USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 306 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 Set 1.1: A 12 SER OG : rot 180:sc= -0.255 USER MOD Set 1.2: A 13 HIS :FLIP no HD1:sc= -3.21! F(o=-4.1,f=-3.5!) 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= -0.0666 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -57:sc= 0.783 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 153:sc= -1.04 (180deg=-2.22!) USER MOD Single : A 14 GLN :FLIP amide:sc= 0 F(o=-0.62,f=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00376 USER MOD Single : A 27 HIS : no HD1:sc= -2.32 X(o=-2.3,f=-2.5!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.599 X(o=-0.6,f=-0.55) USER MOD Single : A 32 GLN : amide:sc= -0.0873 K(o=-0.087,f=-1.9!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -141:sc= 0.344 (180deg=-0.0493) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 25:sc= 0.00722 USER MOD Single : A 45 SER OG : rot 66:sc= 0.646 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.143 -18.554 18.630 1.00 0.00 N ATOM 2 CA GLY A 1 9.079 -17.567 18.667 1.00 0.00 C ATOM 3 C GLY A 1 8.502 -17.286 17.294 1.00 0.00 C ATOM 4 O GLY A 1 9.193 -16.769 16.416 1.00 0.00 O ATOM 0 H1 GLY A 1 10.504 -18.711 19.592 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.774 -19.448 18.248 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.914 -18.211 18.023 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.285 -17.917 19.327 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.462 -16.640 19.094 1.00 0.00 H new ATOM 8 N SER A 2 7.232 -17.629 17.106 1.00 0.00 N ATOM 9 CA SER A 2 6.563 -17.416 15.828 1.00 0.00 C ATOM 10 C SER A 2 5.067 -17.196 16.027 1.00 0.00 C ATOM 11 O SER A 2 4.482 -17.676 16.998 1.00 0.00 O ATOM 12 CB SER A 2 6.796 -18.610 14.901 1.00 0.00 C ATOM 13 OG SER A 2 6.160 -19.774 15.400 1.00 0.00 O ATOM 0 H SER A 2 6.645 -18.056 17.823 1.00 0.00 H new ATOM 0 HA SER A 2 6.986 -16.522 15.370 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.415 -18.382 13.906 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.866 -18.792 14.799 1.00 0.00 H new ATOM 0 HG SER A 2 6.322 -20.523 14.789 1.00 0.00 H new ATOM 19 N SER A 3 4.453 -16.467 15.101 1.00 0.00 N ATOM 20 CA SER A 3 3.025 -16.179 15.176 1.00 0.00 C ATOM 21 C SER A 3 2.267 -16.900 14.065 1.00 0.00 C ATOM 22 O SER A 3 2.869 -17.460 13.150 1.00 0.00 O ATOM 23 CB SER A 3 2.781 -14.672 15.080 1.00 0.00 C ATOM 24 OG SER A 3 1.441 -14.351 15.407 1.00 0.00 O ATOM 0 H SER A 3 4.922 -16.065 14.289 1.00 0.00 H new ATOM 0 HA SER A 3 2.657 -16.539 16.137 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.459 -14.147 15.753 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.005 -14.328 14.070 1.00 0.00 H new ATOM 0 HG SER A 3 1.311 -13.382 15.340 1.00 0.00 H new ATOM 30 N GLY A 4 0.941 -16.882 14.155 1.00 0.00 N ATOM 31 CA GLY A 4 0.121 -17.537 13.152 1.00 0.00 C ATOM 32 C GLY A 4 -1.253 -16.908 13.026 1.00 0.00 C ATOM 33 O GLY A 4 -2.002 -16.836 14.000 1.00 0.00 O ATOM 0 H GLY A 4 0.420 -16.426 14.904 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.627 -17.493 12.188 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.013 -18.591 13.407 1.00 0.00 H new ATOM 37 N SER A 5 -1.584 -16.450 11.823 1.00 0.00 N ATOM 38 CA SER A 5 -2.875 -15.819 11.574 1.00 0.00 C ATOM 39 C SER A 5 -3.238 -15.892 10.094 1.00 0.00 C ATOM 40 O SER A 5 -2.417 -15.596 9.226 1.00 0.00 O ATOM 41 CB SER A 5 -2.850 -14.360 12.034 1.00 0.00 C ATOM 42 OG SER A 5 -4.124 -13.757 11.884 1.00 0.00 O ATOM 0 H SER A 5 -0.976 -16.504 11.006 1.00 0.00 H new ATOM 0 HA SER A 5 -3.632 -16.359 12.143 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.541 -14.310 13.078 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.111 -13.805 11.456 1.00 0.00 H new ATOM 0 HG SER A 5 -4.083 -12.826 12.186 1.00 0.00 H new ATOM 48 N SER A 6 -4.476 -16.287 9.813 1.00 0.00 N ATOM 49 CA SER A 6 -4.949 -16.403 8.439 1.00 0.00 C ATOM 50 C SER A 6 -6.116 -15.454 8.184 1.00 0.00 C ATOM 51 O SER A 6 -6.892 -15.149 9.089 1.00 0.00 O ATOM 52 CB SER A 6 -5.374 -17.842 8.143 1.00 0.00 C ATOM 53 OG SER A 6 -6.508 -18.208 8.910 1.00 0.00 O ATOM 0 H SER A 6 -5.170 -16.532 10.520 1.00 0.00 H new ATOM 0 HA SER A 6 -4.129 -16.130 7.775 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.600 -17.947 7.082 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.549 -18.520 8.362 1.00 0.00 H new ATOM 0 HG SER A 6 -6.760 -19.132 8.701 1.00 0.00 H new ATOM 59 N GLY A 7 -6.233 -14.989 6.944 1.00 0.00 N ATOM 60 CA GLY A 7 -7.307 -14.080 6.591 1.00 0.00 C ATOM 61 C GLY A 7 -7.373 -13.810 5.101 1.00 0.00 C ATOM 62 O GLY A 7 -6.379 -13.418 4.490 1.00 0.00 O ATOM 0 H GLY A 7 -5.603 -15.226 6.178 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.257 -14.499 6.923 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.171 -13.138 7.122 1.00 0.00 H new ATOM 66 N SER A 8 -8.546 -14.022 4.513 1.00 0.00 N ATOM 67 CA SER A 8 -8.736 -13.805 3.084 1.00 0.00 C ATOM 68 C SER A 8 -9.615 -12.584 2.832 1.00 0.00 C ATOM 69 O SER A 8 -10.491 -12.603 1.968 1.00 0.00 O ATOM 70 CB SER A 8 -9.363 -15.041 2.437 1.00 0.00 C ATOM 71 OG SER A 8 -9.495 -14.873 1.036 1.00 0.00 O ATOM 0 H SER A 8 -9.380 -14.344 5.005 1.00 0.00 H new ATOM 0 HA SER A 8 -7.758 -13.626 2.636 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.747 -15.916 2.645 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.342 -15.229 2.878 1.00 0.00 H new ATOM 0 HG SER A 8 -10.027 -14.071 0.851 1.00 0.00 H new ATOM 77 N SER A 9 -9.374 -11.522 3.594 1.00 0.00 N ATOM 78 CA SER A 9 -10.146 -10.292 3.458 1.00 0.00 C ATOM 79 C SER A 9 -9.704 -9.507 2.226 1.00 0.00 C ATOM 80 O SER A 9 -8.519 -9.227 2.045 1.00 0.00 O ATOM 81 CB SER A 9 -9.992 -9.426 4.710 1.00 0.00 C ATOM 82 OG SER A 9 -10.663 -8.187 4.559 1.00 0.00 O ATOM 0 H SER A 9 -8.650 -11.488 4.312 1.00 0.00 H new ATOM 0 HA SER A 9 -11.195 -10.562 3.339 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.392 -9.957 5.574 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.934 -9.249 4.906 1.00 0.00 H new ATOM 0 HG SER A 9 -10.551 -7.653 5.373 1.00 0.00 H new ATOM 88 N THR A 10 -10.667 -9.155 1.380 1.00 0.00 N ATOM 89 CA THR A 10 -10.379 -8.404 0.164 1.00 0.00 C ATOM 90 C THR A 10 -10.402 -6.903 0.427 1.00 0.00 C ATOM 91 O THR A 10 -11.192 -6.415 1.235 1.00 0.00 O ATOM 92 CB THR A 10 -11.389 -8.733 -0.952 1.00 0.00 C ATOM 93 OG1 THR A 10 -11.383 -10.140 -1.219 1.00 0.00 O ATOM 94 CG2 THR A 10 -11.057 -7.969 -2.224 1.00 0.00 C ATOM 0 H THR A 10 -11.653 -9.378 1.514 1.00 0.00 H new ATOM 0 HA THR A 10 -9.381 -8.699 -0.160 1.00 0.00 H new ATOM 0 HB THR A 10 -12.381 -8.432 -0.615 1.00 0.00 H new ATOM 0 HG1 THR A 10 -12.029 -10.341 -1.928 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.784 -8.217 -2.998 1.00 0.00 H new ATOM 0 HG22 THR A 10 -11.091 -6.898 -2.025 1.00 0.00 H new ATOM 0 HG23 THR A 10 -10.058 -8.243 -2.563 1.00 0.00 H new ATOM 102 N LYS A 11 -9.529 -6.174 -0.260 1.00 0.00 N ATOM 103 CA LYS A 11 -9.449 -4.726 -0.103 1.00 0.00 C ATOM 104 C LYS A 11 -9.779 -4.017 -1.413 1.00 0.00 C ATOM 105 O LYS A 11 -10.046 -4.661 -2.427 1.00 0.00 O ATOM 106 CB LYS A 11 -8.052 -4.320 0.371 1.00 0.00 C ATOM 107 CG LYS A 11 -6.996 -4.390 -0.718 1.00 0.00 C ATOM 108 CD LYS A 11 -6.317 -5.750 -0.752 1.00 0.00 C ATOM 109 CE LYS A 11 -5.239 -5.861 0.315 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.780 -6.389 1.598 1.00 0.00 N ATOM 0 H LYS A 11 -8.866 -6.562 -0.931 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.182 -4.426 0.646 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.091 -3.303 0.762 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.755 -4.968 1.196 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.456 -4.188 -1.685 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.249 -3.614 -0.552 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.060 -6.533 -0.603 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.876 -5.913 -1.735 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.443 -6.515 -0.040 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.794 -4.881 0.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.022 -6.872 2.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.149 -5.602 2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.547 -7.063 1.400 1.00 0.00 H new ATOM 124 N SER A 12 -9.756 -2.689 -1.384 1.00 0.00 N ATOM 125 CA SER A 12 -10.055 -1.893 -2.569 1.00 0.00 C ATOM 126 C SER A 12 -9.028 -0.779 -2.748 1.00 0.00 C ATOM 127 O SER A 12 -8.542 -0.539 -3.854 1.00 0.00 O ATOM 128 CB SER A 12 -11.459 -1.296 -2.467 1.00 0.00 C ATOM 129 OG SER A 12 -11.490 -0.218 -1.547 1.00 0.00 O ATOM 0 H SER A 12 -9.533 -2.141 -0.553 1.00 0.00 H new ATOM 0 HA SER A 12 -10.009 -2.549 -3.438 1.00 0.00 H new ATOM 0 HB2 SER A 12 -11.782 -0.950 -3.449 1.00 0.00 H new ATOM 0 HB3 SER A 12 -12.163 -2.066 -2.153 1.00 0.00 H new ATOM 0 HG SER A 12 -12.398 0.147 -1.501 1.00 0.00 H new ATOM 135 N HIS A 13 -8.701 -0.102 -1.652 1.00 0.00 N ATOM 136 CA HIS A 13 -7.732 0.987 -1.687 1.00 0.00 C ATOM 137 C HIS A 13 -6.358 0.506 -1.229 1.00 0.00 C ATOM 138 O HIS A 13 -5.979 0.692 -0.073 1.00 0.00 O ATOM 139 CB HIS A 13 -8.200 2.144 -0.803 1.00 0.00 C ATOM 140 CG HIS A 13 -9.631 2.527 -1.027 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.746 2.240 -0.316 1.00 0.00 N flip ATOM 142 CD2 HIS A 13 -10.045 3.298 -2.092 1.00 0.00 C flip ATOM 143 CE1 HIS A 13 -11.803 2.837 -0.957 1.00 0.00 C flip ATOM 144 NE2 HIS A 13 -11.353 3.470 -2.026 1.00 0.00 N flip ATOM 0 H HIS A 13 -9.093 -0.288 -0.729 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.652 1.336 -2.717 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.065 1.869 0.243 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.567 3.012 -0.988 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.401 3.699 -2.860 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.834 2.796 -0.639 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.919 4.001 -2.688 1.00 0.00 H new ATOM 152 N GLN A 14 -5.618 -0.113 -2.143 1.00 0.00 N ATOM 153 CA GLN A 14 -4.288 -0.622 -1.832 1.00 0.00 C ATOM 154 C GLN A 14 -3.220 0.424 -2.136 1.00 0.00 C ATOM 155 O GLN A 14 -3.358 1.214 -3.070 1.00 0.00 O ATOM 156 CB GLN A 14 -4.008 -1.898 -2.627 1.00 0.00 C ATOM 157 CG GLN A 14 -2.950 -2.788 -1.996 1.00 0.00 C ATOM 158 CD GLN A 14 -2.335 -3.757 -2.987 1.00 0.00 C ATOM 159 OE1 GLN A 14 -1.014 -3.717 -3.114 1.00 0.00 O flip ATOM 160 NE2 GLN A 14 -3.040 -4.535 -3.631 1.00 0.00 N flip ATOM 0 H GLN A 14 -5.917 -0.274 -3.105 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.255 -0.851 -0.767 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.934 -2.464 -2.728 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.689 -1.627 -3.633 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.165 -2.165 -1.568 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.395 -3.349 -1.174 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.052 -4.532 -3.502 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.612 -5.182 -4.293 1.00 0.00 H new ATOM 169 N CYS A 15 -2.156 0.425 -1.340 1.00 0.00 N ATOM 170 CA CYS A 15 -1.065 1.374 -1.522 1.00 0.00 C ATOM 171 C CYS A 15 -0.069 0.866 -2.562 1.00 0.00 C ATOM 172 O CYS A 15 0.005 -0.334 -2.832 1.00 0.00 O ATOM 173 CB CYS A 15 -0.349 1.621 -0.193 1.00 0.00 C ATOM 174 SG CYS A 15 0.783 3.049 -0.212 1.00 0.00 S ATOM 0 H CYS A 15 -2.026 -0.222 -0.562 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.489 2.313 -1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.095 1.773 0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.215 0.728 0.075 1.00 0.00 H new ATOM 179 N HIS A 16 0.694 1.786 -3.141 1.00 0.00 N ATOM 180 CA HIS A 16 1.686 1.432 -4.151 1.00 0.00 C ATOM 181 C HIS A 16 3.101 1.619 -3.611 1.00 0.00 C ATOM 182 O HIS A 16 4.055 1.043 -4.133 1.00 0.00 O ATOM 183 CB HIS A 16 1.491 2.280 -5.408 1.00 0.00 C ATOM 184 CG HIS A 16 0.367 1.809 -6.279 1.00 0.00 C ATOM 185 ND1 HIS A 16 -0.957 2.088 -6.016 1.00 0.00 N ATOM 186 CD2 HIS A 16 0.376 1.076 -7.417 1.00 0.00 C ATOM 187 CE1 HIS A 16 -1.714 1.545 -6.952 1.00 0.00 C ATOM 188 NE2 HIS A 16 -0.929 0.925 -7.815 1.00 0.00 N ATOM 0 H HIS A 16 0.645 2.783 -2.929 1.00 0.00 H new ATOM 0 HA HIS A 16 1.549 0.381 -4.407 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.304 3.313 -5.114 1.00 0.00 H new ATOM 0 HB3 HIS A 16 2.415 2.275 -5.987 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.248 0.683 -7.919 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.791 1.599 -7.003 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.242 0.417 -8.642 1.00 0.00 H new ATOM 196 N GLU A 17 3.228 2.428 -2.564 1.00 0.00 N ATOM 197 CA GLU A 17 4.527 2.691 -1.956 1.00 0.00 C ATOM 198 C GLU A 17 5.013 1.480 -1.166 1.00 0.00 C ATOM 199 O GLU A 17 6.201 1.155 -1.175 1.00 0.00 O ATOM 200 CB GLU A 17 4.447 3.914 -1.039 1.00 0.00 C ATOM 201 CG GLU A 17 3.733 5.099 -1.666 1.00 0.00 C ATOM 202 CD GLU A 17 4.430 5.606 -2.914 1.00 0.00 C ATOM 203 OE1 GLU A 17 4.139 5.085 -4.010 1.00 0.00 O ATOM 204 OE2 GLU A 17 5.267 6.526 -2.793 1.00 0.00 O ATOM 0 H GLU A 17 2.448 2.912 -2.120 1.00 0.00 H new ATOM 0 HA GLU A 17 5.240 2.891 -2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.932 3.635 -0.120 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.457 4.215 -0.760 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.711 4.812 -1.916 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.668 5.907 -0.937 1.00 0.00 H new ATOM 211 N CYS A 18 4.087 0.816 -0.483 1.00 0.00 N ATOM 212 CA CYS A 18 4.419 -0.359 0.314 1.00 0.00 C ATOM 213 C CYS A 18 3.562 -1.554 -0.094 1.00 0.00 C ATOM 214 O CYS A 18 4.040 -2.686 -0.145 1.00 0.00 O ATOM 215 CB CYS A 18 4.225 -0.063 1.802 1.00 0.00 C ATOM 216 SG CYS A 18 2.543 0.483 2.239 1.00 0.00 S ATOM 0 H CYS A 18 3.100 1.072 -0.465 1.00 0.00 H new ATOM 0 HA CYS A 18 5.465 -0.606 0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.464 -0.959 2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.935 0.707 2.104 1.00 0.00 H new ATOM 221 N GLY A 19 2.291 -1.291 -0.386 1.00 0.00 N ATOM 222 CA GLY A 19 1.388 -2.354 -0.786 1.00 0.00 C ATOM 223 C GLY A 19 0.530 -2.849 0.362 1.00 0.00 C ATOM 224 O GLY A 19 0.468 -4.050 0.626 1.00 0.00 O ATOM 0 H GLY A 19 1.872 -0.362 -0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.744 -1.996 -1.589 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.966 -3.186 -1.188 1.00 0.00 H new ATOM 228 N ARG A 20 -0.132 -1.922 1.046 1.00 0.00 N ATOM 229 CA ARG A 20 -0.988 -2.271 2.174 1.00 0.00 C ATOM 230 C ARG A 20 -2.442 -2.405 1.732 1.00 0.00 C ATOM 231 O ARG A 20 -2.776 -2.150 0.575 1.00 0.00 O ATOM 232 CB ARG A 20 -0.873 -1.214 3.274 1.00 0.00 C ATOM 233 CG ARG A 20 0.271 -1.465 4.243 1.00 0.00 C ATOM 234 CD ARG A 20 0.011 -0.813 5.592 1.00 0.00 C ATOM 235 NE ARG A 20 0.919 -1.308 6.623 1.00 0.00 N ATOM 236 CZ ARG A 20 0.647 -1.269 7.923 1.00 0.00 C ATOM 237 NH1 ARG A 20 -0.501 -0.762 8.348 1.00 0.00 N ATOM 238 NH2 ARG A 20 1.525 -1.740 8.800 1.00 0.00 N ATOM 0 H ARG A 20 -0.092 -0.924 0.839 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.656 -3.232 2.567 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.739 -0.235 2.813 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.809 -1.179 3.831 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.407 -2.538 4.377 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.198 -1.076 3.822 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.122 0.267 5.500 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.019 -1.003 5.894 1.00 0.00 H new ATOM 0 HE ARG A 20 1.811 -1.706 6.329 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.178 -0.400 7.677 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.707 -0.733 9.347 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.409 -2.132 8.476 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.316 -1.710 9.798 1.00 0.00 H new ATOM 252 N GLY A 21 -3.303 -2.807 2.661 1.00 0.00 N ATOM 253 CA GLY A 21 -4.711 -2.969 2.348 1.00 0.00 C ATOM 254 C GLY A 21 -5.610 -2.250 3.334 1.00 0.00 C ATOM 255 O GLY A 21 -5.680 -2.621 4.506 1.00 0.00 O ATOM 0 H GLY A 21 -3.051 -3.024 3.625 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.903 -2.591 1.344 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.959 -4.030 2.342 1.00 0.00 H new ATOM 259 N PHE A 22 -6.300 -1.218 2.860 1.00 0.00 N ATOM 260 CA PHE A 22 -7.198 -0.444 3.708 1.00 0.00 C ATOM 261 C PHE A 22 -8.631 -0.512 3.189 1.00 0.00 C ATOM 262 O PHE A 22 -8.917 -0.100 2.064 1.00 0.00 O ATOM 263 CB PHE A 22 -6.737 1.014 3.778 1.00 0.00 C ATOM 264 CG PHE A 22 -5.307 1.171 4.208 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.971 1.177 5.553 1.00 0.00 C ATOM 266 CD2 PHE A 22 -4.298 1.312 3.269 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.655 1.320 5.952 1.00 0.00 C ATOM 268 CE2 PHE A 22 -2.981 1.456 3.662 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.660 1.461 5.006 1.00 0.00 C ATOM 0 H PHE A 22 -6.254 -0.898 1.892 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.173 -0.875 4.709 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.866 1.475 2.799 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.378 1.556 4.473 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.746 1.069 6.297 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.544 1.309 2.217 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.406 1.321 7.003 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.204 1.564 2.920 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.632 1.575 5.316 1.00 0.00 H new ATOM 279 N THR A 23 -9.530 -1.035 4.017 1.00 0.00 N ATOM 280 CA THR A 23 -10.933 -1.159 3.642 1.00 0.00 C ATOM 281 C THR A 23 -11.508 0.185 3.211 1.00 0.00 C ATOM 282 O THR A 23 -12.096 0.305 2.135 1.00 0.00 O ATOM 283 CB THR A 23 -11.777 -1.718 4.803 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.230 -2.962 5.252 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.222 -1.920 4.373 1.00 0.00 C ATOM 0 H THR A 23 -9.311 -1.380 4.952 1.00 0.00 H new ATOM 0 HA THR A 23 -10.976 -1.854 2.804 1.00 0.00 H new ATOM 0 HB THR A 23 -11.755 -0.996 5.619 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.771 -3.310 5.991 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.799 -2.315 5.209 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.645 -0.966 4.059 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.259 -2.624 3.542 1.00 0.00 H new ATOM 293 N LEU A 24 -11.335 1.195 4.057 1.00 0.00 N ATOM 294 CA LEU A 24 -11.837 2.533 3.763 1.00 0.00 C ATOM 295 C LEU A 24 -10.791 3.355 3.016 1.00 0.00 C ATOM 296 O LEU A 24 -9.589 3.171 3.206 1.00 0.00 O ATOM 297 CB LEU A 24 -12.234 3.246 5.057 1.00 0.00 C ATOM 298 CG LEU A 24 -13.559 2.811 5.684 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.591 3.164 7.163 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.730 3.454 4.955 1.00 0.00 C ATOM 0 H LEU A 24 -10.851 1.113 4.951 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.716 2.433 3.126 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.441 3.094 5.790 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.283 4.317 4.858 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.647 1.729 5.588 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.541 2.847 7.592 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.774 2.657 7.676 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.481 4.242 7.282 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.665 3.133 5.414 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.647 4.539 5.020 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.718 3.151 3.908 1.00 0.00 H new ATOM 312 N LYS A 25 -11.257 4.265 2.167 1.00 0.00 N ATOM 313 CA LYS A 25 -10.364 5.118 1.393 1.00 0.00 C ATOM 314 C LYS A 25 -9.525 6.002 2.311 1.00 0.00 C ATOM 315 O LYS A 25 -8.296 5.985 2.251 1.00 0.00 O ATOM 316 CB LYS A 25 -11.168 5.989 0.425 1.00 0.00 C ATOM 317 CG LYS A 25 -10.414 6.343 -0.845 1.00 0.00 C ATOM 318 CD LYS A 25 -9.357 7.404 -0.589 1.00 0.00 C ATOM 319 CE LYS A 25 -8.273 7.380 -1.655 1.00 0.00 C ATOM 320 NZ LYS A 25 -8.692 8.103 -2.888 1.00 0.00 N ATOM 0 H LYS A 25 -12.249 4.430 1.998 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.693 4.476 0.823 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.087 5.468 0.158 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.459 6.908 0.933 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.942 5.448 -1.250 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.116 6.702 -1.598 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.826 8.388 -0.567 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.908 7.243 0.391 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.364 7.833 -1.259 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.031 6.347 -1.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.926 8.064 -3.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.545 7.655 -3.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.898 9.095 -2.655 1.00 0.00 H new ATOM 334 N SER A 26 -10.198 6.771 3.161 1.00 0.00 N ATOM 335 CA SER A 26 -9.514 7.663 4.091 1.00 0.00 C ATOM 336 C SER A 26 -8.317 6.966 4.731 1.00 0.00 C ATOM 337 O SER A 26 -7.244 7.554 4.873 1.00 0.00 O ATOM 338 CB SER A 26 -10.480 8.142 5.175 1.00 0.00 C ATOM 339 OG SER A 26 -10.990 7.051 5.923 1.00 0.00 O ATOM 0 H SER A 26 -11.216 6.795 3.225 1.00 0.00 H new ATOM 0 HA SER A 26 -9.153 8.525 3.530 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.968 8.836 5.842 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.304 8.689 4.716 1.00 0.00 H new ATOM 0 HG SER A 26 -11.604 7.384 6.611 1.00 0.00 H new ATOM 345 N HIS A 27 -8.510 5.708 5.117 1.00 0.00 N ATOM 346 CA HIS A 27 -7.447 4.929 5.742 1.00 0.00 C ATOM 347 C HIS A 27 -6.180 4.959 4.893 1.00 0.00 C ATOM 348 O HIS A 27 -5.109 5.338 5.369 1.00 0.00 O ATOM 349 CB HIS A 27 -7.901 3.484 5.952 1.00 0.00 C ATOM 350 CG HIS A 27 -8.830 3.311 7.114 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.708 2.254 7.225 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.013 4.068 8.222 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.392 2.369 8.349 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.989 3.461 8.973 1.00 0.00 N ATOM 0 H HIS A 27 -9.392 5.207 5.008 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.224 5.376 6.711 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.395 3.132 5.047 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.024 2.854 6.102 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.489 4.979 8.469 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.152 1.686 8.699 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.345 3.798 9.867 1.00 0.00 H new ATOM 362 N LEU A 28 -6.308 4.555 3.634 1.00 0.00 N ATOM 363 CA LEU A 28 -5.173 4.534 2.717 1.00 0.00 C ATOM 364 C LEU A 28 -4.594 5.933 2.536 1.00 0.00 C ATOM 365 O LEU A 28 -3.382 6.129 2.614 1.00 0.00 O ATOM 366 CB LEU A 28 -5.597 3.966 1.362 1.00 0.00 C ATOM 367 CG LEU A 28 -4.595 4.136 0.220 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.389 3.232 0.428 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.257 3.843 -1.119 1.00 0.00 C ATOM 0 H LEU A 28 -7.187 4.237 3.224 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.402 3.894 3.147 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.801 2.902 1.484 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.534 4.439 1.070 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.252 5.171 0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.687 3.367 -0.395 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.900 3.488 1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.715 2.192 0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.529 3.969 -1.920 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.629 2.818 -1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.088 4.531 -1.272 1.00 0.00 H new ATOM 381 N ASN A 29 -5.470 6.904 2.296 1.00 0.00 N ATOM 382 CA ASN A 29 -5.045 8.286 2.105 1.00 0.00 C ATOM 383 C ASN A 29 -4.195 8.761 3.280 1.00 0.00 C ATOM 384 O ASN A 29 -3.038 9.142 3.107 1.00 0.00 O ATOM 385 CB ASN A 29 -6.263 9.198 1.941 1.00 0.00 C ATOM 386 CG ASN A 29 -5.876 10.653 1.761 1.00 0.00 C ATOM 387 OD1 ASN A 29 -5.138 11.001 0.839 1.00 0.00 O ATOM 388 ND2 ASN A 29 -6.375 11.511 2.643 1.00 0.00 N ATOM 0 H ASN A 29 -6.477 6.759 2.229 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.440 8.332 1.199 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.845 8.871 1.080 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.906 9.102 2.816 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.151 12.503 2.572 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.983 11.178 3.391 1.00 0.00 H new ATOM 395 N GLN A 30 -4.779 8.736 4.474 1.00 0.00 N ATOM 396 CA GLN A 30 -4.074 9.164 5.677 1.00 0.00 C ATOM 397 C GLN A 30 -2.832 8.311 5.913 1.00 0.00 C ATOM 398 O GLN A 30 -1.954 8.678 6.695 1.00 0.00 O ATOM 399 CB GLN A 30 -5.001 9.083 6.891 1.00 0.00 C ATOM 400 CG GLN A 30 -4.271 9.187 8.221 1.00 0.00 C ATOM 401 CD GLN A 30 -3.583 10.525 8.405 1.00 0.00 C ATOM 402 OE1 GLN A 30 -4.235 11.568 8.471 1.00 0.00 O ATOM 403 NE2 GLN A 30 -2.258 10.503 8.490 1.00 0.00 N ATOM 0 H GLN A 30 -5.737 8.424 4.634 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.760 10.198 5.536 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.740 9.882 6.828 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.547 8.140 6.858 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.981 9.033 9.034 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.531 8.390 8.288 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.758 9.616 8.430 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.740 11.373 8.615 1.00 0.00 H new ATOM 412 N HIS A 31 -2.764 7.172 5.232 1.00 0.00 N ATOM 413 CA HIS A 31 -1.628 6.266 5.367 1.00 0.00 C ATOM 414 C HIS A 31 -0.486 6.687 4.447 1.00 0.00 C ATOM 415 O HIS A 31 0.666 6.768 4.871 1.00 0.00 O ATOM 416 CB HIS A 31 -2.052 4.832 5.051 1.00 0.00 C ATOM 417 CG HIS A 31 -0.948 3.991 4.488 1.00 0.00 C ATOM 418 ND1 HIS A 31 -0.023 3.337 5.275 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.623 3.699 3.207 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.823 2.680 4.502 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.481 2.883 3.243 1.00 0.00 N ATOM 0 H HIS A 31 -3.482 6.854 4.581 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.277 6.313 6.398 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.426 4.364 5.961 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.879 4.854 4.341 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.004 3.358 6.294 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.136 4.044 2.321 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.653 2.079 4.842 1.00 0.00 H new ATOM 429 N GLN A 32 -0.815 6.951 3.187 1.00 0.00 N ATOM 430 CA GLN A 32 0.185 7.361 2.207 1.00 0.00 C ATOM 431 C GLN A 32 1.008 8.534 2.728 1.00 0.00 C ATOM 432 O GLN A 32 2.148 8.739 2.310 1.00 0.00 O ATOM 433 CB GLN A 32 -0.490 7.742 0.888 1.00 0.00 C ATOM 434 CG GLN A 32 -0.726 6.559 -0.038 1.00 0.00 C ATOM 435 CD GLN A 32 -1.848 6.807 -1.026 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.514 7.842 -0.981 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.065 5.856 -1.928 1.00 0.00 N ATOM 0 H GLN A 32 -1.765 6.889 2.820 1.00 0.00 H new ATOM 0 HA GLN A 32 0.855 6.519 2.034 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.445 8.221 1.103 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.127 8.479 0.373 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.192 6.341 -0.584 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.960 5.677 0.558 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.489 5.014 -1.930 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.807 5.968 -2.619 1.00 0.00 H new ATOM 446 N ARG A 33 0.424 9.301 3.642 1.00 0.00 N ATOM 447 CA ARG A 33 1.103 10.455 4.219 1.00 0.00 C ATOM 448 C ARG A 33 2.479 10.066 4.750 1.00 0.00 C ATOM 449 O ARG A 33 3.364 10.912 4.887 1.00 0.00 O ATOM 450 CB ARG A 33 0.262 11.059 5.345 1.00 0.00 C ATOM 451 CG ARG A 33 -1.217 11.165 5.011 1.00 0.00 C ATOM 452 CD ARG A 33 -1.433 11.636 3.581 1.00 0.00 C ATOM 453 NE ARG A 33 -1.080 13.043 3.409 1.00 0.00 N ATOM 454 CZ ARG A 33 -1.842 14.048 3.824 1.00 0.00 C ATOM 455 NH1 ARG A 33 -2.995 13.803 4.432 1.00 0.00 N ATOM 456 NH2 ARG A 33 -1.452 15.302 3.631 1.00 0.00 N ATOM 0 H ARG A 33 -0.518 9.144 3.999 1.00 0.00 H new ATOM 0 HA ARG A 33 1.232 11.199 3.433 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.381 10.451 6.242 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.645 12.052 5.580 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.693 10.195 5.151 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.698 11.859 5.700 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.834 11.027 2.904 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.477 11.488 3.304 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.200 13.266 2.944 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.298 12.841 4.582 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.578 14.577 4.750 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.566 15.494 3.163 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.038 16.073 3.950 1.00 0.00 H new ATOM 470 N ILE A 34 2.652 8.783 5.048 1.00 0.00 N ATOM 471 CA ILE A 34 3.920 8.283 5.564 1.00 0.00 C ATOM 472 C ILE A 34 4.997 8.298 4.484 1.00 0.00 C ATOM 473 O ILE A 34 6.170 8.545 4.765 1.00 0.00 O ATOM 474 CB ILE A 34 3.779 6.850 6.112 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.666 5.849 4.961 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.569 6.751 7.028 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.408 4.430 5.417 1.00 0.00 C ATOM 0 H ILE A 34 1.930 8.071 4.941 1.00 0.00 H new ATOM 0 HA ILE A 34 4.214 8.947 6.377 1.00 0.00 H new ATOM 0 HB ILE A 34 4.670 6.609 6.691 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.860 6.161 4.297 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.587 5.873 4.378 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.482 5.733 7.407 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.688 7.441 7.864 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.668 7.008 6.470 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.340 3.775 4.548 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.226 4.099 6.057 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.472 4.392 5.975 1.00 0.00 H new ATOM 489 N HIS A 35 4.590 8.033 3.246 1.00 0.00 N ATOM 490 CA HIS A 35 5.520 8.019 2.122 1.00 0.00 C ATOM 491 C HIS A 35 5.725 9.426 1.570 1.00 0.00 C ATOM 492 O HIS A 35 6.104 9.600 0.411 1.00 0.00 O ATOM 493 CB HIS A 35 5.004 7.095 1.019 1.00 0.00 C ATOM 494 CG HIS A 35 4.585 5.745 1.515 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.470 4.828 2.040 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.365 5.160 1.565 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.813 3.736 2.390 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.534 3.913 2.112 1.00 0.00 N ATOM 0 H HIS A 35 3.623 7.825 2.996 1.00 0.00 H new ATOM 0 HA HIS A 35 6.479 7.645 2.479 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.157 7.570 0.525 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.783 6.971 0.267 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.475 4.970 2.142 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.432 5.594 1.236 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.248 2.850 2.829 1.00 0.00 H new ATOM 506 N THR A 36 5.472 10.428 2.406 1.00 0.00 N ATOM 507 CA THR A 36 5.628 11.819 2.000 1.00 0.00 C ATOM 508 C THR A 36 7.100 12.203 1.903 1.00 0.00 C ATOM 509 O THR A 36 7.488 13.006 1.056 1.00 0.00 O ATOM 510 CB THR A 36 4.925 12.773 2.985 1.00 0.00 C ATOM 511 OG1 THR A 36 5.027 14.123 2.517 1.00 0.00 O ATOM 512 CG2 THR A 36 5.536 12.665 4.373 1.00 0.00 C ATOM 0 H THR A 36 5.158 10.302 3.368 1.00 0.00 H new ATOM 0 HA THR A 36 5.165 11.915 1.018 1.00 0.00 H new ATOM 0 HB THR A 36 3.875 12.488 3.045 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.577 14.723 3.148 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.023 13.348 5.050 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.430 11.644 4.739 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.593 12.926 4.326 1.00 0.00 H new ATOM 520 N GLY A 37 7.917 11.621 2.777 1.00 0.00 N ATOM 521 CA GLY A 37 9.338 11.915 2.771 1.00 0.00 C ATOM 522 C GLY A 37 10.189 10.661 2.803 1.00 0.00 C ATOM 523 O GLY A 37 10.343 9.982 1.788 1.00 0.00 O ATOM 0 H GLY A 37 7.620 10.952 3.488 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.582 12.494 1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.581 12.537 3.632 1.00 0.00 H new ATOM 527 N GLU A 38 10.745 10.354 3.971 1.00 0.00 N ATOM 528 CA GLU A 38 11.587 9.174 4.128 1.00 0.00 C ATOM 529 C GLU A 38 10.738 7.912 4.252 1.00 0.00 C ATOM 530 O GLU A 38 9.652 7.935 4.832 1.00 0.00 O ATOM 531 CB GLU A 38 12.485 9.321 5.358 1.00 0.00 C ATOM 532 CG GLU A 38 13.687 8.391 5.350 1.00 0.00 C ATOM 533 CD GLU A 38 14.796 8.880 4.440 1.00 0.00 C ATOM 534 OE1 GLU A 38 14.529 9.769 3.604 1.00 0.00 O ATOM 535 OE2 GLU A 38 15.932 8.375 4.563 1.00 0.00 O ATOM 0 H GLU A 38 10.628 10.905 4.821 1.00 0.00 H new ATOM 0 HA GLU A 38 12.212 9.084 3.239 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.834 10.352 5.421 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.894 9.129 6.254 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.072 8.292 6.365 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.371 7.398 5.031 1.00 0.00 H new ATOM 542 N LYS A 39 11.241 6.811 3.703 1.00 0.00 N ATOM 543 CA LYS A 39 10.531 5.539 3.751 1.00 0.00 C ATOM 544 C LYS A 39 11.179 4.592 4.757 1.00 0.00 C ATOM 545 O LYS A 39 12.385 4.349 4.729 1.00 0.00 O ATOM 546 CB LYS A 39 10.510 4.890 2.366 1.00 0.00 C ATOM 547 CG LYS A 39 9.542 3.724 2.254 1.00 0.00 C ATOM 548 CD LYS A 39 9.206 3.415 0.805 1.00 0.00 C ATOM 549 CE LYS A 39 7.858 2.721 0.682 1.00 0.00 C ATOM 550 NZ LYS A 39 7.922 1.302 1.128 1.00 0.00 N ATOM 0 H LYS A 39 12.138 6.775 3.219 1.00 0.00 H new ATOM 0 HA LYS A 39 9.507 5.735 4.069 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.245 5.644 1.625 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.514 4.542 2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.978 2.842 2.723 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.627 3.956 2.799 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.195 4.340 0.228 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.983 2.782 0.377 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.118 3.256 1.278 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.522 2.761 -0.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.338 0.714 0.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.908 0.972 1.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.565 1.228 2.102 1.00 0.00 H new ATOM 564 N PRO A 40 10.360 4.045 5.668 1.00 0.00 N ATOM 565 CA PRO A 40 10.831 3.115 6.699 1.00 0.00 C ATOM 566 C PRO A 40 11.247 1.768 6.118 1.00 0.00 C ATOM 567 O PRO A 40 10.681 1.307 5.126 1.00 0.00 O ATOM 568 CB PRO A 40 9.614 2.951 7.612 1.00 0.00 C ATOM 569 CG PRO A 40 8.443 3.249 6.740 1.00 0.00 C ATOM 570 CD PRO A 40 8.911 4.290 5.761 1.00 0.00 C ATOM 0 HA PRO A 40 11.717 3.489 7.211 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.558 1.941 8.019 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.660 3.634 8.460 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.103 2.352 6.223 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.602 3.616 7.328 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.422 4.180 4.793 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.696 5.299 6.114 1.00 0.00 H new ATOM 578 N SER A 41 12.239 1.140 6.741 1.00 0.00 N ATOM 579 CA SER A 41 12.732 -0.154 6.284 1.00 0.00 C ATOM 580 C SER A 41 11.968 -1.293 6.950 1.00 0.00 C ATOM 581 O SER A 41 11.897 -1.375 8.175 1.00 0.00 O ATOM 582 CB SER A 41 14.227 -0.286 6.579 1.00 0.00 C ATOM 583 OG SER A 41 14.969 0.727 5.922 1.00 0.00 O ATOM 0 H SER A 41 12.717 1.507 7.564 1.00 0.00 H new ATOM 0 HA SER A 41 12.574 -0.216 5.207 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.395 -0.225 7.654 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.579 -1.266 6.257 1.00 0.00 H new ATOM 0 HG SER A 41 15.921 0.621 6.128 1.00 0.00 H new ATOM 589 N GLY A 42 11.396 -2.172 6.132 1.00 0.00 N ATOM 590 CA GLY A 42 10.644 -3.296 6.659 1.00 0.00 C ATOM 591 C GLY A 42 10.999 -4.602 5.977 1.00 0.00 C ATOM 592 O GLY A 42 11.512 -4.624 4.858 1.00 0.00 O ATOM 0 H GLY A 42 11.440 -2.126 5.114 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.832 -3.386 7.729 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.578 -3.105 6.538 1.00 0.00 H new ATOM 596 N PRO A 43 10.726 -5.724 6.660 1.00 0.00 N ATOM 597 CA PRO A 43 11.013 -7.061 6.133 1.00 0.00 C ATOM 598 C PRO A 43 10.103 -7.433 4.967 1.00 0.00 C ATOM 599 O PRO A 43 8.937 -7.776 5.162 1.00 0.00 O ATOM 600 CB PRO A 43 10.750 -7.978 7.329 1.00 0.00 C ATOM 601 CG PRO A 43 9.780 -7.228 8.175 1.00 0.00 C ATOM 602 CD PRO A 43 10.115 -5.773 7.999 1.00 0.00 C ATOM 0 HA PRO A 43 12.026 -7.133 5.737 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.339 -8.936 7.010 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.669 -8.191 7.875 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.754 -7.432 7.867 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.864 -7.524 9.221 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.226 -5.146 8.058 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.804 -5.423 8.768 1.00 0.00 H new ATOM 610 N SER A 44 10.643 -7.362 3.754 1.00 0.00 N ATOM 611 CA SER A 44 9.878 -7.688 2.556 1.00 0.00 C ATOM 612 C SER A 44 10.753 -8.402 1.530 1.00 0.00 C ATOM 613 O SER A 44 11.969 -8.213 1.497 1.00 0.00 O ATOM 614 CB SER A 44 9.286 -6.418 1.943 1.00 0.00 C ATOM 615 OG SER A 44 8.035 -6.103 2.530 1.00 0.00 O ATOM 0 H SER A 44 11.607 -7.082 3.575 1.00 0.00 H new ATOM 0 HA SER A 44 9.067 -8.357 2.843 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.977 -5.587 2.084 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.163 -6.552 0.868 1.00 0.00 H new ATOM 0 HG SER A 44 7.989 -6.490 3.429 1.00 0.00 H new ATOM 621 N SER A 45 10.124 -9.223 0.695 1.00 0.00 N ATOM 622 CA SER A 45 10.845 -9.969 -0.330 1.00 0.00 C ATOM 623 C SER A 45 12.231 -10.372 0.165 1.00 0.00 C ATOM 624 O SER A 45 13.221 -10.239 -0.553 1.00 0.00 O ATOM 625 CB SER A 45 10.969 -9.134 -1.606 1.00 0.00 C ATOM 626 OG SER A 45 11.943 -8.116 -1.456 1.00 0.00 O ATOM 0 H SER A 45 9.118 -9.388 0.708 1.00 0.00 H new ATOM 0 HA SER A 45 10.280 -10.875 -0.551 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.239 -9.779 -2.442 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.005 -8.687 -1.847 1.00 0.00 H new ATOM 0 HG SER A 45 12.829 -8.523 -1.356 1.00 0.00 H new ATOM 632 N GLY A 46 12.292 -10.865 1.398 1.00 0.00 N ATOM 633 CA GLY A 46 13.560 -11.280 1.969 1.00 0.00 C ATOM 634 C GLY A 46 13.479 -11.494 3.467 1.00 0.00 C ATOM 635 O GLY A 46 12.983 -10.616 4.171 1.00 0.00 O ATOM 0 H GLY A 46 11.486 -10.984 2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.886 -12.204 1.490 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.316 -10.525 1.753 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 1.996 2.650 1.809 1.00 0.00 ZN