USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 319 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0921 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -54:sc= 0.984 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc=-0.00133 X(o=-0.0013,f=-0.089) USER MOD Single : A 33 LYS NZ :NH3+ 161:sc= -0.0534 (180deg=-0.397) USER MOD Single : A 36 THR OG1 : rot -3:sc= 0.213 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.177 -11.930 9.058 1.00 0.00 N ATOM 2 CA GLY A 1 5.827 -10.714 9.769 1.00 0.00 C ATOM 3 C GLY A 1 4.332 -10.573 9.976 1.00 0.00 C ATOM 4 O GLY A 1 3.850 -10.607 11.108 1.00 0.00 O ATOM 0 H1 GLY A 1 7.209 -11.979 8.942 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.850 -12.755 9.600 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.723 -11.928 8.122 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.327 -10.706 10.738 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.196 -9.852 9.213 1.00 0.00 H new ATOM 8 N SER A 2 3.597 -10.412 8.881 1.00 0.00 N ATOM 9 CA SER A 2 2.148 -10.259 8.948 1.00 0.00 C ATOM 10 C SER A 2 1.446 -11.458 8.317 1.00 0.00 C ATOM 11 O SER A 2 1.886 -11.981 7.294 1.00 0.00 O ATOM 12 CB SER A 2 1.716 -8.972 8.243 1.00 0.00 C ATOM 13 OG SER A 2 1.881 -7.847 9.090 1.00 0.00 O ATOM 0 H SER A 2 3.981 -10.384 7.936 1.00 0.00 H new ATOM 0 HA SER A 2 1.862 -10.203 9.998 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.303 -8.837 7.335 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.672 -9.053 7.939 1.00 0.00 H new ATOM 0 HG SER A 2 1.600 -7.037 8.616 1.00 0.00 H new ATOM 19 N SER A 3 0.350 -11.887 8.936 1.00 0.00 N ATOM 20 CA SER A 3 -0.412 -13.026 8.438 1.00 0.00 C ATOM 21 C SER A 3 -1.409 -12.587 7.371 1.00 0.00 C ATOM 22 O SER A 3 -1.624 -11.395 7.158 1.00 0.00 O ATOM 23 CB SER A 3 -1.149 -13.715 9.589 1.00 0.00 C ATOM 24 OG SER A 3 -1.496 -15.045 9.247 1.00 0.00 O ATOM 0 H SER A 3 -0.030 -11.463 9.783 1.00 0.00 H new ATOM 0 HA SER A 3 0.287 -13.732 7.989 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.519 -13.717 10.479 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.049 -13.153 9.837 1.00 0.00 H new ATOM 0 HG SER A 3 -1.964 -15.465 9.999 1.00 0.00 H new ATOM 30 N GLY A 4 -2.017 -13.562 6.701 1.00 0.00 N ATOM 31 CA GLY A 4 -2.984 -13.258 5.663 1.00 0.00 C ATOM 32 C GLY A 4 -2.327 -12.860 4.356 1.00 0.00 C ATOM 33 O GLY A 4 -2.762 -11.915 3.698 1.00 0.00 O ATOM 0 H GLY A 4 -1.857 -14.557 6.859 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.619 -14.128 5.496 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.633 -12.450 6.001 1.00 0.00 H new ATOM 37 N SER A 5 -1.275 -13.581 3.981 1.00 0.00 N ATOM 38 CA SER A 5 -0.553 -13.294 2.747 1.00 0.00 C ATOM 39 C SER A 5 -1.488 -13.360 1.543 1.00 0.00 C ATOM 40 O SER A 5 -1.453 -12.494 0.668 1.00 0.00 O ATOM 41 CB SER A 5 0.601 -14.281 2.566 1.00 0.00 C ATOM 42 OG SER A 5 0.121 -15.570 2.227 1.00 0.00 O ATOM 0 H SER A 5 -0.904 -14.368 4.514 1.00 0.00 H new ATOM 0 HA SER A 5 -0.150 -12.284 2.817 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.271 -13.922 1.785 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.184 -14.337 3.486 1.00 0.00 H new ATOM 0 HG SER A 5 0.878 -16.182 2.115 1.00 0.00 H new ATOM 48 N SER A 6 -2.322 -14.393 1.505 1.00 0.00 N ATOM 49 CA SER A 6 -3.264 -14.576 0.407 1.00 0.00 C ATOM 50 C SER A 6 -4.564 -15.202 0.905 1.00 0.00 C ATOM 51 O SER A 6 -4.573 -15.945 1.885 1.00 0.00 O ATOM 52 CB SER A 6 -2.646 -15.454 -0.682 1.00 0.00 C ATOM 53 OG SER A 6 -1.483 -14.853 -1.224 1.00 0.00 O ATOM 0 H SER A 6 -2.365 -15.117 2.222 1.00 0.00 H new ATOM 0 HA SER A 6 -3.491 -13.596 -0.012 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.395 -16.430 -0.267 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.375 -15.622 -1.475 1.00 0.00 H new ATOM 0 HG SER A 6 -1.106 -15.435 -1.917 1.00 0.00 H new ATOM 59 N GLY A 7 -5.661 -14.894 0.220 1.00 0.00 N ATOM 60 CA GLY A 7 -6.952 -15.434 0.606 1.00 0.00 C ATOM 61 C GLY A 7 -8.103 -14.748 -0.103 1.00 0.00 C ATOM 62 O GLY A 7 -8.512 -15.165 -1.187 1.00 0.00 O ATOM 0 H GLY A 7 -5.679 -14.281 -0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.977 -16.501 0.384 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.079 -15.329 1.684 1.00 0.00 H new ATOM 66 N THR A 8 -8.629 -13.692 0.510 1.00 0.00 N ATOM 67 CA THR A 8 -9.742 -12.949 -0.068 1.00 0.00 C ATOM 68 C THR A 8 -9.459 -11.451 -0.072 1.00 0.00 C ATOM 69 O THR A 8 -9.743 -10.758 -1.048 1.00 0.00 O ATOM 70 CB THR A 8 -11.051 -13.211 0.700 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.129 -12.494 0.088 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.918 -12.790 2.156 1.00 0.00 C ATOM 0 H THR A 8 -8.302 -13.332 1.407 1.00 0.00 H new ATOM 0 HA THR A 8 -9.856 -13.297 -1.095 1.00 0.00 H new ATOM 0 HB THR A 8 -11.259 -14.280 0.665 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.958 -12.667 0.581 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.855 -12.985 2.678 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.115 -13.358 2.627 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.688 -11.726 2.207 1.00 0.00 H new ATOM 80 N GLY A 9 -8.897 -10.956 1.028 1.00 0.00 N ATOM 81 CA GLY A 9 -8.585 -9.543 1.129 1.00 0.00 C ATOM 82 C GLY A 9 -9.286 -8.877 2.296 1.00 0.00 C ATOM 83 O GLY A 9 -10.496 -8.655 2.256 1.00 0.00 O ATOM 0 H GLY A 9 -8.653 -11.509 1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.508 -9.419 1.237 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.872 -9.044 0.204 1.00 0.00 H new ATOM 87 N GLU A 10 -8.526 -8.558 3.339 1.00 0.00 N ATOM 88 CA GLU A 10 -9.084 -7.915 4.523 1.00 0.00 C ATOM 89 C GLU A 10 -9.152 -6.402 4.339 1.00 0.00 C ATOM 90 O GLU A 10 -9.994 -5.731 4.936 1.00 0.00 O ATOM 91 CB GLU A 10 -8.245 -8.253 5.757 1.00 0.00 C ATOM 92 CG GLU A 10 -8.162 -9.743 6.047 1.00 0.00 C ATOM 93 CD GLU A 10 -7.195 -10.065 7.169 1.00 0.00 C ATOM 94 OE1 GLU A 10 -5.977 -9.866 6.980 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.658 -10.517 8.238 1.00 0.00 O ATOM 0 H GLU A 10 -7.523 -8.734 3.388 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.097 -8.292 4.667 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.237 -7.861 5.619 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.668 -7.746 6.624 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.153 -10.114 6.308 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.853 -10.269 5.144 1.00 0.00 H new ATOM 102 N ARG A 11 -8.258 -5.871 3.511 1.00 0.00 N ATOM 103 CA ARG A 11 -8.215 -4.438 3.250 1.00 0.00 C ATOM 104 C ARG A 11 -8.207 -4.158 1.750 1.00 0.00 C ATOM 105 O ARG A 11 -7.502 -4.806 0.976 1.00 0.00 O ATOM 106 CB ARG A 11 -6.978 -3.816 3.902 1.00 0.00 C ATOM 107 CG ARG A 11 -7.078 -3.705 5.414 1.00 0.00 C ATOM 108 CD ARG A 11 -5.703 -3.678 6.063 1.00 0.00 C ATOM 109 NE ARG A 11 -5.231 -5.017 6.403 1.00 0.00 N ATOM 110 CZ ARG A 11 -5.686 -5.717 7.436 1.00 0.00 C ATOM 111 NH1 ARG A 11 -6.620 -5.206 8.227 1.00 0.00 N ATOM 112 NH2 ARG A 11 -5.207 -6.930 7.680 1.00 0.00 N ATOM 0 H ARG A 11 -7.554 -6.412 3.010 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.110 -3.989 3.681 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.103 -4.415 3.647 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.817 -2.823 3.483 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.624 -2.799 5.678 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.649 -4.547 5.805 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.992 -3.204 5.386 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.740 -3.067 6.965 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.512 -5.438 5.815 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.990 -4.274 8.043 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.968 -5.745 9.020 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.488 -7.326 7.074 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.557 -7.467 8.474 1.00 0.00 H new ATOM 126 N PRO A 12 -9.010 -3.170 1.328 1.00 0.00 N ATOM 127 CA PRO A 12 -9.113 -2.782 -0.082 1.00 0.00 C ATOM 128 C PRO A 12 -7.846 -2.102 -0.591 1.00 0.00 C ATOM 129 O PRO A 12 -7.391 -2.369 -1.703 1.00 0.00 O ATOM 130 CB PRO A 12 -10.288 -1.801 -0.095 1.00 0.00 C ATOM 131 CG PRO A 12 -10.333 -1.245 1.287 1.00 0.00 C ATOM 132 CD PRO A 12 -9.878 -2.355 2.194 1.00 0.00 C ATOM 0 HA PRO A 12 -9.253 -3.645 -0.733 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.138 -1.014 -0.834 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.221 -2.304 -0.350 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.683 -0.375 1.379 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.341 -0.919 1.544 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.336 -1.971 3.058 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.720 -2.932 2.576 1.00 0.00 H new ATOM 140 N TYR A 13 -7.281 -1.224 0.230 1.00 0.00 N ATOM 141 CA TYR A 13 -6.068 -0.505 -0.138 1.00 0.00 C ATOM 142 C TYR A 13 -4.827 -1.339 0.165 1.00 0.00 C ATOM 143 O TYR A 13 -4.780 -2.063 1.160 1.00 0.00 O ATOM 144 CB TYR A 13 -5.994 0.829 0.608 1.00 0.00 C ATOM 145 CG TYR A 13 -7.280 1.621 0.560 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.526 2.522 -0.469 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.250 1.470 1.544 1.00 0.00 C ATOM 148 CE1 TYR A 13 -8.700 3.250 -0.517 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.427 2.192 1.503 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.647 3.080 0.471 1.00 0.00 C ATOM 151 OH TYR A 13 -10.818 3.802 0.428 1.00 0.00 O ATOM 0 H TYR A 13 -7.644 -0.993 1.155 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.102 -0.313 -1.210 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.732 0.640 1.649 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.191 1.430 0.182 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.787 2.656 -1.245 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.081 0.776 2.354 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.875 3.947 -1.323 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.171 2.062 2.275 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.378 3.564 1.197 1.00 0.00 H new ATOM 161 N ILE A 14 -3.824 -1.232 -0.700 1.00 0.00 N ATOM 162 CA ILE A 14 -2.582 -1.974 -0.525 1.00 0.00 C ATOM 163 C ILE A 14 -1.399 -1.213 -1.114 1.00 0.00 C ATOM 164 O ILE A 14 -1.326 -0.997 -2.324 1.00 0.00 O ATOM 165 CB ILE A 14 -2.661 -3.365 -1.181 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.700 -4.232 -0.467 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.297 -4.039 -1.160 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.113 -4.013 -0.963 1.00 0.00 C ATOM 0 H ILE A 14 -3.847 -0.638 -1.529 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.435 -2.095 0.548 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.969 -3.243 -2.220 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.437 -5.282 -0.597 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.662 -4.024 0.602 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.369 -5.021 -1.627 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.581 -3.428 -1.709 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.963 -4.151 -0.129 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.796 -4.660 -0.413 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.396 -2.972 -0.808 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.166 -4.249 -2.026 1.00 0.00 H new ATOM 180 N CYS A 15 -0.473 -0.810 -0.251 1.00 0.00 N ATOM 181 CA CYS A 15 0.708 -0.074 -0.684 1.00 0.00 C ATOM 182 C CYS A 15 1.423 -0.809 -1.814 1.00 0.00 C ATOM 183 O CYS A 15 2.000 -1.877 -1.608 1.00 0.00 O ATOM 184 CB CYS A 15 1.666 0.132 0.491 1.00 0.00 C ATOM 185 SG CYS A 15 2.939 1.402 0.200 1.00 0.00 S ATOM 0 H CYS A 15 -0.518 -0.981 0.754 1.00 0.00 H new ATOM 0 HA CYS A 15 0.383 0.898 -1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.088 0.408 1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.157 -0.815 0.715 1.00 0.00 H new ATOM 190 N THR A 16 1.381 -0.230 -3.010 1.00 0.00 N ATOM 191 CA THR A 16 2.023 -0.829 -4.173 1.00 0.00 C ATOM 192 C THR A 16 3.492 -0.430 -4.256 1.00 0.00 C ATOM 193 O THR A 16 4.032 -0.235 -5.345 1.00 0.00 O ATOM 194 CB THR A 16 1.317 -0.418 -5.478 1.00 0.00 C ATOM 195 OG1 THR A 16 1.917 -1.088 -6.592 1.00 0.00 O ATOM 196 CG2 THR A 16 1.393 1.087 -5.684 1.00 0.00 C ATOM 0 H THR A 16 0.908 0.654 -3.198 1.00 0.00 H new ATOM 0 HA THR A 16 1.949 -1.910 -4.053 1.00 0.00 H new ATOM 0 HB THR A 16 0.268 -0.706 -5.404 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.882 -0.919 -6.594 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.887 1.353 -6.612 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.909 1.593 -4.849 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.437 1.394 -5.739 1.00 0.00 H new ATOM 204 N VAL A 17 4.135 -0.313 -3.099 1.00 0.00 N ATOM 205 CA VAL A 17 5.543 0.061 -3.041 1.00 0.00 C ATOM 206 C VAL A 17 6.347 -0.951 -2.232 1.00 0.00 C ATOM 207 O VAL A 17 7.424 -1.380 -2.648 1.00 0.00 O ATOM 208 CB VAL A 17 5.728 1.460 -2.423 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.206 1.795 -2.294 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.005 2.509 -3.254 1.00 0.00 C ATOM 0 H VAL A 17 3.703 -0.472 -2.189 1.00 0.00 H new ATOM 0 HA VAL A 17 5.909 0.075 -4.067 1.00 0.00 H new ATOM 0 HB VAL A 17 5.292 1.458 -1.424 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.317 2.787 -1.856 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.691 1.059 -1.654 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.670 1.780 -3.280 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.146 3.491 -2.803 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.409 2.513 -4.266 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.941 2.275 -3.289 1.00 0.00 H new ATOM 220 N CYS A 18 5.818 -1.328 -1.073 1.00 0.00 N ATOM 221 CA CYS A 18 6.485 -2.289 -0.204 1.00 0.00 C ATOM 222 C CYS A 18 5.682 -3.583 -0.105 1.00 0.00 C ATOM 223 O CYS A 18 6.246 -4.676 -0.080 1.00 0.00 O ATOM 224 CB CYS A 18 6.686 -1.694 1.191 1.00 0.00 C ATOM 225 SG CYS A 18 5.136 -1.256 2.043 1.00 0.00 S ATOM 0 H CYS A 18 4.928 -0.982 -0.714 1.00 0.00 H new ATOM 0 HA CYS A 18 7.458 -2.518 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.235 -2.409 1.804 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.307 -0.802 1.108 1.00 0.00 H new ATOM 230 N GLY A 19 4.360 -3.450 -0.051 1.00 0.00 N ATOM 231 CA GLY A 19 3.500 -4.615 0.044 1.00 0.00 C ATOM 232 C GLY A 19 2.679 -4.628 1.318 1.00 0.00 C ATOM 233 O GLY A 19 2.446 -5.685 1.905 1.00 0.00 O ATOM 0 H GLY A 19 3.869 -2.556 -0.071 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.831 -4.640 -0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.110 -5.517 -0.001 1.00 0.00 H new ATOM 237 N LYS A 20 2.240 -3.451 1.749 1.00 0.00 N ATOM 238 CA LYS A 20 1.441 -3.329 2.962 1.00 0.00 C ATOM 239 C LYS A 20 -0.030 -3.105 2.625 1.00 0.00 C ATOM 240 O LYS A 20 -0.359 -2.576 1.564 1.00 0.00 O ATOM 241 CB LYS A 20 1.958 -2.176 3.825 1.00 0.00 C ATOM 242 CG LYS A 20 1.371 -2.153 5.226 1.00 0.00 C ATOM 243 CD LYS A 20 2.278 -1.419 6.199 1.00 0.00 C ATOM 244 CE LYS A 20 1.570 -1.135 7.515 1.00 0.00 C ATOM 245 NZ LYS A 20 1.272 -2.385 8.266 1.00 0.00 N ATOM 0 H LYS A 20 2.424 -2.567 1.275 1.00 0.00 H new ATOM 0 HA LYS A 20 1.530 -4.261 3.520 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.043 -2.245 3.896 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.731 -1.232 3.329 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.394 -1.671 5.204 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.215 -3.174 5.573 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.171 -2.015 6.386 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.609 -0.481 5.753 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.192 -0.483 8.128 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.641 -0.599 7.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.790 -2.148 9.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.658 -2.997 7.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.160 -2.884 8.475 1.00 0.00 H new ATOM 259 N ALA A 21 -0.910 -3.511 3.535 1.00 0.00 N ATOM 260 CA ALA A 21 -2.344 -3.351 3.334 1.00 0.00 C ATOM 261 C ALA A 21 -2.935 -2.377 4.348 1.00 0.00 C ATOM 262 O ALA A 21 -2.556 -2.378 5.520 1.00 0.00 O ATOM 263 CB ALA A 21 -3.043 -4.699 3.426 1.00 0.00 C ATOM 0 H ALA A 21 -0.654 -3.953 4.418 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.503 -2.939 2.338 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.114 -4.565 3.274 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.649 -5.366 2.660 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.868 -5.133 4.410 1.00 0.00 H new ATOM 269 N PHE A 22 -3.865 -1.545 3.890 1.00 0.00 N ATOM 270 CA PHE A 22 -4.506 -0.563 4.757 1.00 0.00 C ATOM 271 C PHE A 22 -6.014 -0.537 4.525 1.00 0.00 C ATOM 272 O PHE A 22 -6.481 -0.613 3.388 1.00 0.00 O ATOM 273 CB PHE A 22 -3.917 0.827 4.513 1.00 0.00 C ATOM 274 CG PHE A 22 -2.476 0.948 4.920 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.462 0.638 4.028 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.136 1.371 6.195 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.136 0.747 4.401 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.811 1.482 6.573 1.00 0.00 C ATOM 279 CZ PHE A 22 0.190 1.171 5.675 1.00 0.00 C ATOM 0 H PHE A 22 -4.191 -1.531 2.924 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.319 -0.851 5.791 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.009 1.071 3.455 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.504 1.563 5.062 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.711 0.308 3.030 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.915 1.617 6.901 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.645 0.501 3.697 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.559 1.812 7.570 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.226 1.259 5.968 1.00 0.00 H new ATOM 289 N THR A 23 -6.772 -0.428 5.612 1.00 0.00 N ATOM 290 CA THR A 23 -8.227 -0.393 5.529 1.00 0.00 C ATOM 291 C THR A 23 -8.712 0.921 4.926 1.00 0.00 C ATOM 292 O THR A 23 -9.605 0.934 4.079 1.00 0.00 O ATOM 293 CB THR A 23 -8.874 -0.578 6.915 1.00 0.00 C ATOM 294 OG1 THR A 23 -10.300 -0.610 6.789 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.467 0.545 7.856 1.00 0.00 C ATOM 0 H THR A 23 -6.402 -0.362 6.560 1.00 0.00 H new ATOM 0 HA THR A 23 -8.526 -1.219 4.883 1.00 0.00 H new ATOM 0 HB THR A 23 -8.526 -1.523 7.332 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.704 -0.729 7.674 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.936 0.393 8.828 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.383 0.547 7.972 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.790 1.501 7.443 1.00 0.00 H new ATOM 303 N ASP A 24 -8.118 2.024 5.367 1.00 0.00 N ATOM 304 CA ASP A 24 -8.488 3.343 4.869 1.00 0.00 C ATOM 305 C ASP A 24 -7.456 3.856 3.870 1.00 0.00 C ATOM 306 O ASP A 24 -6.300 3.433 3.884 1.00 0.00 O ATOM 307 CB ASP A 24 -8.626 4.329 6.030 1.00 0.00 C ATOM 308 CG ASP A 24 -9.447 5.549 5.659 1.00 0.00 C ATOM 309 OD1 ASP A 24 -10.327 5.428 4.781 1.00 0.00 O ATOM 310 OD2 ASP A 24 -9.210 6.624 6.248 1.00 0.00 O ATOM 0 H ASP A 24 -7.378 2.031 6.069 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.448 3.256 4.360 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.091 3.825 6.877 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.635 4.646 6.353 1.00 0.00 H new ATOM 315 N ARG A 25 -7.881 4.770 3.004 1.00 0.00 N ATOM 316 CA ARG A 25 -6.995 5.340 1.997 1.00 0.00 C ATOM 317 C ARG A 25 -5.985 6.289 2.635 1.00 0.00 C ATOM 318 O ARG A 25 -4.795 6.247 2.322 1.00 0.00 O ATOM 319 CB ARG A 25 -7.806 6.081 0.933 1.00 0.00 C ATOM 320 CG ARG A 25 -6.959 6.646 -0.196 1.00 0.00 C ATOM 321 CD ARG A 25 -7.720 7.695 -0.992 1.00 0.00 C ATOM 322 NE ARG A 25 -6.928 8.220 -2.102 1.00 0.00 N ATOM 323 CZ ARG A 25 -7.459 8.768 -3.189 1.00 0.00 C ATOM 324 NH1 ARG A 25 -8.776 8.863 -3.311 1.00 0.00 N ATOM 325 NH2 ARG A 25 -6.673 9.223 -4.156 1.00 0.00 N ATOM 0 H ARG A 25 -8.834 5.132 2.980 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.451 4.522 1.524 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.547 5.400 0.514 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.353 6.895 1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.051 7.087 0.215 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.649 5.838 -0.859 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.641 7.259 -1.378 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.007 8.514 -0.332 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.912 8.162 -2.039 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.383 8.515 -2.569 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.182 9.284 -4.147 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.660 9.152 -4.065 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.082 9.644 -4.990 1.00 0.00 H new ATOM 339 N SER A 26 -6.468 7.144 3.530 1.00 0.00 N ATOM 340 CA SER A 26 -5.609 8.107 4.209 1.00 0.00 C ATOM 341 C SER A 26 -4.435 7.405 4.886 1.00 0.00 C ATOM 342 O SER A 26 -3.294 7.857 4.800 1.00 0.00 O ATOM 343 CB SER A 26 -6.411 8.897 5.245 1.00 0.00 C ATOM 344 OG SER A 26 -7.564 9.478 4.661 1.00 0.00 O ATOM 0 H SER A 26 -7.450 7.190 3.802 1.00 0.00 H new ATOM 0 HA SER A 26 -5.216 8.796 3.461 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.706 8.238 6.061 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.785 9.678 5.676 1.00 0.00 H new ATOM 0 HG SER A 26 -8.061 9.976 5.343 1.00 0.00 H new ATOM 350 N ASN A 27 -4.726 6.296 5.559 1.00 0.00 N ATOM 351 CA ASN A 27 -3.695 5.531 6.252 1.00 0.00 C ATOM 352 C ASN A 27 -2.655 5.005 5.268 1.00 0.00 C ATOM 353 O ASN A 27 -1.499 4.782 5.630 1.00 0.00 O ATOM 354 CB ASN A 27 -4.325 4.365 7.017 1.00 0.00 C ATOM 355 CG ASN A 27 -5.010 4.814 8.293 1.00 0.00 C ATOM 356 OD1 ASN A 27 -5.192 6.010 8.526 1.00 0.00 O ATOM 357 ND2 ASN A 27 -5.393 3.855 9.128 1.00 0.00 N ATOM 0 H ASN A 27 -5.666 5.907 5.639 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.197 6.195 6.959 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.050 3.863 6.376 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.554 3.634 7.260 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.858 4.096 10.003 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.222 2.877 8.894 1.00 0.00 H new ATOM 364 N LEU A 28 -3.072 4.809 4.022 1.00 0.00 N ATOM 365 CA LEU A 28 -2.176 4.310 2.984 1.00 0.00 C ATOM 366 C LEU A 28 -1.340 5.442 2.396 1.00 0.00 C ATOM 367 O LEU A 28 -0.176 5.249 2.045 1.00 0.00 O ATOM 368 CB LEU A 28 -2.979 3.624 1.877 1.00 0.00 C ATOM 369 CG LEU A 28 -2.176 3.134 0.672 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.216 2.028 1.084 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.108 2.650 -0.429 1.00 0.00 C ATOM 0 H LEU A 28 -4.025 4.988 3.706 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.502 3.584 3.438 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.503 2.772 2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.740 4.320 1.523 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.592 3.969 0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.653 1.692 0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.526 2.407 1.838 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.780 1.192 1.496 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.519 2.305 -1.279 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.719 1.829 -0.054 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.755 3.469 -0.744 1.00 0.00 H new ATOM 383 N ILE A 29 -1.942 6.623 2.292 1.00 0.00 N ATOM 384 CA ILE A 29 -1.251 7.786 1.750 1.00 0.00 C ATOM 385 C ILE A 29 -0.219 8.322 2.736 1.00 0.00 C ATOM 386 O ILE A 29 0.834 8.823 2.340 1.00 0.00 O ATOM 387 CB ILE A 29 -2.240 8.912 1.395 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.317 8.393 0.441 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.501 10.091 0.778 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.470 9.355 0.250 1.00 0.00 C ATOM 0 H ILE A 29 -2.906 6.799 2.576 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.745 7.458 0.842 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.725 9.251 2.310 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.863 8.186 -0.528 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.703 7.447 0.821 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.213 10.879 0.532 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.768 10.473 1.489 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.992 9.767 -0.129 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.195 8.921 -0.438 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.949 9.544 1.211 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.097 10.294 -0.160 1.00 0.00 H new ATOM 402 N LYS A 30 -0.527 8.213 4.024 1.00 0.00 N ATOM 403 CA LYS A 30 0.374 8.684 5.069 1.00 0.00 C ATOM 404 C LYS A 30 1.543 7.722 5.254 1.00 0.00 C ATOM 405 O LYS A 30 2.633 8.124 5.660 1.00 0.00 O ATOM 406 CB LYS A 30 -0.383 8.844 6.390 1.00 0.00 C ATOM 407 CG LYS A 30 -0.424 7.575 7.224 1.00 0.00 C ATOM 408 CD LYS A 30 -1.426 7.688 8.361 1.00 0.00 C ATOM 409 CE LYS A 30 -0.857 8.477 9.530 1.00 0.00 C ATOM 410 NZ LYS A 30 -1.925 9.160 10.311 1.00 0.00 N ATOM 0 H LYS A 30 -1.394 7.802 4.369 1.00 0.00 H new ATOM 0 HA LYS A 30 0.769 9.653 4.764 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.084 9.637 6.973 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.404 9.163 6.178 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.687 6.729 6.589 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.567 7.373 7.630 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.333 8.173 8.001 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.710 6.691 8.698 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.301 7.806 10.185 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.149 9.218 9.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.496 9.687 11.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.439 9.819 9.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.587 8.451 10.688 1.00 0.00 H new ATOM 424 N HIS A 31 1.309 6.448 4.952 1.00 0.00 N ATOM 425 CA HIS A 31 2.343 5.429 5.082 1.00 0.00 C ATOM 426 C HIS A 31 3.356 5.533 3.946 1.00 0.00 C ATOM 427 O HIS A 31 4.564 5.486 4.174 1.00 0.00 O ATOM 428 CB HIS A 31 1.716 4.034 5.095 1.00 0.00 C ATOM 429 CG HIS A 31 2.644 2.956 4.627 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.539 2.318 5.461 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.812 2.402 3.403 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.218 1.420 4.770 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.795 1.451 3.518 1.00 0.00 N ATOM 0 H HIS A 31 0.412 6.098 4.616 1.00 0.00 H new ATOM 0 HA HIS A 31 2.863 5.594 6.025 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.385 3.803 6.107 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.828 4.038 4.463 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.658 2.510 6.456 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.273 2.660 2.504 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.988 0.771 5.161 1.00 0.00 H new ATOM 441 N GLN A 32 2.854 5.675 2.724 1.00 0.00 N ATOM 442 CA GLN A 32 3.716 5.785 1.552 1.00 0.00 C ATOM 443 C GLN A 32 4.793 6.842 1.767 1.00 0.00 C ATOM 444 O GLN A 32 5.859 6.791 1.153 1.00 0.00 O ATOM 445 CB GLN A 32 2.887 6.128 0.313 1.00 0.00 C ATOM 446 CG GLN A 32 2.194 4.925 -0.307 1.00 0.00 C ATOM 447 CD GLN A 32 1.896 5.119 -1.781 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.552 6.217 -2.217 1.00 0.00 O ATOM 449 NE2 GLN A 32 2.028 4.050 -2.557 1.00 0.00 N ATOM 0 H GLN A 32 1.856 5.717 2.519 1.00 0.00 H new ATOM 0 HA GLN A 32 4.203 4.822 1.398 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.136 6.871 0.583 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.536 6.587 -0.433 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.822 4.043 -0.180 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.263 4.732 0.226 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.316 3.159 -2.153 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.842 4.120 -3.557 1.00 0.00 H new ATOM 458 N LYS A 33 4.508 7.802 2.641 1.00 0.00 N ATOM 459 CA LYS A 33 5.452 8.872 2.937 1.00 0.00 C ATOM 460 C LYS A 33 6.849 8.312 3.189 1.00 0.00 C ATOM 461 O LYS A 33 7.851 8.956 2.879 1.00 0.00 O ATOM 462 CB LYS A 33 4.984 9.670 4.156 1.00 0.00 C ATOM 463 CG LYS A 33 3.728 10.487 3.903 1.00 0.00 C ATOM 464 CD LYS A 33 4.029 11.732 3.086 1.00 0.00 C ATOM 465 CE LYS A 33 2.821 12.653 3.010 1.00 0.00 C ATOM 466 NZ LYS A 33 2.440 13.181 4.349 1.00 0.00 N ATOM 0 H LYS A 33 3.630 7.860 3.157 1.00 0.00 H new ATOM 0 HA LYS A 33 5.496 9.533 2.072 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.800 8.982 4.981 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.785 10.339 4.471 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.994 9.875 3.379 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.282 10.774 4.855 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.868 12.267 3.531 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.332 11.444 2.079 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.040 13.485 2.341 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.978 12.112 2.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.846 14.027 4.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.909 12.455 4.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.298 13.431 4.881 1.00 0.00 H new ATOM 480 N ILE A 34 6.906 7.109 3.751 1.00 0.00 N ATOM 481 CA ILE A 34 8.179 6.463 4.042 1.00 0.00 C ATOM 482 C ILE A 34 8.959 6.184 2.762 1.00 0.00 C ATOM 483 O ILE A 34 10.189 6.249 2.744 1.00 0.00 O ATOM 484 CB ILE A 34 7.978 5.140 4.805 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.356 4.086 3.886 1.00 0.00 C ATOM 486 CG2 ILE A 34 7.105 5.363 6.031 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.016 2.793 4.594 1.00 0.00 C ATOM 0 H ILE A 34 6.086 6.563 4.014 1.00 0.00 H new ATOM 0 HA ILE A 34 8.746 7.152 4.668 1.00 0.00 H new ATOM 0 HB ILE A 34 8.951 4.777 5.137 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.450 4.495 3.438 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.047 3.873 3.070 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.972 4.419 6.560 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.584 6.085 6.692 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.132 5.745 5.721 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.579 2.092 3.882 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.922 2.361 5.018 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.301 2.992 5.392 1.00 0.00 H new ATOM 499 N HIS A 35 8.236 5.876 1.690 1.00 0.00 N ATOM 500 CA HIS A 35 8.860 5.590 0.403 1.00 0.00 C ATOM 501 C HIS A 35 9.066 6.873 -0.398 1.00 0.00 C ATOM 502 O HIS A 35 9.966 6.958 -1.234 1.00 0.00 O ATOM 503 CB HIS A 35 8.004 4.608 -0.397 1.00 0.00 C ATOM 504 CG HIS A 35 7.521 3.441 0.409 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.373 2.537 1.009 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.267 3.034 0.714 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.663 1.623 1.647 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.382 1.902 1.484 1.00 0.00 N ATOM 0 H HIS A 35 7.218 5.818 1.687 1.00 0.00 H new ATOM 0 HA HIS A 35 9.834 5.140 0.592 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.144 5.138 -0.806 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.583 4.240 -1.244 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.392 2.569 0.967 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.347 3.510 0.409 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.062 0.790 2.206 1.00 0.00 H new ATOM 516 N THR A 36 8.224 7.868 -0.138 1.00 0.00 N ATOM 517 CA THR A 36 8.312 9.145 -0.836 1.00 0.00 C ATOM 518 C THR A 36 9.650 9.826 -0.570 1.00 0.00 C ATOM 519 O THR A 36 9.899 10.319 0.528 1.00 0.00 O ATOM 520 CB THR A 36 7.174 10.094 -0.415 1.00 0.00 C ATOM 521 OG1 THR A 36 7.285 10.406 0.978 1.00 0.00 O ATOM 522 CG2 THR A 36 5.816 9.467 -0.693 1.00 0.00 C ATOM 0 H THR A 36 7.473 7.814 0.551 1.00 0.00 H new ATOM 0 HA THR A 36 8.222 8.930 -1.901 1.00 0.00 H new ATOM 0 HB THR A 36 7.260 11.010 -0.999 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.032 9.905 1.367 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.028 10.155 -0.388 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.723 9.259 -1.759 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.723 8.537 -0.132 1.00 0.00 H new ATOM 530 N GLY A 37 10.508 9.849 -1.586 1.00 0.00 N ATOM 531 CA GLY A 37 11.811 10.472 -1.441 1.00 0.00 C ATOM 532 C GLY A 37 12.894 9.736 -2.204 1.00 0.00 C ATOM 533 O GLY A 37 12.604 8.982 -3.132 1.00 0.00 O ATOM 0 H GLY A 37 10.324 9.448 -2.506 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.759 11.502 -1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.077 10.509 -0.385 1.00 0.00 H new ATOM 537 N GLU A 38 14.145 9.956 -1.813 1.00 0.00 N ATOM 538 CA GLU A 38 15.275 9.308 -2.469 1.00 0.00 C ATOM 539 C GLU A 38 16.238 8.721 -1.441 1.00 0.00 C ATOM 540 O GLU A 38 16.773 9.436 -0.595 1.00 0.00 O ATOM 541 CB GLU A 38 16.014 10.306 -3.364 1.00 0.00 C ATOM 542 CG GLU A 38 15.411 10.440 -4.753 1.00 0.00 C ATOM 543 CD GLU A 38 16.155 11.439 -5.617 1.00 0.00 C ATOM 544 OE1 GLU A 38 15.847 12.646 -5.526 1.00 0.00 O ATOM 545 OE2 GLU A 38 17.044 11.015 -6.385 1.00 0.00 O ATOM 0 H GLU A 38 14.402 10.577 -1.046 1.00 0.00 H new ATOM 0 HA GLU A 38 14.888 8.496 -3.084 1.00 0.00 H new ATOM 0 HB2 GLU A 38 16.014 11.283 -2.881 1.00 0.00 H new ATOM 0 HB3 GLU A 38 17.055 9.996 -3.457 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.416 9.466 -5.243 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.369 10.747 -4.665 1.00 0.00 H new ATOM 552 N LYS A 39 16.452 7.412 -1.521 1.00 0.00 N ATOM 553 CA LYS A 39 17.350 6.726 -0.599 1.00 0.00 C ATOM 554 C LYS A 39 18.717 6.501 -1.238 1.00 0.00 C ATOM 555 O LYS A 39 18.835 6.240 -2.435 1.00 0.00 O ATOM 556 CB LYS A 39 16.748 5.385 -0.172 1.00 0.00 C ATOM 557 CG LYS A 39 15.591 5.521 0.802 1.00 0.00 C ATOM 558 CD LYS A 39 16.080 5.781 2.217 1.00 0.00 C ATOM 559 CE LYS A 39 15.061 5.329 3.251 1.00 0.00 C ATOM 560 NZ LYS A 39 15.685 5.109 4.586 1.00 0.00 N ATOM 0 H LYS A 39 16.016 6.805 -2.215 1.00 0.00 H new ATOM 0 HA LYS A 39 17.479 7.356 0.281 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.405 4.851 -1.058 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.527 4.775 0.285 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.942 6.337 0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.991 4.611 0.785 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.022 5.257 2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.281 6.845 2.344 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.274 6.078 3.337 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.587 4.407 2.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.958 4.802 5.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.419 4.376 4.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.115 5.996 4.919 1.00 0.00 H new ATOM 574 N PRO A 40 19.776 6.603 -0.421 1.00 0.00 N ATOM 575 CA PRO A 40 21.154 6.412 -0.884 1.00 0.00 C ATOM 576 C PRO A 40 21.448 4.960 -1.245 1.00 0.00 C ATOM 577 O PRO A 40 21.754 4.144 -0.376 1.00 0.00 O ATOM 578 CB PRO A 40 21.996 6.845 0.319 1.00 0.00 C ATOM 579 CG PRO A 40 21.108 6.635 1.497 1.00 0.00 C ATOM 580 CD PRO A 40 19.710 6.911 1.018 1.00 0.00 C ATOM 0 HA PRO A 40 21.361 6.978 -1.792 1.00 0.00 H new ATOM 0 HB2 PRO A 40 22.907 6.252 0.399 1.00 0.00 H new ATOM 0 HB3 PRO A 40 22.301 7.888 0.234 1.00 0.00 H new ATOM 0 HG2 PRO A 40 21.197 5.617 1.876 1.00 0.00 H new ATOM 0 HG3 PRO A 40 21.379 7.303 2.314 1.00 0.00 H new ATOM 0 HD2 PRO A 40 18.979 6.285 1.530 1.00 0.00 H new ATOM 0 HD3 PRO A 40 19.422 7.947 1.194 1.00 0.00 H new ATOM 588 N SER A 41 21.355 4.645 -2.533 1.00 0.00 N ATOM 589 CA SER A 41 21.608 3.290 -3.009 1.00 0.00 C ATOM 590 C SER A 41 21.602 3.240 -4.534 1.00 0.00 C ATOM 591 O SER A 41 20.681 3.737 -5.179 1.00 0.00 O ATOM 592 CB SER A 41 20.558 2.327 -2.452 1.00 0.00 C ATOM 593 OG SER A 41 20.854 0.988 -2.810 1.00 0.00 O ATOM 0 H SER A 41 21.106 5.310 -3.266 1.00 0.00 H new ATOM 0 HA SER A 41 22.593 2.986 -2.657 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.518 2.416 -1.366 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.573 2.599 -2.831 1.00 0.00 H new ATOM 0 HG SER A 41 20.169 0.392 -2.441 1.00 0.00 H new ATOM 599 N GLY A 42 22.640 2.635 -5.104 1.00 0.00 N ATOM 600 CA GLY A 42 22.737 2.531 -6.548 1.00 0.00 C ATOM 601 C GLY A 42 23.952 1.741 -6.992 1.00 0.00 C ATOM 602 O GLY A 42 23.926 0.512 -7.068 1.00 0.00 O ATOM 0 H GLY A 42 23.415 2.215 -4.591 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.836 2.055 -6.936 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.780 3.531 -6.979 1.00 0.00 H new ATOM 606 N PRO A 43 25.047 2.453 -7.297 1.00 0.00 N ATOM 607 CA PRO A 43 26.297 1.831 -7.742 1.00 0.00 C ATOM 608 C PRO A 43 26.991 1.059 -6.625 1.00 0.00 C ATOM 609 O PRO A 43 26.715 1.274 -5.445 1.00 0.00 O ATOM 610 CB PRO A 43 27.151 3.025 -8.178 1.00 0.00 C ATOM 611 CG PRO A 43 26.621 4.176 -7.394 1.00 0.00 C ATOM 612 CD PRO A 43 25.148 3.921 -7.229 1.00 0.00 C ATOM 0 HA PRO A 43 26.129 1.098 -8.531 1.00 0.00 H new ATOM 0 HB2 PRO A 43 28.207 2.855 -7.967 1.00 0.00 H new ATOM 0 HB3 PRO A 43 27.065 3.203 -9.250 1.00 0.00 H new ATOM 0 HG2 PRO A 43 27.115 4.249 -6.425 1.00 0.00 H new ATOM 0 HG3 PRO A 43 26.798 5.117 -7.914 1.00 0.00 H new ATOM 0 HD2 PRO A 43 24.777 4.306 -6.279 1.00 0.00 H new ATOM 0 HD3 PRO A 43 24.566 4.401 -8.016 1.00 0.00 H new ATOM 620 N SER A 44 27.893 0.160 -7.005 1.00 0.00 N ATOM 621 CA SER A 44 28.624 -0.647 -6.035 1.00 0.00 C ATOM 622 C SER A 44 29.588 0.216 -5.228 1.00 0.00 C ATOM 623 O SER A 44 30.789 0.244 -5.498 1.00 0.00 O ATOM 624 CB SER A 44 29.392 -1.764 -6.744 1.00 0.00 C ATOM 625 OG SER A 44 29.618 -2.860 -5.875 1.00 0.00 O ATOM 0 H SER A 44 28.135 -0.028 -7.978 1.00 0.00 H new ATOM 0 HA SER A 44 27.901 -1.091 -5.351 1.00 0.00 H new ATOM 0 HB2 SER A 44 28.831 -2.098 -7.617 1.00 0.00 H new ATOM 0 HB3 SER A 44 30.346 -1.380 -7.106 1.00 0.00 H new ATOM 0 HG SER A 44 30.109 -3.561 -6.353 1.00 0.00 H new ATOM 631 N SER A 45 29.054 0.919 -4.234 1.00 0.00 N ATOM 632 CA SER A 45 29.865 1.787 -3.389 1.00 0.00 C ATOM 633 C SER A 45 29.265 1.900 -1.991 1.00 0.00 C ATOM 634 O SER A 45 28.177 2.447 -1.813 1.00 0.00 O ATOM 635 CB SER A 45 29.988 3.176 -4.017 1.00 0.00 C ATOM 636 OG SER A 45 30.912 3.979 -3.303 1.00 0.00 O ATOM 0 H SER A 45 28.063 0.904 -3.994 1.00 0.00 H new ATOM 0 HA SER A 45 30.858 1.345 -3.305 1.00 0.00 H new ATOM 0 HB2 SER A 45 30.309 3.082 -5.054 1.00 0.00 H new ATOM 0 HB3 SER A 45 29.012 3.661 -4.028 1.00 0.00 H new ATOM 0 HG SER A 45 30.974 4.861 -3.726 1.00 0.00 H new ATOM 642 N GLY A 46 29.982 1.376 -1.001 1.00 0.00 N ATOM 643 CA GLY A 46 29.505 1.428 0.368 1.00 0.00 C ATOM 644 C GLY A 46 28.426 0.399 0.646 1.00 0.00 C ATOM 645 O GLY A 46 28.755 -0.753 0.924 1.00 0.00 O ATOM 0 H GLY A 46 30.884 0.917 -1.123 1.00 0.00 H new ATOM 0 HA2 GLY A 46 30.342 1.265 1.047 1.00 0.00 H new ATOM 0 HA3 GLY A 46 29.115 2.424 0.576 1.00 0.00 H new TER 649 GLY A 46 HETATM 650 ZN ZN A 201 4.657 1.022 1.714 1.00 0.00 ZN