ATOM 0 HD23 LEU A 464 0.915 7.722 -9.622 1.00 0.00 H new ATOM 329 N GLY A 465 0.830 7.142 -4.649 1.00 0.00 N ATOM 330 CA GLY A 465 1.309 7.394 -3.304 1.00 0.00 C ATOM 331 C GLY A 465 0.225 7.858 -2.356 1.00 0.00 C ATOM 332 O GLY A 465 0.501 8.141 -1.195 1.00 0.00 O ATOM 0 H GLY A 465 0.470 6.200 -4.805 1.00 0.00 H new ATOM 0 HA2 GLY A 465 1.760 6.483 -2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 465 2.095 8.148 -3.342 1.00 0.00 H new ATOM 336 N GLY A 466 -1.006 7.933 -2.839 1.00 0.00 N ATOM 337 CA GLY A 466 -2.102 8.346 -1.985 1.00 0.00 C ATOM 338 C GLY A 466 -3.230 7.339 -1.967 1.00 0.00 C ATOM 339 O GLY A 466 -3.167 6.329 -2.666 1.00 0.00 O ATOM 0 H GLY A 466 -1.266 7.717 -3.801 1.00 0.00 H new ATOM 0 HA2 GLY A 466 -1.733 8.492 -0.970 1.00 0.00 H new ATOM 0 HA3 GLY A 466 -2.483 9.308 -2.327 1.00 0.00 H new ATOM 343 N CYS A 467 -4.258 7.605 -1.169 1.00 0.00 N ATOM 344 CA CYS A 467 -5.447 6.757 -1.150 1.00 0.00 C ATOM 345 C CYS A 467 -6.689 7.603 -1.394 1.00 0.00 C ATOM 346 O CYS A 467 -6.965 8.536 -0.640 1.00 0.00 O ATOM 347 CB CYS A 467 -5.580 5.980 0.173 1.00 0.00 C ATOM 348 SG CYS A 467 -5.791 7.010 1.670 1.00 0.00 S ATOM 0 H CYS A 467 -4.294 8.398 -0.528 1.00 0.00 H new ATOM 0 HA CYS A 467 -5.344 6.022 -1.948 1.00 0.00 H new ATOM 0 HB2 CYS A 467 -6.432 5.305 0.094 1.00 0.00 H new ATOM 0 HB3 CYS A 467 -4.693 5.360 0.301 1.00 0.00 H new ATOM 0 HG CYS A 467 -6.367 6.309 2.601 1.00 0.00 H new ATOM 353 N ARG A 468 -7.440 7.268 -2.442 1.00 0.00 N ATOM 354 CA ARG A 468 -8.632 8.031 -2.829 1.00 0.00 C ATOM 355 C ARG A 468 -9.606 8.192 -1.656 1.00 0.00 C ATOM 356 O ARG A 468 -10.325 9.184 -1.564 1.00 0.00 O ATOM 357 CB ARG A 468 -9.339 7.338 -3.998 1.00 0.00 C ATOM 358 CG ARG A 468 -10.478 8.142 -4.598 1.00 0.00 C ATOM 359 CD ARG A 468 -11.185 7.370 -5.698 1.00 0.00 C ATOM 360 NE ARG A 468 -11.861 6.176 -5.188 1.00 0.00 N ATOM 361 CZ ARG A 468 -12.181 5.114 -5.937 1.00 0.00 C ATOM 362 NH1 ARG A 468 -11.913 5.096 -7.243 1.00 0.00 N ATOM 363 NH2 ARG A 468 -12.786 4.069 -5.382 1.00 0.00 N ATOM 0 H ARG A 468 -7.244 6.468 -3.044 1.00 0.00 H new ATOM 0 HA ARG A 468 -8.306 9.025 -3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -8.607 7.127 -4.778 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -9.726 6.378 -3.657 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -11.193 8.401 -3.817 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -10.091 9.079 -5.000 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -11.914 8.019 -6.184 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -10.461 7.079 -6.458 1.00 0.00 H new ATOM 0 HE ARG A 468 -12.104 6.152 -4.198 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -11.459 5.897 -7.682 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -12.162 4.281 -7.803 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -13.006 4.077 -4.386 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -13.030 3.259 -5.952 1.00 0.00 H new ATOM 377 N CYS A 469 -9.613 7.221 -0.751 1.00 0.00 N ATOM 378 CA CYS A 469 -10.500 7.261 0.409 1.00 0.00 C ATOM 379 C CYS A 469 -10.095 8.310 1.439 1.00 0.00 C ATOM 380 O CYS A 469 -10.812 8.541 2.405 1.00 0.00 O ATOM 381 CB CYS A 469 -10.524 5.917 1.112 1.00 0.00 C ATOM 382 SG CYS A 469 -8.903 5.106 1.254 1.00 0.00 S ATOM 0 H CYS A 469 -9.015 6.396 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 469 -11.482 7.519 0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 469 -10.936 6.052 2.112 1.00 0.00 H new ATOM 0 HB3 CYS A 469 -11.202 5.253 0.575 1.00 0.00 H new ATOM 0 HG CYS A 469 -7.979 6.007 1.411 1.00 0.00 H new ATOM 387 N GLY A 470 -8.933 8.906 1.269 1.00 0.00 N ATOM 388 CA GLY A 470 -8.434 9.804 2.282 1.00 0.00 C ATOM 389 C GLY A 470 -7.473 9.116 3.233 1.00 0.00 C ATOM 390 O GLY A 470 -7.748 8.016 3.706 1.00 0.00 O ATOM 0 H GLY A 470 -8.329 8.787 0.456 1.00 0.00 H new ATOM 0 HA2 GLY A 470 -7.931 10.645 1.804 1.00 0.00 H new ATOM 0 HA3 GLY A 470 -9.271 10.213 2.847 1.00 0.00 H new ATOM 394 N LYS A 471 -6.294 9.698 3.335 1.00 0.00 N ATOM 395 CA LYS A 471 -5.253 9.378 4.339 1.00 0.00 C ATOM 396 C LYS A 471 -3.914 9.882 3.805 1.00 0.00 C ATOM 397 O LYS A 471 -3.166 10.576 4.495 1.00 0.00 O ATOM 398 CB LYS A 471 -5.142 7.863 4.635 1.00 0.00 C ATOM 399 CG LYS A 471 -4.670 7.506 6.051 1.00 0.00 C ATOM 400 CD LYS A 471 -3.312 8.100 6.386 1.00 0.00 C ATOM 401 CE LYS A 471 -2.860 7.755 7.801 1.00 0.00 C ATOM 402 NZ LYS A 471 -2.429 6.331 7.942 1.00 0.00 N ATOM 0 H LYS A 471 -6.006 10.442 2.700 1.00 0.00 H new ATOM 0 HA LYS A 471 -5.528 9.863 5.276 1.00 0.00 H new ATOM 0 HB2 LYS A 471 -6.117 7.404 4.468 1.00 0.00 H new ATOM 0 HB3 LYS A 471 -4.453 7.418 3.917 1.00 0.00 H new ATOM 0 HG2 LYS A 471 -5.405 7.860 6.774 1.00 0.00 H new ATOM 0 HG3 LYS A 471 -4.622 6.422 6.150 1.00 0.00 H new ATOM 0 HD2 LYS A 471 -2.573 7.736 5.672 1.00 0.00 H new ATOM 0 HD3 LYS A 471 -3.355 9.183 6.275 1.00 0.00 H new ATOM 0 HE2 LYS A 471 -2.035 8.409 8.083 1.00 0.00 H new ATOM 0 HE3 LYS A 471 -3.676 7.953 8.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 471 -1.845 6.228 8.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 471 -3.267 5.721 8.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 471 -1.875 6.052 7.108 1.00 0.00 H new ATOM 416 N TYR A 472 -3.646 9.549 2.551 1.00 0.00 N ATOM 417 CA TYR A 472 -2.380 9.875 1.913 1.00 0.00 C ATOM 418 C TYR A 472 -2.635 10.686 0.653 1.00 0.00 C ATOM 419 O TYR A 472 -3.457 10.291 -0.173 1.00 0.00 O ATOM 420 CB TYR A 472 -1.625 8.594 1.543 1.00 0.00 C ATOM 421 CG TYR A 472 -1.493 7.623 2.684 1.00 0.00 C ATOM 422 CD1 TYR A 472 -0.603 7.865 3.715 1.00 0.00 C ATOM 423 CD2 TYR A 472 -2.276 6.480 2.741 1.00 0.00 C ATOM 424 CE1 TYR A 472 -0.486 6.991 4.771 1.00 0.00 C ATOM 425 CE2 TYR A 472 -2.164 5.597 3.793 1.00 0.00 C ATOM 426 CZ TYR A 472 -1.271 5.860 4.809 1.00 0.00 C ATOM 427 OH TYR A 472 -1.172 4.993 5.870 1.00 0.00 O ATOM 0 H TYR A 472 -4.298 9.047 1.949 1.00 0.00 H new ATOM 0 HA TYR A 472 -1.778 10.457 2.611 1.00 0.00 H new ATOM 0 HB2 TYR A 472 -2.141 8.104 0.717 1.00 0.00 H new ATOM 0 HB3 TYR A 472 -0.630 8.859 1.185 1.00 0.00 H new ATOM 0 HD1 TYR A 472 0.010 8.754 3.691 1.00 0.00 H new ATOM 0 HD2 TYR A 472 -2.983 6.279 1.950 1.00 0.00 H new ATOM 0 HE1 TYR A 472 0.217 7.191 5.566 1.00 0.00 H new ATOM 0 HE2 TYR A 472 -2.772 4.705 3.821 1.00 0.00 H new ATOM 0 HH TYR A 472 -1.943 4.388 5.871 1.00 0.00 H new ATOM 437 N PRO A 473 -1.970 11.835 0.504 1.00 0.00 N ATOM 438 CA PRO A 473 -2.023 12.614 -0.731 1.00 0.00 C ATOM 439 C PRO A 473 -1.167 11.973 -1.819 1.00 0.00 C ATOM 440 O PRO A 473 -0.254 11.202 -1.523 1.00 0.00 O ATOM 441 CB PRO A 473 -1.452 13.971 -0.314 1.00 0.00 C ATOM 442 CG PRO A 473 -0.541 13.668 0.823 1.00 0.00 C ATOM 443 CD PRO A 473 -1.125 12.474 1.530 1.00 0.00 C ATOM 0 HA PRO A 473 -3.027 12.683 -1.150 1.00 0.00 H new ATOM 0 HB2 PRO A 473 -0.915 14.443 -1.136 1.00 0.00 H new ATOM 0 HB3 PRO A 473 -2.244 14.658 -0.014 1.00 0.00 H new ATOM 0 HG2 PRO A 473 0.467 13.454 0.467 1.00 0.00 H new ATOM 0 HG3 PRO A 473 -0.466 14.520 1.498 1.00 0.00 H new ATOM 0 HD2 PRO A 473 -0.346 11.799 1.884 1.00 0.00 H new ATOM 0 HD3 PRO A 473 -1.709 12.771 2.401 1.00 0.00 H new ATOM 451 N ASN A 474 -1.464 12.280 -3.074 1.00 0.00 N ATOM 452 CA ASN A 474 -0.723 11.699 -4.187 1.00 0.00 C ATOM 453 C ASN A 474 0.643 12.364 -4.303 1.00 0.00 C ATOM 454 O ASN A 474 0.792 13.401 -4.948 1.00 0.00 O ATOM 455 CB ASN A 474 -1.506 11.827 -5.498 1.00 0.00 C ATOM 456 CG ASN A 474 -2.841 11.102 -5.454 1.00 0.00 C ATOM 457 OD1 ASN A 474 -2.927 9.912 -5.761 1.00 0.00 O ATOM 458 ND2 ASN A 474 -3.892 11.814 -5.079 1.00 0.00 N ATOM 0 H ASN A 474 -2.207 12.923 -3.347 1.00 0.00 H new ATOM 0 HA ASN A 474 -0.581 10.636 -3.992 1.00 0.00 H new ATOM 0 HB2 ASN A 474 -1.676 12.882 -5.714 1.00 0.00 H new ATOM 0 HB3 ASN A 474 -0.906 11.427 -6.316 1.00 0.00 H new ATOM 0 HD21 ASN A 474 -4.814 11.379 -5.037 1.00 0.00 H new ATOM 0 HD22 ASN A 474 -3.780 12.797 -4.832 1.00 0.00 H new ATOM 465 N LEU A 475 1.631 11.766 -3.651 1.00 0.00 N ATOM 466 CA LEU A 475 2.957 12.359 -3.543 1.00 0.00 C ATOM 467 C LEU A 475 3.903 11.863 -4.633 1.00 0.00 C ATOM 468 O LEU A 475 5.028 12.351 -4.744 1.00 0.00 O ATOM 469 CB LEU A 475 3.551 12.052 -2.167 1.00 0.00 C ATOM 470 CG LEU A 475 2.765 12.605 -0.977 1.00 0.00 C ATOM 471 CD1 LEU A 475 3.384 12.138 0.330 1.00 0.00 C ATOM 472 CD2 LEU A 475 2.724 14.124 -1.031 1.00 0.00 C ATOM 0 H LEU A 475 1.537 10.863 -3.185 1.00 0.00 H new ATOM 0 HA LEU A 475 2.844 13.436 -3.671 1.00 0.00 H new ATOM 0 HB2 LEU A 475 3.631 10.970 -2.057 1.00 0.00 H new ATOM 0 HB3 LEU A 475 4.564 12.452 -2.130 1.00 0.00 H new ATOM 0 HG LEU A 475 1.744 12.228 -1.030 1.00 0.00 H new ATOM 0 HD11 LEU A 475 2.813 12.540 1.167 1.00 0.00 H new ATOM 0 HD12 LEU A 475 3.370 11.049 0.371 1.00 0.00 H new ATOM 0 HD13 LEU A 475 4.414 12.490 0.391 1.00 0.00 H new ATOM 0 HD21 LEU A 475 2.161 14.503 -0.178 1.00 0.00 H new ATOM 0 HD22 LEU A 475 3.740 14.517 -0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 475 2.241 14.442 -1.955 1.00 0.00 H new ATOM 484 N LYS A 476 3.448 10.889 -5.426 1.00 0.00 N ATOM 485 CA LYS A 476 4.252 10.325 -6.520 1.00 0.00 C ATOM 486 C LYS A 476 5.498 9.616 -5.988 1.00 0.00 C ATOM 487 O LYS A 476 6.514 9.524 -6.676 1.00 0.00 O ATOM 488 CB LYS A 476 4.662 11.420 -7.514 1.00 0.00 C ATOM 489 CG LYS A 476 3.505 11.982 -8.319 1.00 0.00 C ATOM 490 CD LYS A 476 3.935 13.201 -9.118 1.00 0.00 C ATOM 491 CE LYS A 476 2.815 13.717 -10.005 1.00 0.00 C ATOM 492 NZ LYS A 476 2.614 12.858 -11.198 1.00 0.00 N ATOM 0 H LYS A 476 2.522 10.471 -5.332 1.00 0.00 H new ATOM 0 HA LYS A 476 3.632 9.591 -7.035 1.00 0.00 H new ATOM 0 HB2 LYS A 476 5.141 12.233 -6.968 1.00 0.00 H new ATOM 0 HB3 LYS A 476 5.406 11.015 -8.200 1.00 0.00 H new ATOM 0 HG2 LYS A 476 3.123 11.217 -8.995 1.00 0.00 H new ATOM 0 HG3 LYS A 476 2.689 12.252 -7.649 1.00 0.00 H new ATOM 0 HD2 LYS A 476 4.251 13.990 -8.436 1.00 0.00 H new ATOM 0 HD3 LYS A 476 4.798 12.947 -9.733 1.00 0.00 H new ATOM 0 HE2 LYS A 476 1.890 13.764 -9.431 1.00 0.00 H new ATOM 0 HE3 LYS A 476 3.044 14.734 -10.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 476 1.864 13.263 -11.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 476 3.499 12.806 -11.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 476 2.337 11.902 -10.895 1.00 0.00 H new ATOM 506 N LYS A 477 5.408 9.095 -4.772 1.00 0.00 N ATOM 507 CA LYS A 477 6.538 8.426 -4.153 1.00 0.00 C ATOM 508 C LYS A 477 6.532 6.942 -4.500 1.00 0.00 C ATOM 509 O LYS A 477 5.466 6.324 -4.574 1.00 0.00 O ATOM 510 CB LYS A 477 6.507 8.618 -2.632 1.00 0.00 C ATOM 511 CG LYS A 477 6.455 10.074 -2.194 1.00 0.00 C ATOM 512 CD LYS A 477 7.600 10.889 -2.775 1.00 0.00 C ATOM 513 CE LYS A 477 7.465 12.355 -2.409 1.00 0.00 C ATOM 514 NZ LYS A 477 8.535 13.184 -3.024 1.00 0.00 N ATOM 0 H LYS A 477 4.565 9.124 -4.198 1.00 0.00 H new ATOM 0 HA LYS A 477 7.456 8.869 -4.539 1.00 0.00 H new ATOM 0 HB2 LYS A 477 5.640 8.096 -2.228 1.00 0.00 H new ATOM 0 HB3 LYS A 477 7.391 8.150 -2.199 1.00 0.00 H new ATOM 0 HG2 LYS A 477 5.506 10.511 -2.504 1.00 0.00 H new ATOM 0 HG3 LYS A 477 6.490 10.126 -1.106 1.00 0.00 H new ATOM 0 HD2 LYS A 477 8.550 10.504 -2.404 1.00 0.00 H new ATOM 0 HD3 LYS A 477 7.614 10.781 -3.860 1.00 0.00 H new ATOM 0 HE2 LYS A 477 6.491 12.721 -2.734 1.00 0.00 H new ATOM 0 HE3 LYS A 477 7.501 12.463 -1.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 477 8.405 14.178 -2.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 477 9.464 12.852 -2.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 477 8.485 13.102 -4.060 1.00 0.00 H new ATOM 528 N PRO A 478 7.720 6.363 -4.749 1.00 0.00 N ATOM 529 CA PRO A 478 7.864 4.941 -5.075 1.00 0.00 C ATOM 530 C PRO A 478 7.383 4.044 -3.941 1.00 0.00 C ATOM 531 O PRO A 478 7.942 4.048 -2.842 1.00 0.00 O ATOM 532 CB PRO A 478 9.373 4.765 -5.303 1.00 0.00 C ATOM 533 CG PRO A 478 9.885 6.139 -5.564 1.00 0.00 C ATOM 534 CD PRO A 478 9.017 7.057 -4.753 1.00 0.00 C ATOM 0 HA PRO A 478 7.263 4.659 -5.940 1.00 0.00 H new ATOM 0 HB2 PRO A 478 9.855 4.323 -4.431 1.00 0.00 H new ATOM 0 HB3 PRO A 478 9.570 4.103 -6.146 1.00 0.00 H new ATOM 0 HG2 PRO A 478 10.931 6.229 -5.271 1.00 0.00 H new ATOM 0 HG3 PRO A 478 9.829 6.383 -6.625 1.00 0.00 H new ATOM 0 HD2 PRO A 478 9.405 7.194 -3.744 1.00 0.00 H new ATOM 0 HD3 PRO A 478 8.944 8.047 -5.203 1.00 0.00 H new ATOM 542 N THR A 479 6.330 3.293 -4.209 1.00 0.00 N ATOM 543 CA THR A 479 5.753 2.401 -3.220 1.00 0.00 C ATOM 544 C THR A 479 6.536 1.099 -3.122 1.00 0.00 C ATOM 545 O THR A 479 6.792 0.439 -4.131 1.00 0.00 O ATOM 546 CB THR A 479 4.285 2.096 -3.562 1.00 0.00 C ATOM 547 OG1 THR A 479 4.164 1.767 -4.953 1.00 0.00 O ATOM 548 CG2 THR A 479 3.394 3.283 -3.229 1.00 0.00 C ATOM 0 H THR A 479 5.854 3.284 -5.111 1.00 0.00 H new ATOM 0 HA THR A 479 5.802 2.906 -2.255 1.00 0.00 H new ATOM 0 HB THR A 479 3.962 1.245 -2.962 1.00 0.00 H new ATOM 0 HG1 THR A 479 4.919 1.203 -5.223 1.00 0.00 H new ATOM 0 HG21 THR A 479 2.361 3.044 -3.479 1.00 0.00 H new ATOM 0 HG22 THR A 479 3.467 3.506 -2.164 1.00 0.00 H new ATOM 0 HG23 THR A 479 3.715 4.152 -3.804 1.00 0.00 H new ATOM 556 N VAL A 480 6.911 0.740 -1.902 1.00 0.00 N ATOM 557 CA VAL A 480 7.642 -0.492 -1.648 1.00 0.00 C ATOM 558 C VAL A 480 6.688 -1.678 -1.655 1.00 0.00 C ATOM 559 O VAL A 480 5.626 -1.634 -1.029 1.00 0.00 O ATOM 560 CB VAL A 480 8.389 -0.441 -0.296 1.00 0.00 C ATOM 561 CG1 VAL A 480 9.197 -1.707 -0.069 1.00 0.00 C ATOM 562 CG2 VAL A 480 9.290 0.671 -0.231 1.00 0.00 C ATOM 0 H VAL A 480 6.718 1.291 -1.066 1.00 0.00 H new ATOM 0 HA VAL A 480 8.380 -0.607 -2.442 1.00 0.00 H new ATOM 0 HB VAL A 480 7.623 -0.339 0.473 1.00 0.00 H new ATOM 0 HG11 VAL A 480 9.712 -1.643 0.890 1.00 0.00 H new ATOM 0 HG12 VAL A 480 8.530 -2.569 -0.066 1.00 0.00 H new ATOM 0 HG13 VAL A 480 9.930 -1.819 -0.868 1.00 0.00 H new ATOM 0 HG21 VAL A 480 9.796 0.673 0.734 1.00 0.00 H new ATOM 0 HG22 VAL A 480 10.029 0.588 -1.028 1.00 0.00 H new ATOM 0 HG23 VAL A 480 8.731 1.599 -0.349 1.00 0.00 H new ATOM 572 N TRP A 481 7.068 -2.730 -2.360 1.00 0.00 N ATOM 573 CA TRP A 481 6.222 -3.903 -2.499 1.00 0.00 C ATOM 574 C TRP A 481 6.310 -4.811 -1.281 1.00 0.00 C ATOM 575 O TRP A 481 7.308 -5.500 -1.075 1.00 0.00 O ATOM 576 CB TRP A 481 6.599 -4.687 -3.759 1.00 0.00 C ATOM 577 CG TRP A 481 6.293 -3.941 -5.015 1.00 0.00 C ATOM 578 CD1 TRP A 481 7.189 -3.422 -5.904 1.00 0.00 C ATOM 579 CD2 TRP A 481 4.997 -3.603 -5.508 1.00 0.00 C ATOM 580 NE1 TRP A 481 6.527 -2.787 -6.925 1.00 0.00 N ATOM 581 CE2 TRP A 481 5.178 -2.881 -6.702 1.00 0.00 C ATOM 582 CE3 TRP A 481 3.699 -3.844 -5.052 1.00 0.00 C ATOM 583 CZ2 TRP A 481 4.108 -2.398 -7.447 1.00 0.00 C ATOM 584 CZ3 TRP A 481 2.638 -3.363 -5.790 1.00 0.00 C ATOM 585 CH2 TRP A 481 2.849 -2.645 -6.974 1.00 0.00 C ATOM 0 H TRP A 481 7.962 -2.796 -2.847 1.00 0.00 H new ATOM 0 HA TRP A 481 5.193 -3.553 -2.584 1.00 0.00 H new ATOM 0 HB2 TRP A 481 7.663 -4.922 -3.731 1.00 0.00 H new ATOM 0 HB3 TRP A 481 6.063 -5.636 -3.765 1.00 0.00 H new ATOM 0 HD1 TRP A 481 8.263 -3.500 -5.817 1.00 0.00 H new ATOM 0 HE1 TRP A 481 6.967 -2.322 -7.719 1.00 0.00 H new ATOM 0 HE3 TRP A 481 3.530 -4.396 -4.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 481 4.265 -1.849 -8.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 481 1.629 -3.543 -5.450 1.00 0.00 H new ATOM 0 HH2 TRP A 481 1.997 -2.278 -7.527 1.00 0.00 H new ATOM 596 N ARG A 482 5.264 -4.791 -0.470 1.00 0.00 N ATOM 597 CA ARG A 482 5.136 -5.730 0.633 1.00 0.00 C ATOM 598 C ARG A 482 3.807 -6.446 0.534 1.00 0.00 C ATOM 599 O ARG A 482 2.781 -5.850 0.195 1.00 0.00 O ATOM 600 CB ARG A 482 5.273 -5.051 2.006 1.00 0.00 C ATOM 601 CG ARG A 482 6.651 -4.442 2.237 1.00 0.00 C ATOM 602 CD ARG A 482 7.712 -5.529 2.310 1.00 0.00 C ATOM 603 NE ARG A 482 9.080 -5.004 2.287 1.00 0.00 N ATOM 604 CZ ARG A 482 10.111 -5.613 2.879 1.00 0.00 C ATOM 605 NH1 ARG A 482 9.897 -6.658 3.667 1.00 0.00 N ATOM 606 NH2 ARG A 482 11.346 -5.157 2.718 1.00 0.00 N ATOM 0 H ARG A 482 4.489 -4.133 -0.555 1.00 0.00 H new ATOM 0 HA ARG A 482 5.954 -6.446 0.553 1.00 0.00 H new ATOM 0 HB2 ARG A 482 4.518 -4.270 2.096 1.00 0.00 H new ATOM 0 HB3 ARG A 482 5.070 -5.782 2.788 1.00 0.00 H new ATOM 0 HG2 ARG A 482 6.888 -3.749 1.430 1.00 0.00 H new ATOM 0 HG3 ARG A 482 6.649 -3.866 3.162 1.00 0.00 H new ATOM 0 HD2 ARG A 482 7.567 -6.108 3.222 1.00 0.00 H new ATOM 0 HD3 ARG A 482 7.579 -6.214 1.473 1.00 0.00 H new ATOM 0 HE ARG A 482 9.254 -4.128 1.794 1.00 0.00 H new ATOM 0 HH11 ARG A 482 8.947 -6.995 3.820 1.00 0.00 H new ATOM 0 HH12 ARG A 482 10.683 -7.125 4.120 1.00 0.00 H new ATOM 0 HH21 ARG A 482 11.515 -4.335 2.138 1.00 0.00 H new ATOM 0 HH22 ARG A 482 12.127 -5.628 3.174 1.00 0.00 H new ATOM 620 N ARG A 483 3.837 -7.729 0.807 1.00 0.00 N ATOM 621 CA ARG A 483 2.648 -8.545 0.751 1.00 0.00 C ATOM 622 C ARG A 483 2.924 -9.875 1.435 1.00 0.00 C ATOM 623 O ARG A 483 4.083 -10.219 1.672 1.00 0.00 O ATOM 624 CB ARG A 483 2.197 -8.715 -0.709 1.00 0.00 C ATOM 625 CG ARG A 483 3.170 -9.472 -1.599 1.00 0.00 C ATOM 626 CD ARG A 483 2.906 -10.963 -1.557 1.00 0.00 C ATOM 627 NE ARG A 483 1.482 -11.259 -1.710 1.00 0.00 N ATOM 628 CZ ARG A 483 0.917 -12.422 -1.395 1.00 0.00 C ATOM 629 NH1 ARG A 483 1.663 -13.473 -1.067 1.00 0.00 N ATOM 630 NH2 ARG A 483 -0.400 -12.538 -1.461 1.00 0.00 N ATOM 0 H ARG A 483 4.682 -8.234 1.073 1.00 0.00 H new ATOM 0 HA ARG A 483 1.828 -8.062 1.282 1.00 0.00 H new ATOM 0 HB2 ARG A 483 1.239 -9.235 -0.719 1.00 0.00 H new ATOM 0 HB3 ARG A 483 2.028 -7.728 -1.139 1.00 0.00 H new ATOM 0 HG2 ARG A 483 3.083 -9.114 -2.625 1.00 0.00 H new ATOM 0 HG3 ARG A 483 4.192 -9.272 -1.277 1.00 0.00 H new ATOM 0 HD2 ARG A 483 3.468 -11.456 -2.350 1.00 0.00 H new ATOM 0 HD3 ARG A 483 3.264 -11.371 -0.612 1.00 0.00 H new ATOM 0 HE ARG A 483 0.881 -10.524 -2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 483 2.680 -13.393 -1.055 1.00 0.00 H new ATOM 0 HH12 ARG A 483 1.218 -14.359 -0.827 1.00 0.00 H new ATOM 0 HH21 ARG A 483 -0.968 -11.742 -1.750 1.00 0.00 H new ATOM 0 HH22 ARG A 483 -0.847 -13.423 -1.222 1.00 0.00 H new ATOM 644 N GLY A 484 1.874 -10.609 1.757 1.00 0.00 N ATOM 645 CA GLY A 484 2.032 -11.818 2.534 1.00 0.00 C ATOM 646 C GLY A 484 1.602 -11.590 3.965 1.00 0.00 C ATOM 647 O GLY A 484 1.827 -12.426 4.841 1.00 0.00 O ATOM 0 H GLY A 484 0.913 -10.390 1.494 1.00 0.00 H new ATOM 0 HA2 GLY A 484 1.439 -12.620 2.094 1.00 0.00 H new ATOM 0 HA3 GLY A 484 3.073 -12.140 2.508 1.00 0.00 H new ATOM 651 N HIS A 485 1.015 -10.425 4.191 1.00 0.00 N ATOM 652 CA HIS A 485 0.455 -10.060 5.478 1.00 0.00 C ATOM 653 C HIS A 485 -0.753 -9.158 5.245 1.00 0.00 C ATOM 654 O HIS A 485 -1.800 -9.381 5.877 1.00 0.00 O ATOM 655 CB HIS A 485 1.503 -9.373 6.385 1.00 0.00 C ATOM 656 CG HIS A 485 2.020 -8.047 5.891 1.00 0.00 C ATOM 657 ND1 HIS A 485 3.290 -7.846 5.409 1.00 0.00 N ATOM 658 CD2 HIS A 485 1.409 -6.838 5.832 1.00 0.00 C ATOM 659 CE1 HIS A 485 3.399 -6.544 5.081 1.00 0.00 C ATOM 660 NE2 HIS A 485 2.277 -5.895 5.318 1.00 0.00 N ATOM 661 OXT HIS A 485 -0.654 -8.253 4.383 1.00 0.00 O ATOM 0 H HIS A 485 0.914 -9.702 3.479 1.00 0.00 H new ATOM 0 HA HIS A 485 0.142 -10.963 6.001 1.00 0.00 H new ATOM 0 HB2 HIS A 485 1.064 -9.227 7.372 1.00 0.00 H new ATOM 0 HB3 HIS A 485 2.349 -10.049 6.510 1.00 0.00 H new ATOM 0 HD1 HIS A 485 4.018 -8.554 5.316 1.00 0.00 H new ATOM 0 HD2 HIS A 485 0.393 -6.641 6.141 1.00 0.00 H new ATOM 0 HE1 HIS A 485 4.291 -6.090 4.676 1.00 0.00 H new