USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 335 hydrogens (3 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 NoAdj-H: A 447 HIS HE2 : A 447 HIS NE2 : A 486 ZNZN :(H bumps) USER MOD NoAdj-H: A 449 HIS HE2 : A 449 HIS NE2 : A 486 ZNZN :(H bumps) USER MOD NoAdj-H: A 459 HIS HD1 : A 459 HIS ND1 : A 487 ZNZN :(H bumps) USER MOD NoAdj-H: A 485 HIS HE2 : A 485 HIS NE2 : A 486 ZNZN :(H bumps) USER MOD Set 1.1: A 471 LYS NZ :NH3+ -163:sc= 1.48 (180deg=0.02) USER MOD Set 1.2: A 472 TYR OH : rot 15:sc= 0.935 USER MOD Single : A 446 THR OG1 : rot 180:sc= -0.252 USER MOD Single : A 462 ASN : amide:sc= -0.459 K(o=-0.46,f=-2) USER MOD Single : A 463 SER OG : rot 180:sc= 0.0648 USER MOD Single : A 474 ASN :FLIP amide:sc= -0.0216 F(o=-2.7!,f=-0.022) USER MOD Single : A 476 LYS NZ :NH3+ -148:sc= -1.73! (180deg=-3.97!) USER MOD Single : A 477 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 479 THR OG1 : rot 130:sc= -0.0648 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 444 -4.116 -6.582 -4.776 1.00 0.00 C HETATM 2 O ACE A 444 -3.507 -7.650 -4.789 1.00 0.00 O HETATM 3 CH3 ACE A 444 -5.258 -6.355 -3.802 1.00 0.00 C HETATM 0 H1 ACE A 444 -5.024 -5.507 -3.158 1.00 0.00 H new HETATM 0 H2 ACE A 444 -6.173 -6.148 -4.356 1.00 0.00 H new HETATM 0 H3 ACE A 444 -5.398 -7.247 -3.191 1.00 0.00 H new ATOM 7 N PRO A 445 -3.788 -5.570 -5.595 1.00 0.00 N ATOM 8 CA PRO A 445 -2.721 -5.672 -6.601 1.00 0.00 C ATOM 9 C PRO A 445 -1.330 -5.467 -5.999 1.00 0.00 C ATOM 10 O PRO A 445 -0.424 -4.971 -6.669 1.00 0.00 O ATOM 11 CB PRO A 445 -3.059 -4.530 -7.556 1.00 0.00 C ATOM 12 CG PRO A 445 -3.690 -3.494 -6.691 1.00 0.00 C ATOM 13 CD PRO A 445 -4.432 -4.239 -5.612 1.00 0.00 C ATOM 0 HA PRO A 445 -2.682 -6.656 -7.069 1.00 0.00 H new ATOM 0 HB2 PRO A 445 -2.165 -4.146 -8.047 1.00 0.00 H new ATOM 0 HB3 PRO A 445 -3.739 -4.858 -8.342 1.00 0.00 H new ATOM 0 HG2 PRO A 445 -2.936 -2.835 -6.260 1.00 0.00 H new ATOM 0 HG3 PRO A 445 -4.369 -2.867 -7.268 1.00 0.00 H new ATOM 0 HD2 PRO A 445 -4.343 -3.739 -4.647 1.00 0.00 H new ATOM 0 HD3 PRO A 445 -5.496 -4.312 -5.836 1.00 0.00 H new ATOM 21 N THR A 446 -1.173 -5.901 -4.747 1.00 0.00 N ATOM 22 CA THR A 446 0.024 -5.633 -3.953 1.00 0.00 C ATOM 23 C THR A 446 0.075 -4.149 -3.591 1.00 0.00 C ATOM 24 O THR A 446 0.124 -3.286 -4.466 1.00 0.00 O ATOM 25 CB THR A 446 1.314 -6.058 -4.694 1.00 0.00 C ATOM 26 OG1 THR A 446 1.134 -7.366 -5.262 1.00 0.00 O ATOM 27 CG2 THR A 446 2.504 -6.077 -3.745 1.00 0.00 C ATOM 0 H THR A 446 -1.877 -6.451 -4.254 1.00 0.00 H new ATOM 0 HA THR A 446 -0.032 -6.228 -3.042 1.00 0.00 H new ATOM 0 HB THR A 446 1.512 -5.334 -5.484 1.00 0.00 H new ATOM 0 HG1 THR A 446 1.951 -7.634 -5.733 1.00 0.00 H new ATOM 0 HG21 THR A 446 3.399 -6.379 -4.289 1.00 0.00 H new ATOM 0 HG22 THR A 446 2.652 -5.081 -3.327 1.00 0.00 H new ATOM 0 HG23 THR A 446 2.314 -6.785 -2.938 1.00 0.00 H new ATOM 35 N HIS A 447 0.039 -3.848 -2.301 1.00 0.00 N ATOM 36 CA HIS A 447 -0.117 -2.473 -1.875 1.00 0.00 C ATOM 37 C HIS A 447 1.236 -1.803 -1.672 1.00 0.00 C ATOM 38 O HIS A 447 2.187 -2.412 -1.176 1.00 0.00 O ATOM 39 CB HIS A 447 -0.994 -2.374 -0.616 1.00 0.00 C ATOM 40 CG HIS A 447 -0.464 -3.079 0.602 1.00 0.00 C ATOM 41 ND1 HIS A 447 -0.762 -4.389 0.932 1.00 0.00 N ATOM 42 CD2 HIS A 447 0.344 -2.622 1.589 1.00 0.00 C ATOM 43 CE1 HIS A 447 -0.133 -4.674 2.083 1.00 0.00 C ATOM 44 NE2 HIS A 447 0.546 -3.636 2.518 1.00 0.00 N ATOM 0 H HIS A 447 0.115 -4.528 -1.545 1.00 0.00 H new ATOM 0 HA HIS A 447 -0.632 -1.934 -2.671 1.00 0.00 H new ATOM 0 HB2 HIS A 447 -1.132 -1.320 -0.373 1.00 0.00 H new ATOM 0 HB3 HIS A 447 -1.979 -2.779 -0.848 1.00 0.00 H new ATOM 0 HD1 HIS A 447 -1.354 -5.024 0.397 1.00 0.00 H new ATOM 0 HD2 HIS A 447 0.764 -1.629 1.645 1.00 0.00 H new ATOM 0 HE1 HIS A 447 -0.179 -5.629 2.585 1.00 0.00 H new ATOM 52 N ARG A 448 1.304 -0.543 -2.071 1.00 0.00 N ATOM 53 CA ARG A 448 2.535 0.225 -2.011 1.00 0.00 C ATOM 54 C ARG A 448 2.823 0.697 -0.591 1.00 0.00 C ATOM 55 O ARG A 448 1.997 1.351 0.044 1.00 0.00 O ATOM 56 CB ARG A 448 2.459 1.422 -2.968 1.00 0.00 C ATOM 57 CG ARG A 448 2.372 1.018 -4.430 1.00 0.00 C ATOM 58 CD ARG A 448 2.525 2.208 -5.361 1.00 0.00 C ATOM 59 NE ARG A 448 2.694 1.785 -6.750 1.00 0.00 N ATOM 60 CZ ARG A 448 3.380 2.470 -7.668 1.00 0.00 C ATOM 61 NH1 ARG A 448 3.962 3.626 -7.357 1.00 0.00 N ATOM 62 NH2 ARG A 448 3.491 1.989 -8.901 1.00 0.00 N ATOM 0 H ARG A 448 0.508 -0.026 -2.445 1.00 0.00 H new ATOM 0 HA ARG A 448 3.354 -0.424 -2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 448 1.589 2.027 -2.713 1.00 0.00 H new ATOM 0 HB3 ARG A 448 3.338 2.050 -2.824 1.00 0.00 H new ATOM 0 HG2 ARG A 448 3.147 0.284 -4.650 1.00 0.00 H new ATOM 0 HG3 ARG A 448 1.413 0.534 -4.616 1.00 0.00 H new ATOM 0 HD2 ARG A 448 1.648 2.850 -5.279 1.00 0.00 H new ATOM 0 HD3 ARG A 448 3.385 2.803 -5.054 1.00 0.00 H new ATOM 0 HE ARG A 448 2.259 0.908 -7.037 1.00 0.00 H new ATOM 0 HH11 ARG A 448 3.886 3.997 -6.410 1.00 0.00 H new ATOM 0 HH12 ARG A 448 4.484 4.141 -8.066 1.00 0.00 H new ATOM 0 HH21 ARG A 448 3.053 1.100 -9.143 1.00 0.00 H new ATOM 0 HH22 ARG A 448 4.014 2.509 -9.606 1.00 0.00 H new ATOM 76 N HIS A 449 3.988 0.331 -0.086 1.00 0.00 N ATOM 77 CA HIS A 449 4.452 0.816 1.204 1.00 0.00 C ATOM 78 C HIS A 449 5.224 2.110 1.025 1.00 0.00 C ATOM 79 O HIS A 449 6.319 2.116 0.458 1.00 0.00 O ATOM 80 CB HIS A 449 5.334 -0.227 1.905 1.00 0.00 C ATOM 81 CG HIS A 449 4.609 -1.050 2.928 1.00 0.00 C ATOM 82 ND1 HIS A 449 5.232 -1.716 3.957 1.00 0.00 N ATOM 83 CD2 HIS A 449 3.289 -1.318 3.055 1.00 0.00 C ATOM 84 CE1 HIS A 449 4.290 -2.358 4.662 1.00 0.00 C ATOM 85 NE2 HIS A 449 3.086 -2.151 4.158 1.00 0.00 N ATOM 0 H HIS A 449 4.635 -0.305 -0.553 1.00 0.00 H new ATOM 0 HA HIS A 449 3.579 0.999 1.831 1.00 0.00 H new ATOM 0 HB2 HIS A 449 5.759 -0.892 1.154 1.00 0.00 H new ATOM 0 HB3 HIS A 449 6.168 0.283 2.388 1.00 0.00 H new ATOM 0 HD1 HIS A 449 6.234 -1.721 4.150 1.00 0.00 H new ATOM 0 HD2 HIS A 449 2.512 -0.945 2.404 1.00 0.00 H new ATOM 0 HE1 HIS A 449 4.490 -2.967 5.531 1.00 0.00 H new ATOM 93 N ILE A 450 4.633 3.207 1.467 1.00 0.00 N ATOM 94 CA ILE A 450 5.308 4.490 1.451 1.00 0.00 C ATOM 95 C ILE A 450 6.410 4.476 2.503 1.00 0.00 C ATOM 96 O ILE A 450 6.118 4.482 3.699 1.00 0.00 O ATOM 97 CB ILE A 450 4.333 5.648 1.755 1.00 0.00 C ATOM 98 CG1 ILE A 450 3.069 5.523 0.898 1.00 0.00 C ATOM 99 CG2 ILE A 450 5.009 6.993 1.518 1.00 0.00 C ATOM 100 CD1 ILE A 450 2.024 6.585 1.191 1.00 0.00 C ATOM 0 H ILE A 450 3.685 3.233 1.842 1.00 0.00 H new ATOM 0 HA ILE A 450 5.722 4.650 0.455 1.00 0.00 H new ATOM 0 HB ILE A 450 4.045 5.589 2.805 1.00 0.00 H new ATOM 0 HG12 ILE A 450 3.347 5.581 -0.154 1.00 0.00 H new ATOM 0 HG13 ILE A 450 2.628 4.539 1.058 1.00 0.00 H new ATOM 0 HG21 ILE A 450 4.306 7.797 1.737 1.00 0.00 H new ATOM 0 HG22 ILE A 450 5.878 7.083 2.169 1.00 0.00 H new ATOM 0 HG23 ILE A 450 5.326 7.062 0.478 1.00 0.00 H new ATOM 0 HD11 ILE A 450 1.159 6.432 0.546 1.00 0.00 H new ATOM 0 HD12 ILE A 450 1.716 6.514 2.234 1.00 0.00 H new ATOM 0 HD13 ILE A 450 2.446 7.572 1.003 1.00 0.00 H new ATOM 112 N ARG A 451 7.662 4.406 2.058 1.00 0.00 N ATOM 113 CA ARG A 451 8.797 4.354 2.966 1.00 0.00 C ATOM 114 C ARG A 451 8.776 5.535 3.934 1.00 0.00 C ATOM 115 O ARG A 451 8.966 6.687 3.543 1.00 0.00 O ATOM 116 CB ARG A 451 10.110 4.304 2.182 1.00 0.00 C ATOM 117 CG ARG A 451 10.289 5.433 1.177 1.00 0.00 C ATOM 118 CD ARG A 451 11.597 5.292 0.414 1.00 0.00 C ATOM 119 NE ARG A 451 12.753 5.256 1.308 1.00 0.00 N ATOM 120 CZ ARG A 451 14.022 5.226 0.894 1.00 0.00 C ATOM 121 NH1 ARG A 451 14.305 5.221 -0.404 1.00 0.00 N ATOM 122 NH2 ARG A 451 15.008 5.208 1.784 1.00 0.00 N ATOM 0 H ARG A 451 7.913 4.384 1.070 1.00 0.00 H new ATOM 0 HA ARG A 451 8.722 3.441 3.557 1.00 0.00 H new ATOM 0 HB2 ARG A 451 10.941 4.328 2.887 1.00 0.00 H new ATOM 0 HB3 ARG A 451 10.167 3.352 1.654 1.00 0.00 H new ATOM 0 HG2 ARG A 451 9.455 5.434 0.476 1.00 0.00 H new ATOM 0 HG3 ARG A 451 10.270 6.391 1.696 1.00 0.00 H new ATOM 0 HD2 ARG A 451 11.572 4.380 -0.183 1.00 0.00 H new ATOM 0 HD3 ARG A 451 11.702 6.125 -0.281 1.00 0.00 H new ATOM 0 HE ARG A 451 12.579 5.254 2.313 1.00 0.00 H new ATOM 0 HH11 ARG A 451 13.551 5.240 -1.090 1.00 0.00 H new ATOM 0 HH12 ARG A 451 15.276 5.198 -0.714 1.00 0.00 H new ATOM 0 HH21 ARG A 451 14.795 5.217 2.781 1.00 0.00 H new ATOM 0 HH22 ARG A 451 15.978 5.185 1.470 1.00 0.00 H new ATOM 136 N GLY A 452 8.524 5.230 5.197 1.00 0.00 N ATOM 137 CA GLY A 452 8.357 6.258 6.203 1.00 0.00 C ATOM 138 C GLY A 452 7.101 6.024 7.017 1.00 0.00 C ATOM 139 O GLY A 452 7.008 6.438 8.172 1.00 0.00 O ATOM 0 H GLY A 452 8.431 4.276 5.547 1.00 0.00 H new ATOM 0 HA2 GLY A 452 9.225 6.270 6.863 1.00 0.00 H new ATOM 0 HA3 GLY A 452 8.307 7.236 5.724 1.00 0.00 H new ATOM 143 N GLU A 453 6.133 5.363 6.397 1.00 0.00 N ATOM 144 CA GLU A 453 4.912 4.963 7.074 1.00 0.00 C ATOM 145 C GLU A 453 4.976 3.468 7.382 1.00 0.00 C ATOM 146 O GLU A 453 5.954 2.804 7.035 1.00 0.00 O ATOM 147 CB GLU A 453 3.690 5.271 6.202 1.00 0.00 C ATOM 148 CG GLU A 453 3.565 6.737 5.816 1.00 0.00 C ATOM 149 CD GLU A 453 3.371 7.646 7.011 1.00 0.00 C ATOM 150 OE1 GLU A 453 2.286 7.598 7.626 1.00 0.00 O ATOM 151 OE2 GLU A 453 4.292 8.424 7.337 1.00 0.00 O ATOM 0 H GLU A 453 6.174 5.091 5.415 1.00 0.00 H new ATOM 0 HA GLU A 453 4.817 5.523 8.004 1.00 0.00 H new ATOM 0 HB2 GLU A 453 3.742 4.669 5.295 1.00 0.00 H new ATOM 0 HB3 GLU A 453 2.789 4.967 6.735 1.00 0.00 H new ATOM 0 HG2 GLU A 453 4.460 7.043 5.275 1.00 0.00 H new ATOM 0 HG3 GLU A 453 2.724 6.857 5.134 1.00 0.00 H new ATOM 158 N ALA A 454 3.944 2.939 8.027 1.00 0.00 N ATOM 159 CA ALA A 454 3.931 1.529 8.405 1.00 0.00 C ATOM 160 C ALA A 454 3.234 0.675 7.348 1.00 0.00 C ATOM 161 O ALA A 454 3.877 -0.006 6.556 1.00 0.00 O ATOM 162 CB ALA A 454 3.262 1.353 9.760 1.00 0.00 C ATOM 0 H ALA A 454 3.110 3.460 8.298 1.00 0.00 H new ATOM 0 HA ALA A 454 4.965 1.190 8.475 1.00 0.00 H new ATOM 0 HB1 ALA A 454 3.259 0.297 10.030 1.00 0.00 H new ATOM 0 HB2 ALA A 454 3.811 1.918 10.513 1.00 0.00 H new ATOM 0 HB3 ALA A 454 2.236 1.717 9.709 1.00 0.00 H new ATOM 168 N CYS A 455 1.916 0.725 7.338 1.00 0.00 N ATOM 169 CA CYS A 455 1.120 -0.040 6.394 1.00 0.00 C ATOM 170 C CYS A 455 -0.128 0.766 6.044 1.00 0.00 C ATOM 171 O CYS A 455 -0.919 1.090 6.925 1.00 0.00 O ATOM 172 CB CYS A 455 0.738 -1.398 6.992 1.00 0.00 C ATOM 173 SG CYS A 455 -0.112 -2.523 5.838 1.00 0.00 S ATOM 0 H CYS A 455 1.367 1.295 7.981 1.00 0.00 H new ATOM 0 HA CYS A 455 1.699 -0.228 5.490 1.00 0.00 H new ATOM 0 HB2 CYS A 455 1.642 -1.887 7.356 1.00 0.00 H new ATOM 0 HB3 CYS A 455 0.095 -1.232 7.856 1.00 0.00 H new ATOM 178 N PRO A 456 -0.299 1.137 4.765 1.00 0.00 N ATOM 179 CA PRO A 456 -1.432 1.966 4.321 1.00 0.00 C ATOM 180 C PRO A 456 -2.803 1.359 4.623 1.00 0.00 C ATOM 181 O PRO A 456 -3.795 2.081 4.710 1.00 0.00 O ATOM 182 CB PRO A 456 -1.246 2.079 2.811 1.00 0.00 C ATOM 183 CG PRO A 456 -0.256 1.028 2.443 1.00 0.00 C ATOM 184 CD PRO A 456 0.608 0.819 3.655 1.00 0.00 C ATOM 0 HA PRO A 456 -1.427 2.919 4.849 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -2.190 1.927 2.288 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -0.885 3.070 2.535 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -0.758 0.103 2.159 1.00 0.00 H new ATOM 0 HG3 PRO A 456 0.343 1.341 1.588 1.00 0.00 H new ATOM 0 HD2 PRO A 456 0.977 -0.205 3.716 1.00 0.00 H new ATOM 0 HD3 PRO A 456 1.480 1.472 3.647 1.00 0.00 H new ATOM 192 N LEU A 457 -2.862 0.040 4.777 1.00 0.00 N ATOM 193 CA LEU A 457 -4.127 -0.632 5.070 1.00 0.00 C ATOM 194 C LEU A 457 -4.731 -0.097 6.374 1.00 0.00 C ATOM 195 O LEU A 457 -3.999 0.297 7.281 1.00 0.00 O ATOM 196 CB LEU A 457 -3.925 -2.145 5.153 1.00 0.00 C ATOM 197 CG LEU A 457 -3.445 -2.805 3.859 1.00 0.00 C ATOM 198 CD1 LEU A 457 -3.372 -4.311 4.034 1.00 0.00 C ATOM 199 CD2 LEU A 457 -4.366 -2.450 2.700 1.00 0.00 C ATOM 0 H LEU A 457 -2.057 -0.582 4.705 1.00 0.00 H new ATOM 0 HA LEU A 457 -4.823 -0.423 4.258 1.00 0.00 H new ATOM 0 HB2 LEU A 457 -3.203 -2.357 5.941 1.00 0.00 H new ATOM 0 HB3 LEU A 457 -4.867 -2.606 5.451 1.00 0.00 H new ATOM 0 HG LEU A 457 -2.448 -2.430 3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 457 -3.029 -4.769 3.106 1.00 0.00 H new ATOM 0 HD12 LEU A 457 -2.674 -4.551 4.836 1.00 0.00 H new ATOM 0 HD13 LEU A 457 -4.360 -4.696 4.285 1.00 0.00 H new ATOM 0 HD21 LEU A 457 -4.007 -2.930 1.790 1.00 0.00 H new ATOM 0 HD22 LEU A 457 -5.376 -2.797 2.918 1.00 0.00 H new ATOM 0 HD23 LEU A 457 -4.376 -1.369 2.561 1.00 0.00 H new ATOM 211 N PRO A 458 -6.076 -0.090 6.499 1.00 0.00 N ATOM 212 CA PRO A 458 -6.998 -0.684 5.521 1.00 0.00 C ATOM 213 C PRO A 458 -7.282 0.207 4.305 1.00 0.00 C ATOM 214 O PRO A 458 -8.269 0.002 3.595 1.00 0.00 O ATOM 215 CB PRO A 458 -8.296 -0.889 6.329 1.00 0.00 C ATOM 216 CG PRO A 458 -8.012 -0.411 7.720 1.00 0.00 C ATOM 217 CD PRO A 458 -6.816 0.488 7.625 1.00 0.00 C ATOM 0 HA PRO A 458 -6.572 -1.594 5.098 1.00 0.00 H new ATOM 0 HB2 PRO A 458 -9.120 -0.329 5.887 1.00 0.00 H new ATOM 0 HB3 PRO A 458 -8.589 -1.939 6.332 1.00 0.00 H new ATOM 0 HG2 PRO A 458 -8.869 0.125 8.129 1.00 0.00 H new ATOM 0 HG3 PRO A 458 -7.814 -1.251 8.386 1.00 0.00 H new ATOM 0 HD2 PRO A 458 -7.100 1.523 7.436 1.00 0.00 H new ATOM 0 HD3 PRO A 458 -6.229 0.481 8.543 1.00 0.00 H new ATOM 225 N HIS A 459 -6.429 1.186 4.055 1.00 0.00 N ATOM 226 CA HIS A 459 -6.591 2.043 2.891 1.00 0.00 C ATOM 227 C HIS A 459 -5.622 1.617 1.801 1.00 0.00 C ATOM 228 O HIS A 459 -4.420 1.853 1.895 1.00 0.00 O ATOM 229 CB HIS A 459 -6.389 3.519 3.252 1.00 0.00 C ATOM 230 CG HIS A 459 -7.417 4.042 4.202 1.00 0.00 C ATOM 231 ND1 HIS A 459 -8.373 4.955 3.810 1.00 0.00 N ATOM 232 CD2 HIS A 459 -7.613 3.726 5.504 1.00 0.00 C ATOM 233 CE1 HIS A 459 -9.125 5.158 4.884 1.00 0.00 C ATOM 234 NE2 HIS A 459 -8.702 4.436 5.933 1.00 0.00 N ATOM 0 H HIS A 459 -5.622 1.407 4.638 1.00 0.00 H new ATOM 0 HA HIS A 459 -7.611 1.935 2.522 1.00 0.00 H new ATOM 0 HB2 HIS A 459 -5.400 3.646 3.692 1.00 0.00 H new ATOM 0 HB3 HIS A 459 -6.411 4.115 2.340 1.00 0.00 H new ATOM 0 HD2 HIS A 459 -7.021 3.042 6.094 1.00 0.00 H new ATOM 0 HE1 HIS A 459 -9.975 5.824 4.911 1.00 0.00 H new ATOM 0 HE2 HIS A 459 -9.112 4.419 6.867 1.00 0.00 H new ATOM 242 N ARG A 460 -6.156 0.982 0.769 1.00 0.00 N ATOM 243 CA ARG A 460 -5.332 0.393 -0.276 1.00 0.00 C ATOM 244 C ARG A 460 -4.842 1.453 -1.253 1.00 0.00 C ATOM 245 O ARG A 460 -5.597 2.331 -1.676 1.00 0.00 O ATOM 246 CB ARG A 460 -6.091 -0.717 -1.012 1.00 0.00 C ATOM 247 CG ARG A 460 -7.369 -0.260 -1.704 1.00 0.00 C ATOM 248 CD ARG A 460 -8.103 -1.430 -2.335 1.00 0.00 C ATOM 249 NE ARG A 460 -9.260 -1.003 -3.118 1.00 0.00 N ATOM 250 CZ ARG A 460 -10.212 -1.827 -3.556 1.00 0.00 C ATOM 251 NH1 ARG A 460 -10.177 -3.118 -3.250 1.00 0.00 N ATOM 252 NH2 ARG A 460 -11.204 -1.350 -4.293 1.00 0.00 N ATOM 0 H ARG A 460 -7.160 0.861 0.632 1.00 0.00 H new ATOM 0 HA ARG A 460 -4.459 -0.052 0.201 1.00 0.00 H new ATOM 0 HB2 ARG A 460 -5.429 -1.160 -1.756 1.00 0.00 H new ATOM 0 HB3 ARG A 460 -6.340 -1.503 -0.299 1.00 0.00 H new ATOM 0 HG2 ARG A 460 -8.020 0.234 -0.982 1.00 0.00 H new ATOM 0 HG3 ARG A 460 -7.127 0.476 -2.470 1.00 0.00 H new ATOM 0 HD2 ARG A 460 -7.417 -1.983 -2.977 1.00 0.00 H new ATOM 0 HD3 ARG A 460 -8.430 -2.115 -1.553 1.00 0.00 H new ATOM 0 HE ARG A 460 -9.345 -0.012 -3.344 1.00 0.00 H new ATOM 0 HH11 ARG A 460 -9.418 -3.486 -2.676 1.00 0.00 H new ATOM 0 HH12 ARG A 460 -10.909 -3.742 -3.589 1.00 0.00 H new ATOM 0 HH21 ARG A 460 -11.237 -0.357 -4.523 1.00 0.00 H new ATOM 0 HH22 ARG A 460 -11.935 -1.976 -4.631 1.00 0.00 H new ATOM 266 N LEU A 461 -3.570 1.371 -1.590 1.00 0.00 N ATOM 267 CA LEU A 461 -2.945 2.337 -2.473 1.00 0.00 C ATOM 268 C LEU A 461 -2.944 1.838 -3.909 1.00 0.00 C ATOM 269 O LEU A 461 -2.774 0.645 -4.162 1.00 0.00 O ATOM 270 CB LEU A 461 -1.511 2.617 -2.012 1.00 0.00 C ATOM 271 CG LEU A 461 -1.344 3.775 -1.017 1.00 0.00 C ATOM 272 CD1 LEU A 461 -2.340 3.666 0.124 1.00 0.00 C ATOM 273 CD2 LEU A 461 0.078 3.818 -0.482 1.00 0.00 C ATOM 0 H LEU A 461 -2.943 0.637 -1.262 1.00 0.00 H new ATOM 0 HA LEU A 461 -3.521 3.261 -2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 461 -1.112 1.711 -1.556 1.00 0.00 H new ATOM 0 HB3 LEU A 461 -0.901 2.827 -2.891 1.00 0.00 H new ATOM 0 HG LEU A 461 -1.543 4.705 -1.549 1.00 0.00 H new ATOM 0 HD11 LEU A 461 -2.198 4.499 0.812 1.00 0.00 H new ATOM 0 HD12 LEU A 461 -3.354 3.694 -0.274 1.00 0.00 H new ATOM 0 HD13 LEU A 461 -2.184 2.727 0.655 1.00 0.00 H new ATOM 0 HD21 LEU A 461 0.177 4.645 0.221 1.00 0.00 H new ATOM 0 HD22 LEU A 461 0.304 2.880 0.026 1.00 0.00 H new ATOM 0 HD23 LEU A 461 0.774 3.960 -1.309 1.00 0.00 H new ATOM 285 N ASN A 462 -3.142 2.761 -4.840 1.00 0.00 N ATOM 286 CA ASN A 462 -3.102 2.443 -6.263 1.00 0.00 C ATOM 287 C ASN A 462 -1.664 2.505 -6.775 1.00 0.00 C ATOM 288 O ASN A 462 -0.726 2.582 -5.982 1.00 0.00 O ATOM 289 CB ASN A 462 -3.998 3.407 -7.055 1.00 0.00 C ATOM 290 CG ASN A 462 -3.532 4.853 -6.990 1.00 0.00 C ATOM 291 OD1 ASN A 462 -2.723 5.295 -7.797 1.00 0.00 O ATOM 292 ND2 ASN A 462 -4.052 5.606 -6.032 1.00 0.00 N ATOM 0 H ASN A 462 -3.333 3.742 -4.635 1.00 0.00 H new ATOM 0 HA ASN A 462 -3.480 1.431 -6.406 1.00 0.00 H new ATOM 0 HB2 ASN A 462 -4.029 3.089 -8.097 1.00 0.00 H new ATOM 0 HB3 ASN A 462 -5.016 3.343 -6.672 1.00 0.00 H new ATOM 0 HD21 ASN A 462 -3.781 6.586 -5.950 1.00 0.00 H new ATOM 0 HD22 ASN A 462 -4.723 5.206 -5.377 1.00 0.00 H new ATOM 299 N SER A 463 -1.495 2.500 -8.094 1.00 0.00 N ATOM 300 CA SER A 463 -0.172 2.454 -8.710 1.00 0.00 C ATOM 301 C SER A 463 0.535 3.816 -8.695 1.00 0.00 C ATOM 302 O SER A 463 1.390 4.099 -9.535 1.00 0.00 O ATOM 303 CB SER A 463 -0.309 1.925 -10.136 1.00 0.00 C ATOM 304 OG SER A 463 -1.441 2.491 -10.773 1.00 0.00 O ATOM 0 H SER A 463 -2.265 2.528 -8.762 1.00 0.00 H new ATOM 0 HA SER A 463 0.455 1.783 -8.122 1.00 0.00 H new ATOM 0 HB2 SER A 463 0.590 2.161 -10.705 1.00 0.00 H new ATOM 0 HB3 SER A 463 -0.400 0.839 -10.119 1.00 0.00 H new ATOM 0 HG SER A 463 -1.511 2.142 -11.686 1.00 0.00 H new ATOM 310 N LEU A 464 0.189 4.646 -7.728 1.00 0.00 N ATOM 311 CA LEU A 464 0.902 5.889 -7.490 1.00 0.00 C ATOM 312 C LEU A 464 1.440 5.896 -6.070 1.00 0.00 C ATOM 313 O LEU A 464 2.634 5.725 -5.841 1.00 0.00 O ATOM 314 CB LEU A 464 -0.014 7.098 -7.711 1.00 0.00 C ATOM 315 CG LEU A 464 -0.554 7.270 -9.132 1.00 0.00 C ATOM 316 CD1 LEU A 464 -1.473 8.481 -9.203 1.00 0.00 C ATOM 317 CD2 LEU A 464 0.592 7.409 -10.126 1.00 0.00 C ATOM 0 H LEU A 464 -0.589 4.480 -7.089 1.00 0.00 H new ATOM 0 HA LEU A 464 1.729 5.959 -8.196 1.00 0.00 H new ATOM 0 HB2 LEU A 464 -0.860 7.020 -7.028 1.00 0.00 H new ATOM 0 HB3 LEU A 464 0.534 8.000 -7.438 1.00 0.00 H new ATOM 0 HG LEU A 464 -1.129 6.382 -9.395 1.00 0.00 H new ATOM 0 HD11 LEU A 464 -1.850 8.592 -10.219 1.00 0.00 H new ATOM 0 HD12 LEU A 464 -2.310 8.343 -8.518 1.00 0.00 H new ATOM 0 HD13 LEU A 464 -0.918 9.376 -8.922 1.00 0.00 H new ATOM 0 HD21 LEU A 464 0.189 7.530 -11.131 1.00 0.00 H new ATOM 0 HD22 LEU A 464 1.193 8.281 -9.868 1.00 0.00 H new ATOM 0 HD23 LEU A 464 1.215 6.515 -10.090 1.00 0.00 H new ATOM 329 N GLY A 465 0.537 6.041 -5.123 1.00 0.00 N ATOM 330 CA GLY A 465 0.913 6.132 -3.733 1.00 0.00 C ATOM 331 C GLY A 465 -0.122 6.901 -2.958 1.00 0.00 C ATOM 332 O GLY A 465 0.137 8.006 -2.502 1.00 0.00 O ATOM 0 H GLY A 465 -0.467 6.098 -5.295 1.00 0.00 H new ATOM 0 HA2 GLY A 465 1.022 5.132 -3.313 1.00 0.00 H new ATOM 0 HA3 GLY A 465 1.882 6.623 -3.643 1.00 0.00 H new ATOM 336 N GLY A 466 -1.311 6.320 -2.860 1.00 0.00 N ATOM 337 CA GLY A 466 -2.416 6.946 -2.168 1.00 0.00 C ATOM 338 C GLY A 466 -3.670 6.110 -2.307 1.00 0.00 C ATOM 339 O GLY A 466 -3.794 5.350 -3.268 1.00 0.00 O ATOM 0 H GLY A 466 -1.530 5.407 -3.258 1.00 0.00 H new ATOM 0 HA2 GLY A 466 -2.169 7.070 -1.114 1.00 0.00 H new ATOM 0 HA3 GLY A 466 -2.589 7.943 -2.574 1.00 0.00 H new ATOM 343 N CYS A 467 -4.602 6.236 -1.374 1.00 0.00 N ATOM 344 CA CYS A 467 -5.782 5.381 -1.384 1.00 0.00 C ATOM 345 C CYS A 467 -6.992 6.088 -1.990 1.00 0.00 C ATOM 346 O CYS A 467 -8.096 5.550 -1.963 1.00 0.00 O ATOM 347 CB CYS A 467 -6.095 4.888 0.034 1.00 0.00 C ATOM 348 SG CYS A 467 -6.092 6.190 1.303 1.00 0.00 S ATOM 0 H CYS A 467 -4.567 6.911 -0.610 1.00 0.00 H new ATOM 0 HA CYS A 467 -5.561 4.521 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 467 -7.072 4.405 0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 467 -5.365 4.128 0.310 1.00 0.00 H new ATOM 353 N ARG A 468 -6.776 7.290 -2.533 1.00 0.00 N ATOM 354 CA ARG A 468 -7.837 8.065 -3.202 1.00 0.00 C ATOM 355 C ARG A 468 -9.033 8.289 -2.270 1.00 0.00 C ATOM 356 O ARG A 468 -10.180 8.373 -2.715 1.00 0.00 O ATOM 357 CB ARG A 468 -8.304 7.368 -4.488 1.00 0.00 C ATOM 358 CG ARG A 468 -7.178 7.057 -5.465 1.00 0.00 C ATOM 359 CD ARG A 468 -7.706 6.632 -6.831 1.00 0.00 C ATOM 360 NE ARG A 468 -8.272 7.760 -7.573 1.00 0.00 N ATOM 361 CZ ARG A 468 -8.245 7.873 -8.904 1.00 0.00 C ATOM 362 NH1 ARG A 468 -7.738 6.903 -9.659 1.00 0.00 N ATOM 363 NH2 ARG A 468 -8.751 8.956 -9.480 1.00 0.00 N ATOM 0 H ARG A 468 -5.868 7.755 -2.524 1.00 0.00 H new ATOM 0 HA ARG A 468 -7.413 9.034 -3.463 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -8.809 6.439 -4.223 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -9.039 8.000 -4.986 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -6.544 7.936 -5.579 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -6.552 6.264 -5.056 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -6.897 6.186 -7.410 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -8.468 5.863 -6.703 1.00 0.00 H new ATOM 0 HE ARG A 468 -8.715 8.508 -7.040 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -7.364 6.060 -9.223 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -7.723 7.002 -10.674 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -9.157 9.696 -8.907 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -8.734 9.049 -10.496 1.00 0.00 H new ATOM 377 N CYS A 469 -8.741 8.427 -0.984 1.00 0.00 N ATOM 378 CA CYS A 469 -9.756 8.592 0.043 1.00 0.00 C ATOM 379 C CYS A 469 -9.100 8.773 1.386 1.00 0.00 C ATOM 380 O CYS A 469 -8.194 8.013 1.700 1.00 0.00 O ATOM 381 CB CYS A 469 -10.658 7.363 0.142 1.00 0.00 C ATOM 382 SG CYS A 469 -9.787 5.814 0.591 1.00 0.00 S ATOM 0 H CYS A 469 -7.787 8.427 -0.624 1.00 0.00 H new ATOM 0 HA CYS A 469 -10.350 9.464 -0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 469 -11.434 7.556 0.883 1.00 0.00 H new ATOM 0 HB3 CYS A 469 -11.160 7.218 -0.815 1.00 0.00 H new ATOM 387 N GLY A 470 -9.537 9.781 2.134 1.00 0.00 N ATOM 388 CA GLY A 470 -9.256 9.912 3.563 1.00 0.00 C ATOM 389 C GLY A 470 -8.057 9.138 4.069 1.00 0.00 C ATOM 390 O GLY A 470 -8.127 7.904 4.186 1.00 0.00 O ATOM 0 H GLY A 470 -10.105 10.542 1.761 1.00 0.00 H new ATOM 0 HA2 GLY A 470 -9.106 10.968 3.790 1.00 0.00 H new ATOM 0 HA3 GLY A 470 -10.136 9.588 4.119 1.00 0.00 H new ATOM 394 N LYS A 471 -6.957 9.871 4.242 1.00 0.00 N ATOM 395 CA LYS A 471 -5.757 9.455 5.014 1.00 0.00 C ATOM 396 C LYS A 471 -4.480 9.591 4.182 1.00 0.00 C ATOM 397 O LYS A 471 -3.610 10.397 4.504 1.00 0.00 O ATOM 398 CB LYS A 471 -5.866 8.022 5.566 1.00 0.00 C ATOM 399 CG LYS A 471 -5.011 7.754 6.793 1.00 0.00 C ATOM 400 CD LYS A 471 -5.253 6.348 7.325 1.00 0.00 C ATOM 401 CE LYS A 471 -4.651 6.139 8.709 1.00 0.00 C ATOM 402 NZ LYS A 471 -3.162 6.120 8.701 1.00 0.00 N ATOM 0 H LYS A 471 -6.861 10.804 3.840 1.00 0.00 H new ATOM 0 HA LYS A 471 -5.704 10.134 5.865 1.00 0.00 H new ATOM 0 HB2 LYS A 471 -6.908 7.820 5.813 1.00 0.00 H new ATOM 0 HB3 LYS A 471 -5.583 7.321 4.781 1.00 0.00 H new ATOM 0 HG2 LYS A 471 -3.958 7.876 6.541 1.00 0.00 H new ATOM 0 HG3 LYS A 471 -5.240 8.485 7.568 1.00 0.00 H new ATOM 0 HD2 LYS A 471 -6.325 6.157 7.366 1.00 0.00 H new ATOM 0 HD3 LYS A 471 -4.826 5.622 6.633 1.00 0.00 H new ATOM 0 HE2 LYS A 471 -4.995 6.933 9.372 1.00 0.00 H new ATOM 0 HE3 LYS A 471 -5.018 5.199 9.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 471 -2.815 5.697 9.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 471 -2.826 5.557 7.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 471 -2.803 7.092 8.618 1.00 0.00 H new ATOM 416 N TYR A 472 -4.373 8.808 3.111 1.00 0.00 N ATOM 417 CA TYR A 472 -3.145 8.759 2.313 1.00 0.00 C ATOM 418 C TYR A 472 -3.333 9.429 0.955 1.00 0.00 C ATOM 419 O TYR A 472 -3.909 8.830 0.040 1.00 0.00 O ATOM 420 CB TYR A 472 -2.711 7.310 2.090 1.00 0.00 C ATOM 421 CG TYR A 472 -2.484 6.546 3.367 1.00 0.00 C ATOM 422 CD1 TYR A 472 -1.338 6.747 4.118 1.00 0.00 C ATOM 423 CD2 TYR A 472 -3.419 5.626 3.822 1.00 0.00 C ATOM 424 CE1 TYR A 472 -1.125 6.056 5.290 1.00 0.00 C ATOM 425 CE2 TYR A 472 -3.216 4.933 4.995 1.00 0.00 C ATOM 426 CZ TYR A 472 -2.068 5.148 5.724 1.00 0.00 C ATOM 427 OH TYR A 472 -1.868 4.450 6.895 1.00 0.00 O ATOM 0 H TYR A 472 -5.119 8.199 2.774 1.00 0.00 H new ATOM 0 HA TYR A 472 -2.378 9.297 2.869 1.00 0.00 H new ATOM 0 HB2 TYR A 472 -3.472 6.798 1.500 1.00 0.00 H new ATOM 0 HB3 TYR A 472 -1.793 7.301 1.503 1.00 0.00 H new ATOM 0 HD1 TYR A 472 -0.599 7.458 3.779 1.00 0.00 H new ATOM 0 HD2 TYR A 472 -4.317 5.451 3.249 1.00 0.00 H new ATOM 0 HE1 TYR A 472 -0.226 6.224 5.865 1.00 0.00 H new ATOM 0 HE2 TYR A 472 -3.954 4.224 5.341 1.00 0.00 H new ATOM 0 HH TYR A 472 -1.150 4.874 7.410 1.00 0.00 H new ATOM 437 N PRO A 473 -2.857 10.671 0.798 1.00 0.00 N ATOM 438 CA PRO A 473 -2.942 11.394 -0.475 1.00 0.00 C ATOM 439 C PRO A 473 -2.019 10.782 -1.524 1.00 0.00 C ATOM 440 O PRO A 473 -1.252 9.874 -1.219 1.00 0.00 O ATOM 441 CB PRO A 473 -2.484 12.809 -0.106 1.00 0.00 C ATOM 442 CG PRO A 473 -1.596 12.615 1.074 1.00 0.00 C ATOM 443 CD PRO A 473 -2.186 11.468 1.841 1.00 0.00 C ATOM 0 HA PRO A 473 -3.940 11.364 -0.912 1.00 0.00 H new ATOM 0 HB2 PRO A 473 -1.951 13.282 -0.931 1.00 0.00 H new ATOM 0 HB3 PRO A 473 -3.331 13.451 0.136 1.00 0.00 H new ATOM 0 HG2 PRO A 473 -0.575 12.394 0.764 1.00 0.00 H new ATOM 0 HG3 PRO A 473 -1.556 13.516 1.686 1.00 0.00 H new ATOM 0 HD2 PRO A 473 -1.418 10.891 2.356 1.00 0.00 H new ATOM 0 HD3 PRO A 473 -2.889 11.811 2.600 1.00 0.00 H new ATOM 451 N ASN A 474 -2.088 11.268 -2.756 1.00 0.00 N ATOM 452 CA ASN A 474 -1.266 10.720 -3.828 1.00 0.00 C ATOM 453 C ASN A 474 0.121 11.350 -3.802 1.00 0.00 C ATOM 454 O ASN A 474 0.323 12.454 -4.301 1.00 0.00 O ATOM 455 CB ASN A 474 -1.932 10.937 -5.195 1.00 0.00 C ATOM 456 CG ASN A 474 -3.271 10.223 -5.335 1.00 0.00 C ATOM 457 OD1 ASN A 474 -3.437 9.101 -4.647 1.00 0.00 O flip ATOM 458 ND2 ASN A 474 -4.157 10.673 -6.058 1.00 0.00 N flip ATOM 0 H ASN A 474 -2.699 12.035 -3.037 1.00 0.00 H new ATOM 0 HA ASN A 474 -1.166 9.646 -3.669 1.00 0.00 H new ATOM 0 HB2 ASN A 474 -2.080 12.005 -5.354 1.00 0.00 H new ATOM 0 HB3 ASN A 474 -1.259 10.589 -5.978 1.00 0.00 H new ATOM 0 HD21 ASN A 474 -4.002 11.538 -6.576 1.00 0.00 H new ATOM 0 HD22 ASN A 474 -5.047 10.181 -6.140 1.00 0.00 H new ATOM 465 N LEU A 475 1.065 10.652 -3.188 1.00 0.00 N ATOM 466 CA LEU A 475 2.424 11.161 -3.053 1.00 0.00 C ATOM 467 C LEU A 475 3.374 10.453 -4.012 1.00 0.00 C ATOM 468 O LEU A 475 4.407 11.011 -4.394 1.00 0.00 O ATOM 469 CB LEU A 475 2.908 10.981 -1.617 1.00 0.00 C ATOM 470 CG LEU A 475 2.052 11.667 -0.549 1.00 0.00 C ATOM 471 CD1 LEU A 475 2.554 11.307 0.837 1.00 0.00 C ATOM 472 CD2 LEU A 475 2.066 13.179 -0.734 1.00 0.00 C ATOM 0 H LEU A 475 0.916 9.731 -2.775 1.00 0.00 H new ATOM 0 HA LEU A 475 2.415 12.222 -3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 475 2.950 9.914 -1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 475 3.926 11.362 -1.543 1.00 0.00 H new ATOM 0 HG LEU A 475 1.026 11.316 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 475 1.937 11.801 1.587 1.00 0.00 H new ATOM 0 HD12 LEU A 475 2.498 10.227 0.975 1.00 0.00 H new ATOM 0 HD13 LEU A 475 3.588 11.634 0.946 1.00 0.00 H new ATOM 0 HD21 LEU A 475 1.451 13.645 0.036 1.00 0.00 H new ATOM 0 HD22 LEU A 475 3.089 13.546 -0.653 1.00 0.00 H new ATOM 0 HD23 LEU A 475 1.668 13.429 -1.717 1.00 0.00 H new ATOM 484 N LYS A 476 2.995 9.233 -4.404 1.00 0.00 N ATOM 485 CA LYS A 476 3.833 8.369 -5.240 1.00 0.00 C ATOM 486 C LYS A 476 5.100 7.971 -4.482 1.00 0.00 C ATOM 487 O LYS A 476 5.042 7.145 -3.573 1.00 0.00 O ATOM 488 CB LYS A 476 4.200 9.039 -6.568 1.00 0.00 C ATOM 489 CG LYS A 476 3.005 9.381 -7.440 1.00 0.00 C ATOM 490 CD LYS A 476 3.428 10.063 -8.733 1.00 0.00 C ATOM 491 CE LYS A 476 4.020 9.087 -9.741 1.00 0.00 C ATOM 492 NZ LYS A 476 5.367 8.588 -9.352 1.00 0.00 N ATOM 0 H LYS A 476 2.099 8.817 -4.151 1.00 0.00 H new ATOM 0 HA LYS A 476 3.254 7.475 -5.472 1.00 0.00 H new ATOM 0 HB2 LYS A 476 4.758 9.952 -6.360 1.00 0.00 H new ATOM 0 HB3 LYS A 476 4.865 8.379 -7.124 1.00 0.00 H new ATOM 0 HG2 LYS A 476 2.452 8.471 -7.673 1.00 0.00 H new ATOM 0 HG3 LYS A 476 2.328 10.034 -6.889 1.00 0.00 H new ATOM 0 HD2 LYS A 476 2.565 10.560 -9.177 1.00 0.00 H new ATOM 0 HD3 LYS A 476 4.161 10.838 -8.508 1.00 0.00 H new ATOM 0 HE2 LYS A 476 3.345 8.239 -9.856 1.00 0.00 H new ATOM 0 HE3 LYS A 476 4.087 9.575 -10.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 476 5.931 8.407 -10.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 476 5.846 9.302 -8.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 476 5.267 7.706 -8.810 1.00 0.00 H new ATOM 506 N LYS A 477 6.227 8.604 -4.839 1.00 0.00 N ATOM 507 CA LYS A 477 7.529 8.342 -4.212 1.00 0.00 C ATOM 508 C LYS A 477 7.971 6.884 -4.440 1.00 0.00 C ATOM 509 O LYS A 477 7.208 6.075 -4.970 1.00 0.00 O ATOM 510 CB LYS A 477 7.477 8.688 -2.713 1.00 0.00 C ATOM 511 CG LYS A 477 6.905 10.066 -2.439 1.00 0.00 C ATOM 512 CD LYS A 477 7.137 10.508 -1.009 1.00 0.00 C ATOM 513 CE LYS A 477 6.506 11.864 -0.754 1.00 0.00 C ATOM 514 NZ LYS A 477 6.957 12.454 0.532 1.00 0.00 N ATOM 0 H LYS A 477 6.260 9.313 -5.572 1.00 0.00 H new ATOM 0 HA LYS A 477 8.275 8.982 -4.682 1.00 0.00 H new ATOM 0 HB2 LYS A 477 6.875 7.942 -2.195 1.00 0.00 H new ATOM 0 HB3 LYS A 477 8.483 8.630 -2.298 1.00 0.00 H new ATOM 0 HG2 LYS A 477 7.359 10.787 -3.119 1.00 0.00 H new ATOM 0 HG3 LYS A 477 5.835 10.061 -2.647 1.00 0.00 H new ATOM 0 HD2 LYS A 477 6.717 9.772 -0.324 1.00 0.00 H new ATOM 0 HD3 LYS A 477 8.207 10.556 -0.808 1.00 0.00 H new ATOM 0 HE2 LYS A 477 6.757 12.540 -1.571 1.00 0.00 H new ATOM 0 HE3 LYS A 477 5.421 11.763 -0.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 477 6.503 13.380 0.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 477 6.695 11.822 1.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 477 7.990 12.575 0.515 1.00 0.00 H new ATOM 528 N PRO A 478 9.232 6.542 -4.112 1.00 0.00 N ATOM 529 CA PRO A 478 9.709 5.155 -4.154 1.00 0.00 C ATOM 530 C PRO A 478 8.894 4.240 -3.242 1.00 0.00 C ATOM 531 O PRO A 478 9.093 4.213 -2.025 1.00 0.00 O ATOM 532 CB PRO A 478 11.162 5.243 -3.662 1.00 0.00 C ATOM 533 CG PRO A 478 11.273 6.581 -3.009 1.00 0.00 C ATOM 534 CD PRO A 478 10.301 7.469 -3.724 1.00 0.00 C ATOM 0 HA PRO A 478 9.617 4.729 -5.153 1.00 0.00 H new ATOM 0 HB2 PRO A 478 11.389 4.442 -2.959 1.00 0.00 H new ATOM 0 HB3 PRO A 478 11.865 5.149 -4.490 1.00 0.00 H new ATOM 0 HG2 PRO A 478 11.036 6.518 -1.947 1.00 0.00 H new ATOM 0 HG3 PRO A 478 12.288 6.971 -3.087 1.00 0.00 H new ATOM 0 HD2 PRO A 478 9.930 8.265 -3.078 1.00 0.00 H new ATOM 0 HD3 PRO A 478 10.755 7.948 -4.592 1.00 0.00 H new ATOM 542 N THR A 479 7.967 3.505 -3.836 1.00 0.00 N ATOM 543 CA THR A 479 7.070 2.641 -3.087 1.00 0.00 C ATOM 544 C THR A 479 7.611 1.216 -2.970 1.00 0.00 C ATOM 545 O THR A 479 8.134 0.652 -3.935 1.00 0.00 O ATOM 546 CB THR A 479 5.683 2.624 -3.749 1.00 0.00 C ATOM 547 OG1 THR A 479 5.820 2.438 -5.165 1.00 0.00 O ATOM 548 CG2 THR A 479 4.943 3.922 -3.463 1.00 0.00 C ATOM 0 H THR A 479 7.816 3.491 -4.845 1.00 0.00 H new ATOM 0 HA THR A 479 6.990 3.046 -2.078 1.00 0.00 H new ATOM 0 HB THR A 479 5.107 1.797 -3.334 1.00 0.00 H new ATOM 0 HG1 THR A 479 5.228 1.714 -5.459 1.00 0.00 H new ATOM 0 HG21 THR A 479 3.963 3.894 -3.939 1.00 0.00 H new ATOM 0 HG22 THR A 479 4.821 4.042 -2.386 1.00 0.00 H new ATOM 0 HG23 THR A 479 5.515 4.762 -3.859 1.00 0.00 H new ATOM 556 N VAL A 480 7.487 0.646 -1.670 1.00 0.00 N ATOM 557 CA VAL A 480 7.933 -0.719 -1.516 1.00 0.00 C ATOM 558 C VAL A 480 6.671 -1.694 -1.736 1.00 0.00 C ATOM 559 O VAL A 480 5.656 -1.433 -1.308 1.00 0.00 O ATOM 560 CB VAL A 480 8.452 -0.857 -0.067 1.00 0.00 C ATOM 561 CG1 VAL A 480 9.024 -2.247 0.180 1.00 0.00 C ATOM 562 CG2 VAL A 480 9.492 0.209 0.224 1.00 0.00 C ATOM 0 H VAL A 480 7.115 1.105 -0.838 1.00 0.00 H new ATOM 0 HA VAL A 480 8.713 -0.977 -2.232 1.00 0.00 H new ATOM 0 HB VAL A 480 7.610 -0.717 0.611 1.00 0.00 H new ATOM 0 HG11 VAL A 480 9.382 -2.316 1.207 1.00 0.00 H new ATOM 0 HG12 VAL A 480 8.248 -2.994 0.015 1.00 0.00 H new ATOM 0 HG13 VAL A 480 9.852 -2.427 -0.505 1.00 0.00 H new ATOM 0 HG21 VAL A 480 9.849 0.099 1.248 1.00 0.00 H new ATOM 0 HG22 VAL A 480 10.329 0.099 -0.465 1.00 0.00 H new ATOM 0 HG23 VAL A 480 9.046 1.196 0.099 1.00 0.00 H new ATOM 572 N TRP A 481 7.046 -2.805 -2.411 1.00 0.00 N ATOM 573 CA TRP A 481 6.002 -3.671 -2.699 1.00 0.00 C ATOM 574 C TRP A 481 5.827 -4.763 -1.556 1.00 0.00 C ATOM 575 O TRP A 481 6.683 -5.614 -1.309 1.00 0.00 O ATOM 576 CB TRP A 481 6.297 -4.530 -3.999 1.00 0.00 C ATOM 577 CG TRP A 481 6.132 -3.681 -5.220 1.00 0.00 C ATOM 578 CD1 TRP A 481 7.062 -3.432 -6.187 1.00 0.00 C ATOM 579 CD2 TRP A 481 4.956 -2.958 -5.595 1.00 0.00 C ATOM 580 NE1 TRP A 481 6.534 -2.598 -7.144 1.00 0.00 N ATOM 581 CE2 TRP A 481 5.243 -2.291 -6.800 1.00 0.00 C ATOM 582 CE3 TRP A 481 3.689 -2.811 -5.025 1.00 0.00 C ATOM 583 CZ2 TRP A 481 4.306 -1.490 -7.445 1.00 0.00 C ATOM 584 CZ3 TRP A 481 2.761 -2.015 -5.663 1.00 0.00 C ATOM 585 CH2 TRP A 481 3.073 -1.363 -6.863 1.00 0.00 C ATOM 0 H TRP A 481 7.983 -3.064 -2.720 1.00 0.00 H new ATOM 0 HA TRP A 481 5.126 -3.033 -2.812 1.00 0.00 H new ATOM 0 HB2 TRP A 481 7.310 -4.931 -3.958 1.00 0.00 H new ATOM 0 HB3 TRP A 481 5.619 -5.382 -4.044 1.00 0.00 H new ATOM 0 HD1 TRP A 481 8.065 -3.831 -6.199 1.00 0.00 H new ATOM 0 HE1 TRP A 481 7.023 -2.263 -7.974 1.00 0.00 H new ATOM 0 HE3 TRP A 481 3.441 -3.312 -4.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 481 4.542 -0.987 -8.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 481 1.779 -1.892 -5.231 1.00 0.00 H new ATOM 0 HH2 TRP A 481 2.325 -0.747 -7.339 1.00 0.00 H new ATOM 596 N ARG A 482 4.721 -4.620 -0.846 1.00 0.00 N ATOM 597 CA ARG A 482 4.356 -5.550 0.208 1.00 0.00 C ATOM 598 C ARG A 482 2.890 -5.932 0.046 1.00 0.00 C ATOM 599 O ARG A 482 2.043 -5.060 -0.138 1.00 0.00 O ATOM 600 CB ARG A 482 4.561 -4.911 1.588 1.00 0.00 C ATOM 601 CG ARG A 482 5.981 -4.439 1.879 1.00 0.00 C ATOM 602 CD ARG A 482 6.962 -5.596 1.989 1.00 0.00 C ATOM 603 NE ARG A 482 8.248 -5.163 2.541 1.00 0.00 N ATOM 604 CZ ARG A 482 9.415 -5.751 2.280 1.00 0.00 C ATOM 605 NH1 ARG A 482 9.481 -6.786 1.454 1.00 0.00 N ATOM 606 NH2 ARG A 482 10.517 -5.294 2.853 1.00 0.00 N ATOM 0 H ARG A 482 4.054 -3.860 -0.983 1.00 0.00 H new ATOM 0 HA ARG A 482 4.989 -6.434 0.134 1.00 0.00 H new ATOM 0 HB2 ARG A 482 3.886 -4.060 1.681 1.00 0.00 H new ATOM 0 HB3 ARG A 482 4.271 -5.633 2.352 1.00 0.00 H new ATOM 0 HG2 ARG A 482 6.306 -3.763 1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 482 5.989 -3.869 2.808 1.00 0.00 H new ATOM 0 HD2 ARG A 482 6.537 -6.375 2.623 1.00 0.00 H new ATOM 0 HD3 ARG A 482 7.118 -6.036 1.004 1.00 0.00 H new ATOM 0 HE ARG A 482 8.250 -4.358 3.167 1.00 0.00 H new ATOM 0 HH11 ARG A 482 8.633 -7.140 1.011 1.00 0.00 H new ATOM 0 HH12 ARG A 482 10.380 -7.228 1.261 1.00 0.00 H new ATOM 0 HH21 ARG A 482 10.469 -4.498 3.489 1.00 0.00 H new ATOM 0 HH22 ARG A 482 11.415 -5.738 2.659 1.00 0.00 H new ATOM 620 N ARG A 483 2.577 -7.219 0.099 1.00 0.00 N ATOM 621 CA ARG A 483 1.186 -7.637 0.035 1.00 0.00 C ATOM 622 C ARG A 483 0.825 -8.474 1.256 1.00 0.00 C ATOM 623 O ARG A 483 0.391 -7.932 2.270 1.00 0.00 O ATOM 624 CB ARG A 483 0.888 -8.401 -1.258 1.00 0.00 C ATOM 625 CG ARG A 483 -0.597 -8.460 -1.579 1.00 0.00 C ATOM 626 CD ARG A 483 -0.855 -9.025 -2.965 1.00 0.00 C ATOM 627 NE ARG A 483 -0.827 -10.483 -2.999 1.00 0.00 N ATOM 628 CZ ARG A 483 -0.287 -11.197 -3.986 1.00 0.00 C ATOM 629 NH1 ARG A 483 0.407 -10.596 -4.950 1.00 0.00 N ATOM 630 NH2 ARG A 483 -0.437 -12.516 -3.991 1.00 0.00 N ATOM 0 H ARG A 483 3.253 -7.978 0.184 1.00 0.00 H new ATOM 0 HA ARG A 483 0.567 -6.740 0.034 1.00 0.00 H new ATOM 0 HB2 ARG A 483 1.415 -7.926 -2.085 1.00 0.00 H new ATOM 0 HB3 ARG A 483 1.277 -9.416 -1.173 1.00 0.00 H new ATOM 0 HG2 ARG A 483 -1.105 -9.075 -0.836 1.00 0.00 H new ATOM 0 HG3 ARG A 483 -1.023 -7.459 -1.510 1.00 0.00 H new ATOM 0 HD2 ARG A 483 -1.826 -8.677 -3.319 1.00 0.00 H new ATOM 0 HD3 ARG A 483 -0.106 -8.636 -3.655 1.00 0.00 H new ATOM 0 HE ARG A 483 -1.247 -10.988 -2.218 1.00 0.00 H new ATOM 0 HH11 ARG A 483 0.528 -9.583 -4.936 1.00 0.00 H new ATOM 0 HH12 ARG A 483 0.818 -11.148 -5.703 1.00 0.00 H new ATOM 0 HH21 ARG A 483 -0.961 -12.973 -3.245 1.00 0.00 H new ATOM 0 HH22 ARG A 483 -0.028 -13.073 -4.741 1.00 0.00 H new ATOM 644 N GLY A 484 1.030 -9.782 1.170 1.00 0.00 N ATOM 645 CA GLY A 484 0.690 -10.663 2.271 1.00 0.00 C ATOM 646 C GLY A 484 1.694 -10.601 3.405 1.00 0.00 C ATOM 647 O GLY A 484 2.819 -11.093 3.276 1.00 0.00 O ATOM 0 H GLY A 484 1.427 -10.250 0.355 1.00 0.00 H new ATOM 0 HA2 GLY A 484 -0.297 -10.398 2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 484 0.626 -11.687 1.904 1.00 0.00 H new ATOM 651 N HIS A 485 1.289 -9.983 4.504 1.00 0.00 N ATOM 652 CA HIS A 485 2.108 -9.919 5.706 1.00 0.00 C ATOM 653 C HIS A 485 1.912 -11.187 6.526 1.00 0.00 C ATOM 654 O HIS A 485 0.827 -11.338 7.129 1.00 0.00 O ATOM 655 CB HIS A 485 1.750 -8.693 6.555 1.00 0.00 C ATOM 656 CG HIS A 485 2.088 -7.379 5.918 1.00 0.00 C ATOM 657 ND1 HIS A 485 3.365 -7.004 5.556 1.00 0.00 N ATOM 658 CD2 HIS A 485 1.286 -6.330 5.590 1.00 0.00 C ATOM 659 CE1 HIS A 485 3.297 -5.770 5.034 1.00 0.00 C ATOM 660 NE2 HIS A 485 2.065 -5.322 5.032 1.00 0.00 N ATOM 661 OXT HIS A 485 2.829 -12.030 6.552 1.00 0.00 O ATOM 0 H HIS A 485 0.387 -9.513 4.588 1.00 0.00 H new ATOM 0 HA HIS A 485 3.152 -9.832 5.405 1.00 0.00 H new ATOM 0 HB2 HIS A 485 0.682 -8.715 6.770 1.00 0.00 H new ATOM 0 HB3 HIS A 485 2.269 -8.764 7.511 1.00 0.00 H new ATOM 0 HD1 HIS A 485 4.210 -7.565 5.666 1.00 0.00 H new ATOM 0 HD2 HIS A 485 0.217 -6.287 5.739 1.00 0.00 H new ATOM 0 HE1 HIS A 485 4.147 -5.217 4.663 1.00 0.00 H new TER 669 HIS A 485 HETATM 670 ZN ZN A 486 1.441 -3.432 4.392 1.00 0.00 ZN HETATM 671 ZN ZN A 487 -8.211 6.304 2.210 1.00 0.00 ZN