USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 315 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+ 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 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 11 LYS NZ :NH3+ -178:sc= 1.18 (180deg=1.17) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0451 USER MOD Single : A 17 GLN : amide:sc= -0.0599 K(o=-0.06,f=-1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.0161) USER MOD Single : A 26 SER OG : rot 180:sc= -0.362 USER MOD Single : A 27 GLN : amide:sc= -0.0115 K(o=-0.011,f=-1.2) USER MOD Single : A 32 GLN : amide:sc= -0.814 K(o=-0.81,f=-1.8) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 6:sc= 1.25 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 19.187 2.743 -13.245 1.00 0.00 N ATOM 2 CA GLY A 1 18.531 4.024 -13.062 1.00 0.00 C ATOM 3 C GLY A 1 17.429 4.261 -14.075 1.00 0.00 C ATOM 4 O GLY A 1 17.660 4.189 -15.282 1.00 0.00 O ATOM 0 H1 GLY A 1 19.932 2.629 -12.528 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.489 1.978 -13.144 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.610 2.702 -14.194 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.113 4.074 -12.057 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.270 4.822 -13.140 1.00 0.00 H new ATOM 8 N SER A 2 16.227 4.544 -13.584 1.00 0.00 N ATOM 9 CA SER A 2 15.083 4.788 -14.455 1.00 0.00 C ATOM 10 C SER A 2 15.006 6.259 -14.852 1.00 0.00 C ATOM 11 O SER A 2 15.807 7.077 -14.402 1.00 0.00 O ATOM 12 CB SER A 2 13.787 4.366 -13.760 1.00 0.00 C ATOM 13 OG SER A 2 13.716 2.957 -13.624 1.00 0.00 O ATOM 0 H SER A 2 16.020 4.610 -12.587 1.00 0.00 H new ATOM 0 HA SER A 2 15.212 4.193 -15.359 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.730 4.833 -12.777 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.931 4.723 -14.333 1.00 0.00 H new ATOM 0 HG SER A 2 12.879 2.713 -13.175 1.00 0.00 H new ATOM 19 N SER A 3 14.034 6.587 -15.697 1.00 0.00 N ATOM 20 CA SER A 3 13.852 7.958 -16.158 1.00 0.00 C ATOM 21 C SER A 3 13.739 8.918 -14.978 1.00 0.00 C ATOM 22 O SER A 3 13.602 8.495 -13.831 1.00 0.00 O ATOM 23 CB SER A 3 12.604 8.062 -17.036 1.00 0.00 C ATOM 24 OG SER A 3 11.428 8.109 -16.247 1.00 0.00 O ATOM 0 H SER A 3 13.360 5.922 -16.076 1.00 0.00 H new ATOM 0 HA SER A 3 14.726 8.236 -16.747 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.665 8.956 -17.656 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.559 7.208 -17.712 1.00 0.00 H new ATOM 0 HG SER A 3 10.644 8.177 -16.832 1.00 0.00 H new ATOM 30 N GLY A 4 13.798 10.214 -15.269 1.00 0.00 N ATOM 31 CA GLY A 4 13.700 11.215 -14.222 1.00 0.00 C ATOM 32 C GLY A 4 12.342 11.885 -14.186 1.00 0.00 C ATOM 33 O GLY A 4 11.385 11.335 -13.639 1.00 0.00 O ATOM 0 H GLY A 4 13.912 10.589 -16.211 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.897 10.748 -13.257 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.471 11.971 -14.373 1.00 0.00 H new ATOM 37 N SER A 5 12.256 13.077 -14.767 1.00 0.00 N ATOM 38 CA SER A 5 11.005 13.826 -14.794 1.00 0.00 C ATOM 39 C SER A 5 10.035 13.229 -15.809 1.00 0.00 C ATOM 40 O SER A 5 10.080 13.558 -16.994 1.00 0.00 O ATOM 41 CB SER A 5 11.272 15.295 -15.129 1.00 0.00 C ATOM 42 OG SER A 5 12.049 15.916 -14.120 1.00 0.00 O ATOM 0 H SER A 5 13.038 13.545 -15.225 1.00 0.00 H new ATOM 0 HA SER A 5 10.552 13.763 -13.805 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.790 15.365 -16.085 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.325 15.824 -15.240 1.00 0.00 H new ATOM 0 HG SER A 5 12.207 16.853 -14.359 1.00 0.00 H new ATOM 48 N SER A 6 9.160 12.349 -15.335 1.00 0.00 N ATOM 49 CA SER A 6 8.181 11.702 -16.201 1.00 0.00 C ATOM 50 C SER A 6 6.789 11.751 -15.579 1.00 0.00 C ATOM 51 O SER A 6 6.599 11.379 -14.422 1.00 0.00 O ATOM 52 CB SER A 6 8.583 10.249 -16.464 1.00 0.00 C ATOM 53 OG SER A 6 7.839 9.701 -17.538 1.00 0.00 O ATOM 0 H SER A 6 9.109 12.067 -14.356 1.00 0.00 H new ATOM 0 HA SER A 6 8.157 12.242 -17.147 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.648 10.198 -16.692 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.421 9.655 -15.565 1.00 0.00 H new ATOM 0 HG SER A 6 8.115 8.773 -17.687 1.00 0.00 H new ATOM 59 N GLY A 7 5.816 12.216 -16.358 1.00 0.00 N ATOM 60 CA GLY A 7 4.453 12.306 -15.868 1.00 0.00 C ATOM 61 C GLY A 7 4.088 13.710 -15.426 1.00 0.00 C ATOM 62 O GLY A 7 4.719 14.271 -14.530 1.00 0.00 O ATOM 0 H GLY A 7 5.948 12.532 -17.319 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.766 11.985 -16.651 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.325 11.620 -15.031 1.00 0.00 H new ATOM 66 N THR A 8 3.066 14.280 -16.057 1.00 0.00 N ATOM 67 CA THR A 8 2.620 15.628 -15.726 1.00 0.00 C ATOM 68 C THR A 8 1.344 15.595 -14.893 1.00 0.00 C ATOM 69 O THR A 8 0.333 15.030 -15.309 1.00 0.00 O ATOM 70 CB THR A 8 2.369 16.464 -16.995 1.00 0.00 C ATOM 71 OG1 THR A 8 3.526 16.432 -17.839 1.00 0.00 O ATOM 72 CG2 THR A 8 2.037 17.905 -16.637 1.00 0.00 C ATOM 0 H THR A 8 2.532 13.829 -16.800 1.00 0.00 H new ATOM 0 HA THR A 8 3.418 16.092 -15.146 1.00 0.00 H new ATOM 0 HB THR A 8 1.520 16.033 -17.525 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.358 16.964 -18.645 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.864 18.476 -17.549 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.140 17.929 -16.018 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.869 18.344 -16.087 1.00 0.00 H new ATOM 80 N GLY A 9 1.397 16.206 -13.713 1.00 0.00 N ATOM 81 CA GLY A 9 0.239 16.235 -12.840 1.00 0.00 C ATOM 82 C GLY A 9 0.214 15.070 -11.870 1.00 0.00 C ATOM 83 O GLY A 9 -0.719 14.267 -11.876 1.00 0.00 O ATOM 0 H GLY A 9 2.222 16.681 -13.347 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.234 17.170 -12.280 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.668 16.220 -13.444 1.00 0.00 H new ATOM 87 N VAL A 10 1.243 14.976 -11.034 1.00 0.00 N ATOM 88 CA VAL A 10 1.336 13.901 -10.054 1.00 0.00 C ATOM 89 C VAL A 10 0.362 14.121 -8.902 1.00 0.00 C ATOM 90 O VAL A 10 0.232 15.232 -8.388 1.00 0.00 O ATOM 91 CB VAL A 10 2.764 13.779 -9.488 1.00 0.00 C ATOM 92 CG1 VAL A 10 2.834 12.670 -8.450 1.00 0.00 C ATOM 93 CG2 VAL A 10 3.762 13.535 -10.610 1.00 0.00 C ATOM 0 H VAL A 10 2.024 15.632 -11.016 1.00 0.00 H new ATOM 0 HA VAL A 10 1.078 12.978 -10.572 1.00 0.00 H new ATOM 0 HB VAL A 10 3.024 14.718 -8.999 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.850 12.599 -8.062 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.148 12.893 -7.633 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.554 11.722 -8.910 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.765 13.451 -10.193 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.507 12.611 -11.129 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.730 14.367 -11.313 1.00 0.00 H new ATOM 103 N LYS A 11 -0.321 13.055 -8.500 1.00 0.00 N ATOM 104 CA LYS A 11 -1.283 13.129 -7.407 1.00 0.00 C ATOM 105 C LYS A 11 -0.647 12.693 -6.091 1.00 0.00 C ATOM 106 O LYS A 11 0.261 11.862 -6.059 1.00 0.00 O ATOM 107 CB LYS A 11 -2.501 12.253 -7.712 1.00 0.00 C ATOM 108 CG LYS A 11 -3.007 12.390 -9.138 1.00 0.00 C ATOM 109 CD LYS A 11 -4.005 13.528 -9.269 1.00 0.00 C ATOM 110 CE LYS A 11 -4.351 13.801 -10.725 1.00 0.00 C ATOM 111 NZ LYS A 11 -3.390 14.748 -11.355 1.00 0.00 N ATOM 0 H LYS A 11 -0.226 12.128 -8.915 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.604 14.166 -7.309 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.244 11.210 -7.525 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.306 12.511 -7.023 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.165 12.564 -9.808 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.475 11.457 -9.450 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.913 13.282 -8.718 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.592 14.430 -8.817 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.353 12.863 -11.280 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.359 14.211 -10.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.679 14.935 -12.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.381 15.640 -10.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.437 14.331 -11.348 1.00 0.00 H new ATOM 125 N PRO A 12 -1.134 13.263 -4.979 1.00 0.00 N ATOM 126 CA PRO A 12 -0.629 12.946 -3.641 1.00 0.00 C ATOM 127 C PRO A 12 -1.003 11.535 -3.198 1.00 0.00 C ATOM 128 O PRO A 12 -0.559 11.065 -2.151 1.00 0.00 O ATOM 129 CB PRO A 12 -1.313 13.985 -2.748 1.00 0.00 C ATOM 130 CG PRO A 12 -2.555 14.355 -3.482 1.00 0.00 C ATOM 131 CD PRO A 12 -2.217 14.261 -4.944 1.00 0.00 C ATOM 0 HA PRO A 12 0.460 12.978 -3.599 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.542 13.573 -1.765 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.673 14.853 -2.589 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.374 13.682 -3.227 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.877 15.363 -3.220 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.076 13.943 -5.536 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.892 15.221 -5.344 1.00 0.00 H new ATOM 139 N TYR A 13 -1.820 10.866 -4.003 1.00 0.00 N ATOM 140 CA TYR A 13 -2.255 9.509 -3.693 1.00 0.00 C ATOM 141 C TYR A 13 -1.958 8.563 -4.853 1.00 0.00 C ATOM 142 O TYR A 13 -2.728 8.472 -5.808 1.00 0.00 O ATOM 143 CB TYR A 13 -3.751 9.490 -3.376 1.00 0.00 C ATOM 144 CG TYR A 13 -4.167 10.528 -2.359 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.076 10.270 -0.997 1.00 0.00 C ATOM 146 CD2 TYR A 13 -4.651 11.768 -2.759 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.455 11.215 -0.063 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.032 12.719 -1.833 1.00 0.00 C ATOM 149 CZ TYR A 13 -4.933 12.438 -0.487 1.00 0.00 C ATOM 150 OH TYR A 13 -5.311 13.383 0.440 1.00 0.00 O ATOM 0 H TYR A 13 -2.194 11.241 -4.875 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.701 9.168 -2.819 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.311 9.651 -4.297 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.023 8.501 -3.006 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.702 9.314 -0.662 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.731 11.992 -3.813 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.378 10.998 0.992 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.405 13.678 -2.161 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.623 14.188 -0.023 1.00 0.00 H new ATOM 160 N GLY A 14 -0.833 7.860 -4.762 1.00 0.00 N ATOM 161 CA GLY A 14 -0.453 6.930 -5.809 1.00 0.00 C ATOM 162 C GLY A 14 -0.459 5.490 -5.336 1.00 0.00 C ATOM 163 O GLY A 14 -0.649 5.219 -4.149 1.00 0.00 O ATOM 0 H GLY A 14 -0.178 7.918 -3.982 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.138 7.036 -6.650 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.542 7.185 -6.174 1.00 0.00 H new ATOM 167 N CYS A 15 -0.252 4.562 -6.264 1.00 0.00 N ATOM 168 CA CYS A 15 -0.237 3.142 -5.937 1.00 0.00 C ATOM 169 C CYS A 15 1.184 2.587 -5.991 1.00 0.00 C ATOM 170 O CYS A 15 1.915 2.816 -6.955 1.00 0.00 O ATOM 171 CB CYS A 15 -1.137 2.365 -6.901 1.00 0.00 C ATOM 172 SG CYS A 15 -1.238 0.581 -6.548 1.00 0.00 S ATOM 0 H CYS A 15 -0.092 4.769 -7.250 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.617 3.024 -4.922 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.141 2.789 -6.866 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.768 2.503 -7.917 1.00 0.00 H new ATOM 177 N SER A 16 1.567 1.855 -4.950 1.00 0.00 N ATOM 178 CA SER A 16 2.901 1.269 -4.877 1.00 0.00 C ATOM 179 C SER A 16 2.963 -0.039 -5.660 1.00 0.00 C ATOM 180 O SER A 16 4.040 -0.489 -6.049 1.00 0.00 O ATOM 181 CB SER A 16 3.293 1.024 -3.419 1.00 0.00 C ATOM 182 OG SER A 16 2.204 0.502 -2.678 1.00 0.00 O ATOM 0 H SER A 16 0.973 1.653 -4.146 1.00 0.00 H new ATOM 0 HA SER A 16 3.606 1.972 -5.322 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.132 0.329 -3.377 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.629 1.958 -2.968 1.00 0.00 H new ATOM 0 HG SER A 16 2.481 0.353 -1.750 1.00 0.00 H new ATOM 188 N GLN A 17 1.801 -0.642 -5.886 1.00 0.00 N ATOM 189 CA GLN A 17 1.724 -1.899 -6.621 1.00 0.00 C ATOM 190 C GLN A 17 1.935 -1.670 -8.114 1.00 0.00 C ATOM 191 O GLN A 17 2.489 -2.521 -8.811 1.00 0.00 O ATOM 192 CB GLN A 17 0.370 -2.571 -6.383 1.00 0.00 C ATOM 193 CG GLN A 17 0.051 -2.791 -4.913 1.00 0.00 C ATOM 194 CD GLN A 17 1.062 -3.686 -4.224 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.724 -4.503 -4.864 1.00 0.00 O ATOM 196 NE2 GLN A 17 1.187 -3.535 -2.910 1.00 0.00 N ATOM 0 H GLN A 17 0.900 -0.281 -5.571 1.00 0.00 H new ATOM 0 HA GLN A 17 2.516 -2.553 -6.256 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.414 -1.959 -6.829 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.355 -3.532 -6.897 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.018 -1.828 -4.404 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.941 -3.233 -4.823 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.618 -2.845 -2.419 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.852 -4.109 -2.392 1.00 0.00 H new ATOM 205 N CYS A 18 1.491 -0.516 -8.599 1.00 0.00 N ATOM 206 CA CYS A 18 1.630 -0.174 -10.010 1.00 0.00 C ATOM 207 C CYS A 18 1.709 1.338 -10.198 1.00 0.00 C ATOM 208 O CYS A 18 1.636 2.099 -9.233 1.00 0.00 O ATOM 209 CB CYS A 18 0.455 -0.738 -10.811 1.00 0.00 C ATOM 210 SG CYS A 18 -1.180 -0.229 -10.192 1.00 0.00 S ATOM 0 H CYS A 18 1.031 0.199 -8.035 1.00 0.00 H new ATOM 0 HA CYS A 18 2.556 -0.617 -10.376 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.553 -0.422 -11.850 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.512 -1.826 -10.802 1.00 0.00 H new ATOM 215 N ALA A 19 1.859 1.767 -11.447 1.00 0.00 N ATOM 216 CA ALA A 19 1.945 3.187 -11.763 1.00 0.00 C ATOM 217 C ALA A 19 0.558 3.798 -11.927 1.00 0.00 C ATOM 218 O ALA A 19 0.120 4.080 -13.043 1.00 0.00 O ATOM 219 CB ALA A 19 2.770 3.398 -13.023 1.00 0.00 C ATOM 0 H ALA A 19 1.923 1.150 -12.257 1.00 0.00 H new ATOM 0 HA ALA A 19 2.438 3.690 -10.931 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.826 4.463 -13.247 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.776 3.006 -12.869 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.301 2.876 -13.857 1.00 0.00 H new ATOM 225 N LYS A 20 -0.131 4.001 -10.809 1.00 0.00 N ATOM 226 CA LYS A 20 -1.470 4.579 -10.829 1.00 0.00 C ATOM 227 C LYS A 20 -1.551 5.793 -9.909 1.00 0.00 C ATOM 228 O LYS A 20 -1.028 5.777 -8.794 1.00 0.00 O ATOM 229 CB LYS A 20 -2.505 3.535 -10.405 1.00 0.00 C ATOM 230 CG LYS A 20 -2.592 2.347 -11.348 1.00 0.00 C ATOM 231 CD LYS A 20 -3.418 2.672 -12.581 1.00 0.00 C ATOM 232 CE LYS A 20 -3.415 1.520 -13.573 1.00 0.00 C ATOM 233 NZ LYS A 20 -3.722 1.979 -14.957 1.00 0.00 N ATOM 0 H LYS A 20 0.216 3.774 -9.877 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.685 4.901 -11.848 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.259 3.177 -9.405 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.484 4.011 -10.342 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.589 2.047 -11.650 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.035 1.499 -10.826 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.443 2.896 -12.285 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.022 3.567 -13.060 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.440 1.032 -13.560 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.149 0.775 -13.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.710 1.164 -15.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.663 2.422 -14.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.007 2.671 -15.260 1.00 0.00 H new ATOM 247 N THR A 21 -2.211 6.845 -10.383 1.00 0.00 N ATOM 248 CA THR A 21 -2.362 8.068 -9.603 1.00 0.00 C ATOM 249 C THR A 21 -3.832 8.400 -9.379 1.00 0.00 C ATOM 250 O THR A 21 -4.693 8.021 -10.175 1.00 0.00 O ATOM 251 CB THR A 21 -1.677 9.262 -10.294 1.00 0.00 C ATOM 252 OG1 THR A 21 -2.093 9.342 -11.662 1.00 0.00 O ATOM 253 CG2 THR A 21 -0.163 9.131 -10.226 1.00 0.00 C ATOM 0 H THR A 21 -2.650 6.875 -11.303 1.00 0.00 H new ATOM 0 HA THR A 21 -1.883 7.890 -8.640 1.00 0.00 H new ATOM 0 HB THR A 21 -1.971 10.173 -9.772 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.654 10.105 -12.093 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.299 9.986 -10.720 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.153 9.101 -9.183 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.146 8.213 -10.725 1.00 0.00 H new ATOM 261 N PHE A 22 -4.115 9.110 -8.293 1.00 0.00 N ATOM 262 CA PHE A 22 -5.483 9.494 -7.964 1.00 0.00 C ATOM 263 C PHE A 22 -5.503 10.751 -7.099 1.00 0.00 C ATOM 264 O PHE A 22 -4.750 10.864 -6.132 1.00 0.00 O ATOM 265 CB PHE A 22 -6.195 8.350 -7.238 1.00 0.00 C ATOM 266 CG PHE A 22 -5.926 7.000 -7.838 1.00 0.00 C ATOM 267 CD1 PHE A 22 -4.752 6.322 -7.553 1.00 0.00 C ATOM 268 CD2 PHE A 22 -6.847 6.408 -8.687 1.00 0.00 C ATOM 269 CE1 PHE A 22 -4.502 5.079 -8.104 1.00 0.00 C ATOM 270 CE2 PHE A 22 -6.603 5.165 -9.241 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.429 4.500 -8.948 1.00 0.00 C ATOM 0 H PHE A 22 -3.415 9.432 -7.625 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.008 9.707 -8.895 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.883 8.343 -6.194 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.269 8.536 -7.249 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.024 6.770 -6.893 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.767 6.924 -8.919 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.582 4.561 -7.875 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.329 4.715 -9.902 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.236 3.528 -9.378 1.00 0.00 H new ATOM 281 N SER A 23 -6.370 11.693 -7.456 1.00 0.00 N ATOM 282 CA SER A 23 -6.486 12.944 -6.715 1.00 0.00 C ATOM 283 C SER A 23 -7.113 12.709 -5.345 1.00 0.00 C ATOM 284 O SER A 23 -6.600 13.173 -4.326 1.00 0.00 O ATOM 285 CB SER A 23 -7.322 13.953 -7.505 1.00 0.00 C ATOM 286 OG SER A 23 -6.990 15.283 -7.146 1.00 0.00 O ATOM 0 H SER A 23 -7.002 11.614 -8.253 1.00 0.00 H new ATOM 0 HA SER A 23 -5.483 13.346 -6.571 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.157 13.809 -8.573 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.381 13.777 -7.319 1.00 0.00 H new ATOM 0 HG SER A 23 -7.537 15.908 -7.666 1.00 0.00 H new ATOM 292 N LEU A 24 -8.227 11.984 -5.328 1.00 0.00 N ATOM 293 CA LEU A 24 -8.927 11.686 -4.083 1.00 0.00 C ATOM 294 C LEU A 24 -8.541 10.306 -3.559 1.00 0.00 C ATOM 295 O LEU A 24 -8.499 9.333 -4.312 1.00 0.00 O ATOM 296 CB LEU A 24 -10.440 11.758 -4.296 1.00 0.00 C ATOM 297 CG LEU A 24 -10.975 13.072 -4.866 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.346 12.864 -5.491 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.039 14.138 -3.781 1.00 0.00 C ATOM 0 H LEU A 24 -8.664 11.592 -6.162 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.635 12.431 -3.343 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.731 10.949 -4.966 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.931 11.573 -3.340 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.291 13.413 -5.643 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.711 13.810 -5.891 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.272 12.134 -6.297 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.040 12.499 -4.733 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.422 15.066 -4.205 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.700 13.804 -2.982 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.040 14.308 -3.379 1.00 0.00 H new ATOM 311 N LYS A 25 -8.261 10.229 -2.262 1.00 0.00 N ATOM 312 CA LYS A 25 -7.882 8.968 -1.635 1.00 0.00 C ATOM 313 C LYS A 25 -8.872 7.864 -1.992 1.00 0.00 C ATOM 314 O LYS A 25 -8.478 6.782 -2.428 1.00 0.00 O ATOM 315 CB LYS A 25 -7.812 9.133 -0.115 1.00 0.00 C ATOM 316 CG LYS A 25 -6.883 8.139 0.562 1.00 0.00 C ATOM 317 CD LYS A 25 -6.277 8.717 1.829 1.00 0.00 C ATOM 318 CE LYS A 25 -7.159 8.452 3.040 1.00 0.00 C ATOM 319 NZ LYS A 25 -8.199 9.504 3.209 1.00 0.00 N ATOM 0 H LYS A 25 -8.289 11.025 -1.625 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.899 8.685 -2.010 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.480 10.145 0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.814 9.023 0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.434 7.230 0.803 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.087 7.856 -0.127 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.291 8.282 1.993 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.135 9.791 1.709 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.640 7.480 2.933 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.541 8.405 3.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.390 9.644 4.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.861 10.396 2.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.073 9.208 2.730 1.00 0.00 H new ATOM 333 N SER A 26 -10.158 8.144 -1.806 1.00 0.00 N ATOM 334 CA SER A 26 -11.203 7.173 -2.106 1.00 0.00 C ATOM 335 C SER A 26 -10.920 6.461 -3.425 1.00 0.00 C ATOM 336 O SER A 26 -10.918 5.232 -3.490 1.00 0.00 O ATOM 337 CB SER A 26 -12.567 7.864 -2.169 1.00 0.00 C ATOM 338 OG SER A 26 -12.675 8.676 -3.325 1.00 0.00 O ATOM 0 H SER A 26 -10.501 9.036 -1.449 1.00 0.00 H new ATOM 0 HA SER A 26 -11.216 6.431 -1.308 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.358 7.114 -2.172 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.710 8.474 -1.277 1.00 0.00 H new ATOM 0 HG SER A 26 -13.556 9.105 -3.342 1.00 0.00 H new ATOM 344 N GLN A 27 -10.681 7.242 -4.473 1.00 0.00 N ATOM 345 CA GLN A 27 -10.398 6.686 -5.791 1.00 0.00 C ATOM 346 C GLN A 27 -9.328 5.603 -5.706 1.00 0.00 C ATOM 347 O GLN A 27 -9.467 4.530 -6.296 1.00 0.00 O ATOM 348 CB GLN A 27 -9.946 7.791 -6.748 1.00 0.00 C ATOM 349 CG GLN A 27 -11.084 8.672 -7.240 1.00 0.00 C ATOM 350 CD GLN A 27 -11.824 8.066 -8.415 1.00 0.00 C ATOM 351 OE1 GLN A 27 -11.619 6.902 -8.760 1.00 0.00 O ATOM 352 NE2 GLN A 27 -12.692 8.855 -9.038 1.00 0.00 N ATOM 0 H GLN A 27 -10.678 8.261 -4.435 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.315 6.237 -6.173 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.206 8.414 -6.247 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.452 7.337 -7.607 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.785 8.843 -6.423 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.687 9.645 -7.528 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.831 9.814 -8.718 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.220 8.502 -9.836 1.00 0.00 H new ATOM 361 N LEU A 28 -8.260 5.890 -4.970 1.00 0.00 N ATOM 362 CA LEU A 28 -7.165 4.939 -4.808 1.00 0.00 C ATOM 363 C LEU A 28 -7.603 3.741 -3.972 1.00 0.00 C ATOM 364 O LEU A 28 -7.457 2.593 -4.392 1.00 0.00 O ATOM 365 CB LEU A 28 -5.964 5.622 -4.150 1.00 0.00 C ATOM 366 CG LEU A 28 -4.857 4.695 -3.649 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.983 4.233 -4.805 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.017 5.393 -2.589 1.00 0.00 C ATOM 0 H LEU A 28 -8.129 6.773 -4.476 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.877 4.583 -5.797 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.530 6.319 -4.867 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.324 6.213 -3.308 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.320 3.818 -3.198 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.201 3.574 -4.429 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.593 3.695 -5.530 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.528 5.099 -5.286 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.234 4.719 -2.243 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.563 6.288 -3.015 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.652 5.673 -1.748 1.00 0.00 H new ATOM 380 N ILE A 29 -8.142 4.016 -2.789 1.00 0.00 N ATOM 381 CA ILE A 29 -8.605 2.961 -1.896 1.00 0.00 C ATOM 382 C ILE A 29 -9.372 1.889 -2.663 1.00 0.00 C ATOM 383 O ILE A 29 -9.119 0.695 -2.503 1.00 0.00 O ATOM 384 CB ILE A 29 -9.506 3.522 -0.781 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.725 4.511 0.087 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.065 2.390 0.068 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.608 5.466 0.859 1.00 0.00 C ATOM 0 H ILE A 29 -8.269 4.961 -2.427 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.717 2.517 -1.445 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.341 4.052 -1.240 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.105 3.954 0.789 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.051 5.085 -0.548 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.700 2.803 0.852 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.653 1.720 -0.560 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.243 1.835 0.521 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.987 6.137 1.452 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.210 6.049 0.162 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.265 4.901 1.520 1.00 0.00 H new ATOM 399 N VAL A 30 -10.309 2.324 -3.500 1.00 0.00 N ATOM 400 CA VAL A 30 -11.111 1.403 -4.295 1.00 0.00 C ATOM 401 C VAL A 30 -10.243 0.625 -5.278 1.00 0.00 C ATOM 402 O VAL A 30 -10.400 -0.585 -5.439 1.00 0.00 O ATOM 403 CB VAL A 30 -12.212 2.146 -5.075 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.955 1.188 -5.994 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.173 2.832 -4.117 1.00 0.00 C ATOM 0 H VAL A 30 -10.531 3.309 -3.645 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.577 0.707 -3.598 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.742 2.912 -5.692 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.729 1.731 -6.537 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.255 0.748 -6.704 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.415 0.398 -5.401 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.944 3.352 -4.685 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.638 2.086 -3.472 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.627 3.550 -3.506 1.00 0.00 H new ATOM 415 N HIS A 31 -9.326 1.329 -5.933 1.00 0.00 N ATOM 416 CA HIS A 31 -8.430 0.705 -6.901 1.00 0.00 C ATOM 417 C HIS A 31 -7.590 -0.383 -6.240 1.00 0.00 C ATOM 418 O HIS A 31 -7.409 -1.465 -6.798 1.00 0.00 O ATOM 419 CB HIS A 31 -7.519 1.755 -7.536 1.00 0.00 C ATOM 420 CG HIS A 31 -6.246 1.190 -8.086 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.135 0.692 -9.367 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.024 1.046 -7.522 1.00 0.00 C ATOM 423 CE1 HIS A 31 -4.901 0.265 -9.566 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.206 0.469 -8.462 1.00 0.00 N ATOM 0 H HIS A 31 -9.183 2.332 -5.812 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.039 0.246 -7.680 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.061 2.257 -8.338 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.278 2.513 -6.791 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -6.888 0.659 -10.054 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.744 1.332 -6.519 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.524 -0.176 -10.477 1.00 0.00 H new ATOM 432 N GLN A 32 -7.078 -0.087 -5.049 1.00 0.00 N ATOM 433 CA GLN A 32 -6.255 -1.040 -4.314 1.00 0.00 C ATOM 434 C GLN A 32 -6.992 -2.361 -4.122 1.00 0.00 C ATOM 435 O GLN A 32 -6.372 -3.418 -4.003 1.00 0.00 O ATOM 436 CB GLN A 32 -5.858 -0.462 -2.955 1.00 0.00 C ATOM 437 CG GLN A 32 -4.948 0.752 -3.053 1.00 0.00 C ATOM 438 CD GLN A 32 -3.505 0.378 -3.327 1.00 0.00 C ATOM 439 OE1 GLN A 32 -3.164 -0.067 -4.424 1.00 0.00 O ATOM 440 NE2 GLN A 32 -2.646 0.556 -2.329 1.00 0.00 N ATOM 0 H GLN A 32 -7.219 0.804 -4.573 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.354 -1.229 -4.898 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.760 -0.186 -2.409 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.357 -1.235 -2.373 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -5.307 1.407 -3.847 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.002 1.318 -2.123 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.971 0.927 -1.436 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.661 0.321 -2.456 1.00 0.00 H new ATOM 449 N ARG A 33 -8.319 -2.294 -4.092 1.00 0.00 N ATOM 450 CA ARG A 33 -9.141 -3.485 -3.912 1.00 0.00 C ATOM 451 C ARG A 33 -9.431 -4.152 -5.253 1.00 0.00 C ATOM 452 O ARG A 33 -10.552 -4.591 -5.510 1.00 0.00 O ATOM 453 CB ARG A 33 -10.454 -3.124 -3.215 1.00 0.00 C ATOM 454 CG ARG A 33 -10.263 -2.485 -1.850 1.00 0.00 C ATOM 455 CD ARG A 33 -11.573 -2.410 -1.081 1.00 0.00 C ATOM 456 NE ARG A 33 -11.417 -1.731 0.202 1.00 0.00 N ATOM 457 CZ ARG A 33 -12.343 -1.737 1.154 1.00 0.00 C ATOM 458 NH1 ARG A 33 -13.485 -2.385 0.969 1.00 0.00 N ATOM 459 NH2 ARG A 33 -12.128 -1.096 2.295 1.00 0.00 N ATOM 0 H ARG A 33 -8.848 -1.427 -4.190 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.588 -4.187 -3.288 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.017 -2.441 -3.851 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.056 -4.026 -3.104 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.536 -3.060 -1.277 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.853 -1.482 -1.971 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.316 -1.885 -1.681 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -11.953 -3.418 -0.914 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.549 -1.224 0.377 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.654 -2.881 0.094 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.194 -2.388 1.702 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.250 -0.597 2.442 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.840 -1.102 3.025 1.00 0.00 H new ATOM 473 N SER A 34 -8.413 -4.225 -6.105 1.00 0.00 N ATOM 474 CA SER A 34 -8.560 -4.835 -7.422 1.00 0.00 C ATOM 475 C SER A 34 -7.407 -5.792 -7.708 1.00 0.00 C ATOM 476 O SER A 34 -7.591 -6.831 -8.344 1.00 0.00 O ATOM 477 CB SER A 34 -8.622 -3.755 -8.503 1.00 0.00 C ATOM 478 OG SER A 34 -9.167 -4.268 -9.706 1.00 0.00 O ATOM 0 H SER A 34 -7.478 -3.869 -5.907 1.00 0.00 H new ATOM 0 HA SER A 34 -9.491 -5.402 -7.432 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.228 -2.920 -8.153 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.621 -3.366 -8.690 1.00 0.00 H new ATOM 0 HG SER A 34 -9.197 -3.558 -10.380 1.00 0.00 H new ATOM 484 N HIS A 35 -6.218 -5.435 -7.234 1.00 0.00 N ATOM 485 CA HIS A 35 -5.034 -6.262 -7.439 1.00 0.00 C ATOM 486 C HIS A 35 -5.302 -7.706 -7.026 1.00 0.00 C ATOM 487 O HIS A 35 -5.026 -8.640 -7.779 1.00 0.00 O ATOM 488 CB HIS A 35 -3.853 -5.703 -6.645 1.00 0.00 C ATOM 489 CG HIS A 35 -3.241 -4.483 -7.260 1.00 0.00 C ATOM 490 ND1 HIS A 35 -2.588 -4.499 -8.475 1.00 0.00 N ATOM 491 CD2 HIS A 35 -3.186 -3.203 -6.823 1.00 0.00 C ATOM 492 CE1 HIS A 35 -2.157 -3.283 -8.757 1.00 0.00 C ATOM 493 NE2 HIS A 35 -2.507 -2.477 -7.771 1.00 0.00 N ATOM 0 H HIS A 35 -6.049 -4.579 -6.706 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.789 -6.246 -8.501 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.186 -5.463 -5.635 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.089 -6.475 -6.553 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.458 -5.322 -9.064 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.599 -2.823 -5.900 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.611 -2.996 -9.644 1.00 0.00 H new ATOM 501 N THR A 36 -5.841 -7.883 -5.824 1.00 0.00 N ATOM 502 CA THR A 36 -6.144 -9.212 -5.310 1.00 0.00 C ATOM 503 C THR A 36 -6.825 -10.070 -6.371 1.00 0.00 C ATOM 504 O THR A 36 -7.402 -9.551 -7.326 1.00 0.00 O ATOM 505 CB THR A 36 -7.050 -9.141 -4.066 1.00 0.00 C ATOM 506 OG1 THR A 36 -8.194 -8.324 -4.339 1.00 0.00 O ATOM 507 CG2 THR A 36 -6.290 -8.577 -2.875 1.00 0.00 C ATOM 0 H THR A 36 -6.077 -7.121 -5.188 1.00 0.00 H new ATOM 0 HA THR A 36 -5.193 -9.667 -5.033 1.00 0.00 H new ATOM 0 HB THR A 36 -7.376 -10.152 -3.823 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.766 -8.285 -3.544 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.950 -8.536 -2.008 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.437 -9.217 -2.652 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.938 -7.573 -3.110 1.00 0.00 H new ATOM 515 N GLY A 37 -6.754 -11.386 -6.197 1.00 0.00 N ATOM 516 CA GLY A 37 -7.369 -12.294 -7.147 1.00 0.00 C ATOM 517 C GLY A 37 -8.805 -12.622 -6.791 1.00 0.00 C ATOM 518 O GLY A 37 -9.115 -13.749 -6.404 1.00 0.00 O ATOM 0 H GLY A 37 -6.281 -11.839 -5.415 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.337 -11.850 -8.142 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.789 -13.216 -7.191 1.00 0.00 H new ATOM 522 N VAL A 38 -9.685 -11.634 -6.919 1.00 0.00 N ATOM 523 CA VAL A 38 -11.097 -11.823 -6.607 1.00 0.00 C ATOM 524 C VAL A 38 -11.583 -13.192 -7.068 1.00 0.00 C ATOM 525 O VAL A 38 -11.100 -13.733 -8.063 1.00 0.00 O ATOM 526 CB VAL A 38 -11.967 -10.734 -7.262 1.00 0.00 C ATOM 527 CG1 VAL A 38 -11.572 -9.356 -6.754 1.00 0.00 C ATOM 528 CG2 VAL A 38 -11.856 -10.804 -8.778 1.00 0.00 C ATOM 0 H VAL A 38 -9.445 -10.695 -7.236 1.00 0.00 H new ATOM 0 HA VAL A 38 -11.194 -11.752 -5.524 1.00 0.00 H new ATOM 0 HB VAL A 38 -13.007 -10.911 -6.987 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -12.198 -8.600 -7.228 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -11.708 -9.314 -5.673 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -10.526 -9.165 -6.996 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -12.477 -10.028 -9.225 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -10.818 -10.653 -9.074 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -12.193 -11.781 -9.123 1.00 0.00 H new ATOM 538 N LYS A 39 -12.543 -13.750 -6.338 1.00 0.00 N ATOM 539 CA LYS A 39 -13.098 -15.056 -6.672 1.00 0.00 C ATOM 540 C LYS A 39 -13.421 -15.146 -8.160 1.00 0.00 C ATOM 541 O LYS A 39 -13.928 -14.203 -8.768 1.00 0.00 O ATOM 542 CB LYS A 39 -14.360 -15.322 -5.848 1.00 0.00 C ATOM 543 CG LYS A 39 -14.796 -16.778 -5.855 1.00 0.00 C ATOM 544 CD LYS A 39 -16.036 -16.993 -5.005 1.00 0.00 C ATOM 545 CE LYS A 39 -15.689 -17.086 -3.527 1.00 0.00 C ATOM 546 NZ LYS A 39 -16.857 -17.516 -2.708 1.00 0.00 N ATOM 0 H LYS A 39 -12.953 -13.317 -5.510 1.00 0.00 H new ATOM 0 HA LYS A 39 -12.350 -15.812 -6.435 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -14.184 -15.009 -4.819 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -15.172 -14.706 -6.234 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -14.996 -17.094 -6.879 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -13.985 -17.403 -5.482 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -16.735 -16.172 -5.165 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -16.540 -17.907 -5.320 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -14.870 -17.792 -3.390 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -15.336 -16.117 -3.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -16.579 -17.567 -1.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -17.630 -16.829 -2.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -17.178 -18.453 -3.026 1.00 0.00 H new ATOM 560 N PRO A 40 -13.123 -16.307 -8.762 1.00 0.00 N ATOM 561 CA PRO A 40 -13.375 -16.548 -10.185 1.00 0.00 C ATOM 562 C PRO A 40 -14.864 -16.654 -10.501 1.00 0.00 C ATOM 563 O PRO A 40 -15.525 -17.614 -10.105 1.00 0.00 O ATOM 564 CB PRO A 40 -12.677 -17.885 -10.448 1.00 0.00 C ATOM 565 CG PRO A 40 -12.652 -18.566 -9.123 1.00 0.00 C ATOM 566 CD PRO A 40 -12.518 -17.474 -8.098 1.00 0.00 C ATOM 0 HA PRO A 40 -13.010 -15.731 -10.807 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -13.219 -18.476 -11.187 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -11.669 -17.736 -10.836 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -13.564 -19.142 -8.963 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -11.818 -19.265 -9.059 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -13.038 -17.725 -7.173 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -11.475 -17.293 -7.838 1.00 0.00 H new ATOM 574 N SER A 41 -15.384 -15.662 -11.215 1.00 0.00 N ATOM 575 CA SER A 41 -16.796 -15.642 -11.581 1.00 0.00 C ATOM 576 C SER A 41 -17.065 -14.588 -12.651 1.00 0.00 C ATOM 577 O SER A 41 -16.936 -13.390 -12.405 1.00 0.00 O ATOM 578 CB SER A 41 -17.660 -15.366 -10.349 1.00 0.00 C ATOM 579 OG SER A 41 -17.774 -16.522 -9.537 1.00 0.00 O ATOM 0 H SER A 41 -14.850 -14.861 -11.552 1.00 0.00 H new ATOM 0 HA SER A 41 -17.055 -16.620 -11.986 1.00 0.00 H new ATOM 0 HB2 SER A 41 -17.224 -14.552 -9.770 1.00 0.00 H new ATOM 0 HB3 SER A 41 -18.651 -15.038 -10.662 1.00 0.00 H new ATOM 0 HG SER A 41 -17.192 -17.228 -9.889 1.00 0.00 H new ATOM 585 N GLY A 42 -17.441 -15.046 -13.842 1.00 0.00 N ATOM 586 CA GLY A 42 -17.722 -14.131 -14.933 1.00 0.00 C ATOM 587 C GLY A 42 -16.888 -14.423 -16.164 1.00 0.00 C ATOM 588 O GLY A 42 -17.300 -15.162 -17.058 1.00 0.00 O ATOM 0 H GLY A 42 -17.556 -16.033 -14.070 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -18.779 -14.192 -15.191 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -17.533 -13.109 -14.604 1.00 0.00 H new ATOM 592 N PRO A 43 -15.686 -13.832 -16.223 1.00 0.00 N ATOM 593 CA PRO A 43 -14.767 -14.017 -17.350 1.00 0.00 C ATOM 594 C PRO A 43 -14.186 -15.425 -17.399 1.00 0.00 C ATOM 595 O PRO A 43 -14.416 -16.234 -16.500 1.00 0.00 O ATOM 596 CB PRO A 43 -13.663 -12.992 -17.079 1.00 0.00 C ATOM 597 CG PRO A 43 -13.692 -12.784 -15.605 1.00 0.00 C ATOM 598 CD PRO A 43 -15.130 -12.938 -15.193 1.00 0.00 C ATOM 0 HA PRO A 43 -15.266 -13.883 -18.309 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.691 -13.361 -17.408 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.848 -12.060 -17.614 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -13.060 -13.512 -15.096 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -13.315 -11.796 -15.343 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -15.218 -13.370 -14.196 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -15.647 -11.979 -15.172 1.00 0.00 H new ATOM 606 N SER A 44 -13.431 -15.713 -18.455 1.00 0.00 N ATOM 607 CA SER A 44 -12.819 -17.026 -18.622 1.00 0.00 C ATOM 608 C SER A 44 -11.297 -16.924 -18.589 1.00 0.00 C ATOM 609 O SER A 44 -10.629 -17.676 -17.879 1.00 0.00 O ATOM 610 CB SER A 44 -13.271 -17.658 -19.941 1.00 0.00 C ATOM 611 OG SER A 44 -14.658 -17.944 -19.920 1.00 0.00 O ATOM 0 H SER A 44 -13.229 -15.055 -19.207 1.00 0.00 H new ATOM 0 HA SER A 44 -13.141 -17.658 -17.795 1.00 0.00 H new ATOM 0 HB2 SER A 44 -13.048 -16.982 -20.767 1.00 0.00 H new ATOM 0 HB3 SER A 44 -12.710 -18.575 -20.119 1.00 0.00 H new ATOM 0 HG SER A 44 -14.922 -18.345 -20.774 1.00 0.00 H new ATOM 617 N SER A 45 -10.756 -15.989 -19.363 1.00 0.00 N ATOM 618 CA SER A 45 -9.312 -15.791 -19.426 1.00 0.00 C ATOM 619 C SER A 45 -8.916 -14.474 -18.765 1.00 0.00 C ATOM 620 O SER A 45 -9.768 -13.716 -18.305 1.00 0.00 O ATOM 621 CB SER A 45 -8.837 -15.808 -20.880 1.00 0.00 C ATOM 622 OG SER A 45 -9.075 -17.070 -21.480 1.00 0.00 O ATOM 0 H SER A 45 -11.295 -15.357 -19.955 1.00 0.00 H new ATOM 0 HA SER A 45 -8.833 -16.608 -18.885 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.353 -15.031 -21.444 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.772 -15.577 -20.921 1.00 0.00 H new ATOM 0 HG SER A 45 -8.764 -17.054 -22.409 1.00 0.00 H new ATOM 628 N GLY A 46 -7.613 -14.210 -18.722 1.00 0.00 N ATOM 629 CA GLY A 46 -7.125 -12.985 -18.115 1.00 0.00 C ATOM 630 C GLY A 46 -5.917 -13.218 -17.230 1.00 0.00 C ATOM 631 O GLY A 46 -6.031 -13.081 -16.013 1.00 0.00 O ATOM 0 H GLY A 46 -6.888 -14.822 -19.096 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -6.866 -12.273 -18.899 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.922 -12.533 -17.525 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 200 -2.411 -0.496 -8.278 1.00 0.00 ZN