USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 355 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 Set 1.1: A 35 TYR OH : rot -151:sc= 1.26 USER MOD Set 1.2: A 53 GLN : amide:sc= 1.15 K(o=2.4,f=-2.1) USER MOD Set 2.1: A 12 THR OG1 : rot 133:sc= 1.39 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.908 K(o=0.48,f=-4.9!) USER MOD Single : A 4 LYS NZ :NH3+ 173:sc=-0.00973 (180deg=-0.0672) USER MOD Single : A 10 SER OG : rot -105:sc= 0.31 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot -130:sc= -0.103 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0346 USER MOD Single : A 21 SER OG : rot 180:sc= 0.031 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -84:sc= 1.21 USER MOD Single : A 25 GLN : amide:sc= -0.0419 K(o=-0.042,f=-0.59) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 144:sc= 0.1 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -147:sc= 1.28 (180deg=0.952) USER MOD ----------------------------------------------------------------- ATOM 38 N LYS A 4 12.540 -7.477 -5.374 1.00 0.00 N ATOM 39 CA LYS A 4 11.358 -8.173 -4.935 1.00 0.00 C ATOM 40 C LYS A 4 10.672 -7.393 -3.835 1.00 0.00 C ATOM 41 O LYS A 4 11.193 -7.278 -2.717 1.00 0.00 O ATOM 42 CB LYS A 4 11.726 -9.581 -4.468 1.00 0.00 C ATOM 43 CG LYS A 4 12.557 -10.366 -5.486 1.00 0.00 C ATOM 44 CD LYS A 4 11.819 -10.557 -6.804 1.00 0.00 C ATOM 45 CE LYS A 4 12.699 -11.232 -7.851 1.00 0.00 C ATOM 46 NZ LYS A 4 13.164 -12.573 -7.428 1.00 0.00 N ATOM 0 HA LYS A 4 10.661 -8.262 -5.769 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.283 -9.511 -3.534 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.812 -10.134 -4.254 1.00 0.00 H new ATOM 0 HG2 LYS A 4 13.495 -9.841 -5.669 1.00 0.00 H new ATOM 0 HG3 LYS A 4 12.813 -11.340 -5.070 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.926 -11.159 -6.637 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.486 -9.589 -7.178 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.142 -11.322 -8.784 1.00 0.00 H new ATOM 0 HE3 LYS A 4 13.563 -10.600 -8.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 13.657 -13.035 -8.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 13.815 -12.477 -6.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.347 -13.150 -7.145 1.00 0.00 H new ATOM 60 N LEU A 5 9.538 -6.825 -4.150 1.00 0.00 N ATOM 61 CA LEU A 5 8.816 -6.047 -3.187 1.00 0.00 C ATOM 62 C LEU A 5 7.572 -6.780 -2.784 1.00 0.00 C ATOM 63 O LEU A 5 6.907 -7.405 -3.615 1.00 0.00 O ATOM 64 CB LEU A 5 8.452 -4.666 -3.728 1.00 0.00 C ATOM 65 CG LEU A 5 9.599 -3.863 -4.336 1.00 0.00 C ATOM 66 CD1 LEU A 5 9.091 -2.564 -4.927 1.00 0.00 C ATOM 67 CD2 LEU A 5 10.680 -3.593 -3.304 1.00 0.00 C ATOM 0 H LEU A 5 9.097 -6.888 -5.067 1.00 0.00 H new ATOM 0 HA LEU A 5 9.461 -5.901 -2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.678 -4.787 -4.485 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.016 -4.083 -2.917 1.00 0.00 H new ATOM 0 HG LEU A 5 10.036 -4.457 -5.138 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.925 -2.008 -5.355 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.361 -2.780 -5.707 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.621 -1.968 -4.145 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.486 -3.020 -3.762 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.258 -3.026 -2.474 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.074 -4.539 -2.933 1.00 0.00 H new ATOM 79 N CYS A 6 7.269 -6.715 -1.541 1.00 0.00 N ATOM 80 CA CYS A 6 6.122 -7.377 -0.999 1.00 0.00 C ATOM 81 C CYS A 6 5.092 -6.350 -0.600 1.00 0.00 C ATOM 82 O CYS A 6 5.403 -5.406 0.150 1.00 0.00 O ATOM 83 CB CYS A 6 6.531 -8.227 0.196 1.00 0.00 C ATOM 84 SG CYS A 6 7.839 -9.444 -0.188 1.00 0.00 S ATOM 0 H CYS A 6 7.814 -6.195 -0.853 1.00 0.00 H new ATOM 0 HA CYS A 6 5.687 -8.034 -1.752 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.878 -7.572 0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.655 -8.754 0.574 1.00 0.00 H new ATOM 89 N ASP A 7 3.895 -6.500 -1.134 1.00 0.00 N ATOM 90 CA ASP A 7 2.786 -5.604 -0.845 1.00 0.00 C ATOM 91 C ASP A 7 2.178 -5.991 0.485 1.00 0.00 C ATOM 92 O ASP A 7 1.528 -7.039 0.601 1.00 0.00 O ATOM 93 CB ASP A 7 1.704 -5.680 -1.944 1.00 0.00 C ATOM 94 CG ASP A 7 2.196 -5.298 -3.322 1.00 0.00 C ATOM 95 OD1 ASP A 7 2.124 -4.112 -3.698 1.00 0.00 O ATOM 96 OD2 ASP A 7 2.644 -6.195 -4.079 1.00 0.00 O ATOM 0 H ASP A 7 3.661 -7.250 -1.784 1.00 0.00 H new ATOM 0 HA ASP A 7 3.164 -4.582 -0.810 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.308 -6.695 -1.980 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.877 -5.025 -1.671 1.00 0.00 H new ATOM 101 N VAL A 8 2.414 -5.191 1.485 1.00 0.00 N ATOM 102 CA VAL A 8 1.920 -5.466 2.817 1.00 0.00 C ATOM 103 C VAL A 8 0.750 -4.539 3.160 1.00 0.00 C ATOM 104 O VAL A 8 0.771 -3.351 2.816 1.00 0.00 O ATOM 105 CB VAL A 8 3.045 -5.380 3.904 1.00 0.00 C ATOM 106 CG1 VAL A 8 4.139 -6.400 3.617 1.00 0.00 C ATOM 107 CG2 VAL A 8 3.642 -3.978 3.998 1.00 0.00 C ATOM 0 H VAL A 8 2.953 -4.329 1.407 1.00 0.00 H new ATOM 0 HA VAL A 8 1.562 -6.496 2.820 1.00 0.00 H new ATOM 0 HB VAL A 8 2.586 -5.607 4.866 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.913 -6.328 4.381 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.713 -7.403 3.626 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.575 -6.200 2.638 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.418 -3.963 4.764 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.076 -3.702 3.037 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.859 -3.266 4.261 1.00 0.00 H new ATOM 117 N PRO A 9 -0.295 -5.069 3.805 1.00 0.00 N ATOM 118 CA PRO A 9 -1.485 -4.294 4.136 1.00 0.00 C ATOM 119 C PRO A 9 -1.202 -3.210 5.173 1.00 0.00 C ATOM 120 O PRO A 9 -0.400 -3.399 6.099 1.00 0.00 O ATOM 121 CB PRO A 9 -2.463 -5.335 4.688 1.00 0.00 C ATOM 122 CG PRO A 9 -1.604 -6.449 5.172 1.00 0.00 C ATOM 123 CD PRO A 9 -0.394 -6.463 4.283 1.00 0.00 C ATOM 0 HA PRO A 9 -1.872 -3.759 3.269 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.066 -4.921 5.496 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.154 -5.675 3.917 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.320 -6.297 6.213 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.135 -7.400 5.122 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.500 -6.764 4.829 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.513 -7.163 3.456 1.00 0.00 H new ATOM 131 N SER A 10 -1.830 -2.081 4.999 1.00 0.00 N ATOM 132 CA SER A 10 -1.664 -0.976 5.889 1.00 0.00 C ATOM 133 C SER A 10 -2.696 -1.024 7.021 1.00 0.00 C ATOM 134 O SER A 10 -3.826 -1.499 6.831 1.00 0.00 O ATOM 135 CB SER A 10 -1.788 0.319 5.085 1.00 0.00 C ATOM 136 OG SER A 10 -2.959 0.294 4.277 1.00 0.00 O ATOM 0 H SER A 10 -2.475 -1.905 4.229 1.00 0.00 H new ATOM 0 HA SER A 10 -0.679 -1.023 6.353 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.825 1.172 5.762 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.908 0.449 4.456 1.00 0.00 H new ATOM 0 HG SER A 10 -2.708 0.145 3.341 1.00 0.00 H new ATOM 142 N GLY A 11 -2.288 -0.611 8.193 1.00 0.00 N ATOM 143 CA GLY A 11 -3.197 -0.486 9.304 1.00 0.00 C ATOM 144 C GLY A 11 -3.608 0.959 9.468 1.00 0.00 C ATOM 145 O GLY A 11 -4.623 1.277 10.097 1.00 0.00 O ATOM 0 H GLY A 11 -1.324 -0.353 8.404 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.077 -1.107 9.138 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.722 -0.844 10.217 1.00 0.00 H new ATOM 149 N THR A 12 -2.812 1.829 8.902 1.00 0.00 N ATOM 150 CA THR A 12 -3.050 3.244 8.903 1.00 0.00 C ATOM 151 C THR A 12 -4.154 3.610 7.905 1.00 0.00 C ATOM 152 O THR A 12 -5.156 4.244 8.257 1.00 0.00 O ATOM 153 CB THR A 12 -1.748 3.942 8.522 1.00 0.00 C ATOM 154 OG1 THR A 12 -1.128 3.180 7.461 1.00 0.00 O ATOM 155 CG2 THR A 12 -0.805 4.032 9.715 1.00 0.00 C ATOM 0 H THR A 12 -1.957 1.562 8.415 1.00 0.00 H new ATOM 0 HA THR A 12 -3.378 3.562 9.893 1.00 0.00 H new ATOM 0 HB THR A 12 -1.962 4.959 8.193 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.848 3.786 6.744 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.115 4.534 9.415 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.283 4.598 10.515 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.571 3.028 10.071 1.00 0.00 H new ATOM 163 N TRP A 13 -3.968 3.197 6.674 1.00 0.00 N ATOM 164 CA TRP A 13 -4.920 3.457 5.627 1.00 0.00 C ATOM 165 C TRP A 13 -6.070 2.454 5.750 1.00 0.00 C ATOM 166 O TRP A 13 -5.850 1.267 6.004 1.00 0.00 O ATOM 167 CB TRP A 13 -4.232 3.315 4.258 1.00 0.00 C ATOM 168 CG TRP A 13 -5.019 3.838 3.078 1.00 0.00 C ATOM 169 CD1 TRP A 13 -6.206 3.368 2.588 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.626 4.903 2.202 1.00 0.00 C ATOM 171 NE1 TRP A 13 -6.589 4.110 1.498 1.00 0.00 N ATOM 172 CE2 TRP A 13 -5.632 5.048 1.237 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.524 5.756 2.154 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -5.569 6.009 0.235 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -3.461 6.708 1.157 1.00 0.00 C ATOM 176 CH2 TRP A 13 -4.479 6.826 0.210 1.00 0.00 C ATOM 0 H TRP A 13 -3.149 2.670 6.372 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.311 4.471 5.716 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.276 3.837 4.295 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.013 2.261 4.088 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.760 2.536 2.998 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -7.451 3.981 0.968 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.733 5.673 2.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.356 6.105 -0.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.611 7.372 1.109 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.401 7.581 -0.559 1.00 0.00 H new ATOM 187 N SER A 14 -7.271 2.929 5.620 1.00 0.00 N ATOM 188 CA SER A 14 -8.442 2.096 5.657 1.00 0.00 C ATOM 189 C SER A 14 -9.490 2.680 4.714 1.00 0.00 C ATOM 190 O SER A 14 -9.416 3.871 4.354 1.00 0.00 O ATOM 191 CB SER A 14 -8.985 1.996 7.096 1.00 0.00 C ATOM 192 OG SER A 14 -8.006 1.432 7.980 1.00 0.00 O ATOM 0 H SER A 14 -7.472 3.920 5.483 1.00 0.00 H new ATOM 0 HA SER A 14 -8.190 1.087 5.331 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.271 2.987 7.450 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.885 1.382 7.106 1.00 0.00 H new ATOM 0 HG SER A 14 -8.375 1.381 8.887 1.00 0.00 H new ATOM 198 N GLY A 15 -10.411 1.860 4.279 1.00 0.00 N ATOM 199 CA GLY A 15 -11.456 2.318 3.407 1.00 0.00 C ATOM 200 C GLY A 15 -11.182 1.963 1.971 1.00 0.00 C ATOM 201 O GLY A 15 -11.271 0.796 1.589 1.00 0.00 O ATOM 0 H GLY A 15 -10.457 0.869 4.516 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -12.405 1.879 3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.560 3.399 3.501 1.00 0.00 H new ATOM 205 N HIS A 16 -10.807 2.941 1.194 1.00 0.00 N ATOM 206 CA HIS A 16 -10.562 2.757 -0.217 1.00 0.00 C ATOM 207 C HIS A 16 -9.270 3.468 -0.625 1.00 0.00 C ATOM 208 O HIS A 16 -8.930 4.512 -0.077 1.00 0.00 O ATOM 209 CB HIS A 16 -11.777 3.290 -1.023 1.00 0.00 C ATOM 210 CG HIS A 16 -11.636 3.237 -2.523 1.00 0.00 C ATOM 211 ND1 HIS A 16 -11.984 2.155 -3.303 1.00 0.00 N ATOM 212 CD2 HIS A 16 -11.153 4.171 -3.379 1.00 0.00 C ATOM 213 CE1 HIS A 16 -11.697 2.456 -4.575 1.00 0.00 C ATOM 214 NE2 HIS A 16 -11.191 3.674 -4.673 1.00 0.00 N ATOM 0 H HIS A 16 -10.661 3.896 1.520 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.440 1.696 -0.434 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.659 2.717 -0.738 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -11.960 4.324 -0.729 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -10.794 5.150 -3.097 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -11.857 1.792 -5.411 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -10.891 4.149 -5.524 1.00 0.00 H new ATOM 222 N CYS A 17 -8.545 2.870 -1.533 1.00 0.00 N ATOM 223 CA CYS A 17 -7.336 3.443 -2.083 1.00 0.00 C ATOM 224 C CYS A 17 -7.620 3.846 -3.518 1.00 0.00 C ATOM 225 O CYS A 17 -7.743 2.984 -4.394 1.00 0.00 O ATOM 226 CB CYS A 17 -6.201 2.410 -2.050 1.00 0.00 C ATOM 227 SG CYS A 17 -4.537 3.042 -2.494 1.00 0.00 S ATOM 0 H CYS A 17 -8.778 1.956 -1.920 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.030 4.309 -1.496 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.152 1.983 -1.048 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.454 1.597 -2.731 1.00 0.00 H new ATOM 232 N GLY A 18 -7.780 5.131 -3.751 1.00 0.00 N ATOM 233 CA GLY A 18 -8.086 5.603 -5.084 1.00 0.00 C ATOM 234 C GLY A 18 -6.876 6.185 -5.771 1.00 0.00 C ATOM 235 O GLY A 18 -6.829 6.284 -7.006 1.00 0.00 O ATOM 0 H GLY A 18 -7.704 5.861 -3.043 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.479 4.778 -5.679 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.870 6.358 -5.030 1.00 0.00 H new ATOM 239 N SER A 19 -5.896 6.564 -4.991 1.00 0.00 N ATOM 240 CA SER A 19 -4.692 7.130 -5.527 1.00 0.00 C ATOM 241 C SER A 19 -3.466 6.393 -5.007 1.00 0.00 C ATOM 242 O SER A 19 -3.166 6.408 -3.800 1.00 0.00 O ATOM 243 CB SER A 19 -4.627 8.641 -5.245 1.00 0.00 C ATOM 244 OG SER A 19 -4.858 8.926 -3.873 1.00 0.00 O ATOM 0 H SER A 19 -5.913 6.488 -3.974 1.00 0.00 H new ATOM 0 HA SER A 19 -4.702 7.006 -6.610 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.650 9.025 -5.538 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.368 9.158 -5.855 1.00 0.00 H new ATOM 0 HG SER A 19 -5.539 9.627 -3.795 1.00 0.00 H new ATOM 250 N SER A 20 -2.764 5.750 -5.907 1.00 0.00 N ATOM 251 CA SER A 20 -1.598 5.001 -5.569 1.00 0.00 C ATOM 252 C SER A 20 -0.429 5.928 -5.235 1.00 0.00 C ATOM 253 O SER A 20 0.480 5.551 -4.498 1.00 0.00 O ATOM 254 CB SER A 20 -1.274 4.023 -6.699 1.00 0.00 C ATOM 255 OG SER A 20 -1.380 4.661 -7.965 1.00 0.00 O ATOM 0 H SER A 20 -2.995 5.737 -6.900 1.00 0.00 H new ATOM 0 HA SER A 20 -1.787 4.416 -4.669 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.266 3.630 -6.568 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.955 3.173 -6.657 1.00 0.00 H new ATOM 0 HG SER A 20 -1.167 4.019 -8.674 1.00 0.00 H new ATOM 261 N SER A 21 -0.483 7.147 -5.736 1.00 0.00 N ATOM 262 CA SER A 21 0.521 8.142 -5.461 1.00 0.00 C ATOM 263 C SER A 21 0.448 8.579 -3.990 1.00 0.00 C ATOM 264 O SER A 21 1.474 8.724 -3.314 1.00 0.00 O ATOM 265 CB SER A 21 0.288 9.318 -6.386 1.00 0.00 C ATOM 266 OG SER A 21 -1.075 9.714 -6.316 1.00 0.00 O ATOM 0 H SER A 21 -1.232 7.471 -6.348 1.00 0.00 H new ATOM 0 HA SER A 21 1.516 7.732 -5.633 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.934 10.149 -6.104 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.547 9.046 -7.409 1.00 0.00 H new ATOM 0 HG SER A 21 -1.225 10.476 -6.913 1.00 0.00 H new ATOM 272 N LYS A 22 -0.760 8.734 -3.486 1.00 0.00 N ATOM 273 CA LYS A 22 -0.947 9.105 -2.105 1.00 0.00 C ATOM 274 C LYS A 22 -0.747 7.906 -1.211 1.00 0.00 C ATOM 275 O LYS A 22 -0.234 8.035 -0.110 1.00 0.00 O ATOM 276 CB LYS A 22 -2.290 9.788 -1.870 1.00 0.00 C ATOM 277 CG LYS A 22 -2.420 11.097 -2.633 1.00 0.00 C ATOM 278 CD LYS A 22 -3.695 11.839 -2.293 1.00 0.00 C ATOM 279 CE LYS A 22 -3.776 13.137 -3.075 1.00 0.00 C ATOM 280 NZ LYS A 22 -4.950 13.943 -2.700 1.00 0.00 N ATOM 0 H LYS A 22 -1.623 8.608 -4.014 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.189 9.845 -1.847 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.093 9.115 -2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.415 9.979 -0.804 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.563 11.732 -2.409 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.395 10.894 -3.704 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.559 11.215 -2.522 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.727 12.048 -1.224 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.870 13.718 -2.905 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.816 12.914 -4.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.963 14.819 -3.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.817 13.400 -2.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.900 14.179 -1.688 1.00 0.00 H new ATOM 294 N CYS A 23 -1.137 6.737 -1.705 1.00 0.00 N ATOM 295 CA CYS A 23 -0.873 5.470 -1.016 1.00 0.00 C ATOM 296 C CYS A 23 0.631 5.311 -0.783 1.00 0.00 C ATOM 297 O CYS A 23 1.084 5.103 0.353 1.00 0.00 O ATOM 298 CB CYS A 23 -1.410 4.296 -1.847 1.00 0.00 C ATOM 299 SG CYS A 23 -0.958 2.626 -1.250 1.00 0.00 S ATOM 0 H CYS A 23 -1.641 6.636 -2.586 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.382 5.475 -0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.497 4.367 -1.882 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.051 4.405 -2.870 1.00 0.00 H new ATOM 304 N SER A 24 1.407 5.481 -1.848 1.00 0.00 N ATOM 305 CA SER A 24 2.836 5.373 -1.766 1.00 0.00 C ATOM 306 C SER A 24 3.436 6.452 -0.877 1.00 0.00 C ATOM 307 O SER A 24 4.329 6.163 -0.069 1.00 0.00 O ATOM 308 CB SER A 24 3.462 5.346 -3.160 1.00 0.00 C ATOM 309 OG SER A 24 2.974 6.387 -3.980 1.00 0.00 O ATOM 0 H SER A 24 1.054 5.696 -2.781 1.00 0.00 H new ATOM 0 HA SER A 24 3.074 4.422 -1.289 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.545 5.431 -3.073 1.00 0.00 H new ATOM 0 HB3 SER A 24 3.255 4.386 -3.632 1.00 0.00 H new ATOM 0 HG SER A 24 2.131 6.108 -4.396 1.00 0.00 H new ATOM 315 N GLN A 25 2.925 7.682 -0.994 1.00 0.00 N ATOM 316 CA GLN A 25 3.368 8.766 -0.141 1.00 0.00 C ATOM 317 C GLN A 25 3.103 8.420 1.311 1.00 0.00 C ATOM 318 O GLN A 25 3.963 8.596 2.147 1.00 0.00 O ATOM 319 CB GLN A 25 2.695 10.098 -0.511 1.00 0.00 C ATOM 320 CG GLN A 25 3.074 11.260 0.411 1.00 0.00 C ATOM 321 CD GLN A 25 4.572 11.507 0.469 1.00 0.00 C ATOM 322 OE1 GLN A 25 5.296 11.276 -0.506 1.00 0.00 O ATOM 323 NE2 GLN A 25 5.047 11.963 1.595 1.00 0.00 N ATOM 0 H GLN A 25 2.208 7.941 -1.671 1.00 0.00 H new ATOM 0 HA GLN A 25 4.440 8.895 -0.291 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.963 10.357 -1.535 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.613 9.966 -0.488 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.575 12.166 0.068 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.706 11.054 1.416 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.419 12.142 2.378 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.047 12.141 1.692 1.00 0.00 H new ATOM 332 N GLN A 26 1.921 7.892 1.580 1.00 0.00 N ATOM 333 CA GLN A 26 1.531 7.481 2.912 1.00 0.00 C ATOM 334 C GLN A 26 2.517 6.465 3.473 1.00 0.00 C ATOM 335 O GLN A 26 2.998 6.626 4.580 1.00 0.00 O ATOM 336 CB GLN A 26 0.070 6.948 2.907 1.00 0.00 C ATOM 337 CG GLN A 26 -0.473 6.479 4.266 1.00 0.00 C ATOM 338 CD GLN A 26 -0.036 5.074 4.668 1.00 0.00 C ATOM 339 OE1 GLN A 26 0.152 4.797 5.838 1.00 0.00 O ATOM 340 NE2 GLN A 26 0.068 4.172 3.716 1.00 0.00 N ATOM 0 H GLN A 26 1.202 7.737 0.873 1.00 0.00 H new ATOM 0 HA GLN A 26 1.558 8.347 3.574 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.583 7.734 2.527 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.009 6.116 2.205 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.150 7.181 5.035 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.562 6.514 4.240 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.096 4.435 2.744 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.312 3.210 3.950 1.00 0.00 H new ATOM 349 N CYS A 27 2.839 5.460 2.696 1.00 0.00 N ATOM 350 CA CYS A 27 3.752 4.419 3.142 1.00 0.00 C ATOM 351 C CYS A 27 5.163 4.958 3.428 1.00 0.00 C ATOM 352 O CYS A 27 5.776 4.589 4.439 1.00 0.00 O ATOM 353 CB CYS A 27 3.781 3.263 2.148 1.00 0.00 C ATOM 354 SG CYS A 27 2.159 2.456 1.924 1.00 0.00 S ATOM 0 H CYS A 27 2.485 5.335 1.748 1.00 0.00 H new ATOM 0 HA CYS A 27 3.372 4.040 4.091 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.131 3.632 1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.504 2.521 2.487 1.00 0.00 H new ATOM 359 N LYS A 28 5.644 5.864 2.574 1.00 0.00 N ATOM 360 CA LYS A 28 6.978 6.466 2.745 1.00 0.00 C ATOM 361 C LYS A 28 6.980 7.456 3.904 1.00 0.00 C ATOM 362 O LYS A 28 7.994 7.664 4.563 1.00 0.00 O ATOM 363 CB LYS A 28 7.384 7.218 1.482 1.00 0.00 C ATOM 364 CG LYS A 28 7.449 6.375 0.233 1.00 0.00 C ATOM 365 CD LYS A 28 7.649 7.252 -0.983 1.00 0.00 C ATOM 366 CE LYS A 28 7.584 6.463 -2.273 1.00 0.00 C ATOM 367 NZ LYS A 28 7.737 7.333 -3.457 1.00 0.00 N ATOM 0 H LYS A 28 5.134 6.200 1.757 1.00 0.00 H new ATOM 0 HA LYS A 28 7.680 5.658 2.948 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.677 8.031 1.318 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.360 7.674 1.646 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.267 5.659 0.312 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.530 5.799 0.127 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.887 8.031 -0.997 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.615 7.752 -0.913 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.367 5.705 -2.275 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.631 5.937 -2.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.687 6.756 -4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.975 8.041 -3.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.657 7.816 -3.416 1.00 0.00 H new ATOM 381 N ASP A 29 5.858 8.092 4.106 1.00 0.00 N ATOM 382 CA ASP A 29 5.697 9.094 5.150 1.00 0.00 C ATOM 383 C ASP A 29 5.518 8.447 6.511 1.00 0.00 C ATOM 384 O ASP A 29 6.173 8.823 7.483 1.00 0.00 O ATOM 385 CB ASP A 29 4.489 9.975 4.833 1.00 0.00 C ATOM 386 CG ASP A 29 4.214 11.015 5.881 1.00 0.00 C ATOM 387 OD1 ASP A 29 3.593 10.695 6.893 1.00 0.00 O ATOM 388 OD2 ASP A 29 4.560 12.186 5.678 1.00 0.00 O ATOM 0 H ASP A 29 5.017 7.935 3.551 1.00 0.00 H new ATOM 0 HA ASP A 29 6.600 9.703 5.181 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.652 10.470 3.875 1.00 0.00 H new ATOM 0 HB3 ASP A 29 3.608 9.343 4.720 1.00 0.00 H new ATOM 393 N ARG A 30 4.650 7.476 6.573 1.00 0.00 N ATOM 394 CA ARG A 30 4.340 6.802 7.814 1.00 0.00 C ATOM 395 C ARG A 30 5.453 5.885 8.257 1.00 0.00 C ATOM 396 O ARG A 30 5.857 5.917 9.418 1.00 0.00 O ATOM 397 CB ARG A 30 3.017 6.023 7.723 1.00 0.00 C ATOM 398 CG ARG A 30 1.742 6.825 8.017 1.00 0.00 C ATOM 399 CD ARG A 30 1.593 8.080 7.168 1.00 0.00 C ATOM 400 NE ARG A 30 0.291 8.716 7.391 1.00 0.00 N ATOM 401 CZ ARG A 30 0.025 10.032 7.325 1.00 0.00 C ATOM 402 NH1 ARG A 30 0.999 10.914 7.157 1.00 0.00 N ATOM 403 NH2 ARG A 30 -1.225 10.462 7.478 1.00 0.00 N ATOM 0 H ARG A 30 4.134 7.125 5.766 1.00 0.00 H new ATOM 0 HA ARG A 30 4.229 7.583 8.566 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.935 5.602 6.721 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.063 5.185 8.418 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.876 6.184 7.855 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.737 7.108 9.070 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.391 8.783 7.409 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.701 7.825 6.114 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.489 8.100 7.618 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.965 10.597 7.076 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.783 11.910 7.109 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.977 9.794 7.645 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.431 11.460 7.429 1.00 0.00 H new ATOM 417 N GLU A 31 5.970 5.090 7.354 1.00 0.00 N ATOM 418 CA GLU A 31 6.963 4.122 7.722 1.00 0.00 C ATOM 419 C GLU A 31 8.152 4.169 6.782 1.00 0.00 C ATOM 420 O GLU A 31 8.288 5.086 5.983 1.00 0.00 O ATOM 421 CB GLU A 31 6.334 2.728 7.800 1.00 0.00 C ATOM 422 CG GLU A 31 5.297 2.604 8.907 1.00 0.00 C ATOM 423 CD GLU A 31 4.603 1.280 8.936 1.00 0.00 C ATOM 424 OE1 GLU A 31 5.199 0.286 9.387 1.00 0.00 O ATOM 425 OE2 GLU A 31 3.435 1.204 8.527 1.00 0.00 O ATOM 0 H GLU A 31 5.719 5.096 6.365 1.00 0.00 H new ATOM 0 HA GLU A 31 7.346 4.368 8.713 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.867 2.492 6.844 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.119 1.990 7.961 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.783 2.770 9.868 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.553 3.391 8.786 1.00 0.00 H new ATOM 432 N HIS A 32 8.990 3.170 6.866 1.00 0.00 N ATOM 433 CA HIS A 32 10.254 3.136 6.140 1.00 0.00 C ATOM 434 C HIS A 32 10.092 2.462 4.772 1.00 0.00 C ATOM 435 O HIS A 32 11.064 1.940 4.201 1.00 0.00 O ATOM 436 CB HIS A 32 11.308 2.369 6.972 1.00 0.00 C ATOM 437 CG HIS A 32 11.534 2.901 8.373 1.00 0.00 C ATOM 438 ND1 HIS A 32 12.602 3.694 8.744 1.00 0.00 N ATOM 439 CD2 HIS A 32 10.811 2.701 9.510 1.00 0.00 C ATOM 440 CE1 HIS A 32 12.501 3.944 10.057 1.00 0.00 C ATOM 441 NE2 HIS A 32 11.428 3.360 10.570 1.00 0.00 N ATOM 0 H HIS A 32 8.823 2.345 7.442 1.00 0.00 H new ATOM 0 HA HIS A 32 10.582 4.163 5.978 1.00 0.00 H new ATOM 0 HB2 HIS A 32 11.003 1.325 7.042 1.00 0.00 H new ATOM 0 HB3 HIS A 32 12.256 2.389 6.435 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.902 2.122 9.579 1.00 0.00 H new ATOM 0 HE1 HIS A 32 13.201 4.542 10.622 1.00 0.00 H new ATOM 0 HE2 HIS A 32 11.118 3.388 11.541 1.00 0.00 H new ATOM 449 N PHE A 33 8.891 2.510 4.216 1.00 0.00 N ATOM 450 CA PHE A 33 8.637 1.866 2.948 1.00 0.00 C ATOM 451 C PHE A 33 8.951 2.825 1.826 1.00 0.00 C ATOM 452 O PHE A 33 8.060 3.450 1.257 1.00 0.00 O ATOM 453 CB PHE A 33 7.190 1.366 2.827 1.00 0.00 C ATOM 454 CG PHE A 33 6.761 0.433 3.921 1.00 0.00 C ATOM 455 CD1 PHE A 33 7.309 -0.831 4.033 1.00 0.00 C ATOM 456 CD2 PHE A 33 5.799 0.819 4.831 1.00 0.00 C ATOM 457 CE1 PHE A 33 6.904 -1.690 5.039 1.00 0.00 C ATOM 458 CE2 PHE A 33 5.394 -0.034 5.833 1.00 0.00 C ATOM 459 CZ PHE A 33 5.948 -1.289 5.937 1.00 0.00 C ATOM 0 H PHE A 33 8.086 2.986 4.623 1.00 0.00 H new ATOM 0 HA PHE A 33 9.284 0.991 2.884 1.00 0.00 H new ATOM 0 HB2 PHE A 33 6.521 2.227 2.817 1.00 0.00 H new ATOM 0 HB3 PHE A 33 7.073 0.860 1.869 1.00 0.00 H new ATOM 0 HD1 PHE A 33 8.061 -1.151 3.328 1.00 0.00 H new ATOM 0 HD2 PHE A 33 5.358 1.802 4.757 1.00 0.00 H new ATOM 0 HE1 PHE A 33 7.340 -2.675 5.117 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.640 0.283 6.539 1.00 0.00 H new ATOM 0 HZ PHE A 33 5.631 -1.957 6.724 1.00 0.00 H new ATOM 469 N ALA A 34 10.227 2.961 1.540 1.00 0.00 N ATOM 470 CA ALA A 34 10.726 3.883 0.524 1.00 0.00 C ATOM 471 C ALA A 34 10.242 3.522 -0.881 1.00 0.00 C ATOM 472 O ALA A 34 10.273 4.351 -1.791 1.00 0.00 O ATOM 473 CB ALA A 34 12.241 3.935 0.568 1.00 0.00 C ATOM 0 H ALA A 34 10.962 2.431 2.008 1.00 0.00 H new ATOM 0 HA ALA A 34 10.323 4.869 0.753 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.604 4.625 -0.194 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.565 4.276 1.551 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.645 2.941 0.378 1.00 0.00 H new ATOM 479 N TYR A 35 9.786 2.295 -1.054 1.00 0.00 N ATOM 480 CA TYR A 35 9.292 1.841 -2.341 1.00 0.00 C ATOM 481 C TYR A 35 7.830 2.205 -2.515 1.00 0.00 C ATOM 482 O TYR A 35 7.230 1.936 -3.550 1.00 0.00 O ATOM 483 CB TYR A 35 9.515 0.338 -2.522 1.00 0.00 C ATOM 484 CG TYR A 35 10.968 -0.045 -2.415 1.00 0.00 C ATOM 485 CD1 TYR A 35 11.838 0.161 -3.472 1.00 0.00 C ATOM 486 CD2 TYR A 35 11.469 -0.581 -1.250 1.00 0.00 C ATOM 487 CE1 TYR A 35 13.176 -0.152 -3.369 1.00 0.00 C ATOM 488 CE2 TYR A 35 12.805 -0.904 -1.133 1.00 0.00 C ATOM 489 CZ TYR A 35 13.656 -0.683 -2.197 1.00 0.00 C ATOM 490 OH TYR A 35 14.988 -0.992 -2.088 1.00 0.00 O ATOM 0 H TYR A 35 9.747 1.592 -0.316 1.00 0.00 H new ATOM 0 HA TYR A 35 9.860 2.352 -3.118 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.943 -0.204 -1.769 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.132 0.031 -3.495 1.00 0.00 H new ATOM 0 HD1 TYR A 35 11.461 0.575 -4.395 1.00 0.00 H new ATOM 0 HD2 TYR A 35 10.806 -0.751 -0.415 1.00 0.00 H new ATOM 0 HE1 TYR A 35 13.841 0.019 -4.203 1.00 0.00 H new ATOM 0 HE2 TYR A 35 13.183 -1.327 -0.214 1.00 0.00 H new ATOM 0 HH TYR A 35 15.101 -1.734 -1.458 1.00 0.00 H new ATOM 500 N GLY A 36 7.263 2.816 -1.496 1.00 0.00 N ATOM 501 CA GLY A 36 5.924 3.292 -1.582 1.00 0.00 C ATOM 502 C GLY A 36 4.899 2.234 -1.322 1.00 0.00 C ATOM 503 O GLY A 36 5.004 1.481 -0.356 1.00 0.00 O ATOM 0 H GLY A 36 7.721 2.989 -0.601 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.788 4.103 -0.866 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.759 3.712 -2.574 1.00 0.00 H new ATOM 507 N GLY A 37 3.936 2.163 -2.196 1.00 0.00 N ATOM 508 CA GLY A 37 2.839 1.274 -2.051 1.00 0.00 C ATOM 509 C GLY A 37 1.928 1.406 -3.228 1.00 0.00 C ATOM 510 O GLY A 37 2.139 2.292 -4.069 1.00 0.00 O ATOM 0 H GLY A 37 3.898 2.734 -3.040 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.198 0.248 -1.969 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.297 1.496 -1.132 1.00 0.00 H new ATOM 514 N ALA A 38 0.951 0.564 -3.312 1.00 0.00 N ATOM 515 CA ALA A 38 0.016 0.575 -4.406 1.00 0.00 C ATOM 516 C ALA A 38 -1.360 0.210 -3.899 1.00 0.00 C ATOM 517 O ALA A 38 -1.503 -0.330 -2.796 1.00 0.00 O ATOM 518 CB ALA A 38 0.458 -0.399 -5.494 1.00 0.00 C ATOM 0 H ALA A 38 0.771 -0.162 -2.619 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.017 1.576 -4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.260 -0.379 -6.314 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.441 -0.109 -5.865 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.509 -1.407 -5.081 1.00 0.00 H new ATOM 524 N CYS A 39 -2.355 0.498 -4.678 1.00 0.00 N ATOM 525 CA CYS A 39 -3.705 0.183 -4.321 1.00 0.00 C ATOM 526 C CYS A 39 -3.997 -1.236 -4.788 1.00 0.00 C ATOM 527 O CYS A 39 -4.004 -1.514 -5.983 1.00 0.00 O ATOM 528 CB CYS A 39 -4.674 1.180 -4.972 1.00 0.00 C ATOM 529 SG CYS A 39 -4.403 2.942 -4.532 1.00 0.00 S ATOM 0 H CYS A 39 -2.255 0.959 -5.582 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.837 0.252 -3.241 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.601 1.078 -6.055 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.692 0.906 -4.694 1.00 0.00 H new ATOM 534 N HIS A 40 -4.217 -2.123 -3.856 1.00 0.00 N ATOM 535 CA HIS A 40 -4.406 -3.526 -4.146 1.00 0.00 C ATOM 536 C HIS A 40 -5.790 -3.944 -3.662 1.00 0.00 C ATOM 537 O HIS A 40 -6.251 -3.489 -2.604 1.00 0.00 O ATOM 538 CB HIS A 40 -3.271 -4.334 -3.463 1.00 0.00 C ATOM 539 CG HIS A 40 -3.266 -5.830 -3.675 1.00 0.00 C ATOM 540 ND1 HIS A 40 -2.545 -6.464 -4.664 1.00 0.00 N ATOM 541 CD2 HIS A 40 -3.861 -6.818 -2.961 1.00 0.00 C ATOM 542 CE1 HIS A 40 -2.713 -7.779 -4.530 1.00 0.00 C ATOM 543 NE2 HIS A 40 -3.508 -8.054 -3.503 1.00 0.00 N ATOM 0 H HIS A 40 -4.271 -1.894 -2.863 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.355 -3.723 -5.217 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.317 -3.940 -3.814 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.319 -4.145 -2.391 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.506 -6.671 -2.108 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.262 -8.522 -5.171 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.800 -8.976 -3.178 1.00 0.00 H new ATOM 551 N TYR A 41 -6.462 -4.763 -4.436 1.00 0.00 N ATOM 552 CA TYR A 41 -7.795 -5.180 -4.106 1.00 0.00 C ATOM 553 C TYR A 41 -7.761 -6.292 -3.093 1.00 0.00 C ATOM 554 O TYR A 41 -7.055 -7.299 -3.259 1.00 0.00 O ATOM 555 CB TYR A 41 -8.581 -5.621 -5.352 1.00 0.00 C ATOM 556 CG TYR A 41 -10.070 -5.835 -5.090 1.00 0.00 C ATOM 557 CD1 TYR A 41 -10.572 -7.061 -4.656 1.00 0.00 C ATOM 558 CD2 TYR A 41 -10.972 -4.803 -5.279 1.00 0.00 C ATOM 559 CE1 TYR A 41 -11.920 -7.235 -4.426 1.00 0.00 C ATOM 560 CE2 TYR A 41 -12.312 -4.969 -5.048 1.00 0.00 C ATOM 561 CZ TYR A 41 -12.784 -6.183 -4.622 1.00 0.00 C ATOM 562 OH TYR A 41 -14.128 -6.349 -4.413 1.00 0.00 O ATOM 0 H TYR A 41 -6.099 -5.154 -5.305 1.00 0.00 H new ATOM 0 HA TYR A 41 -8.310 -4.320 -3.677 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -8.462 -4.869 -6.132 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -8.151 -6.547 -5.734 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -9.895 -7.887 -4.498 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -10.611 -3.843 -5.617 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -12.295 -8.192 -4.094 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -12.994 -4.146 -5.201 1.00 0.00 H new ATOM 0 HH TYR A 41 -14.594 -5.507 -4.596 1.00 0.00 H new ATOM 572 N GLN A 42 -8.505 -6.104 -2.067 1.00 0.00 N ATOM 573 CA GLN A 42 -8.675 -7.049 -1.024 1.00 0.00 C ATOM 574 C GLN A 42 -10.147 -7.007 -0.700 1.00 0.00 C ATOM 575 O GLN A 42 -10.837 -6.117 -1.176 1.00 0.00 O ATOM 576 CB GLN A 42 -7.825 -6.635 0.192 1.00 0.00 C ATOM 577 CG GLN A 42 -7.904 -7.581 1.382 1.00 0.00 C ATOM 578 CD GLN A 42 -7.031 -7.154 2.536 1.00 0.00 C ATOM 579 OE1 GLN A 42 -6.777 -5.973 2.744 1.00 0.00 O ATOM 580 NE2 GLN A 42 -6.578 -8.097 3.302 1.00 0.00 N ATOM 0 H GLN A 42 -9.038 -5.246 -1.923 1.00 0.00 H new ATOM 0 HA GLN A 42 -8.357 -8.053 -1.304 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -6.784 -6.555 -0.121 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -8.138 -5.642 0.515 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -8.938 -7.644 1.720 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.611 -8.581 1.063 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -6.807 -9.071 3.102 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -5.992 -7.865 4.104 1.00 0.00 H new ATOM 589 N PHE A 43 -10.643 -7.951 0.029 1.00 0.00 N ATOM 590 CA PHE A 43 -12.014 -7.900 0.421 1.00 0.00 C ATOM 591 C PHE A 43 -12.131 -6.900 1.581 1.00 0.00 C ATOM 592 O PHE A 43 -11.319 -6.951 2.523 1.00 0.00 O ATOM 593 CB PHE A 43 -12.499 -9.292 0.847 1.00 0.00 C ATOM 594 CG PHE A 43 -13.984 -9.411 1.066 1.00 0.00 C ATOM 595 CD1 PHE A 43 -14.827 -9.680 0.003 1.00 0.00 C ATOM 596 CD2 PHE A 43 -14.535 -9.265 2.327 1.00 0.00 C ATOM 597 CE1 PHE A 43 -16.187 -9.799 0.193 1.00 0.00 C ATOM 598 CE2 PHE A 43 -15.895 -9.384 2.524 1.00 0.00 C ATOM 599 CZ PHE A 43 -16.722 -9.650 1.454 1.00 0.00 C ATOM 0 H PHE A 43 -10.124 -8.763 0.364 1.00 0.00 H new ATOM 0 HA PHE A 43 -12.639 -7.579 -0.412 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -12.201 -10.013 0.085 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.988 -9.572 1.768 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -14.415 -9.798 -0.988 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -13.891 -9.055 3.168 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -16.833 -10.009 -0.646 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -16.311 -9.269 3.514 1.00 0.00 H new ATOM 0 HZ PHE A 43 -17.788 -9.742 1.604 1.00 0.00 H new ATOM 609 N PRO A 44 -13.105 -5.985 1.552 1.00 0.00 N ATOM 610 CA PRO A 44 -14.092 -5.856 0.484 1.00 0.00 C ATOM 611 C PRO A 44 -13.808 -4.711 -0.527 1.00 0.00 C ATOM 612 O PRO A 44 -14.611 -4.465 -1.422 1.00 0.00 O ATOM 613 CB PRO A 44 -15.368 -5.533 1.287 1.00 0.00 C ATOM 614 CG PRO A 44 -14.902 -5.111 2.667 1.00 0.00 C ATOM 615 CD PRO A 44 -13.402 -5.041 2.614 1.00 0.00 C ATOM 0 HA PRO A 44 -14.125 -6.748 -0.141 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -15.939 -4.737 0.808 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -16.022 -6.403 1.346 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -15.325 -4.144 2.939 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.230 -5.826 3.422 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.046 -4.037 2.382 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -12.944 -5.330 3.560 1.00 0.00 H new ATOM 623 N SER A 45 -12.694 -4.020 -0.394 1.00 0.00 N ATOM 624 CA SER A 45 -12.401 -2.893 -1.264 1.00 0.00 C ATOM 625 C SER A 45 -10.902 -2.766 -1.566 1.00 0.00 C ATOM 626 O SER A 45 -10.059 -3.433 -0.941 1.00 0.00 O ATOM 627 CB SER A 45 -12.933 -1.595 -0.633 1.00 0.00 C ATOM 628 OG SER A 45 -14.356 -1.641 -0.483 1.00 0.00 O ATOM 0 H SER A 45 -11.977 -4.216 0.305 1.00 0.00 H new ATOM 0 HA SER A 45 -12.904 -3.070 -2.215 1.00 0.00 H new ATOM 0 HB2 SER A 45 -12.466 -1.442 0.340 1.00 0.00 H new ATOM 0 HB3 SER A 45 -12.657 -0.744 -1.256 1.00 0.00 H new ATOM 0 HG SER A 45 -14.669 -0.805 -0.078 1.00 0.00 H new ATOM 634 N VAL A 46 -10.581 -1.932 -2.539 1.00 0.00 N ATOM 635 CA VAL A 46 -9.205 -1.644 -2.886 1.00 0.00 C ATOM 636 C VAL A 46 -8.554 -0.893 -1.733 1.00 0.00 C ATOM 637 O VAL A 46 -8.991 0.197 -1.379 1.00 0.00 O ATOM 638 CB VAL A 46 -9.106 -0.785 -4.172 1.00 0.00 C ATOM 639 CG1 VAL A 46 -7.662 -0.538 -4.530 1.00 0.00 C ATOM 640 CG2 VAL A 46 -9.804 -1.458 -5.329 1.00 0.00 C ATOM 0 H VAL A 46 -11.267 -1.437 -3.109 1.00 0.00 H new ATOM 0 HA VAL A 46 -8.694 -2.589 -3.072 1.00 0.00 H new ATOM 0 HB VAL A 46 -9.597 0.168 -3.974 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -7.610 0.067 -5.435 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -7.170 -0.011 -3.713 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -7.161 -1.491 -4.701 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -9.719 -0.833 -6.218 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -9.341 -2.426 -5.520 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -10.857 -1.601 -5.085 1.00 0.00 H new ATOM 650 N LYS A 47 -7.527 -1.458 -1.169 1.00 0.00 N ATOM 651 CA LYS A 47 -6.873 -0.882 -0.025 1.00 0.00 C ATOM 652 C LYS A 47 -5.405 -0.590 -0.378 1.00 0.00 C ATOM 653 O LYS A 47 -4.892 -1.102 -1.367 1.00 0.00 O ATOM 654 CB LYS A 47 -7.003 -1.854 1.167 1.00 0.00 C ATOM 655 CG LYS A 47 -6.515 -1.323 2.504 1.00 0.00 C ATOM 656 CD LYS A 47 -6.736 -2.343 3.606 1.00 0.00 C ATOM 657 CE LYS A 47 -6.265 -1.812 4.941 1.00 0.00 C ATOM 658 NZ LYS A 47 -6.481 -2.775 6.035 1.00 0.00 N ATOM 0 H LYS A 47 -7.116 -2.335 -1.489 1.00 0.00 H new ATOM 0 HA LYS A 47 -7.340 0.061 0.259 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.051 -2.137 1.269 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.449 -2.763 0.933 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.455 -1.078 2.437 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.041 -0.400 2.747 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -7.795 -2.596 3.665 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.201 -3.262 3.368 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.204 -1.569 4.879 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.792 -0.885 5.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.695 -2.712 6.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.375 -2.555 6.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.526 -3.738 5.646 1.00 0.00 H new ATOM 672 N CYS A 48 -4.767 0.253 0.395 1.00 0.00 N ATOM 673 CA CYS A 48 -3.381 0.629 0.165 1.00 0.00 C ATOM 674 C CYS A 48 -2.449 -0.427 0.746 1.00 0.00 C ATOM 675 O CYS A 48 -2.591 -0.820 1.916 1.00 0.00 O ATOM 676 CB CYS A 48 -3.118 2.004 0.804 1.00 0.00 C ATOM 677 SG CYS A 48 -1.405 2.627 0.724 1.00 0.00 S ATOM 0 H CYS A 48 -5.190 0.703 1.207 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.190 0.694 -0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.769 2.734 0.322 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.414 1.955 1.852 1.00 0.00 H new ATOM 682 N PHE A 49 -1.561 -0.924 -0.068 1.00 0.00 N ATOM 683 CA PHE A 49 -0.577 -1.898 0.346 1.00 0.00 C ATOM 684 C PHE A 49 0.804 -1.342 0.104 1.00 0.00 C ATOM 685 O PHE A 49 1.138 -0.971 -1.015 1.00 0.00 O ATOM 686 CB PHE A 49 -0.746 -3.235 -0.394 1.00 0.00 C ATOM 687 CG PHE A 49 -1.927 -4.073 0.042 1.00 0.00 C ATOM 688 CD1 PHE A 49 -3.231 -3.660 -0.171 1.00 0.00 C ATOM 689 CD2 PHE A 49 -1.717 -5.294 0.650 1.00 0.00 C ATOM 690 CE1 PHE A 49 -4.295 -4.446 0.218 1.00 0.00 C ATOM 691 CE2 PHE A 49 -2.774 -6.080 1.043 1.00 0.00 C ATOM 692 CZ PHE A 49 -4.064 -5.656 0.828 1.00 0.00 C ATOM 0 H PHE A 49 -1.495 -0.664 -1.052 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.720 -2.096 1.408 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.841 -3.031 -1.461 1.00 0.00 H new ATOM 0 HB3 PHE A 49 0.163 -3.822 -0.261 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.417 -2.709 -0.648 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.707 -5.637 0.820 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.307 -4.112 0.044 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.591 -7.031 1.521 1.00 0.00 H new ATOM 0 HZ PHE A 49 -4.895 -6.273 1.138 1.00 0.00 H new ATOM 702 N CYS A 50 1.591 -1.303 1.138 1.00 0.00 N ATOM 703 CA CYS A 50 2.917 -0.726 1.091 1.00 0.00 C ATOM 704 C CYS A 50 3.913 -1.737 0.557 1.00 0.00 C ATOM 705 O CYS A 50 3.828 -2.919 0.876 1.00 0.00 O ATOM 706 CB CYS A 50 3.327 -0.280 2.489 1.00 0.00 C ATOM 707 SG CYS A 50 2.185 0.925 3.256 1.00 0.00 S ATOM 0 H CYS A 50 1.334 -1.674 2.053 1.00 0.00 H new ATOM 0 HA CYS A 50 2.906 0.136 0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.397 -1.157 3.132 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.323 0.160 2.440 1.00 0.00 H new ATOM 712 N LYS A 51 4.851 -1.287 -0.240 1.00 0.00 N ATOM 713 CA LYS A 51 5.830 -2.171 -0.816 1.00 0.00 C ATOM 714 C LYS A 51 7.100 -2.155 -0.016 1.00 0.00 C ATOM 715 O LYS A 51 7.826 -1.151 0.012 1.00 0.00 O ATOM 716 CB LYS A 51 6.137 -1.820 -2.274 1.00 0.00 C ATOM 717 CG LYS A 51 4.938 -1.951 -3.211 1.00 0.00 C ATOM 718 CD LYS A 51 5.320 -1.643 -4.650 1.00 0.00 C ATOM 719 CE LYS A 51 4.147 -1.843 -5.609 1.00 0.00 C ATOM 720 NZ LYS A 51 3.669 -3.243 -5.637 1.00 0.00 N ATOM 0 H LYS A 51 4.956 -0.308 -0.505 1.00 0.00 H new ATOM 0 HA LYS A 51 5.400 -3.172 -0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.510 -0.797 -2.320 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.937 -2.468 -2.632 1.00 0.00 H new ATOM 0 HG2 LYS A 51 4.535 -2.962 -3.149 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.148 -1.272 -2.890 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.673 -0.614 -4.719 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.148 -2.285 -4.951 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.326 -1.188 -5.315 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.448 -1.545 -6.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.326 -3.474 -6.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.451 -3.882 -5.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.894 -3.359 -4.953 1.00 0.00 H new ATOM 734 N ARG A 52 7.351 -3.231 0.667 1.00 0.00 N ATOM 735 CA ARG A 52 8.601 -3.383 1.363 1.00 0.00 C ATOM 736 C ARG A 52 9.488 -4.229 0.519 1.00 0.00 C ATOM 737 O ARG A 52 9.005 -4.961 -0.337 1.00 0.00 O ATOM 738 CB ARG A 52 8.459 -4.048 2.732 1.00 0.00 C ATOM 739 CG ARG A 52 7.870 -5.451 2.694 1.00 0.00 C ATOM 740 CD ARG A 52 8.276 -6.256 3.914 1.00 0.00 C ATOM 741 NE ARG A 52 9.718 -6.611 3.891 1.00 0.00 N ATOM 742 CZ ARG A 52 10.411 -7.154 4.910 1.00 0.00 C ATOM 743 NH1 ARG A 52 9.834 -7.347 6.093 1.00 0.00 N ATOM 744 NH2 ARG A 52 11.685 -7.492 4.735 1.00 0.00 N ATOM 0 H ARG A 52 6.710 -4.019 0.760 1.00 0.00 H new ATOM 0 HA ARG A 52 9.007 -2.386 1.535 1.00 0.00 H new ATOM 0 HB2 ARG A 52 9.441 -4.092 3.204 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.830 -3.420 3.363 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.783 -5.389 2.642 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.204 -5.963 1.791 1.00 0.00 H new ATOM 0 HD2 ARG A 52 8.058 -5.683 4.815 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.679 -7.167 3.963 1.00 0.00 H new ATOM 0 HE ARG A 52 10.228 -6.427 3.027 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.859 -7.083 6.234 1.00 0.00 H new ATOM 0 HH12 ARG A 52 10.367 -7.759 6.859 1.00 0.00 H new ATOM 0 HH21 ARG A 52 12.134 -7.340 3.832 1.00 0.00 H new ATOM 0 HH22 ARG A 52 12.214 -7.904 5.504 1.00 0.00 H new ATOM 758 N GLN A 53 10.750 -4.170 0.756 1.00 0.00 N ATOM 759 CA GLN A 53 11.645 -4.974 0.010 1.00 0.00 C ATOM 760 C GLN A 53 11.798 -6.289 0.730 1.00 0.00 C ATOM 761 O GLN A 53 11.848 -6.327 1.967 1.00 0.00 O ATOM 762 CB GLN A 53 12.991 -4.302 -0.116 1.00 0.00 C ATOM 763 CG GLN A 53 13.890 -4.947 -1.140 1.00 0.00 C ATOM 764 CD GLN A 53 15.292 -4.401 -1.111 1.00 0.00 C ATOM 765 OE1 GLN A 53 15.504 -3.242 -0.780 1.00 0.00 O ATOM 766 NE2 GLN A 53 16.249 -5.219 -1.430 1.00 0.00 N ATOM 0 H GLN A 53 11.184 -3.573 1.460 1.00 0.00 H new ATOM 0 HA GLN A 53 11.251 -5.127 -0.995 1.00 0.00 H new ATOM 0 HB2 GLN A 53 12.843 -3.255 -0.382 1.00 0.00 H new ATOM 0 HB3 GLN A 53 13.488 -4.317 0.854 1.00 0.00 H new ATOM 0 HG2 GLN A 53 13.920 -6.022 -0.965 1.00 0.00 H new ATOM 0 HG3 GLN A 53 13.467 -4.798 -2.134 1.00 0.00 H new ATOM 0 HE21 GLN A 53 16.031 -6.178 -1.701 1.00 0.00 H new ATOM 0 HE22 GLN A 53 17.218 -4.902 -1.410 1.00 0.00 H new ATOM 775 N CYS A 54 11.797 -7.340 0.006 1.00 0.00 N ATOM 776 CA CYS A 54 12.028 -8.617 0.573 1.00 0.00 C ATOM 777 C CYS A 54 13.325 -9.140 0.031 1.00 0.00 C ATOM 778 O CYS A 54 14.378 -8.869 0.661 1.00 0.00 O ATOM 779 CB CYS A 54 10.848 -9.556 0.321 1.00 0.00 C ATOM 780 SG CYS A 54 9.305 -8.997 1.136 1.00 0.00 S ATOM 781 OXT CYS A 54 13.342 -9.734 -1.060 1.00 0.00 O ATOM 0 H CYS A 54 11.636 -7.344 -1.001 1.00 0.00 H new ATOM 0 HA CYS A 54 12.110 -8.545 1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 54 10.677 -9.637 -0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 54 11.101 -10.554 0.679 1.00 0.00 H new