USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 316 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 30 HIS HE2 : A 30 HIS NE2 : A 47 ZNZN :(H bumps) USER MOD Set 1.1: A 22 HIS : no HD1:sc= -7.03! C(o=-8.7!,f=-12!) USER MOD Set 1.2: A 24 THR OG1 : rot 149:sc= -1.67! USER MOD Set 2.1: A 14 THR OG1 : rot 99:sc= 2.09 USER MOD Set 2.2: A 40 LYS NZ :NH3+ -109:sc= -1.45! (180deg=-1.96!) 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 MET CE :methyl -163:sc= -0.369 (180deg=-1.04) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0182 USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= -0.0438 (180deg=-0.0993) USER MOD Single : A 20 SER OG : rot 82:sc= 1.29 USER MOD Single : A 26 ASN : amide:sc= -0.0224 X(o=-0.022,f=-0.31) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -86:sc= 1.18 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.258) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 25.853 16.175 7.801 1.00 0.00 N ATOM 2 CA GLY A 1 24.933 16.108 6.644 1.00 0.00 C ATOM 3 C GLY A 1 23.499 15.912 7.079 1.00 0.00 C ATOM 4 O GLY A 1 23.195 14.993 7.840 1.00 0.00 O ATOM 0 H1 GLY A 1 26.827 16.310 7.463 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.585 16.973 8.412 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.794 15.289 8.343 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.014 17.026 6.061 1.00 0.00 H new ATOM 0 HA3 GLY A 1 25.230 15.288 5.990 1.00 0.00 H new ATOM 10 N SER A 2 22.612 16.764 6.590 1.00 0.00 N ATOM 11 CA SER A 2 21.199 16.662 6.912 1.00 0.00 C ATOM 12 C SER A 2 20.406 16.237 5.680 1.00 0.00 C ATOM 13 O SER A 2 20.830 16.484 4.549 1.00 0.00 O ATOM 14 CB SER A 2 20.677 18.003 7.437 1.00 0.00 C ATOM 15 OG SER A 2 21.679 18.697 8.168 1.00 0.00 O ATOM 0 H SER A 2 22.848 17.536 5.967 1.00 0.00 H new ATOM 0 HA SER A 2 21.072 15.908 7.688 1.00 0.00 H new ATOM 0 HB2 SER A 2 20.342 18.618 6.601 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.810 17.833 8.075 1.00 0.00 H new ATOM 0 HG SER A 2 21.318 19.550 8.489 1.00 0.00 H new ATOM 21 N MET A 3 19.253 15.623 5.901 1.00 0.00 N ATOM 22 CA MET A 3 18.396 15.204 4.804 1.00 0.00 C ATOM 23 C MET A 3 17.849 16.421 4.066 1.00 0.00 C ATOM 24 O MET A 3 17.563 17.456 4.673 1.00 0.00 O ATOM 25 CB MET A 3 17.250 14.328 5.319 1.00 0.00 C ATOM 26 CG MET A 3 16.237 15.066 6.181 1.00 0.00 C ATOM 27 SD MET A 3 14.600 14.312 6.118 1.00 0.00 S ATOM 28 CE MET A 3 13.781 15.400 4.958 1.00 0.00 C ATOM 0 H MET A 3 18.890 15.404 6.829 1.00 0.00 H new ATOM 0 HA MET A 3 18.990 14.613 4.107 1.00 0.00 H new ATOM 0 HB2 MET A 3 16.732 13.889 4.466 1.00 0.00 H new ATOM 0 HB3 MET A 3 17.669 13.504 5.896 1.00 0.00 H new ATOM 0 HG2 MET A 3 16.587 15.083 7.213 1.00 0.00 H new ATOM 0 HG3 MET A 3 16.169 16.102 5.850 1.00 0.00 H new ATOM 0 HE1 MET A 3 12.702 15.267 5.034 1.00 0.00 H new ATOM 0 HE2 MET A 3 14.036 16.435 5.188 1.00 0.00 H new ATOM 0 HE3 MET A 3 14.106 15.163 3.945 1.00 0.00 H new ATOM 38 N ALA A 4 17.762 16.315 2.754 1.00 0.00 N ATOM 39 CA ALA A 4 17.294 17.415 1.930 1.00 0.00 C ATOM 40 C ALA A 4 15.836 17.213 1.554 1.00 0.00 C ATOM 41 O ALA A 4 15.049 18.159 1.539 1.00 0.00 O ATOM 42 CB ALA A 4 18.156 17.546 0.687 1.00 0.00 C ATOM 0 H ALA A 4 18.010 15.474 2.233 1.00 0.00 H new ATOM 0 HA ALA A 4 17.374 18.339 2.503 1.00 0.00 H new ATOM 0 HB1 ALA A 4 17.794 18.375 0.079 1.00 0.00 H new ATOM 0 HB2 ALA A 4 19.189 17.735 0.979 1.00 0.00 H new ATOM 0 HB3 ALA A 4 18.105 16.623 0.110 1.00 0.00 H new ATOM 48 N ALA A 5 15.476 15.969 1.277 1.00 0.00 N ATOM 49 CA ALA A 5 14.109 15.632 0.923 1.00 0.00 C ATOM 50 C ALA A 5 13.800 14.193 1.302 1.00 0.00 C ATOM 51 O ALA A 5 14.670 13.324 1.233 1.00 0.00 O ATOM 52 CB ALA A 5 13.879 15.850 -0.565 1.00 0.00 C ATOM 0 H ALA A 5 16.116 15.175 1.291 1.00 0.00 H new ATOM 0 HA ALA A 5 13.437 16.286 1.478 1.00 0.00 H new ATOM 0 HB1 ALA A 5 12.850 15.593 -0.816 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.063 16.896 -0.812 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.560 15.218 -1.135 1.00 0.00 H new ATOM 58 N HIS A 6 12.564 13.944 1.693 1.00 0.00 N ATOM 59 CA HIS A 6 12.139 12.606 2.054 1.00 0.00 C ATOM 60 C HIS A 6 10.945 12.196 1.208 1.00 0.00 C ATOM 61 O HIS A 6 9.796 12.447 1.571 1.00 0.00 O ATOM 62 CB HIS A 6 11.785 12.538 3.540 1.00 0.00 C ATOM 63 CG HIS A 6 11.961 11.177 4.140 1.00 0.00 C ATOM 64 ND1 HIS A 6 13.194 10.595 4.343 1.00 0.00 N ATOM 65 CD2 HIS A 6 11.050 10.283 4.587 1.00 0.00 C ATOM 66 CE1 HIS A 6 13.031 9.404 4.888 1.00 0.00 C ATOM 67 NE2 HIS A 6 11.740 9.189 5.047 1.00 0.00 N ATOM 0 H HIS A 6 11.835 14.654 1.769 1.00 0.00 H new ATOM 0 HA HIS A 6 12.961 11.915 1.866 1.00 0.00 H new ATOM 0 HB2 HIS A 6 12.406 13.249 4.085 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.750 12.852 3.672 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.977 10.407 4.583 1.00 0.00 H new ATOM 0 HE1 HIS A 6 13.822 8.720 5.158 1.00 0.00 H new ATOM 0 HE2 HIS A 6 11.323 8.348 5.446 1.00 0.00 H new ATOM 76 N SER A 7 11.224 11.599 0.063 1.00 0.00 N ATOM 77 CA SER A 7 10.181 11.172 -0.853 1.00 0.00 C ATOM 78 C SER A 7 9.807 9.716 -0.599 1.00 0.00 C ATOM 79 O SER A 7 10.170 8.825 -1.366 1.00 0.00 O ATOM 80 CB SER A 7 10.647 11.360 -2.299 1.00 0.00 C ATOM 81 OG SER A 7 11.823 12.158 -2.355 1.00 0.00 O ATOM 0 H SER A 7 12.172 11.398 -0.256 1.00 0.00 H new ATOM 0 HA SER A 7 9.296 11.785 -0.685 1.00 0.00 H new ATOM 0 HB2 SER A 7 10.841 10.388 -2.752 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.855 11.831 -2.882 1.00 0.00 H new ATOM 0 HG SER A 7 12.103 12.263 -3.288 1.00 0.00 H new ATOM 87 N ALA A 8 9.102 9.477 0.498 1.00 0.00 N ATOM 88 CA ALA A 8 8.699 8.128 0.865 1.00 0.00 C ATOM 89 C ALA A 8 7.193 7.961 0.727 1.00 0.00 C ATOM 90 O ALA A 8 6.621 6.968 1.175 1.00 0.00 O ATOM 91 CB ALA A 8 9.141 7.812 2.287 1.00 0.00 C ATOM 0 H ALA A 8 8.797 10.201 1.149 1.00 0.00 H new ATOM 0 HA ALA A 8 9.184 7.427 0.186 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.832 6.800 2.547 1.00 0.00 H new ATOM 0 HB2 ALA A 8 10.226 7.890 2.357 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.681 8.520 2.977 1.00 0.00 H new ATOM 97 N ASP A 9 6.555 8.938 0.097 1.00 0.00 N ATOM 98 CA ASP A 9 5.112 8.903 -0.095 1.00 0.00 C ATOM 99 C ASP A 9 4.778 8.794 -1.571 1.00 0.00 C ATOM 100 O ASP A 9 3.745 9.279 -2.035 1.00 0.00 O ATOM 101 CB ASP A 9 4.461 10.147 0.514 1.00 0.00 C ATOM 102 CG ASP A 9 3.049 9.895 1.008 1.00 0.00 C ATOM 103 OD1 ASP A 9 2.817 8.866 1.681 1.00 0.00 O ATOM 104 OD2 ASP A 9 2.166 10.736 0.738 1.00 0.00 O ATOM 0 H ASP A 9 7.013 9.763 -0.289 1.00 0.00 H new ATOM 0 HA ASP A 9 4.715 8.024 0.414 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.073 10.501 1.344 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.443 10.943 -0.231 1.00 0.00 H new ATOM 109 N LEU A 10 5.622 8.077 -2.291 1.00 0.00 N ATOM 110 CA LEU A 10 5.371 7.772 -3.690 1.00 0.00 C ATOM 111 C LEU A 10 4.827 6.358 -3.795 1.00 0.00 C ATOM 112 O LEU A 10 3.644 6.154 -4.068 1.00 0.00 O ATOM 113 CB LEU A 10 6.649 7.914 -4.525 1.00 0.00 C ATOM 114 CG LEU A 10 7.519 9.124 -4.182 1.00 0.00 C ATOM 115 CD1 LEU A 10 8.918 8.953 -4.755 1.00 0.00 C ATOM 116 CD2 LEU A 10 6.880 10.401 -4.704 1.00 0.00 C ATOM 0 H LEU A 10 6.494 7.692 -1.927 1.00 0.00 H new ATOM 0 HA LEU A 10 4.641 8.480 -4.083 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.246 7.011 -4.402 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.372 7.972 -5.578 1.00 0.00 H new ATOM 0 HG LEU A 10 7.599 9.197 -3.097 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.524 9.823 -4.502 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.376 8.057 -4.336 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.858 8.856 -5.839 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.511 11.253 -4.452 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.772 10.337 -5.787 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.898 10.529 -4.248 1.00 0.00 H new ATOM 128 N LYS A 11 5.640 5.412 -3.361 1.00 0.00 N ATOM 129 CA LYS A 11 5.202 4.051 -3.195 1.00 0.00 C ATOM 130 C LYS A 11 5.005 3.791 -1.717 1.00 0.00 C ATOM 131 O LYS A 11 5.843 4.177 -0.898 1.00 0.00 O ATOM 132 CB LYS A 11 6.221 3.080 -3.780 1.00 0.00 C ATOM 133 CG LYS A 11 5.821 2.535 -5.136 1.00 0.00 C ATOM 134 CD LYS A 11 4.530 1.745 -5.048 1.00 0.00 C ATOM 135 CE LYS A 11 4.604 0.473 -5.871 1.00 0.00 C ATOM 136 NZ LYS A 11 4.108 -0.709 -5.122 1.00 0.00 N ATOM 0 H LYS A 11 6.617 5.571 -3.116 1.00 0.00 H new ATOM 0 HA LYS A 11 4.263 3.899 -3.727 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.183 3.584 -3.868 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.359 2.249 -3.088 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.700 3.358 -5.841 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.615 1.897 -5.524 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.324 1.496 -4.007 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.701 2.359 -5.398 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.017 0.597 -6.781 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.636 0.300 -6.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.066 -1.530 -5.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.753 -0.915 -4.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.158 -0.510 -4.750 1.00 0.00 H new ATOM 150 N CYS A 12 3.826 3.311 -1.382 1.00 0.00 N ATOM 151 CA CYS A 12 3.405 3.176 0.003 1.00 0.00 C ATOM 152 C CYS A 12 4.363 2.301 0.827 1.00 0.00 C ATOM 153 O CYS A 12 5.231 1.612 0.277 1.00 0.00 O ATOM 154 CB CYS A 12 1.977 2.631 0.037 1.00 0.00 C ATOM 155 SG CYS A 12 1.656 1.278 -1.137 1.00 0.00 S ATOM 0 H CYS A 12 3.129 3.002 -2.060 1.00 0.00 H new ATOM 0 HA CYS A 12 3.430 4.161 0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.760 2.279 1.045 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.285 3.447 -0.171 1.00 0.00 H new ATOM 160 N PRO A 13 4.304 2.437 2.166 1.00 0.00 N ATOM 161 CA PRO A 13 5.244 1.787 3.091 1.00 0.00 C ATOM 162 C PRO A 13 5.359 0.277 2.900 1.00 0.00 C ATOM 163 O PRO A 13 6.409 -0.305 3.169 1.00 0.00 O ATOM 164 CB PRO A 13 4.655 2.105 4.463 1.00 0.00 C ATOM 165 CG PRO A 13 3.951 3.396 4.273 1.00 0.00 C ATOM 166 CD PRO A 13 3.401 3.364 2.876 1.00 0.00 C ATOM 0 HA PRO A 13 6.260 2.150 2.936 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.970 1.324 4.792 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.434 2.185 5.221 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.152 3.516 5.005 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.633 4.236 4.405 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.370 3.010 2.859 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.405 4.355 2.421 1.00 0.00 H new ATOM 174 N THR A 14 4.284 -0.356 2.456 1.00 0.00 N ATOM 175 CA THR A 14 4.278 -1.796 2.260 1.00 0.00 C ATOM 176 C THR A 14 4.908 -2.188 0.919 1.00 0.00 C ATOM 177 O THR A 14 4.379 -1.867 -0.145 1.00 0.00 O ATOM 178 CB THR A 14 2.851 -2.354 2.346 1.00 0.00 C ATOM 179 OG1 THR A 14 2.140 -1.712 3.417 1.00 0.00 O ATOM 180 CG2 THR A 14 2.876 -3.856 2.576 1.00 0.00 C ATOM 0 H THR A 14 3.404 0.106 2.225 1.00 0.00 H new ATOM 0 HA THR A 14 4.879 -2.230 3.059 1.00 0.00 H new ATOM 0 HB THR A 14 2.344 -2.154 1.402 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.580 -0.994 3.054 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.855 -4.232 2.634 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.395 -4.342 1.750 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.396 -4.073 3.509 1.00 0.00 H new ATOM 188 N PRO A 15 6.076 -2.855 0.963 1.00 0.00 N ATOM 189 CA PRO A 15 6.824 -3.246 -0.244 1.00 0.00 C ATOM 190 C PRO A 15 6.089 -4.298 -1.067 1.00 0.00 C ATOM 191 O PRO A 15 6.232 -4.365 -2.288 1.00 0.00 O ATOM 192 CB PRO A 15 8.132 -3.826 0.314 1.00 0.00 C ATOM 193 CG PRO A 15 8.226 -3.300 1.700 1.00 0.00 C ATOM 194 CD PRO A 15 6.811 -3.210 2.188 1.00 0.00 C ATOM 0 HA PRO A 15 6.969 -2.403 -0.920 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.115 -4.916 0.306 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.988 -3.516 -0.285 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.818 -3.962 2.332 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.711 -2.324 1.718 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.466 -4.154 2.610 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.696 -2.453 2.964 1.00 0.00 H new ATOM 202 N GLY A 16 5.306 -5.124 -0.384 1.00 0.00 N ATOM 203 CA GLY A 16 4.568 -6.176 -1.050 1.00 0.00 C ATOM 204 C GLY A 16 3.247 -5.688 -1.603 1.00 0.00 C ATOM 205 O GLY A 16 2.519 -6.435 -2.258 1.00 0.00 O ATOM 0 H GLY A 16 5.170 -5.082 0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.171 -6.582 -1.862 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.387 -6.990 -0.348 1.00 0.00 H new ATOM 209 N CYS A 17 2.950 -4.427 -1.351 1.00 0.00 N ATOM 210 CA CYS A 17 1.728 -3.818 -1.829 1.00 0.00 C ATOM 211 C CYS A 17 1.954 -3.215 -3.209 1.00 0.00 C ATOM 212 O CYS A 17 3.092 -2.937 -3.597 1.00 0.00 O ATOM 213 CB CYS A 17 1.276 -2.757 -0.829 1.00 0.00 C ATOM 214 SG CYS A 17 -0.301 -1.937 -1.215 1.00 0.00 S ATOM 0 H CYS A 17 3.547 -3.800 -0.812 1.00 0.00 H new ATOM 0 HA CYS A 17 0.945 -4.571 -1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.193 -3.221 0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.053 -1.996 -0.757 1.00 0.00 H new ATOM 219 N ASP A 18 0.875 -3.025 -3.949 1.00 0.00 N ATOM 220 CA ASP A 18 0.963 -2.457 -5.285 1.00 0.00 C ATOM 221 C ASP A 18 0.559 -0.987 -5.266 1.00 0.00 C ATOM 222 O ASP A 18 1.007 -0.203 -6.102 1.00 0.00 O ATOM 223 CB ASP A 18 0.095 -3.245 -6.273 1.00 0.00 C ATOM 224 CG ASP A 18 -1.313 -2.704 -6.386 1.00 0.00 C ATOM 225 OD1 ASP A 18 -2.144 -3.017 -5.514 1.00 0.00 O ATOM 226 OD2 ASP A 18 -1.597 -1.971 -7.358 1.00 0.00 O ATOM 0 H ASP A 18 -0.072 -3.255 -3.648 1.00 0.00 H new ATOM 0 HA ASP A 18 1.999 -2.526 -5.618 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.565 -3.226 -7.256 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.053 -4.288 -5.959 1.00 0.00 H new ATOM 231 N GLY A 19 -0.197 -0.599 -4.247 1.00 0.00 N ATOM 232 CA GLY A 19 -0.548 0.798 -4.071 1.00 0.00 C ATOM 233 C GLY A 19 -1.890 1.165 -4.680 1.00 0.00 C ATOM 234 O GLY A 19 -2.575 2.069 -4.192 1.00 0.00 O ATOM 0 H GLY A 19 -0.574 -1.228 -3.538 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.566 1.029 -3.006 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.228 1.419 -4.519 1.00 0.00 H new ATOM 238 N SER A 20 -2.265 0.498 -5.757 1.00 0.00 N ATOM 239 CA SER A 20 -3.500 0.824 -6.446 1.00 0.00 C ATOM 240 C SER A 20 -4.638 -0.095 -6.022 1.00 0.00 C ATOM 241 O SER A 20 -5.101 -0.937 -6.795 1.00 0.00 O ATOM 242 CB SER A 20 -3.291 0.760 -7.959 1.00 0.00 C ATOM 243 OG SER A 20 -1.940 0.449 -8.269 1.00 0.00 O ATOM 0 H SER A 20 -1.735 -0.269 -6.171 1.00 0.00 H new ATOM 0 HA SER A 20 -3.781 1.840 -6.170 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.950 0.007 -8.390 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.561 1.715 -8.409 1.00 0.00 H new ATOM 0 HG SER A 20 -1.805 -0.520 -8.208 1.00 0.00 H new ATOM 249 N GLY A 21 -5.109 0.104 -4.804 1.00 0.00 N ATOM 250 CA GLY A 21 -6.219 -0.669 -4.295 1.00 0.00 C ATOM 251 C GLY A 21 -6.443 -0.405 -2.827 1.00 0.00 C ATOM 252 O GLY A 21 -5.788 0.454 -2.250 1.00 0.00 O ATOM 0 H GLY A 21 -4.738 0.795 -4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.122 -0.423 -4.853 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.027 -1.731 -4.451 1.00 0.00 H new ATOM 256 N HIS A 22 -7.352 -1.145 -2.225 1.00 0.00 N ATOM 257 CA HIS A 22 -7.641 -1.025 -0.799 1.00 0.00 C ATOM 258 C HIS A 22 -8.160 -2.353 -0.267 1.00 0.00 C ATOM 259 O HIS A 22 -8.920 -3.040 -0.945 1.00 0.00 O ATOM 260 CB HIS A 22 -8.689 0.070 -0.531 1.00 0.00 C ATOM 261 CG HIS A 22 -8.132 1.431 -0.212 1.00 0.00 C ATOM 262 ND1 HIS A 22 -8.159 1.973 1.054 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.577 2.378 -1.004 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.650 3.188 1.027 1.00 0.00 C ATOM 265 NE2 HIS A 22 -7.287 3.460 -0.209 1.00 0.00 N ATOM 0 H HIS A 22 -7.914 -1.848 -2.705 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.716 -0.752 -0.291 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.333 0.155 -1.406 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.320 -0.250 0.299 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.396 2.298 -2.066 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.548 3.849 1.875 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.860 4.331 -0.524 1.00 0.00 H new ATOM 274 N ILE A 23 -7.800 -2.692 0.969 1.00 0.00 N ATOM 275 CA ILE A 23 -8.329 -3.898 1.602 1.00 0.00 C ATOM 276 C ILE A 23 -9.762 -3.630 2.049 1.00 0.00 C ATOM 277 O ILE A 23 -10.565 -4.541 2.263 1.00 0.00 O ATOM 278 CB ILE A 23 -7.444 -4.348 2.802 1.00 0.00 C ATOM 279 CG1 ILE A 23 -7.038 -5.815 2.646 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.137 -4.132 4.142 1.00 0.00 C ATOM 281 CD1 ILE A 23 -8.167 -6.722 2.207 1.00 0.00 C ATOM 0 H ILE A 23 -7.152 -2.156 1.546 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.318 -4.714 0.880 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.550 -3.725 2.794 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.228 -5.882 1.920 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.644 -6.176 3.596 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.481 -4.461 4.948 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.364 -3.073 4.268 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.062 -4.707 4.170 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.799 -7.744 2.119 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.969 -6.687 2.944 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.547 -6.389 1.241 1.00 0.00 H new ATOM 293 N THR A 24 -10.072 -2.352 2.091 1.00 0.00 N ATOM 294 CA THR A 24 -11.363 -1.849 2.436 1.00 0.00 C ATOM 295 C THR A 24 -12.398 -2.196 1.382 1.00 0.00 C ATOM 296 O THR A 24 -13.313 -2.987 1.608 1.00 0.00 O ATOM 297 CB THR A 24 -11.233 -0.337 2.526 1.00 0.00 C ATOM 298 OG1 THR A 24 -9.883 0.040 2.219 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.578 0.145 3.898 1.00 0.00 C ATOM 0 H THR A 24 -9.399 -1.616 1.876 1.00 0.00 H new ATOM 0 HA THR A 24 -11.693 -2.292 3.376 1.00 0.00 H new ATOM 0 HB THR A 24 -11.923 0.115 1.814 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.878 0.926 1.800 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.478 1.230 3.939 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.605 -0.134 4.134 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.903 -0.309 4.624 1.00 0.00 H new ATOM 307 N GLY A 25 -12.253 -1.551 0.244 1.00 0.00 N ATOM 308 CA GLY A 25 -13.194 -1.718 -0.843 1.00 0.00 C ATOM 309 C GLY A 25 -13.957 -0.442 -1.107 1.00 0.00 C ATOM 310 O GLY A 25 -15.009 -0.448 -1.747 1.00 0.00 O ATOM 0 H GLY A 25 -11.490 -0.904 0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.662 -2.019 -1.745 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.893 -2.519 -0.602 1.00 0.00 H new ATOM 314 N ASN A 26 -13.463 0.649 -0.533 1.00 0.00 N ATOM 315 CA ASN A 26 -14.142 1.935 -0.622 1.00 0.00 C ATOM 316 C ASN A 26 -13.378 2.892 -1.529 1.00 0.00 C ATOM 317 O ASN A 26 -13.888 3.950 -1.899 1.00 0.00 O ATOM 318 CB ASN A 26 -14.287 2.568 0.770 1.00 0.00 C ATOM 319 CG ASN A 26 -14.719 1.584 1.844 1.00 0.00 C ATOM 320 OD1 ASN A 26 -14.172 1.577 2.946 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.700 0.751 1.537 1.00 0.00 N ATOM 0 H ASN A 26 -12.593 0.668 -0.000 1.00 0.00 H new ATOM 0 HA ASN A 26 -15.131 1.757 -1.044 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.335 3.013 1.059 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.014 3.378 0.718 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.027 0.073 2.225 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -16.129 0.787 0.612 1.00 0.00 H new ATOM 328 N TYR A 27 -12.117 2.570 -1.791 1.00 0.00 N ATOM 329 CA TYR A 27 -11.241 3.446 -2.547 1.00 0.00 C ATOM 330 C TYR A 27 -10.504 2.668 -3.623 1.00 0.00 C ATOM 331 O TYR A 27 -10.213 1.485 -3.455 1.00 0.00 O ATOM 332 CB TYR A 27 -10.230 4.099 -1.614 1.00 0.00 C ATOM 333 CG TYR A 27 -10.850 4.909 -0.499 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.220 4.302 0.695 1.00 0.00 C ATOM 335 CD2 TYR A 27 -11.070 6.273 -0.640 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.794 5.029 1.715 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.644 7.009 0.379 1.00 0.00 C ATOM 338 CZ TYR A 27 -12.005 6.381 1.555 1.00 0.00 C ATOM 339 OH TYR A 27 -12.583 7.107 2.570 1.00 0.00 O ATOM 0 H TYR A 27 -11.679 1.701 -1.487 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.851 4.214 -3.022 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.601 3.323 -1.178 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.578 4.747 -2.199 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.055 3.243 0.826 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.788 6.765 -1.559 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.077 4.541 2.636 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.809 8.069 0.257 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.660 8.045 2.298 1.00 0.00 H new ATOM 349 N ALA A 28 -10.202 3.342 -4.719 1.00 0.00 N ATOM 350 CA ALA A 28 -9.533 2.713 -5.847 1.00 0.00 C ATOM 351 C ALA A 28 -8.032 2.573 -5.611 1.00 0.00 C ATOM 352 O ALA A 28 -7.411 1.630 -6.096 1.00 0.00 O ATOM 353 CB ALA A 28 -9.790 3.501 -7.120 1.00 0.00 C ATOM 0 H ALA A 28 -10.411 4.331 -4.853 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.947 1.710 -5.955 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.283 3.018 -7.955 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.862 3.535 -7.317 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.410 4.516 -7.003 1.00 0.00 H new ATOM 359 N SER A 29 -7.443 3.535 -4.914 1.00 0.00 N ATOM 360 CA SER A 29 -6.008 3.522 -4.671 1.00 0.00 C ATOM 361 C SER A 29 -5.658 4.319 -3.419 1.00 0.00 C ATOM 362 O SER A 29 -6.513 5.003 -2.853 1.00 0.00 O ATOM 363 CB SER A 29 -5.258 4.096 -5.880 1.00 0.00 C ATOM 364 OG SER A 29 -6.146 4.721 -6.792 1.00 0.00 O ATOM 0 H SER A 29 -7.935 4.331 -4.508 1.00 0.00 H new ATOM 0 HA SER A 29 -5.702 2.487 -4.518 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.516 4.818 -5.540 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.717 3.297 -6.387 1.00 0.00 H new ATOM 0 HG SER A 29 -5.638 5.078 -7.550 1.00 0.00 H new ATOM 370 N HIS A 30 -4.391 4.256 -3.022 1.00 0.00 N ATOM 371 CA HIS A 30 -3.891 5.019 -1.888 1.00 0.00 C ATOM 372 C HIS A 30 -2.481 5.513 -2.192 1.00 0.00 C ATOM 373 O HIS A 30 -2.055 5.527 -3.350 1.00 0.00 O ATOM 374 CB HIS A 30 -3.886 4.177 -0.602 1.00 0.00 C ATOM 375 CG HIS A 30 -3.192 2.856 -0.739 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.700 1.784 -1.443 1.00 0.00 N ATOM 377 CD2 HIS A 30 -1.984 2.455 -0.272 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.800 0.794 -1.390 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.759 1.163 -0.692 1.00 0.00 N ATOM 0 H HIS A 30 -3.686 3.676 -3.477 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.555 5.868 -1.727 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.404 4.748 0.192 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.916 4.004 -0.290 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.601 1.751 -1.919 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.311 3.049 0.329 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.918 -0.172 -1.858 1.00 0.00 H new ATOM 387 N ARG A 31 -1.758 5.882 -1.151 1.00 0.00 N ATOM 388 CA ARG A 31 -0.404 6.379 -1.295 1.00 0.00 C ATOM 389 C ARG A 31 0.427 6.008 -0.075 1.00 0.00 C ATOM 390 O ARG A 31 1.646 5.878 -0.158 1.00 0.00 O ATOM 391 CB ARG A 31 -0.425 7.895 -1.470 1.00 0.00 C ATOM 392 CG ARG A 31 0.700 8.427 -2.337 1.00 0.00 C ATOM 393 CD ARG A 31 0.633 9.941 -2.466 1.00 0.00 C ATOM 394 NE ARG A 31 0.347 10.595 -1.189 1.00 0.00 N ATOM 395 CZ ARG A 31 -0.728 11.347 -0.959 1.00 0.00 C ATOM 396 NH1 ARG A 31 -1.626 11.543 -1.916 1.00 0.00 N ATOM 397 NH2 ARG A 31 -0.911 11.901 0.235 1.00 0.00 N ATOM 0 H ARG A 31 -2.091 5.846 -0.188 1.00 0.00 H new ATOM 0 HA ARG A 31 0.047 5.923 -2.177 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.379 8.187 -1.909 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.368 8.365 -0.488 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.660 8.139 -1.908 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.645 7.973 -3.326 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.580 10.312 -2.858 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.138 10.208 -3.189 1.00 0.00 H new ATOM 0 HE ARG A 31 1.013 10.467 -0.427 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.495 11.117 -2.833 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.447 12.120 -1.734 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.228 11.751 0.977 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.735 12.477 0.409 1.00 0.00 H new ATOM 411 N SER A 32 -0.243 5.859 1.063 1.00 0.00 N ATOM 412 CA SER A 32 0.426 5.524 2.309 1.00 0.00 C ATOM 413 C SER A 32 -0.253 4.321 2.963 1.00 0.00 C ATOM 414 O SER A 32 -1.166 3.732 2.381 1.00 0.00 O ATOM 415 CB SER A 32 0.411 6.736 3.247 1.00 0.00 C ATOM 416 OG SER A 32 0.332 7.952 2.511 1.00 0.00 O ATOM 0 H SER A 32 -1.254 5.966 1.145 1.00 0.00 H new ATOM 0 HA SER A 32 1.463 5.258 2.102 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.438 6.663 3.927 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.312 6.736 3.860 1.00 0.00 H new ATOM 0 HG SER A 32 1.234 8.240 2.257 1.00 0.00 H new ATOM 422 N LEU A 33 0.195 3.951 4.162 1.00 0.00 N ATOM 423 CA LEU A 33 -0.327 2.778 4.855 1.00 0.00 C ATOM 424 C LEU A 33 -1.682 3.050 5.498 1.00 0.00 C ATOM 425 O LEU A 33 -1.935 2.656 6.637 1.00 0.00 O ATOM 426 CB LEU A 33 0.659 2.336 5.933 1.00 0.00 C ATOM 427 CG LEU A 33 1.316 0.988 5.684 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.354 0.699 6.754 1.00 0.00 C ATOM 429 CD2 LEU A 33 0.274 -0.116 5.645 1.00 0.00 C ATOM 0 H LEU A 33 0.922 4.451 4.674 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.458 1.991 4.113 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.438 3.093 6.025 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.137 2.299 6.889 1.00 0.00 H new ATOM 0 HG LEU A 33 1.816 1.023 4.716 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.815 -0.270 6.561 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.119 1.475 6.737 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.874 0.684 7.732 1.00 0.00 H new ATOM 0 HD21 LEU A 33 0.764 -1.073 5.466 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.254 -0.152 6.598 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.437 0.083 4.843 1.00 0.00 H new ATOM 441 N SER A 34 -2.567 3.670 4.750 1.00 0.00 N ATOM 442 CA SER A 34 -3.905 3.943 5.232 1.00 0.00 C ATOM 443 C SER A 34 -4.917 3.045 4.530 1.00 0.00 C ATOM 444 O SER A 34 -6.088 2.996 4.904 1.00 0.00 O ATOM 445 CB SER A 34 -4.249 5.410 5.001 1.00 0.00 C ATOM 446 OG SER A 34 -3.089 6.164 4.679 1.00 0.00 O ATOM 0 H SER A 34 -2.384 3.996 3.801 1.00 0.00 H new ATOM 0 HA SER A 34 -3.944 3.734 6.301 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.976 5.493 4.193 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.717 5.822 5.895 1.00 0.00 H new ATOM 0 HG SER A 34 -3.338 7.101 4.534 1.00 0.00 H new ATOM 452 N GLY A 35 -4.455 2.334 3.507 1.00 0.00 N ATOM 453 CA GLY A 35 -5.332 1.467 2.761 1.00 0.00 C ATOM 454 C GLY A 35 -4.580 0.399 2.003 1.00 0.00 C ATOM 455 O GLY A 35 -5.090 -0.124 1.013 1.00 0.00 O ATOM 0 H GLY A 35 -3.487 2.346 3.185 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.038 0.995 3.444 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.917 2.063 2.060 1.00 0.00 H new ATOM 459 N CYS A 36 -3.387 0.057 2.489 1.00 0.00 N ATOM 460 CA CYS A 36 -2.585 -1.009 1.894 1.00 0.00 C ATOM 461 C CYS A 36 -3.318 -2.344 1.996 1.00 0.00 C ATOM 462 O CYS A 36 -3.512 -2.870 3.094 1.00 0.00 O ATOM 463 CB CYS A 36 -1.234 -1.130 2.608 1.00 0.00 C ATOM 464 SG CYS A 36 0.064 0.005 2.011 1.00 0.00 S ATOM 0 H CYS A 36 -2.954 0.505 3.296 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.420 -0.760 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.387 -0.954 3.673 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.876 -2.154 2.502 1.00 0.00 H new ATOM 469 N PRO A 37 -3.791 -2.880 0.867 1.00 0.00 N ATOM 470 CA PRO A 37 -4.542 -4.132 0.856 1.00 0.00 C ATOM 471 C PRO A 37 -3.627 -5.349 0.891 1.00 0.00 C ATOM 472 O PRO A 37 -4.058 -6.456 1.205 1.00 0.00 O ATOM 473 CB PRO A 37 -5.310 -4.046 -0.459 1.00 0.00 C ATOM 474 CG PRO A 37 -4.408 -3.276 -1.360 1.00 0.00 C ATOM 475 CD PRO A 37 -3.700 -2.279 -0.479 1.00 0.00 C ATOM 0 HA PRO A 37 -5.184 -4.253 1.729 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.523 -5.036 -0.861 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.268 -3.542 -0.329 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.695 -3.935 -1.856 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.975 -2.772 -2.143 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.664 -2.138 -0.786 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.179 -1.301 -0.515 1.00 0.00 H new ATOM 483 N ARG A 38 -2.340 -5.116 0.671 1.00 0.00 N ATOM 484 CA ARG A 38 -1.341 -6.169 0.768 1.00 0.00 C ATOM 485 C ARG A 38 -0.410 -5.884 1.937 1.00 0.00 C ATOM 486 O ARG A 38 0.789 -6.164 1.873 1.00 0.00 O ATOM 487 CB ARG A 38 -0.528 -6.280 -0.527 1.00 0.00 C ATOM 488 CG ARG A 38 -1.292 -5.879 -1.773 1.00 0.00 C ATOM 489 CD ARG A 38 -1.087 -6.885 -2.890 1.00 0.00 C ATOM 490 NE ARG A 38 -2.335 -7.167 -3.590 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.549 -8.239 -4.349 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.595 -9.146 -4.514 1.00 0.00 N ATOM 493 NH2 ARG A 38 -3.725 -8.402 -4.934 1.00 0.00 N ATOM 0 H ARG A 38 -1.963 -4.201 0.423 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.855 -7.116 0.929 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.360 -5.654 -0.441 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.183 -7.308 -0.640 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.354 -5.800 -1.542 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.963 -4.893 -2.103 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.351 -6.501 -3.596 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.682 -7.810 -2.479 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.097 -6.496 -3.491 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.691 -9.024 -4.058 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.766 -9.965 -5.097 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.461 -7.708 -4.802 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.895 -9.221 -5.517 1.00 0.00 H new ATOM 507 N ALA A 39 -0.950 -5.244 2.968 1.00 0.00 N ATOM 508 CA ALA A 39 -0.155 -4.835 4.119 1.00 0.00 C ATOM 509 C ALA A 39 0.297 -6.028 4.943 1.00 0.00 C ATOM 510 O ALA A 39 -0.365 -6.423 5.904 1.00 0.00 O ATOM 511 CB ALA A 39 -0.924 -3.866 4.990 1.00 0.00 C ATOM 0 H ALA A 39 -1.938 -4.997 3.030 1.00 0.00 H new ATOM 0 HA ALA A 39 0.733 -4.335 3.733 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.309 -3.576 5.842 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.181 -2.980 4.409 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.837 -4.343 5.347 1.00 0.00 H new ATOM 517 N LYS A 40 1.451 -6.561 4.566 1.00 0.00 N ATOM 518 CA LYS A 40 2.077 -7.691 5.254 1.00 0.00 C ATOM 519 C LYS A 40 1.069 -8.807 5.518 1.00 0.00 C ATOM 520 O LYS A 40 0.901 -9.252 6.654 1.00 0.00 O ATOM 521 CB LYS A 40 2.715 -7.225 6.566 1.00 0.00 C ATOM 522 CG LYS A 40 3.800 -6.176 6.377 1.00 0.00 C ATOM 523 CD LYS A 40 3.322 -4.799 6.809 1.00 0.00 C ATOM 524 CE LYS A 40 4.003 -3.699 6.015 1.00 0.00 C ATOM 525 NZ LYS A 40 3.248 -2.419 6.067 1.00 0.00 N ATOM 0 H LYS A 40 1.987 -6.221 3.767 1.00 0.00 H new ATOM 0 HA LYS A 40 2.856 -8.092 4.605 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.938 -6.819 7.214 1.00 0.00 H new ATOM 0 HB3 LYS A 40 3.140 -8.087 7.080 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.682 -6.454 6.954 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.101 -6.146 5.330 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.242 -4.730 6.677 1.00 0.00 H new ATOM 0 HD3 LYS A 40 3.523 -4.660 7.871 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.009 -3.542 6.404 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.109 -4.015 4.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.816 -2.233 5.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.502 -2.485 6.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.897 -1.643 6.309 1.00 0.00 H new ATOM 539 N LYS A 41 0.411 -9.259 4.463 1.00 0.00 N ATOM 540 CA LYS A 41 -0.580 -10.320 4.582 1.00 0.00 C ATOM 541 C LYS A 41 0.113 -11.672 4.614 1.00 0.00 C ATOM 542 O LYS A 41 0.184 -12.322 5.654 1.00 0.00 O ATOM 543 CB LYS A 41 -1.575 -10.261 3.423 1.00 0.00 C ATOM 544 CG LYS A 41 -3.023 -10.244 3.871 1.00 0.00 C ATOM 545 CD LYS A 41 -3.772 -9.063 3.281 1.00 0.00 C ATOM 546 CE LYS A 41 -4.422 -9.422 1.953 1.00 0.00 C ATOM 547 NZ LYS A 41 -5.837 -9.843 2.125 1.00 0.00 N ATOM 0 H LYS A 41 0.544 -8.909 3.514 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.131 -10.181 5.512 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.376 -9.369 2.829 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.414 -11.120 2.772 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.509 -11.172 3.570 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.068 -10.198 4.959 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.536 -8.728 3.983 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.084 -8.230 3.137 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.377 -8.563 1.283 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.859 -10.226 1.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.317 -9.834 1.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.868 -10.804 2.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.318 -9.186 2.772 1.00 0.00 H new ATOM 561 N SER A 42 0.747 -12.013 3.507 1.00 0.00 N ATOM 562 CA SER A 42 1.559 -13.216 3.422 1.00 0.00 C ATOM 563 C SER A 42 3.032 -12.829 3.407 1.00 0.00 C ATOM 564 O SER A 42 3.814 -13.302 2.579 1.00 0.00 O ATOM 565 CB SER A 42 1.188 -13.997 2.164 1.00 0.00 C ATOM 566 OG SER A 42 -0.161 -13.749 1.805 1.00 0.00 O ATOM 0 H SER A 42 0.715 -11.468 2.645 1.00 0.00 H new ATOM 0 HA SER A 42 1.374 -13.852 4.288 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.847 -13.711 1.344 1.00 0.00 H new ATOM 0 HB3 SER A 42 1.335 -15.064 2.334 1.00 0.00 H new ATOM 0 HG SER A 42 -0.383 -14.256 0.996 1.00 0.00 H new ATOM 572 N GLY A 43 3.358 -11.854 4.244 1.00 0.00 N ATOM 573 CA GLY A 43 4.677 -11.267 4.231 1.00 0.00 C ATOM 574 C GLY A 43 4.688 -10.001 3.404 1.00 0.00 C ATOM 575 O GLY A 43 3.633 -9.536 2.968 1.00 0.00 O ATOM 0 H GLY A 43 2.723 -11.458 4.937 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.992 -11.045 5.251 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.394 -11.980 3.824 1.00 0.00 H new ATOM 579 N LEU A 44 5.861 -9.455 3.149 1.00 0.00 N ATOM 580 CA LEU A 44 5.965 -8.261 2.331 1.00 0.00 C ATOM 581 C LEU A 44 6.653 -8.577 1.008 1.00 0.00 C ATOM 582 O LEU A 44 7.081 -7.677 0.288 1.00 0.00 O ATOM 583 CB LEU A 44 6.722 -7.152 3.073 1.00 0.00 C ATOM 584 CG LEU A 44 7.976 -7.599 3.828 1.00 0.00 C ATOM 585 CD1 LEU A 44 9.234 -7.198 3.072 1.00 0.00 C ATOM 586 CD2 LEU A 44 7.986 -7.008 5.229 1.00 0.00 C ATOM 0 H LEU A 44 6.751 -9.816 3.494 1.00 0.00 H new ATOM 0 HA LEU A 44 4.956 -7.906 2.124 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.007 -6.386 2.352 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.040 -6.683 3.783 1.00 0.00 H new ATOM 0 HG LEU A 44 7.960 -8.686 3.907 1.00 0.00 H new ATOM 0 HD11 LEU A 44 10.113 -7.526 3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 44 9.232 -7.666 2.088 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.260 -6.114 2.959 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.883 -7.334 5.755 1.00 0.00 H new ATOM 0 HD22 LEU A 44 7.978 -5.920 5.165 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.104 -7.346 5.773 1.00 0.00 H new ATOM 598 N ARG A 45 6.732 -9.860 0.685 1.00 0.00 N ATOM 599 CA ARG A 45 7.338 -10.302 -0.560 1.00 0.00 C ATOM 600 C ARG A 45 6.467 -11.361 -1.224 1.00 0.00 C ATOM 601 O ARG A 45 6.848 -12.527 -1.316 1.00 0.00 O ATOM 602 CB ARG A 45 8.742 -10.857 -0.304 1.00 0.00 C ATOM 603 CG ARG A 45 9.816 -10.190 -1.141 1.00 0.00 C ATOM 604 CD ARG A 45 10.322 -8.915 -0.485 1.00 0.00 C ATOM 605 NE ARG A 45 11.287 -9.192 0.577 1.00 0.00 N ATOM 606 CZ ARG A 45 12.601 -9.041 0.446 1.00 0.00 C ATOM 607 NH1 ARG A 45 13.112 -8.607 -0.699 1.00 0.00 N ATOM 608 NH2 ARG A 45 13.404 -9.302 1.464 1.00 0.00 N ATOM 0 H ARG A 45 6.381 -10.616 1.273 1.00 0.00 H new ATOM 0 HA ARG A 45 7.420 -9.445 -1.229 1.00 0.00 H new ATOM 0 HB2 ARG A 45 8.986 -10.734 0.751 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.744 -11.927 -0.510 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.647 -10.880 -1.286 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.418 -9.959 -2.129 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.785 -8.279 -1.239 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.479 -8.360 -0.073 1.00 0.00 H new ATOM 0 HE ARG A 45 10.930 -9.521 1.474 1.00 0.00 H new ATOM 0 HH11 ARG A 45 12.496 -8.388 -1.482 1.00 0.00 H new ATOM 0 HH12 ARG A 45 14.121 -8.492 -0.796 1.00 0.00 H new ATOM 0 HH21 ARG A 45 13.015 -9.620 2.352 1.00 0.00 H new ATOM 0 HH22 ARG A 45 14.412 -9.185 1.361 1.00 0.00 H new ATOM 622 N VAL A 46 5.288 -10.952 -1.659 1.00 0.00 N ATOM 623 CA VAL A 46 4.345 -11.854 -2.297 1.00 0.00 C ATOM 624 C VAL A 46 3.401 -11.047 -3.182 1.00 0.00 C ATOM 625 O VAL A 46 2.753 -11.632 -4.077 1.00 0.00 O ATOM 626 CB VAL A 46 3.545 -12.667 -1.246 1.00 0.00 C ATOM 627 CG1 VAL A 46 2.674 -11.758 -0.395 1.00 0.00 C ATOM 628 CG2 VAL A 46 2.705 -13.754 -1.906 1.00 0.00 C ATOM 629 OXT VAL A 46 3.328 -9.813 -2.988 1.00 0.00 O ATOM 0 H VAL A 46 4.958 -9.990 -1.581 1.00 0.00 H new ATOM 0 HA VAL A 46 4.898 -12.567 -2.908 1.00 0.00 H new ATOM 0 HB VAL A 46 4.268 -13.153 -0.591 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.125 -12.356 0.332 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.302 -11.037 0.128 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.968 -11.227 -1.034 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.157 -14.305 -1.142 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.999 -13.297 -2.600 1.00 0.00 H new ATOM 0 HG23 VAL A 46 3.357 -14.438 -2.449 1.00 0.00 H new TER 639 VAL A 46 HETATM 640 ZN ZN A 47 -0.145 0.149 -0.275 1.00 0.00 ZN