USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 307 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.114 (180deg=0) USER MOD Single : A 2 SER OG : rot 14:sc= 1.1 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 23:sc= 0.292 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -161:sc= -0.0432 (180deg=-0.293) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.71 K(o=-1.7,f=-2.3) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.144 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 32 GLN : amide:sc= -0.326 K(o=-0.33,f=-1.4) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.105 USER MOD Single : A 39 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00535) 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 -14.930 5.057 18.145 1.00 0.00 N ATOM 2 CA GLY A 1 -14.554 5.406 16.787 1.00 0.00 C ATOM 3 C GLY A 1 -15.357 4.645 15.750 1.00 0.00 C ATOM 4 O GLY A 1 -16.216 3.833 16.093 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.285 5.903 18.635 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.675 4.331 18.123 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.100 4.687 18.651 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.695 6.476 16.638 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.493 5.201 16.643 1.00 0.00 H new ATOM 8 N SER A 2 -15.077 4.909 14.478 1.00 0.00 N ATOM 9 CA SER A 2 -15.783 4.247 13.387 1.00 0.00 C ATOM 10 C SER A 2 -14.831 3.379 12.571 1.00 0.00 C ATOM 11 O SER A 2 -13.996 3.888 11.823 1.00 0.00 O ATOM 12 CB SER A 2 -16.450 5.284 12.480 1.00 0.00 C ATOM 13 OG SER A 2 -15.484 6.026 11.757 1.00 0.00 O ATOM 0 H SER A 2 -14.367 5.576 14.177 1.00 0.00 H new ATOM 0 HA SER A 2 -16.550 3.605 13.820 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.124 4.784 11.785 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.057 5.961 13.081 1.00 0.00 H new ATOM 0 HG SER A 2 -14.614 5.581 11.822 1.00 0.00 H new ATOM 19 N SER A 3 -14.962 2.065 12.722 1.00 0.00 N ATOM 20 CA SER A 3 -14.111 1.124 12.003 1.00 0.00 C ATOM 21 C SER A 3 -14.942 0.005 11.382 1.00 0.00 C ATOM 22 O SER A 3 -16.090 -0.217 11.765 1.00 0.00 O ATOM 23 CB SER A 3 -13.060 0.533 12.943 1.00 0.00 C ATOM 24 OG SER A 3 -11.919 1.371 13.025 1.00 0.00 O ATOM 0 H SER A 3 -15.649 1.628 13.336 1.00 0.00 H new ATOM 0 HA SER A 3 -13.608 1.666 11.202 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.489 0.400 13.936 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.765 -0.455 12.589 1.00 0.00 H new ATOM 0 HG SER A 3 -11.263 0.972 13.633 1.00 0.00 H new ATOM 30 N GLY A 4 -14.352 -0.698 10.420 1.00 0.00 N ATOM 31 CA GLY A 4 -15.051 -1.786 9.762 1.00 0.00 C ATOM 32 C GLY A 4 -14.124 -2.654 8.934 1.00 0.00 C ATOM 33 O GLY A 4 -12.921 -2.710 9.191 1.00 0.00 O ATOM 0 H GLY A 4 -13.403 -0.533 10.085 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.547 -2.402 10.512 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.831 -1.377 9.120 1.00 0.00 H new ATOM 37 N SER A 5 -14.683 -3.335 7.939 1.00 0.00 N ATOM 38 CA SER A 5 -13.900 -4.209 7.074 1.00 0.00 C ATOM 39 C SER A 5 -13.384 -3.448 5.856 1.00 0.00 C ATOM 40 O SER A 5 -13.845 -2.346 5.558 1.00 0.00 O ATOM 41 CB SER A 5 -14.741 -5.404 6.624 1.00 0.00 C ATOM 42 OG SER A 5 -15.726 -5.010 5.684 1.00 0.00 O ATOM 0 H SER A 5 -15.677 -3.298 7.712 1.00 0.00 H new ATOM 0 HA SER A 5 -13.044 -4.571 7.644 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.094 -6.162 6.182 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.222 -5.861 7.489 1.00 0.00 H new ATOM 0 HG SER A 5 -16.249 -5.792 5.411 1.00 0.00 H new ATOM 48 N SER A 6 -12.424 -4.044 5.157 1.00 0.00 N ATOM 49 CA SER A 6 -11.841 -3.422 3.974 1.00 0.00 C ATOM 50 C SER A 6 -11.307 -4.479 3.012 1.00 0.00 C ATOM 51 O SER A 6 -10.519 -5.343 3.396 1.00 0.00 O ATOM 52 CB SER A 6 -10.716 -2.466 4.375 1.00 0.00 C ATOM 53 OG SER A 6 -9.618 -3.174 4.925 1.00 0.00 O ATOM 0 H SER A 6 -12.033 -4.957 5.389 1.00 0.00 H new ATOM 0 HA SER A 6 -12.624 -2.857 3.468 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.388 -1.899 3.504 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.089 -1.745 5.102 1.00 0.00 H new ATOM 0 HG SER A 6 -9.638 -4.102 4.612 1.00 0.00 H new ATOM 59 N GLY A 7 -11.742 -4.403 1.758 1.00 0.00 N ATOM 60 CA GLY A 7 -11.299 -5.359 0.759 1.00 0.00 C ATOM 61 C GLY A 7 -12.185 -5.366 -0.470 1.00 0.00 C ATOM 62 O GLY A 7 -11.697 -5.301 -1.599 1.00 0.00 O ATOM 0 H GLY A 7 -12.393 -3.697 1.416 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.276 -5.124 0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.283 -6.357 1.197 1.00 0.00 H new ATOM 66 N THR A 8 -13.495 -5.448 -0.253 1.00 0.00 N ATOM 67 CA THR A 8 -14.451 -5.467 -1.352 1.00 0.00 C ATOM 68 C THR A 8 -13.902 -6.239 -2.546 1.00 0.00 C ATOM 69 O THR A 8 -14.087 -5.839 -3.695 1.00 0.00 O ATOM 70 CB THR A 8 -14.819 -4.041 -1.803 1.00 0.00 C ATOM 71 OG1 THR A 8 -15.169 -3.243 -0.666 1.00 0.00 O ATOM 72 CG2 THR A 8 -15.977 -4.066 -2.788 1.00 0.00 C ATOM 0 H THR A 8 -13.917 -5.502 0.674 1.00 0.00 H new ATOM 0 HA THR A 8 -15.347 -5.965 -0.981 1.00 0.00 H new ATOM 0 HB THR A 8 -13.952 -3.605 -2.299 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.400 -2.337 -0.961 1.00 0.00 H new ATOM 0 HG21 THR A 8 -16.218 -3.047 -3.092 1.00 0.00 H new ATOM 0 HG22 THR A 8 -15.696 -4.649 -3.665 1.00 0.00 H new ATOM 0 HG23 THR A 8 -16.848 -4.519 -2.314 1.00 0.00 H new ATOM 80 N GLY A 9 -13.226 -7.350 -2.267 1.00 0.00 N ATOM 81 CA GLY A 9 -12.660 -8.161 -3.329 1.00 0.00 C ATOM 82 C GLY A 9 -11.158 -8.317 -3.202 1.00 0.00 C ATOM 83 O GLY A 9 -10.525 -7.646 -2.388 1.00 0.00 O ATOM 0 H GLY A 9 -13.060 -7.703 -1.324 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.127 -9.146 -3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.895 -7.708 -4.292 1.00 0.00 H new ATOM 87 N GLU A 10 -10.587 -9.207 -4.008 1.00 0.00 N ATOM 88 CA GLU A 10 -9.149 -9.451 -3.979 1.00 0.00 C ATOM 89 C GLU A 10 -8.389 -8.301 -4.635 1.00 0.00 C ATOM 90 O GLU A 10 -8.978 -7.460 -5.314 1.00 0.00 O ATOM 91 CB GLU A 10 -8.818 -10.766 -4.688 1.00 0.00 C ATOM 92 CG GLU A 10 -9.154 -12.000 -3.868 1.00 0.00 C ATOM 93 CD GLU A 10 -10.603 -12.028 -3.422 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.493 -11.926 -4.293 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.847 -12.152 -2.204 1.00 0.00 O ATOM 0 H GLU A 10 -11.097 -9.770 -4.688 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.839 -9.521 -2.936 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.362 -10.808 -5.631 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.756 -10.780 -4.932 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.942 -12.892 -4.457 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.507 -12.036 -2.991 1.00 0.00 H new ATOM 102 N LYS A 11 -7.077 -8.273 -4.427 1.00 0.00 N ATOM 103 CA LYS A 11 -6.234 -7.228 -4.997 1.00 0.00 C ATOM 104 C LYS A 11 -5.491 -7.740 -6.227 1.00 0.00 C ATOM 105 O LYS A 11 -4.572 -8.553 -6.133 1.00 0.00 O ATOM 106 CB LYS A 11 -5.232 -6.727 -3.954 1.00 0.00 C ATOM 107 CG LYS A 11 -5.882 -6.235 -2.673 1.00 0.00 C ATOM 108 CD LYS A 11 -4.903 -6.245 -1.511 1.00 0.00 C ATOM 109 CE LYS A 11 -5.310 -5.256 -0.430 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.498 -5.728 0.334 1.00 0.00 N ATOM 0 H LYS A 11 -6.574 -8.962 -3.868 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.877 -6.402 -5.300 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.538 -7.532 -3.713 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.644 -5.918 -4.387 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.261 -5.224 -2.822 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.739 -6.865 -2.434 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.850 -7.248 -1.087 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.905 -5.999 -1.873 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.476 -5.102 0.254 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.531 -4.291 -0.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.744 -5.027 1.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.302 -5.851 -0.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.279 -6.637 0.790 1.00 0.00 H new ATOM 124 N PRO A 12 -5.897 -7.253 -7.409 1.00 0.00 N ATOM 125 CA PRO A 12 -5.281 -7.647 -8.680 1.00 0.00 C ATOM 126 C PRO A 12 -3.865 -7.102 -8.831 1.00 0.00 C ATOM 127 O PRO A 12 -2.989 -7.768 -9.384 1.00 0.00 O ATOM 128 CB PRO A 12 -6.207 -7.026 -9.729 1.00 0.00 C ATOM 129 CG PRO A 12 -6.846 -5.873 -9.036 1.00 0.00 C ATOM 130 CD PRO A 12 -6.987 -6.282 -7.596 1.00 0.00 C ATOM 0 HA PRO A 12 -5.180 -8.729 -8.767 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.649 -6.700 -10.607 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.952 -7.743 -10.073 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.235 -4.975 -9.129 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.818 -5.644 -9.474 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.885 -5.430 -6.924 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.961 -6.729 -7.399 1.00 0.00 H new ATOM 138 N TYR A 13 -3.647 -5.889 -8.336 1.00 0.00 N ATOM 139 CA TYR A 13 -2.336 -5.255 -8.418 1.00 0.00 C ATOM 140 C TYR A 13 -1.395 -5.810 -7.354 1.00 0.00 C ATOM 141 O TYR A 13 -1.690 -5.757 -6.160 1.00 0.00 O ATOM 142 CB TYR A 13 -2.470 -3.739 -8.257 1.00 0.00 C ATOM 143 CG TYR A 13 -3.578 -3.137 -9.091 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.868 -3.021 -8.588 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.335 -2.682 -10.381 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.884 -2.472 -9.346 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.344 -2.130 -11.146 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.617 -2.028 -10.624 1.00 0.00 C ATOM 149 OH TYR A 13 -6.626 -1.479 -11.382 1.00 0.00 O ATOM 0 H TYR A 13 -4.360 -5.325 -7.874 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.914 -5.474 -9.399 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.651 -3.508 -7.207 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.525 -3.268 -8.529 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.080 -3.366 -7.587 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.340 -2.761 -10.793 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.882 -2.391 -8.940 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.138 -1.780 -12.147 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.272 -1.216 -12.257 1.00 0.00 H new ATOM 159 N ARG A 14 -0.260 -6.341 -7.796 1.00 0.00 N ATOM 160 CA ARG A 14 0.726 -6.907 -6.883 1.00 0.00 C ATOM 161 C ARG A 14 2.117 -6.351 -7.172 1.00 0.00 C ATOM 162 O ARG A 14 2.626 -6.470 -8.287 1.00 0.00 O ATOM 163 CB ARG A 14 0.741 -8.432 -6.997 1.00 0.00 C ATOM 164 CG ARG A 14 1.123 -9.136 -5.704 1.00 0.00 C ATOM 165 CD ARG A 14 1.117 -10.647 -5.870 1.00 0.00 C ATOM 166 NE ARG A 14 1.223 -11.339 -4.588 1.00 0.00 N ATOM 167 CZ ARG A 14 1.535 -12.624 -4.470 1.00 0.00 C ATOM 168 NH1 ARG A 14 1.772 -13.354 -5.551 1.00 0.00 N ATOM 169 NH2 ARG A 14 1.612 -13.182 -3.268 1.00 0.00 N ATOM 0 H ARG A 14 -0.000 -6.391 -8.781 1.00 0.00 H new ATOM 0 HA ARG A 14 0.446 -6.628 -5.867 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.246 -8.774 -7.309 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.442 -8.723 -7.780 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.113 -8.807 -5.388 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.427 -8.853 -4.915 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.199 -10.953 -6.372 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.946 -10.944 -6.512 1.00 0.00 H new ATOM 0 HE ARG A 14 1.048 -10.806 -3.736 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.715 -12.929 -6.476 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.012 -14.341 -5.457 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.431 -12.623 -2.434 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.852 -14.169 -3.179 1.00 0.00 H new ATOM 183 N CYS A 15 2.726 -5.741 -6.161 1.00 0.00 N ATOM 184 CA CYS A 15 4.058 -5.165 -6.305 1.00 0.00 C ATOM 185 C CYS A 15 5.029 -6.181 -6.900 1.00 0.00 C ATOM 186 O CYS A 15 4.821 -7.389 -6.795 1.00 0.00 O ATOM 187 CB CYS A 15 4.576 -4.681 -4.949 1.00 0.00 C ATOM 188 SG CYS A 15 6.370 -4.363 -4.910 1.00 0.00 S ATOM 0 H CYS A 15 2.318 -5.633 -5.232 1.00 0.00 H new ATOM 0 HA CYS A 15 3.988 -4.315 -6.984 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.049 -3.766 -4.676 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.333 -5.427 -4.192 1.00 0.00 H new ATOM 193 N GLY A 16 6.090 -5.681 -7.525 1.00 0.00 N ATOM 194 CA GLY A 16 7.077 -6.558 -8.127 1.00 0.00 C ATOM 195 C GLY A 16 8.315 -6.716 -7.266 1.00 0.00 C ATOM 196 O GLY A 16 8.935 -7.779 -7.250 1.00 0.00 O ATOM 0 H GLY A 16 6.284 -4.685 -7.625 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.631 -7.537 -8.300 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.364 -6.162 -9.101 1.00 0.00 H new ATOM 200 N GLU A 17 8.675 -5.656 -6.550 1.00 0.00 N ATOM 201 CA GLU A 17 9.848 -5.683 -5.684 1.00 0.00 C ATOM 202 C GLU A 17 9.691 -6.730 -4.586 1.00 0.00 C ATOM 203 O GLU A 17 10.398 -7.738 -4.566 1.00 0.00 O ATOM 204 CB GLU A 17 10.081 -4.305 -5.061 1.00 0.00 C ATOM 205 CG GLU A 17 11.508 -4.084 -4.589 1.00 0.00 C ATOM 206 CD GLU A 17 11.909 -5.035 -3.478 1.00 0.00 C ATOM 207 OE1 GLU A 17 11.126 -5.192 -2.519 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.008 -5.622 -3.569 1.00 0.00 O ATOM 0 H GLU A 17 8.172 -4.769 -6.552 1.00 0.00 H new ATOM 0 HA GLU A 17 10.711 -5.949 -6.294 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.826 -3.537 -5.792 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.404 -4.178 -4.216 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.189 -4.208 -5.431 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.616 -3.057 -4.240 1.00 0.00 H new ATOM 215 N CYS A 18 8.758 -6.485 -3.672 1.00 0.00 N ATOM 216 CA CYS A 18 8.506 -7.404 -2.569 1.00 0.00 C ATOM 217 C CYS A 18 7.416 -8.408 -2.935 1.00 0.00 C ATOM 218 O CYS A 18 7.535 -9.600 -2.654 1.00 0.00 O ATOM 219 CB CYS A 18 8.100 -6.629 -1.314 1.00 0.00 C ATOM 220 SG CYS A 18 6.573 -5.655 -1.503 1.00 0.00 S ATOM 0 H CYS A 18 8.163 -5.656 -3.674 1.00 0.00 H new ATOM 0 HA CYS A 18 9.427 -7.951 -2.368 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.970 -7.333 -0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.913 -5.959 -1.035 1.00 0.00 H new ATOM 225 N GLY A 19 6.353 -7.916 -3.565 1.00 0.00 N ATOM 226 CA GLY A 19 5.258 -8.782 -3.959 1.00 0.00 C ATOM 227 C GLY A 19 3.962 -8.435 -3.255 1.00 0.00 C ATOM 228 O GLY A 19 3.033 -9.242 -3.212 1.00 0.00 O ATOM 0 H GLY A 19 6.231 -6.933 -3.809 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.113 -8.711 -5.037 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.521 -9.817 -3.740 1.00 0.00 H new ATOM 232 N LYS A 20 3.896 -7.229 -2.699 1.00 0.00 N ATOM 233 CA LYS A 20 2.705 -6.776 -1.993 1.00 0.00 C ATOM 234 C LYS A 20 1.499 -6.740 -2.926 1.00 0.00 C ATOM 235 O LYS A 20 1.584 -7.155 -4.081 1.00 0.00 O ATOM 236 CB LYS A 20 2.940 -5.387 -1.393 1.00 0.00 C ATOM 237 CG LYS A 20 3.431 -5.421 0.044 1.00 0.00 C ATOM 238 CD LYS A 20 3.011 -4.175 0.806 1.00 0.00 C ATOM 239 CE LYS A 20 3.190 -4.352 2.306 1.00 0.00 C ATOM 240 NZ LYS A 20 2.226 -5.339 2.867 1.00 0.00 N ATOM 0 H LYS A 20 4.655 -6.548 -2.725 1.00 0.00 H new ATOM 0 HA LYS A 20 2.499 -7.483 -1.189 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.668 -4.855 -2.005 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.011 -4.819 -1.437 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.035 -6.305 0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.518 -5.507 0.056 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.601 -3.323 0.466 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.968 -3.948 0.587 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.208 -4.680 2.514 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.057 -3.391 2.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.150 -5.204 3.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.293 -5.200 2.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.561 -6.303 2.668 1.00 0.00 H new ATOM 254 N ALA A 21 0.377 -6.240 -2.418 1.00 0.00 N ATOM 255 CA ALA A 21 -0.844 -6.147 -3.208 1.00 0.00 C ATOM 256 C ALA A 21 -1.720 -4.993 -2.731 1.00 0.00 C ATOM 257 O ALA A 21 -1.587 -4.526 -1.599 1.00 0.00 O ATOM 258 CB ALA A 21 -1.615 -7.457 -3.145 1.00 0.00 C ATOM 0 H ALA A 21 0.289 -5.893 -1.463 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.563 -5.953 -4.243 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.525 -7.373 -3.740 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.996 -8.263 -3.540 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.877 -7.675 -2.110 1.00 0.00 H new ATOM 264 N PHE A 22 -2.615 -4.537 -3.601 1.00 0.00 N ATOM 265 CA PHE A 22 -3.512 -3.436 -3.268 1.00 0.00 C ATOM 266 C PHE A 22 -4.733 -3.434 -4.183 1.00 0.00 C ATOM 267 O PHE A 22 -4.623 -3.688 -5.382 1.00 0.00 O ATOM 268 CB PHE A 22 -2.775 -2.099 -3.379 1.00 0.00 C ATOM 269 CG PHE A 22 -1.493 -2.054 -2.597 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.337 -2.624 -3.104 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.446 -1.443 -1.354 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.844 -2.584 -2.388 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.267 -1.400 -0.633 1.00 0.00 C ATOM 274 CZ PHE A 22 0.879 -1.972 -1.150 1.00 0.00 C ATOM 0 H PHE A 22 -2.739 -4.912 -4.541 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.850 -3.573 -2.241 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.558 -1.899 -4.428 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.432 -1.301 -3.031 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.359 -3.105 -4.070 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.340 -0.996 -0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.739 -3.031 -2.796 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.242 -0.919 0.334 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.800 -1.941 -0.588 1.00 0.00 H new ATOM 284 N ALA A 23 -5.895 -3.146 -3.608 1.00 0.00 N ATOM 285 CA ALA A 23 -7.137 -3.109 -4.370 1.00 0.00 C ATOM 286 C ALA A 23 -7.090 -2.028 -5.445 1.00 0.00 C ATOM 287 O ALA A 23 -7.631 -2.202 -6.536 1.00 0.00 O ATOM 288 CB ALA A 23 -8.320 -2.882 -3.441 1.00 0.00 C ATOM 0 H ALA A 23 -6.003 -2.935 -2.616 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.259 -4.072 -4.866 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.241 -2.857 -4.024 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.373 -3.693 -2.714 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.195 -1.934 -2.918 1.00 0.00 H new ATOM 294 N GLN A 24 -6.440 -0.913 -5.127 1.00 0.00 N ATOM 295 CA GLN A 24 -6.324 0.196 -6.066 1.00 0.00 C ATOM 296 C GLN A 24 -4.860 0.514 -6.355 1.00 0.00 C ATOM 297 O GLN A 24 -3.972 0.166 -5.577 1.00 0.00 O ATOM 298 CB GLN A 24 -7.028 1.436 -5.513 1.00 0.00 C ATOM 299 CG GLN A 24 -8.516 1.479 -5.820 1.00 0.00 C ATOM 300 CD GLN A 24 -9.297 2.300 -4.813 1.00 0.00 C ATOM 301 OE1 GLN A 24 -9.745 3.407 -5.111 1.00 0.00 O ATOM 302 NE2 GLN A 24 -9.464 1.760 -3.611 1.00 0.00 N ATOM 0 H GLN A 24 -5.986 -0.754 -4.227 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.804 -0.099 -6.999 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.887 1.472 -4.433 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.555 2.327 -5.926 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.665 1.895 -6.816 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.909 0.462 -5.837 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.075 0.839 -3.407 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.981 2.266 -2.892 1.00 0.00 H new ATOM 311 N LYS A 25 -4.615 1.178 -7.480 1.00 0.00 N ATOM 312 CA LYS A 25 -3.260 1.545 -7.872 1.00 0.00 C ATOM 313 C LYS A 25 -2.698 2.622 -6.950 1.00 0.00 C ATOM 314 O LYS A 25 -1.615 2.468 -6.386 1.00 0.00 O ATOM 315 CB LYS A 25 -3.242 2.039 -9.321 1.00 0.00 C ATOM 316 CG LYS A 25 -3.008 0.935 -10.337 1.00 0.00 C ATOM 317 CD LYS A 25 -1.583 0.410 -10.272 1.00 0.00 C ATOM 318 CE LYS A 25 -0.568 1.538 -10.378 1.00 0.00 C ATOM 319 NZ LYS A 25 0.740 1.059 -10.903 1.00 0.00 N ATOM 0 H LYS A 25 -5.338 1.473 -8.136 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.633 0.658 -7.789 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.191 2.529 -9.541 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.462 2.792 -9.429 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.706 0.118 -10.155 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.212 1.312 -11.339 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.435 -0.128 -9.335 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.420 -0.304 -11.079 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.958 2.318 -11.032 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.422 1.989 -9.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.404 1.857 -10.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.125 0.333 -10.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.606 0.652 -11.850 1.00 0.00 H new ATOM 333 N ALA A 26 -3.443 3.712 -6.799 1.00 0.00 N ATOM 334 CA ALA A 26 -3.021 4.813 -5.942 1.00 0.00 C ATOM 335 C ALA A 26 -2.420 4.296 -4.639 1.00 0.00 C ATOM 336 O ALA A 26 -1.523 4.915 -4.070 1.00 0.00 O ATOM 337 CB ALA A 26 -4.195 5.737 -5.653 1.00 0.00 C ATOM 0 H ALA A 26 -4.342 3.856 -7.259 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.251 5.376 -6.469 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.865 6.555 -5.012 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.578 6.142 -6.590 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.984 5.177 -5.150 1.00 0.00 H new ATOM 343 N ASN A 27 -2.922 3.157 -4.173 1.00 0.00 N ATOM 344 CA ASN A 27 -2.435 2.557 -2.936 1.00 0.00 C ATOM 345 C ASN A 27 -1.115 1.828 -3.168 1.00 0.00 C ATOM 346 O ASN A 27 -0.250 1.792 -2.292 1.00 0.00 O ATOM 347 CB ASN A 27 -3.474 1.586 -2.372 1.00 0.00 C ATOM 348 CG ASN A 27 -3.182 1.197 -0.935 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.147 1.564 -0.379 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.097 0.451 -0.327 1.00 0.00 N ATOM 0 H ASN A 27 -3.665 2.631 -4.633 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.266 3.357 -2.215 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.462 2.043 -2.428 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.502 0.689 -2.990 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.956 0.159 0.640 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.940 0.170 -0.827 1.00 0.00 H new ATOM 357 N LEU A 28 -0.966 1.249 -4.354 1.00 0.00 N ATOM 358 CA LEU A 28 0.249 0.521 -4.704 1.00 0.00 C ATOM 359 C LEU A 28 1.369 1.483 -5.086 1.00 0.00 C ATOM 360 O LEU A 28 2.474 1.414 -4.545 1.00 0.00 O ATOM 361 CB LEU A 28 -0.025 -0.445 -5.857 1.00 0.00 C ATOM 362 CG LEU A 28 1.193 -0.878 -6.674 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.105 -1.767 -5.843 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.757 -1.596 -7.943 1.00 0.00 C ATOM 0 H LEU A 28 -1.672 1.269 -5.090 1.00 0.00 H new ATOM 0 HA LEU A 28 0.566 -0.048 -3.830 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.501 -1.338 -5.451 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.743 0.021 -6.532 1.00 0.00 H new ATOM 0 HG LEU A 28 1.751 0.014 -6.959 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.966 -2.065 -6.441 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.446 -1.219 -4.965 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.558 -2.655 -5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.637 -1.897 -8.512 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.176 -2.480 -7.680 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.145 -0.927 -8.548 1.00 0.00 H new ATOM 376 N THR A 29 1.077 2.382 -6.021 1.00 0.00 N ATOM 377 CA THR A 29 2.059 3.359 -6.475 1.00 0.00 C ATOM 378 C THR A 29 2.731 4.052 -5.295 1.00 0.00 C ATOM 379 O THR A 29 3.940 4.281 -5.306 1.00 0.00 O ATOM 380 CB THR A 29 1.413 4.424 -7.382 1.00 0.00 C ATOM 381 OG1 THR A 29 0.987 3.827 -8.611 1.00 0.00 O ATOM 382 CG2 THR A 29 2.391 5.552 -7.672 1.00 0.00 C ATOM 0 H THR A 29 0.168 2.454 -6.479 1.00 0.00 H new ATOM 0 HA THR A 29 2.809 2.812 -7.046 1.00 0.00 H new ATOM 0 HB THR A 29 0.549 4.838 -6.862 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.576 4.510 -9.181 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.913 6.292 -8.314 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.691 6.023 -6.736 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.271 5.150 -8.174 1.00 0.00 H new ATOM 390 N GLN A 30 1.940 4.382 -4.280 1.00 0.00 N ATOM 391 CA GLN A 30 2.460 5.050 -3.092 1.00 0.00 C ATOM 392 C GLN A 30 3.352 4.110 -2.287 1.00 0.00 C ATOM 393 O GLN A 30 4.220 4.555 -1.535 1.00 0.00 O ATOM 394 CB GLN A 30 1.310 5.554 -2.219 1.00 0.00 C ATOM 395 CG GLN A 30 0.598 4.450 -1.454 1.00 0.00 C ATOM 396 CD GLN A 30 -0.131 4.965 -0.229 1.00 0.00 C ATOM 397 OE1 GLN A 30 -0.810 5.991 -0.282 1.00 0.00 O ATOM 398 NE2 GLN A 30 0.006 4.255 0.884 1.00 0.00 N ATOM 0 H GLN A 30 0.937 4.198 -4.256 1.00 0.00 H new ATOM 0 HA GLN A 30 3.059 5.901 -3.417 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.697 6.285 -1.509 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.587 6.073 -2.849 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.114 3.956 -2.115 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.325 3.697 -1.150 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.578 3.411 0.883 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.461 4.554 1.740 1.00 0.00 H new ATOM 407 N HIS A 31 3.132 2.809 -2.449 1.00 0.00 N ATOM 408 CA HIS A 31 3.916 1.807 -1.736 1.00 0.00 C ATOM 409 C HIS A 31 5.291 1.638 -2.375 1.00 0.00 C ATOM 410 O HIS A 31 6.304 1.575 -1.680 1.00 0.00 O ATOM 411 CB HIS A 31 3.179 0.467 -1.723 1.00 0.00 C ATOM 412 CG HIS A 31 4.092 -0.719 -1.709 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.570 -1.288 -0.547 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.615 -1.446 -2.725 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.348 -2.312 -0.849 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.392 -2.430 -2.164 1.00 0.00 N ATOM 0 H HIS A 31 2.418 2.424 -3.067 1.00 0.00 H new ATOM 0 HA HIS A 31 4.051 2.149 -0.710 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.531 0.427 -0.847 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.534 0.408 -2.600 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.356 -0.968 0.398 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.452 -1.282 -3.780 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.861 -2.945 -0.141 1.00 0.00 H new ATOM 424 N GLN A 32 5.317 1.565 -3.702 1.00 0.00 N ATOM 425 CA GLN A 32 6.567 1.401 -4.434 1.00 0.00 C ATOM 426 C GLN A 32 7.596 2.436 -3.990 1.00 0.00 C ATOM 427 O GLN A 32 8.797 2.164 -3.974 1.00 0.00 O ATOM 428 CB GLN A 32 6.322 1.522 -5.939 1.00 0.00 C ATOM 429 CG GLN A 32 5.152 0.686 -6.433 1.00 0.00 C ATOM 430 CD GLN A 32 5.189 0.460 -7.931 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.057 0.985 -8.629 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.244 -0.326 -8.435 1.00 0.00 N ATOM 0 H GLN A 32 4.487 1.617 -4.292 1.00 0.00 H new ATOM 0 HA GLN A 32 6.959 0.407 -4.216 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.141 2.568 -6.186 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.224 1.220 -6.471 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.158 -0.278 -5.924 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.218 1.181 -6.167 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.544 -0.741 -7.820 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.219 -0.515 -9.437 1.00 0.00 H new ATOM 441 N ARG A 33 7.118 3.622 -3.630 1.00 0.00 N ATOM 442 CA ARG A 33 7.997 4.698 -3.188 1.00 0.00 C ATOM 443 C ARG A 33 8.990 4.195 -2.144 1.00 0.00 C ATOM 444 O ARG A 33 10.077 4.752 -1.988 1.00 0.00 O ATOM 445 CB ARG A 33 7.175 5.852 -2.611 1.00 0.00 C ATOM 446 CG ARG A 33 5.977 6.234 -3.465 1.00 0.00 C ATOM 447 CD ARG A 33 5.524 7.658 -3.184 1.00 0.00 C ATOM 448 NE ARG A 33 4.525 7.715 -2.121 1.00 0.00 N ATOM 449 CZ ARG A 33 4.826 7.701 -0.827 1.00 0.00 C ATOM 450 NH1 ARG A 33 6.092 7.633 -0.439 1.00 0.00 N ATOM 451 NH2 ARG A 33 3.861 7.756 0.081 1.00 0.00 N ATOM 0 H ARG A 33 6.127 3.863 -3.636 1.00 0.00 H new ATOM 0 HA ARG A 33 8.556 5.055 -4.053 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.827 5.577 -1.615 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.820 6.723 -2.494 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.234 6.134 -4.520 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.155 5.545 -3.270 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.386 8.264 -2.904 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.110 8.093 -4.094 1.00 0.00 H new ATOM 0 HE ARG A 33 3.542 7.769 -2.386 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.837 7.591 -1.134 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.321 7.622 0.555 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.886 7.809 -0.214 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.094 7.745 1.074 1.00 0.00 H new ATOM 465 N ILE A 34 8.608 3.139 -1.433 1.00 0.00 N ATOM 466 CA ILE A 34 9.465 2.561 -0.405 1.00 0.00 C ATOM 467 C ILE A 34 10.704 1.919 -1.020 1.00 0.00 C ATOM 468 O ILE A 34 11.802 2.009 -0.469 1.00 0.00 O ATOM 469 CB ILE A 34 8.713 1.506 0.427 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.626 0.185 -0.342 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.322 2.007 0.786 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.939 -0.919 0.430 1.00 0.00 C ATOM 0 H ILE A 34 7.711 2.667 -1.550 1.00 0.00 H new ATOM 0 HA ILE A 34 9.769 3.378 0.249 1.00 0.00 H new ATOM 0 HB ILE A 34 9.266 1.332 1.350 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.090 0.352 -1.276 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.633 -0.139 -0.606 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.803 1.250 1.374 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.405 2.925 1.368 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.760 2.206 -0.127 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.913 -1.825 -0.176 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.487 -1.114 1.352 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.920 -0.615 0.671 1.00 0.00 H new ATOM 484 N HIS A 35 10.521 1.270 -2.166 1.00 0.00 N ATOM 485 CA HIS A 35 11.625 0.614 -2.858 1.00 0.00 C ATOM 486 C HIS A 35 12.453 1.627 -3.642 1.00 0.00 C ATOM 487 O HIS A 35 13.680 1.661 -3.533 1.00 0.00 O ATOM 488 CB HIS A 35 11.094 -0.467 -3.799 1.00 0.00 C ATOM 489 CG HIS A 35 10.205 -1.466 -3.125 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.625 -2.260 -2.079 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.912 -1.795 -3.351 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.628 -3.037 -1.692 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.577 -2.774 -2.448 1.00 0.00 N ATOM 0 H HIS A 35 9.619 1.184 -2.635 1.00 0.00 H new ATOM 0 HA HIS A 35 12.266 0.149 -2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.543 0.008 -4.610 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.937 -0.990 -4.250 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.559 -2.250 -1.668 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.264 -1.367 -4.102 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.666 -3.763 -0.894 1.00 0.00 H new ATOM 501 N THR A 36 11.776 2.452 -4.435 1.00 0.00 N ATOM 502 CA THR A 36 12.448 3.464 -5.239 1.00 0.00 C ATOM 503 C THR A 36 12.994 4.588 -4.365 1.00 0.00 C ATOM 504 O THR A 36 12.489 4.837 -3.271 1.00 0.00 O ATOM 505 CB THR A 36 11.500 4.064 -6.294 1.00 0.00 C ATOM 506 OG1 THR A 36 10.394 4.706 -5.651 1.00 0.00 O ATOM 507 CG2 THR A 36 10.989 2.986 -7.238 1.00 0.00 C ATOM 0 H THR A 36 10.761 2.438 -4.537 1.00 0.00 H new ATOM 0 HA THR A 36 13.275 2.967 -5.745 1.00 0.00 H new ATOM 0 HB THR A 36 12.058 4.799 -6.875 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.797 5.086 -6.329 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.321 3.434 -7.974 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.832 2.520 -7.748 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.447 2.231 -6.669 1.00 0.00 H new ATOM 515 N GLY A 37 14.028 5.264 -4.855 1.00 0.00 N ATOM 516 CA GLY A 37 14.625 6.354 -4.105 1.00 0.00 C ATOM 517 C GLY A 37 15.339 7.349 -4.998 1.00 0.00 C ATOM 518 O GLY A 37 15.016 8.536 -4.996 1.00 0.00 O ATOM 0 H GLY A 37 14.463 5.077 -5.758 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.849 6.870 -3.539 1.00 0.00 H new ATOM 0 HA3 GLY A 37 15.331 5.949 -3.381 1.00 0.00 H new ATOM 522 N GLU A 38 16.314 6.864 -5.761 1.00 0.00 N ATOM 523 CA GLU A 38 17.077 7.721 -6.661 1.00 0.00 C ATOM 524 C GLU A 38 17.978 8.669 -5.874 1.00 0.00 C ATOM 525 O GLU A 38 18.098 9.849 -6.206 1.00 0.00 O ATOM 526 CB GLU A 38 16.133 8.524 -7.558 1.00 0.00 C ATOM 527 CG GLU A 38 16.723 8.855 -8.919 1.00 0.00 C ATOM 528 CD GLU A 38 15.691 9.408 -9.883 1.00 0.00 C ATOM 529 OE1 GLU A 38 14.969 10.353 -9.500 1.00 0.00 O ATOM 530 OE2 GLU A 38 15.606 8.897 -11.019 1.00 0.00 O ATOM 0 H GLU A 38 16.594 5.883 -5.774 1.00 0.00 H new ATOM 0 HA GLU A 38 17.704 7.084 -7.284 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.211 7.960 -7.698 1.00 0.00 H new ATOM 0 HB3 GLU A 38 15.865 9.452 -7.052 1.00 0.00 H new ATOM 0 HG2 GLU A 38 17.526 9.582 -8.796 1.00 0.00 H new ATOM 0 HG3 GLU A 38 17.169 7.957 -9.346 1.00 0.00 H new ATOM 537 N LYS A 39 18.611 8.144 -4.830 1.00 0.00 N ATOM 538 CA LYS A 39 19.502 8.941 -3.996 1.00 0.00 C ATOM 539 C LYS A 39 20.914 8.963 -4.574 1.00 0.00 C ATOM 540 O LYS A 39 21.369 8.005 -5.198 1.00 0.00 O ATOM 541 CB LYS A 39 19.532 8.385 -2.570 1.00 0.00 C ATOM 542 CG LYS A 39 18.203 8.502 -1.844 1.00 0.00 C ATOM 543 CD LYS A 39 17.270 7.358 -2.201 1.00 0.00 C ATOM 544 CE LYS A 39 16.158 7.204 -1.174 1.00 0.00 C ATOM 545 NZ LYS A 39 15.256 8.389 -1.152 1.00 0.00 N ATOM 0 H LYS A 39 18.523 7.170 -4.542 1.00 0.00 H new ATOM 0 HA LYS A 39 19.121 9.962 -3.974 1.00 0.00 H new ATOM 0 HB2 LYS A 39 19.827 7.336 -2.604 1.00 0.00 H new ATOM 0 HB3 LYS A 39 20.296 8.913 -1.999 1.00 0.00 H new ATOM 0 HG2 LYS A 39 18.375 8.510 -0.768 1.00 0.00 H new ATOM 0 HG3 LYS A 39 17.731 9.451 -2.099 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.836 7.535 -3.185 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.838 6.430 -2.265 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.577 6.309 -1.399 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.594 7.061 -0.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.492 8.231 -0.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.799 9.233 -0.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.846 8.531 -2.097 1.00 0.00 H new ATOM 559 N PRO A 40 21.624 10.081 -4.361 1.00 0.00 N ATOM 560 CA PRO A 40 22.995 10.253 -4.851 1.00 0.00 C ATOM 561 C PRO A 40 23.990 9.363 -4.114 1.00 0.00 C ATOM 562 O PRO A 40 24.381 9.655 -2.984 1.00 0.00 O ATOM 563 CB PRO A 40 23.288 11.729 -4.571 1.00 0.00 C ATOM 564 CG PRO A 40 22.387 12.087 -3.440 1.00 0.00 C ATOM 565 CD PRO A 40 21.144 11.262 -3.624 1.00 0.00 C ATOM 0 HA PRO A 40 23.091 9.977 -5.901 1.00 0.00 H new ATOM 0 HB2 PRO A 40 24.334 11.882 -4.307 1.00 0.00 H new ATOM 0 HB3 PRO A 40 23.087 12.345 -5.447 1.00 0.00 H new ATOM 0 HG2 PRO A 40 22.860 11.872 -2.482 1.00 0.00 H new ATOM 0 HG3 PRO A 40 22.154 13.152 -3.449 1.00 0.00 H new ATOM 0 HD2 PRO A 40 20.700 10.986 -2.668 1.00 0.00 H new ATOM 0 HD3 PRO A 40 20.382 11.803 -4.185 1.00 0.00 H new ATOM 573 N SER A 41 24.396 8.276 -4.762 1.00 0.00 N ATOM 574 CA SER A 41 25.344 7.341 -4.166 1.00 0.00 C ATOM 575 C SER A 41 26.770 7.874 -4.270 1.00 0.00 C ATOM 576 O SER A 41 27.166 8.426 -5.295 1.00 0.00 O ATOM 577 CB SER A 41 25.246 5.977 -4.852 1.00 0.00 C ATOM 578 OG SER A 41 25.820 4.960 -4.048 1.00 0.00 O ATOM 0 H SER A 41 24.084 8.021 -5.699 1.00 0.00 H new ATOM 0 HA SER A 41 25.092 7.228 -3.111 1.00 0.00 H new ATOM 0 HB2 SER A 41 24.201 5.741 -5.052 1.00 0.00 H new ATOM 0 HB3 SER A 41 25.754 6.014 -5.816 1.00 0.00 H new ATOM 0 HG SER A 41 25.743 4.098 -4.507 1.00 0.00 H new ATOM 584 N GLY A 42 27.538 7.703 -3.198 1.00 0.00 N ATOM 585 CA GLY A 42 28.911 8.171 -3.187 1.00 0.00 C ATOM 586 C GLY A 42 29.911 7.039 -3.318 1.00 0.00 C ATOM 587 O GLY A 42 30.237 6.595 -4.420 1.00 0.00 O ATOM 0 H GLY A 42 27.233 7.249 -2.337 1.00 0.00 H new ATOM 0 HA2 GLY A 42 29.057 8.877 -4.004 1.00 0.00 H new ATOM 0 HA3 GLY A 42 29.099 8.713 -2.260 1.00 0.00 H new ATOM 591 N PRO A 43 30.417 6.555 -2.174 1.00 0.00 N ATOM 592 CA PRO A 43 31.394 5.463 -2.141 1.00 0.00 C ATOM 593 C PRO A 43 30.785 4.127 -2.550 1.00 0.00 C ATOM 594 O PRO A 43 29.613 3.861 -2.284 1.00 0.00 O ATOM 595 CB PRO A 43 31.832 5.424 -0.674 1.00 0.00 C ATOM 596 CG PRO A 43 30.684 6.002 0.079 1.00 0.00 C ATOM 597 CD PRO A 43 30.074 7.037 -0.826 1.00 0.00 C ATOM 0 HA PRO A 43 32.213 5.628 -2.841 1.00 0.00 H new ATOM 0 HB2 PRO A 43 32.044 4.405 -0.351 1.00 0.00 H new ATOM 0 HB3 PRO A 43 32.741 6.004 -0.517 1.00 0.00 H new ATOM 0 HG2 PRO A 43 29.958 5.231 0.335 1.00 0.00 H new ATOM 0 HG3 PRO A 43 31.017 6.450 1.015 1.00 0.00 H new ATOM 0 HD2 PRO A 43 28.995 7.107 -0.687 1.00 0.00 H new ATOM 0 HD3 PRO A 43 30.485 8.029 -0.637 1.00 0.00 H new ATOM 605 N SER A 44 31.587 3.290 -3.200 1.00 0.00 N ATOM 606 CA SER A 44 31.125 1.982 -3.649 1.00 0.00 C ATOM 607 C SER A 44 30.474 1.212 -2.504 1.00 0.00 C ATOM 608 O SER A 44 31.158 0.698 -1.619 1.00 0.00 O ATOM 609 CB SER A 44 32.291 1.175 -4.223 1.00 0.00 C ATOM 610 OG SER A 44 32.695 1.687 -5.481 1.00 0.00 O ATOM 0 H SER A 44 32.560 3.494 -3.427 1.00 0.00 H new ATOM 0 HA SER A 44 30.380 2.136 -4.429 1.00 0.00 H new ATOM 0 HB2 SER A 44 33.131 1.201 -3.529 1.00 0.00 H new ATOM 0 HB3 SER A 44 31.997 0.131 -4.329 1.00 0.00 H new ATOM 0 HG SER A 44 33.442 1.155 -5.826 1.00 0.00 H new ATOM 616 N SER A 45 29.147 1.138 -2.528 1.00 0.00 N ATOM 617 CA SER A 45 28.402 0.435 -1.490 1.00 0.00 C ATOM 618 C SER A 45 28.966 -0.965 -1.271 1.00 0.00 C ATOM 619 O SER A 45 29.371 -1.639 -2.217 1.00 0.00 O ATOM 620 CB SER A 45 26.921 0.348 -1.866 1.00 0.00 C ATOM 621 OG SER A 45 26.734 -0.458 -3.016 1.00 0.00 O ATOM 0 H SER A 45 28.566 1.556 -3.255 1.00 0.00 H new ATOM 0 HA SER A 45 28.501 0.997 -0.561 1.00 0.00 H new ATOM 0 HB2 SER A 45 26.354 -0.066 -1.032 1.00 0.00 H new ATOM 0 HB3 SER A 45 26.530 1.348 -2.052 1.00 0.00 H new ATOM 0 HG SER A 45 25.780 -0.499 -3.235 1.00 0.00 H new ATOM 627 N GLY A 46 28.988 -1.398 -0.013 1.00 0.00 N ATOM 628 CA GLY A 46 29.503 -2.715 0.309 1.00 0.00 C ATOM 629 C GLY A 46 29.203 -3.121 1.739 1.00 0.00 C ATOM 630 O GLY A 46 28.960 -2.249 2.571 1.00 0.00 O ATOM 0 H GLY A 46 28.658 -0.859 0.788 1.00 0.00 H new ATOM 0 HA2 GLY A 46 29.070 -3.448 -0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 46 30.581 -2.729 0.149 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 200 6.857 -3.769 -2.688 1.00 0.00 ZN