USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 438 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 41 THR OG1 : rot -119:sc= 0.432 USER MOD Set 1.2: A 43 SER OG : rot 180:sc= 0.406 USER MOD Set 2.1: A 15 THR OG1 : rot 124:sc= 1.4 USER MOD Set 2.2: A 17 SER OG : rot -164:sc= 1.34 USER MOD Set 2.3: A 21 GLN : amide:sc= -0.67 K(o=2.1,f=0.63!) USER MOD Set 3.1: A 5 THR OG1 : rot 180:sc= 0.476 USER MOD Set 3.2: A 6 THR OG1 : rot 180:sc= 0.00471 USER MOD Single : A 1 THR N :NH3+ -117:sc= 0.016 (180deg=-0.155) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 58:sc= 0.232 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0.292 X(o=0.29,f=-0.087) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 145:sc= -0.136 (180deg=-0.995) USER MOD Single : A 32 HIS : no HD1:sc= -1.27 K(o=-1.3,f=-3.1) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -100:sc= 0.0353 USER MOD Single : A 47 GLN : amide:sc= -0.0185 K(o=-0.019,f=-0.6) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 101:sc= 1.23 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 SER OG : rot 180:sc= 0.098 USER MOD Single : A 62 SER OG : rot 34:sc= 0.512 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.146 21.976 10.223 1.00 0.00 N ATOM 2 CA THR A 1 -5.254 20.802 10.240 1.00 0.00 C ATOM 3 C THR A 1 -5.988 19.550 9.749 1.00 0.00 C ATOM 4 O THR A 1 -7.178 19.398 10.018 1.00 0.00 O ATOM 5 CB THR A 1 -4.661 20.580 11.639 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.689 20.483 12.605 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.701 21.709 12.030 1.00 0.00 C ATOM 0 H1 THR A 1 -5.777 22.682 9.555 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.099 21.684 9.927 1.00 0.00 H new ATOM 0 H3 THR A 1 -6.191 22.391 11.175 1.00 0.00 H new ATOM 0 HA THR A 1 -4.429 20.998 9.555 1.00 0.00 H new ATOM 0 HB THR A 1 -4.101 19.645 11.608 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.294 20.340 13.490 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.301 21.518 13.026 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.882 21.755 11.312 1.00 0.00 H new ATOM 0 HG23 THR A 1 -4.237 22.658 12.030 1.00 0.00 H new ATOM 17 N LYS A 2 -5.283 18.672 9.022 1.00 0.00 N ATOM 18 CA LYS A 2 -5.814 17.415 8.512 1.00 0.00 C ATOM 19 C LYS A 2 -4.640 16.521 8.105 1.00 0.00 C ATOM 20 O LYS A 2 -3.777 16.954 7.343 1.00 0.00 O ATOM 21 CB LYS A 2 -6.757 17.678 7.325 1.00 0.00 C ATOM 22 CG LYS A 2 -7.421 16.380 6.849 1.00 0.00 C ATOM 23 CD LYS A 2 -8.383 16.605 5.675 1.00 0.00 C ATOM 24 CE LYS A 2 -9.676 17.291 6.133 1.00 0.00 C ATOM 25 NZ LYS A 2 -10.697 17.299 5.070 1.00 0.00 N ATOM 0 H LYS A 2 -4.307 18.826 8.770 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.396 16.910 9.283 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -7.523 18.396 7.617 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.197 18.126 6.504 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.650 15.670 6.551 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.966 15.929 7.679 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.895 17.215 4.915 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.622 15.648 5.210 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.069 16.777 7.011 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.457 18.315 6.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.556 17.771 5.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.332 17.811 4.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.925 16.321 4.800 1.00 0.00 H new ATOM 39 N SER A 3 -4.603 15.284 8.617 1.00 0.00 N ATOM 40 CA SER A 3 -3.519 14.339 8.383 1.00 0.00 C ATOM 41 C SER A 3 -3.715 13.609 7.050 1.00 0.00 C ATOM 42 O SER A 3 -4.006 12.414 7.021 1.00 0.00 O ATOM 43 CB SER A 3 -3.430 13.379 9.576 1.00 0.00 C ATOM 44 OG SER A 3 -4.660 12.711 9.765 1.00 0.00 O ATOM 0 H SER A 3 -5.341 14.912 9.215 1.00 0.00 H new ATOM 0 HA SER A 3 -2.569 14.868 8.303 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.636 12.651 9.407 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.168 13.933 10.477 1.00 0.00 H new ATOM 0 HG SER A 3 -4.896 12.223 8.949 1.00 0.00 H new ATOM 50 N THR A 4 -3.553 14.352 5.951 1.00 0.00 N ATOM 51 CA THR A 4 -3.632 13.870 4.579 1.00 0.00 C ATOM 52 C THR A 4 -2.477 14.482 3.790 1.00 0.00 C ATOM 53 O THR A 4 -2.053 15.603 4.074 1.00 0.00 O ATOM 54 CB THR A 4 -4.985 14.259 3.964 1.00 0.00 C ATOM 55 OG1 THR A 4 -5.254 15.626 4.207 1.00 0.00 O ATOM 56 CG2 THR A 4 -6.116 13.398 4.535 1.00 0.00 C ATOM 0 H THR A 4 -3.354 15.351 6.002 1.00 0.00 H new ATOM 0 HA THR A 4 -3.555 12.783 4.551 1.00 0.00 H new ATOM 0 HB THR A 4 -4.931 14.087 2.889 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.117 15.865 3.810 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.063 13.694 4.083 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.921 12.348 4.314 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.170 13.538 5.615 1.00 0.00 H new ATOM 64 N THR A 5 -1.957 13.736 2.809 1.00 0.00 N ATOM 65 CA THR A 5 -0.828 14.139 1.992 1.00 0.00 C ATOM 66 C THR A 5 -0.914 13.389 0.657 1.00 0.00 C ATOM 67 O THR A 5 -1.997 12.999 0.220 1.00 0.00 O ATOM 68 CB THR A 5 0.476 13.916 2.792 1.00 0.00 C ATOM 69 OG1 THR A 5 1.603 14.408 2.094 1.00 0.00 O ATOM 70 CG2 THR A 5 0.709 12.450 3.181 1.00 0.00 C ATOM 0 H THR A 5 -2.324 12.817 2.563 1.00 0.00 H new ATOM 0 HA THR A 5 -0.839 15.201 1.747 1.00 0.00 H new ATOM 0 HB THR A 5 0.348 14.481 3.715 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.411 14.253 2.627 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.641 12.366 3.740 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.118 12.102 3.800 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.770 11.840 2.280 1.00 0.00 H new ATOM 78 N THR A 6 0.235 13.197 0.012 1.00 0.00 N ATOM 79 CA THR A 6 0.405 12.518 -1.260 1.00 0.00 C ATOM 80 C THR A 6 0.287 11.001 -1.085 1.00 0.00 C ATOM 81 O THR A 6 0.034 10.505 0.013 1.00 0.00 O ATOM 82 CB THR A 6 1.775 12.923 -1.827 1.00 0.00 C ATOM 83 OG1 THR A 6 2.802 12.550 -0.929 1.00 0.00 O ATOM 84 CG2 THR A 6 1.854 14.434 -2.076 1.00 0.00 C ATOM 0 H THR A 6 1.121 13.533 0.390 1.00 0.00 H new ATOM 0 HA THR A 6 -0.379 12.810 -1.959 1.00 0.00 H new ATOM 0 HB THR A 6 1.903 12.405 -2.778 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.671 12.810 -1.300 1.00 0.00 H new ATOM 0 HG21 THR A 6 2.836 14.686 -2.477 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.085 14.726 -2.791 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.698 14.966 -1.138 1.00 0.00 H new ATOM 92 N ALA A 7 0.507 10.270 -2.184 1.00 0.00 N ATOM 93 CA ALA A 7 0.700 8.825 -2.194 1.00 0.00 C ATOM 94 C ALA A 7 1.658 8.411 -1.075 1.00 0.00 C ATOM 95 O ALA A 7 2.787 8.896 -1.015 1.00 0.00 O ATOM 96 CB ALA A 7 1.245 8.401 -3.560 1.00 0.00 C ATOM 0 H ALA A 7 0.556 10.684 -3.115 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.254 8.327 -2.021 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.392 7.321 -3.574 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.535 8.681 -4.338 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.197 8.899 -3.742 1.00 0.00 H new ATOM 102 N CYS A 8 1.177 7.543 -0.178 1.00 0.00 N ATOM 103 CA CYS A 8 1.904 7.105 1.004 1.00 0.00 C ATOM 104 C CYS A 8 1.657 5.626 1.254 1.00 0.00 C ATOM 105 O CYS A 8 0.926 4.964 0.522 1.00 0.00 O ATOM 106 CB CYS A 8 1.474 7.913 2.229 1.00 0.00 C ATOM 107 SG CYS A 8 -0.211 7.557 2.799 1.00 0.00 S ATOM 0 H CYS A 8 0.252 7.121 -0.261 1.00 0.00 H new ATOM 0 HA CYS A 8 2.968 7.267 0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.171 7.715 3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.550 8.975 1.995 1.00 0.00 H new ATOM 112 N CYS A 9 2.277 5.138 2.323 1.00 0.00 N ATOM 113 CA CYS A 9 2.234 3.767 2.793 1.00 0.00 C ATOM 114 C CYS A 9 2.967 3.742 4.129 1.00 0.00 C ATOM 115 O CYS A 9 3.852 4.565 4.340 1.00 0.00 O ATOM 116 CB CYS A 9 2.905 2.860 1.760 1.00 0.00 C ATOM 117 SG CYS A 9 3.131 1.139 2.266 1.00 0.00 S ATOM 0 H CYS A 9 2.857 5.729 2.918 1.00 0.00 H new ATOM 0 HA CYS A 9 1.214 3.406 2.925 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.310 2.877 0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.880 3.279 1.513 1.00 0.00 H new ATOM 122 N ASP A 10 2.597 2.834 5.038 1.00 0.00 N ATOM 123 CA ASP A 10 3.141 2.789 6.383 1.00 0.00 C ATOM 124 C ASP A 10 4.104 1.611 6.482 1.00 0.00 C ATOM 125 O ASP A 10 5.316 1.814 6.543 1.00 0.00 O ATOM 126 CB ASP A 10 1.984 2.684 7.380 1.00 0.00 C ATOM 127 CG ASP A 10 1.165 3.971 7.414 1.00 0.00 C ATOM 128 OD1 ASP A 10 1.640 4.972 7.942 1.00 0.00 O ATOM 129 OD2 ASP A 10 -0.065 3.912 6.829 1.00 0.00 O ATOM 0 H ASP A 10 1.906 2.108 4.851 1.00 0.00 H new ATOM 0 HA ASP A 10 3.699 3.695 6.618 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.340 1.848 7.107 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.376 2.473 8.375 1.00 0.00 H new ATOM 135 N PHE A 11 3.574 0.384 6.470 1.00 0.00 N ATOM 136 CA PHE A 11 4.376 -0.825 6.432 1.00 0.00 C ATOM 137 C PHE A 11 4.703 -1.107 4.970 1.00 0.00 C ATOM 138 O PHE A 11 3.805 -1.489 4.220 1.00 0.00 O ATOM 139 CB PHE A 11 3.595 -2.009 7.018 1.00 0.00 C ATOM 140 CG PHE A 11 2.858 -1.797 8.327 1.00 0.00 C ATOM 141 CD1 PHE A 11 3.333 -0.902 9.304 1.00 0.00 C ATOM 142 CD2 PHE A 11 1.676 -2.523 8.563 1.00 0.00 C ATOM 143 CE1 PHE A 11 2.591 -0.687 10.478 1.00 0.00 C ATOM 144 CE2 PHE A 11 0.935 -2.310 9.736 1.00 0.00 C ATOM 145 CZ PHE A 11 1.386 -1.380 10.689 1.00 0.00 C ATOM 0 H PHE A 11 2.569 0.209 6.487 1.00 0.00 H new ATOM 0 HA PHE A 11 5.283 -0.693 7.022 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.867 -2.331 6.273 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.294 -2.834 7.158 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.267 -0.381 9.152 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.337 -3.248 7.838 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.947 0.012 11.220 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.021 -2.859 9.906 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.807 -1.198 11.583 1.00 0.00 H new ATOM 155 N CYS A 12 5.968 -0.927 4.571 1.00 0.00 N ATOM 156 CA CYS A 12 6.431 -1.282 3.235 1.00 0.00 C ATOM 157 C CYS A 12 7.648 -2.205 3.292 1.00 0.00 C ATOM 158 O CYS A 12 8.759 -1.774 2.983 1.00 0.00 O ATOM 159 CB CYS A 12 6.694 -0.047 2.369 1.00 0.00 C ATOM 160 SG CYS A 12 6.757 -0.518 0.620 1.00 0.00 S ATOM 0 H CYS A 12 6.694 -0.531 5.168 1.00 0.00 H new ATOM 0 HA CYS A 12 5.625 -1.835 2.754 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.909 0.692 2.527 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.634 0.420 2.663 1.00 0.00 H new ATOM 165 N PRO A 13 7.464 -3.482 3.660 1.00 0.00 N ATOM 166 CA PRO A 13 8.527 -4.468 3.596 1.00 0.00 C ATOM 167 C PRO A 13 8.875 -4.788 2.139 1.00 0.00 C ATOM 168 O PRO A 13 8.104 -4.504 1.216 1.00 0.00 O ATOM 169 CB PRO A 13 7.987 -5.694 4.335 1.00 0.00 C ATOM 170 CG PRO A 13 6.482 -5.596 4.093 1.00 0.00 C ATOM 171 CD PRO A 13 6.232 -4.090 4.140 1.00 0.00 C ATOM 0 HA PRO A 13 9.451 -4.112 4.052 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.401 -6.621 3.938 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.229 -5.666 5.397 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.198 -6.024 3.132 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.914 -6.125 4.858 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.385 -3.812 3.512 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.999 -3.761 5.153 1.00 0.00 H new ATOM 179 N CYS A 14 10.059 -5.380 1.947 1.00 0.00 N ATOM 180 CA CYS A 14 10.574 -5.756 0.646 1.00 0.00 C ATOM 181 C CYS A 14 11.182 -7.153 0.715 1.00 0.00 C ATOM 182 O CYS A 14 11.561 -7.622 1.788 1.00 0.00 O ATOM 183 CB CYS A 14 11.630 -4.741 0.188 1.00 0.00 C ATOM 184 SG CYS A 14 11.221 -2.975 0.315 1.00 0.00 S ATOM 0 H CYS A 14 10.691 -5.611 2.713 1.00 0.00 H new ATOM 0 HA CYS A 14 9.756 -5.762 -0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.537 -4.917 0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.870 -4.955 -0.853 1.00 0.00 H new ATOM 189 N THR A 15 11.291 -7.804 -0.447 1.00 0.00 N ATOM 190 CA THR A 15 11.975 -9.076 -0.597 1.00 0.00 C ATOM 191 C THR A 15 13.481 -8.832 -0.696 1.00 0.00 C ATOM 192 O THR A 15 13.917 -7.715 -0.972 1.00 0.00 O ATOM 193 CB THR A 15 11.470 -9.788 -1.856 1.00 0.00 C ATOM 194 OG1 THR A 15 11.797 -9.025 -2.998 1.00 0.00 O ATOM 195 CG2 THR A 15 9.958 -10.033 -1.808 1.00 0.00 C ATOM 0 H THR A 15 10.898 -7.450 -1.319 1.00 0.00 H new ATOM 0 HA THR A 15 11.771 -9.707 0.268 1.00 0.00 H new ATOM 0 HB THR A 15 11.959 -10.761 -1.907 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.320 -9.574 -3.619 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.642 -10.540 -2.720 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.717 -10.655 -0.946 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.437 -9.079 -1.724 1.00 0.00 H new ATOM 203 N ARG A 16 14.271 -9.894 -0.496 1.00 0.00 N ATOM 204 CA ARG A 16 15.721 -9.865 -0.644 1.00 0.00 C ATOM 205 C ARG A 16 16.153 -10.641 -1.894 1.00 0.00 C ATOM 206 O ARG A 16 17.229 -11.237 -1.913 1.00 0.00 O ATOM 207 CB ARG A 16 16.370 -10.436 0.621 1.00 0.00 C ATOM 208 CG ARG A 16 15.985 -9.634 1.872 1.00 0.00 C ATOM 209 CD ARG A 16 16.741 -10.142 3.103 1.00 0.00 C ATOM 210 NE ARG A 16 16.356 -11.520 3.441 1.00 0.00 N ATOM 211 CZ ARG A 16 16.889 -12.243 4.440 1.00 0.00 C ATOM 212 NH1 ARG A 16 17.845 -11.726 5.224 1.00 0.00 N ATOM 213 NH2 ARG A 16 16.460 -13.495 4.654 1.00 0.00 N ATOM 0 H ARG A 16 13.910 -10.808 -0.223 1.00 0.00 H new ATOM 0 HA ARG A 16 16.053 -8.835 -0.772 1.00 0.00 H new ATOM 0 HB2 ARG A 16 16.066 -11.475 0.748 1.00 0.00 H new ATOM 0 HB3 ARG A 16 17.454 -10.433 0.507 1.00 0.00 H new ATOM 0 HG2 ARG A 16 16.207 -8.579 1.714 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.911 -9.712 2.042 1.00 0.00 H new ATOM 0 HD2 ARG A 16 17.814 -10.098 2.916 1.00 0.00 H new ATOM 0 HD3 ARG A 16 16.538 -9.488 3.951 1.00 0.00 H new ATOM 0 HE ARG A 16 15.630 -11.960 2.875 1.00 0.00 H new ATOM 0 HH11 ARG A 16 18.175 -10.774 5.065 1.00 0.00 H new ATOM 0 HH12 ARG A 16 18.242 -12.284 5.979 1.00 0.00 H new ATOM 0 HH21 ARG A 16 15.733 -13.894 4.060 1.00 0.00 H new ATOM 0 HH22 ARG A 16 16.861 -14.049 5.411 1.00 0.00 H new ATOM 227 N SER A 17 15.317 -10.633 -2.938 1.00 0.00 N ATOM 228 CA SER A 17 15.573 -11.296 -4.203 1.00 0.00 C ATOM 229 C SER A 17 16.349 -10.382 -5.151 1.00 0.00 C ATOM 230 O SER A 17 16.722 -9.265 -4.795 1.00 0.00 O ATOM 231 CB SER A 17 14.228 -11.718 -4.797 1.00 0.00 C ATOM 232 OG SER A 17 13.335 -10.627 -4.845 1.00 0.00 O ATOM 0 H SER A 17 14.420 -10.148 -2.916 1.00 0.00 H new ATOM 0 HA SER A 17 16.194 -12.178 -4.048 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.378 -12.115 -5.801 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.797 -12.520 -4.198 1.00 0.00 H new ATOM 0 HG SER A 17 12.422 -10.957 -4.979 1.00 0.00 H new ATOM 238 N ILE A 18 16.588 -10.889 -6.365 1.00 0.00 N ATOM 239 CA ILE A 18 17.332 -10.228 -7.425 1.00 0.00 C ATOM 240 C ILE A 18 16.490 -10.210 -8.711 1.00 0.00 C ATOM 241 O ILE A 18 16.418 -11.225 -9.402 1.00 0.00 O ATOM 242 CB ILE A 18 18.707 -10.916 -7.575 1.00 0.00 C ATOM 243 CG1 ILE A 18 19.582 -10.278 -8.668 1.00 0.00 C ATOM 244 CG2 ILE A 18 18.658 -12.435 -7.811 1.00 0.00 C ATOM 245 CD1 ILE A 18 19.900 -8.805 -8.398 1.00 0.00 C ATOM 0 H ILE A 18 16.251 -11.811 -6.640 1.00 0.00 H new ATOM 0 HA ILE A 18 17.531 -9.184 -7.184 1.00 0.00 H new ATOM 0 HB ILE A 18 19.158 -10.753 -6.596 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.515 -10.836 -8.750 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.074 -10.364 -9.628 1.00 0.00 H new ATOM 0 HG21 ILE A 18 19.673 -12.822 -7.903 1.00 0.00 H new ATOM 0 HG22 ILE A 18 18.160 -12.918 -6.970 1.00 0.00 H new ATOM 0 HG23 ILE A 18 18.106 -12.643 -8.728 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.520 -8.413 -9.204 1.00 0.00 H new ATOM 0 HD12 ILE A 18 18.972 -8.236 -8.344 1.00 0.00 H new ATOM 0 HD13 ILE A 18 20.435 -8.716 -7.453 1.00 0.00 H new ATOM 257 N PRO A 19 15.830 -9.090 -9.060 1.00 0.00 N ATOM 258 CA PRO A 19 15.741 -7.842 -8.311 1.00 0.00 C ATOM 259 C PRO A 19 14.810 -8.010 -7.102 1.00 0.00 C ATOM 260 O PRO A 19 13.969 -8.910 -7.098 1.00 0.00 O ATOM 261 CB PRO A 19 15.150 -6.833 -9.297 1.00 0.00 C ATOM 262 CG PRO A 19 14.255 -7.696 -10.183 1.00 0.00 C ATOM 263 CD PRO A 19 15.037 -9.005 -10.276 1.00 0.00 C ATOM 0 HA PRO A 19 16.710 -7.524 -7.926 1.00 0.00 H new ATOM 0 HB2 PRO A 19 14.582 -6.056 -8.786 1.00 0.00 H new ATOM 0 HB3 PRO A 19 15.927 -6.332 -9.875 1.00 0.00 H new ATOM 0 HG2 PRO A 19 13.269 -7.844 -9.741 1.00 0.00 H new ATOM 0 HG3 PRO A 19 14.101 -7.246 -11.164 1.00 0.00 H new ATOM 0 HD2 PRO A 19 14.362 -9.857 -10.361 1.00 0.00 H new ATOM 0 HD3 PRO A 19 15.676 -9.015 -11.159 1.00 0.00 H new ATOM 271 N PRO A 20 14.927 -7.146 -6.082 1.00 0.00 N ATOM 272 CA PRO A 20 13.996 -7.100 -4.970 1.00 0.00 C ATOM 273 C PRO A 20 12.738 -6.328 -5.379 1.00 0.00 C ATOM 274 O PRO A 20 12.808 -5.394 -6.179 1.00 0.00 O ATOM 275 CB PRO A 20 14.753 -6.384 -3.854 1.00 0.00 C ATOM 276 CG PRO A 20 15.622 -5.391 -4.626 1.00 0.00 C ATOM 277 CD PRO A 20 15.983 -6.161 -5.900 1.00 0.00 C ATOM 0 HA PRO A 20 13.664 -8.088 -4.652 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.077 -5.880 -3.164 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.354 -7.075 -3.263 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.081 -4.472 -4.850 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.510 -5.108 -4.061 1.00 0.00 H new ATOM 0 HD2 PRO A 20 16.044 -5.491 -6.757 1.00 0.00 H new ATOM 0 HD3 PRO A 20 16.955 -6.644 -5.803 1.00 0.00 H new ATOM 285 N GLN A 21 11.590 -6.718 -4.818 1.00 0.00 N ATOM 286 CA GLN A 21 10.319 -6.038 -4.952 1.00 0.00 C ATOM 287 C GLN A 21 9.883 -5.575 -3.563 1.00 0.00 C ATOM 288 O GLN A 21 10.006 -6.325 -2.598 1.00 0.00 O ATOM 289 CB GLN A 21 9.271 -6.958 -5.592 1.00 0.00 C ATOM 290 CG GLN A 21 9.228 -8.430 -5.152 1.00 0.00 C ATOM 291 CD GLN A 21 10.325 -9.342 -5.715 1.00 0.00 C ATOM 292 OE1 GLN A 21 10.536 -10.427 -5.181 1.00 0.00 O ATOM 293 NE2 GLN A 21 11.031 -8.935 -6.774 1.00 0.00 N ATOM 0 H GLN A 21 11.529 -7.553 -4.235 1.00 0.00 H new ATOM 0 HA GLN A 21 10.421 -5.175 -5.610 1.00 0.00 H new ATOM 0 HB2 GLN A 21 8.289 -6.525 -5.402 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.425 -6.938 -6.671 1.00 0.00 H new ATOM 0 HG2 GLN A 21 9.281 -8.463 -4.064 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.260 -8.844 -5.436 1.00 0.00 H new ATOM 0 HE21 GLN A 21 10.836 -8.029 -7.199 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.765 -9.531 -7.157 1.00 0.00 H new ATOM 302 N CYS A 22 9.364 -4.347 -3.479 1.00 0.00 N ATOM 303 CA CYS A 22 8.769 -3.774 -2.284 1.00 0.00 C ATOM 304 C CYS A 22 7.264 -3.691 -2.480 1.00 0.00 C ATOM 305 O CYS A 22 6.783 -3.456 -3.592 1.00 0.00 O ATOM 306 CB CYS A 22 9.331 -2.386 -1.983 1.00 0.00 C ATOM 307 SG CYS A 22 11.102 -2.315 -1.625 1.00 0.00 S ATOM 0 H CYS A 22 9.350 -3.707 -4.273 1.00 0.00 H new ATOM 0 HA CYS A 22 9.008 -4.414 -1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.126 -1.739 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.790 -1.973 -1.132 1.00 0.00 H new ATOM 312 N GLN A 23 6.543 -3.907 -1.376 1.00 0.00 N ATOM 313 CA GLN A 23 5.101 -4.052 -1.340 1.00 0.00 C ATOM 314 C GLN A 23 4.600 -3.561 0.013 1.00 0.00 C ATOM 315 O GLN A 23 5.353 -3.571 0.983 1.00 0.00 O ATOM 316 CB GLN A 23 4.775 -5.531 -1.564 1.00 0.00 C ATOM 317 CG GLN A 23 3.274 -5.812 -1.476 1.00 0.00 C ATOM 318 CD GLN A 23 2.942 -7.165 -2.088 1.00 0.00 C ATOM 319 OE1 GLN A 23 2.783 -8.150 -1.372 1.00 0.00 O ATOM 320 NE2 GLN A 23 2.845 -7.213 -3.417 1.00 0.00 N ATOM 0 H GLN A 23 6.972 -3.987 -0.454 1.00 0.00 H new ATOM 0 HA GLN A 23 4.611 -3.463 -2.116 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.144 -5.838 -2.543 1.00 0.00 H new ATOM 0 HB3 GLN A 23 5.300 -6.133 -0.822 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.956 -5.791 -0.434 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.721 -5.028 -1.994 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.986 -6.367 -3.969 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.630 -8.096 -3.881 1.00 0.00 H new ATOM 329 N CYS A 24 3.329 -3.148 0.078 1.00 0.00 N ATOM 330 CA CYS A 24 2.745 -2.543 1.264 1.00 0.00 C ATOM 331 C CYS A 24 1.839 -3.549 1.959 1.00 0.00 C ATOM 332 O CYS A 24 0.977 -4.149 1.322 1.00 0.00 O ATOM 333 CB CYS A 24 1.968 -1.283 0.880 1.00 0.00 C ATOM 334 SG CYS A 24 3.059 0.110 0.497 1.00 0.00 S ATOM 0 H CYS A 24 2.677 -3.228 -0.702 1.00 0.00 H new ATOM 0 HA CYS A 24 3.539 -2.257 1.954 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.339 -1.497 0.016 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.303 -1.006 1.698 1.00 0.00 H new ATOM 339 N THR A 25 2.055 -3.736 3.266 1.00 0.00 N ATOM 340 CA THR A 25 1.313 -4.687 4.086 1.00 0.00 C ATOM 341 C THR A 25 0.364 -3.981 5.057 1.00 0.00 C ATOM 342 O THR A 25 -0.330 -4.655 5.815 1.00 0.00 O ATOM 343 CB THR A 25 2.295 -5.620 4.808 1.00 0.00 C ATOM 344 OG1 THR A 25 3.233 -4.876 5.557 1.00 0.00 O ATOM 345 CG2 THR A 25 3.036 -6.492 3.792 1.00 0.00 C ATOM 0 H THR A 25 2.763 -3.220 3.788 1.00 0.00 H new ATOM 0 HA THR A 25 0.681 -5.292 3.436 1.00 0.00 H new ATOM 0 HB THR A 25 1.724 -6.254 5.486 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.849 -5.488 6.011 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.730 -7.150 4.315 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.317 -7.092 3.235 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.590 -5.856 3.102 1.00 0.00 H new ATOM 353 N ASP A 26 0.295 -2.643 5.020 1.00 0.00 N ATOM 354 CA ASP A 26 -0.709 -1.898 5.757 1.00 0.00 C ATOM 355 C ASP A 26 -2.081 -2.100 5.118 1.00 0.00 C ATOM 356 O ASP A 26 -2.197 -2.397 3.930 1.00 0.00 O ATOM 357 CB ASP A 26 -0.337 -0.415 5.822 1.00 0.00 C ATOM 358 CG ASP A 26 -1.329 0.406 6.643 1.00 0.00 C ATOM 359 OD1 ASP A 26 -1.663 0.010 7.758 1.00 0.00 O ATOM 360 OD2 ASP A 26 -1.797 1.545 6.058 1.00 0.00 O ATOM 0 H ASP A 26 0.933 -2.059 4.479 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.751 -2.272 6.780 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.658 -0.313 6.254 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.288 -0.012 4.810 1.00 0.00 H new ATOM 366 N VAL A 27 -3.113 -1.948 5.949 1.00 0.00 N ATOM 367 CA VAL A 27 -4.506 -2.180 5.608 1.00 0.00 C ATOM 368 C VAL A 27 -5.334 -1.114 6.320 1.00 0.00 C ATOM 369 O VAL A 27 -5.124 -0.870 7.507 1.00 0.00 O ATOM 370 CB VAL A 27 -4.914 -3.601 6.035 1.00 0.00 C ATOM 371 CG1 VAL A 27 -6.403 -3.834 5.756 1.00 0.00 C ATOM 372 CG2 VAL A 27 -4.076 -4.659 5.305 1.00 0.00 C ATOM 0 H VAL A 27 -2.990 -1.648 6.916 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.672 -2.108 4.533 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.731 -3.695 7.105 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.677 -4.843 6.063 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.996 -3.111 6.316 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.597 -3.714 4.690 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.386 -5.654 5.626 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.224 -4.562 4.230 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.022 -4.514 5.540 1.00 0.00 H new ATOM 382 N ARG A 28 -6.247 -0.455 5.596 1.00 0.00 N ATOM 383 CA ARG A 28 -6.993 0.675 6.132 1.00 0.00 C ATOM 384 C ARG A 28 -8.310 0.854 5.371 1.00 0.00 C ATOM 385 O ARG A 28 -8.928 -0.130 4.974 1.00 0.00 O ATOM 386 CB ARG A 28 -6.089 1.926 6.169 1.00 0.00 C ATOM 387 CG ARG A 28 -6.412 2.771 7.413 1.00 0.00 C ATOM 388 CD ARG A 28 -5.665 4.109 7.429 1.00 0.00 C ATOM 389 NE ARG A 28 -6.099 4.998 6.342 1.00 0.00 N ATOM 390 CZ ARG A 28 -7.285 5.627 6.273 1.00 0.00 C ATOM 391 NH1 ARG A 28 -8.178 5.543 7.269 1.00 0.00 N ATOM 392 NH2 ARG A 28 -7.591 6.337 5.182 1.00 0.00 N ATOM 0 H ARG A 28 -6.483 -0.692 4.632 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.285 0.489 7.165 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.041 1.627 6.184 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.238 2.520 5.267 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.485 2.958 7.451 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.155 2.205 8.308 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.827 4.603 8.387 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.594 3.927 7.342 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.445 5.151 5.575 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.964 4.993 8.101 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.072 6.029 7.195 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.927 6.398 4.410 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.489 6.817 5.121 1.00 0.00 H new ATOM 406 N GLU A 29 -8.745 2.107 5.206 1.00 0.00 N ATOM 407 CA GLU A 29 -9.996 2.504 4.581 1.00 0.00 C ATOM 408 C GLU A 29 -9.947 2.208 3.078 1.00 0.00 C ATOM 409 O GLU A 29 -10.274 1.097 2.670 1.00 0.00 O ATOM 410 CB GLU A 29 -10.214 3.981 4.933 1.00 0.00 C ATOM 411 CG GLU A 29 -11.568 4.541 4.495 1.00 0.00 C ATOM 412 CD GLU A 29 -11.695 6.023 4.842 1.00 0.00 C ATOM 413 OE1 GLU A 29 -10.699 6.658 5.191 1.00 0.00 O ATOM 414 OE2 GLU A 29 -12.948 6.548 4.736 1.00 0.00 O ATOM 0 H GLU A 29 -8.200 2.909 5.524 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.852 1.937 4.947 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.116 4.103 6.012 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.423 4.573 4.472 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.689 4.405 3.420 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.369 3.982 4.979 1.00 0.00 H new ATOM 422 N LYS A 30 -9.523 3.186 2.267 1.00 0.00 N ATOM 423 CA LYS A 30 -9.179 3.025 0.869 1.00 0.00 C ATOM 424 C LYS A 30 -7.656 3.058 0.720 1.00 0.00 C ATOM 425 O LYS A 30 -6.933 3.447 1.638 1.00 0.00 O ATOM 426 CB LYS A 30 -9.786 4.164 0.043 1.00 0.00 C ATOM 427 CG LYS A 30 -11.313 4.247 0.140 1.00 0.00 C ATOM 428 CD LYS A 30 -11.957 5.022 -1.022 1.00 0.00 C ATOM 429 CE LYS A 30 -11.521 6.490 -1.146 1.00 0.00 C ATOM 430 NZ LYS A 30 -10.218 6.647 -1.820 1.00 0.00 N ATOM 0 H LYS A 30 -9.409 4.146 2.591 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.572 2.073 0.512 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.357 5.110 0.374 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.503 4.034 -1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.724 3.238 0.166 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.585 4.726 1.081 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.722 4.509 -1.955 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -13.040 4.989 -0.904 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.280 7.044 -1.699 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.466 6.933 -0.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.225 7.516 -2.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.463 6.707 -1.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.046 5.829 -2.438 1.00 0.00 H new ATOM 444 N CYS A 31 -7.190 2.688 -0.474 1.00 0.00 N ATOM 445 CA CYS A 31 -5.817 2.818 -0.923 1.00 0.00 C ATOM 446 C CYS A 31 -5.546 4.232 -1.440 1.00 0.00 C ATOM 447 O CYS A 31 -6.467 5.031 -1.615 1.00 0.00 O ATOM 448 CB CYS A 31 -5.540 1.767 -2.002 1.00 0.00 C ATOM 449 SG CYS A 31 -6.733 1.684 -3.371 1.00 0.00 S ATOM 0 H CYS A 31 -7.794 2.271 -1.182 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.143 2.648 -0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.552 1.959 -2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.499 0.788 -1.524 1.00 0.00 H new ATOM 454 N HIS A 32 -4.262 4.528 -1.677 1.00 0.00 N ATOM 455 CA HIS A 32 -3.805 5.815 -2.174 1.00 0.00 C ATOM 456 C HIS A 32 -3.894 5.896 -3.697 1.00 0.00 C ATOM 457 O HIS A 32 -4.226 4.925 -4.375 1.00 0.00 O ATOM 458 CB HIS A 32 -2.399 6.145 -1.663 1.00 0.00 C ATOM 459 CG HIS A 32 -1.311 5.157 -1.993 1.00 0.00 C ATOM 460 ND1 HIS A 32 -0.367 5.358 -2.986 1.00 0.00 N ATOM 461 CD2 HIS A 32 -1.028 3.967 -1.383 1.00 0.00 C ATOM 462 CE1 HIS A 32 0.469 4.309 -2.930 1.00 0.00 C ATOM 463 NE2 HIS A 32 0.113 3.450 -1.963 1.00 0.00 N ATOM 0 H HIS A 32 -3.505 3.862 -1.523 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.477 6.576 -1.778 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.110 7.116 -2.065 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.447 6.250 -0.579 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.597 3.511 -0.587 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.320 4.174 -3.581 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.591 2.586 -1.707 1.00 0.00 H new ATOM 472 N SER A 33 -3.585 7.088 -4.214 1.00 0.00 N ATOM 473 CA SER A 33 -3.676 7.427 -5.627 1.00 0.00 C ATOM 474 C SER A 33 -2.757 6.571 -6.504 1.00 0.00 C ATOM 475 O SER A 33 -3.087 6.302 -7.657 1.00 0.00 O ATOM 476 CB SER A 33 -3.385 8.918 -5.810 1.00 0.00 C ATOM 477 OG SER A 33 -3.498 9.290 -7.166 1.00 0.00 O ATOM 0 H SER A 33 -3.255 7.864 -3.639 1.00 0.00 H new ATOM 0 HA SER A 33 -4.691 7.209 -5.958 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.080 9.505 -5.209 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.382 9.144 -5.449 1.00 0.00 H new ATOM 0 HG SER A 33 -3.309 10.247 -7.259 1.00 0.00 H new ATOM 483 N ALA A 34 -1.616 6.140 -5.956 1.00 0.00 N ATOM 484 CA ALA A 34 -0.579 5.418 -6.688 1.00 0.00 C ATOM 485 C ALA A 34 -0.580 3.942 -6.287 1.00 0.00 C ATOM 486 O ALA A 34 0.473 3.351 -6.050 1.00 0.00 O ATOM 487 CB ALA A 34 0.779 6.084 -6.449 1.00 0.00 C ATOM 0 H ALA A 34 -1.387 6.288 -4.973 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.784 5.460 -7.758 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.551 5.543 -6.996 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.744 7.117 -6.796 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.010 6.067 -5.384 1.00 0.00 H new ATOM 493 N CYS A 35 -1.780 3.356 -6.236 1.00 0.00 N ATOM 494 CA CYS A 35 -2.008 1.929 -6.083 1.00 0.00 C ATOM 495 C CYS A 35 -3.004 1.472 -7.146 1.00 0.00 C ATOM 496 O CYS A 35 -4.106 2.009 -7.239 1.00 0.00 O ATOM 497 CB CYS A 35 -2.492 1.610 -4.664 1.00 0.00 C ATOM 498 SG CYS A 35 -1.153 1.071 -3.574 1.00 0.00 S ATOM 0 H CYS A 35 -2.647 3.889 -6.303 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.075 1.383 -6.226 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.967 2.494 -4.239 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.253 0.831 -4.711 1.00 0.00 H new ATOM 503 N LYS A 36 -2.593 0.475 -7.939 1.00 0.00 N ATOM 504 CA LYS A 36 -3.350 -0.113 -9.034 1.00 0.00 C ATOM 505 C LYS A 36 -3.865 -1.493 -8.635 1.00 0.00 C ATOM 506 O LYS A 36 -4.955 -1.895 -9.036 1.00 0.00 O ATOM 507 CB LYS A 36 -2.430 -0.241 -10.249 1.00 0.00 C ATOM 508 CG LYS A 36 -2.163 1.126 -10.889 1.00 0.00 C ATOM 509 CD LYS A 36 -1.354 0.985 -12.183 1.00 0.00 C ATOM 510 CE LYS A 36 -1.039 2.371 -12.760 1.00 0.00 C ATOM 511 NZ LYS A 36 -0.309 2.280 -14.037 1.00 0.00 N ATOM 0 H LYS A 36 -1.678 0.040 -7.823 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.203 0.522 -9.273 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -1.486 -0.695 -9.947 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.883 -0.907 -10.983 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.110 1.622 -11.102 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.622 1.760 -10.186 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -0.428 0.446 -11.985 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.915 0.399 -12.910 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.968 2.921 -12.911 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.446 2.937 -12.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.115 3.237 -14.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.589 1.777 -13.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.886 1.762 -14.730 1.00 0.00 H new ATOM 525 N SER A 37 -3.098 -2.192 -7.797 1.00 0.00 N ATOM 526 CA SER A 37 -3.352 -3.549 -7.367 1.00 0.00 C ATOM 527 C SER A 37 -3.993 -3.489 -5.990 1.00 0.00 C ATOM 528 O SER A 37 -3.500 -4.041 -5.010 1.00 0.00 O ATOM 529 CB SER A 37 -2.003 -4.242 -7.305 1.00 0.00 C ATOM 530 OG SER A 37 -1.097 -3.489 -6.524 1.00 0.00 O ATOM 0 H SER A 37 -2.249 -1.802 -7.388 1.00 0.00 H new ATOM 0 HA SER A 37 -4.018 -4.089 -8.040 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.118 -5.239 -6.879 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.606 -4.369 -8.312 1.00 0.00 H new ATOM 0 HG SER A 37 -0.506 -2.975 -7.113 1.00 0.00 H new ATOM 536 N CYS A 38 -5.114 -2.779 -5.968 1.00 0.00 N ATOM 537 CA CYS A 38 -5.863 -2.417 -4.780 1.00 0.00 C ATOM 538 C CYS A 38 -7.133 -3.253 -4.730 1.00 0.00 C ATOM 539 O CYS A 38 -7.833 -3.383 -5.733 1.00 0.00 O ATOM 540 CB CYS A 38 -6.173 -0.923 -4.821 1.00 0.00 C ATOM 541 SG CYS A 38 -7.210 -0.310 -3.472 1.00 0.00 S ATOM 0 H CYS A 38 -5.543 -2.424 -6.823 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.284 -2.616 -3.878 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.232 -0.373 -4.812 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.665 -0.697 -5.767 1.00 0.00 H new ATOM 546 N LEU A 39 -7.399 -3.852 -3.566 1.00 0.00 N ATOM 547 CA LEU A 39 -8.482 -4.806 -3.384 1.00 0.00 C ATOM 548 C LEU A 39 -8.876 -4.809 -1.916 1.00 0.00 C ATOM 549 O LEU A 39 -8.014 -4.686 -1.046 1.00 0.00 O ATOM 550 CB LEU A 39 -8.014 -6.195 -3.834 1.00 0.00 C ATOM 551 CG LEU A 39 -9.065 -7.312 -3.731 1.00 0.00 C ATOM 552 CD1 LEU A 39 -10.317 -7.031 -4.571 1.00 0.00 C ATOM 553 CD2 LEU A 39 -8.429 -8.623 -4.209 1.00 0.00 C ATOM 0 H LEU A 39 -6.859 -3.682 -2.718 1.00 0.00 H new ATOM 0 HA LEU A 39 -9.349 -4.530 -3.984 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -7.679 -6.129 -4.869 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.148 -6.479 -3.237 1.00 0.00 H new ATOM 0 HG LEU A 39 -9.382 -7.374 -2.690 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.023 -7.854 -4.458 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.782 -6.105 -4.232 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.037 -6.934 -5.620 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -9.161 -9.428 -4.143 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.103 -8.513 -5.243 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.570 -8.861 -3.581 1.00 0.00 H new ATOM 565 N CYS A 40 -10.183 -4.927 -1.660 1.00 0.00 N ATOM 566 CA CYS A 40 -10.770 -4.821 -0.334 1.00 0.00 C ATOM 567 C CYS A 40 -11.493 -6.110 0.033 1.00 0.00 C ATOM 568 O CYS A 40 -11.944 -6.839 -0.850 1.00 0.00 O ATOM 569 CB CYS A 40 -11.707 -3.608 -0.241 1.00 0.00 C ATOM 570 SG CYS A 40 -11.348 -2.117 -1.226 1.00 0.00 S ATOM 0 H CYS A 40 -10.872 -5.103 -2.391 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.966 -4.668 0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -12.707 -3.946 -0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.747 -3.306 0.806 1.00 0.00 H new ATOM 575 N THR A 41 -11.565 -6.408 1.337 1.00 0.00 N ATOM 576 CA THR A 41 -12.170 -7.642 1.818 1.00 0.00 C ATOM 577 C THR A 41 -13.682 -7.462 1.956 1.00 0.00 C ATOM 578 O THR A 41 -14.165 -6.349 2.161 1.00 0.00 O ATOM 579 CB THR A 41 -11.505 -8.110 3.124 1.00 0.00 C ATOM 580 OG1 THR A 41 -11.934 -9.417 3.452 1.00 0.00 O ATOM 581 CG2 THR A 41 -11.780 -7.185 4.311 1.00 0.00 C ATOM 0 H THR A 41 -11.207 -5.803 2.076 1.00 0.00 H new ATOM 0 HA THR A 41 -12.001 -8.434 1.089 1.00 0.00 H new ATOM 0 HB THR A 41 -10.431 -8.092 2.938 1.00 0.00 H new ATOM 0 HG1 THR A 41 -12.389 -9.404 4.320 1.00 0.00 H new ATOM 0 HG21 THR A 41 -11.282 -7.574 5.199 1.00 0.00 H new ATOM 0 HG22 THR A 41 -11.401 -6.187 4.090 1.00 0.00 H new ATOM 0 HG23 THR A 41 -12.854 -7.133 4.491 1.00 0.00 H new ATOM 589 N ARG A 42 -14.418 -8.574 1.860 1.00 0.00 N ATOM 590 CA ARG A 42 -15.861 -8.622 2.028 1.00 0.00 C ATOM 591 C ARG A 42 -16.248 -8.913 3.483 1.00 0.00 C ATOM 592 O ARG A 42 -17.412 -9.194 3.765 1.00 0.00 O ATOM 593 CB ARG A 42 -16.425 -9.690 1.088 1.00 0.00 C ATOM 594 CG ARG A 42 -16.037 -9.396 -0.362 1.00 0.00 C ATOM 595 CD ARG A 42 -16.804 -10.273 -1.359 1.00 0.00 C ATOM 596 NE ARG A 42 -16.455 -11.697 -1.232 1.00 0.00 N ATOM 597 CZ ARG A 42 -17.141 -12.636 -0.555 1.00 0.00 C ATOM 598 NH1 ARG A 42 -18.234 -12.328 0.158 1.00 0.00 N ATOM 599 NH2 ARG A 42 -16.720 -13.907 -0.594 1.00 0.00 N ATOM 0 H ARG A 42 -14.009 -9.486 1.658 1.00 0.00 H new ATOM 0 HA ARG A 42 -16.284 -7.649 1.779 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.049 -10.671 1.378 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -17.511 -9.725 1.179 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -16.230 -8.346 -0.582 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -14.966 -9.557 -0.489 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -17.875 -10.148 -1.201 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -16.591 -9.938 -2.374 1.00 0.00 H new ATOM 0 HE ARG A 42 -15.606 -12.004 -1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -18.563 -11.363 0.196 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -18.736 -13.058 0.662 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -15.889 -14.153 -1.132 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -17.230 -14.629 -0.086 1.00 0.00 H new ATOM 613 N SER A 43 -15.282 -8.837 4.406 1.00 0.00 N ATOM 614 CA SER A 43 -15.493 -8.986 5.831 1.00 0.00 C ATOM 615 C SER A 43 -16.203 -7.749 6.385 1.00 0.00 C ATOM 616 O SER A 43 -16.460 -6.796 5.649 1.00 0.00 O ATOM 617 CB SER A 43 -14.137 -9.176 6.520 1.00 0.00 C ATOM 618 OG SER A 43 -13.385 -10.201 5.903 1.00 0.00 O ATOM 0 H SER A 43 -14.306 -8.665 4.164 1.00 0.00 H new ATOM 0 HA SER A 43 -16.120 -9.857 6.022 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.577 -8.242 6.488 1.00 0.00 H new ATOM 0 HB3 SER A 43 -14.292 -9.419 7.571 1.00 0.00 H new ATOM 0 HG SER A 43 -12.525 -10.298 6.363 1.00 0.00 H new ATOM 624 N PHE A 44 -16.485 -7.755 7.693 1.00 0.00 N ATOM 625 CA PHE A 44 -16.984 -6.589 8.405 1.00 0.00 C ATOM 626 C PHE A 44 -16.040 -6.298 9.576 1.00 0.00 C ATOM 627 O PHE A 44 -15.895 -7.158 10.445 1.00 0.00 O ATOM 628 CB PHE A 44 -18.425 -6.816 8.874 1.00 0.00 C ATOM 629 CG PHE A 44 -19.119 -5.522 9.259 1.00 0.00 C ATOM 630 CD1 PHE A 44 -18.997 -5.011 10.565 1.00 0.00 C ATOM 631 CD2 PHE A 44 -19.863 -4.812 8.298 1.00 0.00 C ATOM 632 CE1 PHE A 44 -19.600 -3.786 10.901 1.00 0.00 C ATOM 633 CE2 PHE A 44 -20.468 -3.589 8.635 1.00 0.00 C ATOM 634 CZ PHE A 44 -20.335 -3.075 9.937 1.00 0.00 C ATOM 0 H PHE A 44 -16.370 -8.578 8.285 1.00 0.00 H new ATOM 0 HA PHE A 44 -17.005 -5.723 7.743 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -18.990 -7.306 8.081 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -18.424 -7.493 9.729 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -18.440 -5.560 11.309 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -19.969 -5.208 7.299 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -19.498 -3.391 11.901 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -21.035 -3.044 7.894 1.00 0.00 H new ATOM 0 HZ PHE A 44 -20.798 -2.134 10.196 1.00 0.00 H new ATOM 644 N PRO A 45 -15.387 -5.125 9.628 1.00 0.00 N ATOM 645 CA PRO A 45 -15.502 -4.017 8.687 1.00 0.00 C ATOM 646 C PRO A 45 -14.764 -4.332 7.374 1.00 0.00 C ATOM 647 O PRO A 45 -13.709 -4.965 7.407 1.00 0.00 O ATOM 648 CB PRO A 45 -14.871 -2.822 9.405 1.00 0.00 C ATOM 649 CG PRO A 45 -13.819 -3.469 10.304 1.00 0.00 C ATOM 650 CD PRO A 45 -14.492 -4.777 10.718 1.00 0.00 C ATOM 0 HA PRO A 45 -16.537 -3.821 8.408 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -14.423 -2.121 8.701 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -15.608 -2.265 9.984 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -12.884 -3.645 9.772 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -13.583 -2.844 11.166 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -13.753 -5.561 10.883 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -15.042 -4.655 11.651 1.00 0.00 H new ATOM 658 N PRO A 46 -15.294 -3.900 6.216 1.00 0.00 N ATOM 659 CA PRO A 46 -14.656 -4.089 4.922 1.00 0.00 C ATOM 660 C PRO A 46 -13.517 -3.075 4.771 1.00 0.00 C ATOM 661 O PRO A 46 -13.761 -1.885 4.581 1.00 0.00 O ATOM 662 CB PRO A 46 -15.769 -3.866 3.895 1.00 0.00 C ATOM 663 CG PRO A 46 -16.692 -2.859 4.582 1.00 0.00 C ATOM 664 CD PRO A 46 -16.576 -3.229 6.062 1.00 0.00 C ATOM 0 HA PRO A 46 -14.211 -5.076 4.796 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -15.376 -3.475 2.956 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -16.291 -4.794 3.661 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -16.375 -1.832 4.398 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -17.718 -2.945 4.225 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -16.627 -2.340 6.690 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -17.395 -3.881 6.365 1.00 0.00 H new ATOM 672 N GLN A 47 -12.271 -3.551 4.874 1.00 0.00 N ATOM 673 CA GLN A 47 -11.064 -2.745 4.803 1.00 0.00 C ATOM 674 C GLN A 47 -10.311 -3.056 3.512 1.00 0.00 C ATOM 675 O GLN A 47 -10.392 -4.176 3.004 1.00 0.00 O ATOM 676 CB GLN A 47 -10.188 -3.063 6.016 1.00 0.00 C ATOM 677 CG GLN A 47 -10.749 -2.436 7.298 1.00 0.00 C ATOM 678 CD GLN A 47 -9.772 -2.584 8.462 1.00 0.00 C ATOM 679 OE1 GLN A 47 -10.086 -3.216 9.467 1.00 0.00 O ATOM 680 NE2 GLN A 47 -8.581 -1.996 8.330 1.00 0.00 N ATOM 0 H GLN A 47 -12.077 -4.543 5.014 1.00 0.00 H new ATOM 0 HA GLN A 47 -11.322 -1.686 4.807 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.116 -4.144 6.140 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.177 -2.694 5.842 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.958 -1.380 7.128 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.696 -2.911 7.553 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.359 -1.480 7.479 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -7.893 -2.063 9.080 1.00 0.00 H new ATOM 689 N CYS A 48 -9.581 -2.061 2.989 1.00 0.00 N ATOM 690 CA CYS A 48 -8.852 -2.180 1.737 1.00 0.00 C ATOM 691 C CYS A 48 -7.346 -2.236 1.937 1.00 0.00 C ATOM 692 O CYS A 48 -6.800 -1.644 2.869 1.00 0.00 O ATOM 693 CB CYS A 48 -9.263 -1.099 0.740 1.00 0.00 C ATOM 694 SG CYS A 48 -9.351 -1.687 -0.966 1.00 0.00 S ATOM 0 H CYS A 48 -9.485 -1.148 3.433 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.132 -3.140 1.304 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -10.235 -0.700 1.029 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.551 -0.275 0.796 1.00 0.00 H new ATOM 699 N ARG A 49 -6.706 -2.981 1.031 1.00 0.00 N ATOM 700 CA ARG A 49 -5.279 -3.240 0.984 1.00 0.00 C ATOM 701 C ARG A 49 -4.758 -2.929 -0.424 1.00 0.00 C ATOM 702 O ARG A 49 -5.546 -2.796 -1.364 1.00 0.00 O ATOM 703 CB ARG A 49 -4.971 -4.710 1.316 1.00 0.00 C ATOM 704 CG ARG A 49 -5.839 -5.408 2.375 1.00 0.00 C ATOM 705 CD ARG A 49 -7.052 -6.143 1.798 1.00 0.00 C ATOM 706 NE ARG A 49 -6.633 -7.171 0.835 1.00 0.00 N ATOM 707 CZ ARG A 49 -7.436 -7.808 -0.031 1.00 0.00 C ATOM 708 NH1 ARG A 49 -8.759 -7.610 -0.007 1.00 0.00 N ATOM 709 NH2 ARG A 49 -6.905 -8.649 -0.928 1.00 0.00 N ATOM 0 H ARG A 49 -7.206 -3.442 0.271 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.790 -2.606 1.724 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.046 -5.284 0.392 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.933 -4.768 1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -5.223 -6.120 2.924 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -6.185 -4.665 3.094 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -7.620 -6.605 2.605 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -7.716 -5.430 1.309 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.645 -7.422 0.824 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.167 -6.970 0.674 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -9.360 -8.099 -0.670 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.897 -8.802 -0.950 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.509 -9.137 -1.590 1.00 0.00 H new ATOM 723 N CYS A 50 -3.426 -2.863 -0.566 1.00 0.00 N ATOM 724 CA CYS A 50 -2.739 -2.695 -1.840 1.00 0.00 C ATOM 725 C CYS A 50 -1.544 -3.645 -1.932 1.00 0.00 C ATOM 726 O CYS A 50 -0.784 -3.778 -0.977 1.00 0.00 O ATOM 727 CB CYS A 50 -2.301 -1.243 -2.016 1.00 0.00 C ATOM 728 SG CYS A 50 -1.350 -0.961 -3.529 1.00 0.00 S ATOM 0 H CYS A 50 -2.787 -2.927 0.227 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.428 -2.943 -2.647 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.183 -0.603 -2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.700 -0.945 -1.157 1.00 0.00 H new ATOM 733 N TYR A 51 -1.396 -4.299 -3.091 1.00 0.00 N ATOM 734 CA TYR A 51 -0.421 -5.352 -3.354 1.00 0.00 C ATOM 735 C TYR A 51 0.620 -4.881 -4.376 1.00 0.00 C ATOM 736 O TYR A 51 0.982 -5.625 -5.286 1.00 0.00 O ATOM 737 CB TYR A 51 -1.190 -6.590 -3.844 1.00 0.00 C ATOM 738 CG TYR A 51 -0.454 -7.907 -3.685 1.00 0.00 C ATOM 739 CD1 TYR A 51 -0.335 -8.485 -2.408 1.00 0.00 C ATOM 740 CD2 TYR A 51 0.101 -8.563 -4.802 1.00 0.00 C ATOM 741 CE1 TYR A 51 0.345 -9.704 -2.244 1.00 0.00 C ATOM 742 CE2 TYR A 51 0.804 -9.770 -4.633 1.00 0.00 C ATOM 743 CZ TYR A 51 0.935 -10.335 -3.353 1.00 0.00 C ATOM 744 OH TYR A 51 1.634 -11.495 -3.189 1.00 0.00 O ATOM 0 H TYR A 51 -1.980 -4.096 -3.902 1.00 0.00 H new ATOM 0 HA TYR A 51 0.130 -5.604 -2.448 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.134 -6.651 -3.302 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.436 -6.453 -4.897 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.768 -7.990 -1.551 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -0.013 -8.139 -5.789 1.00 0.00 H new ATOM 0 HE1 TYR A 51 0.414 -10.156 -1.266 1.00 0.00 H new ATOM 0 HE2 TYR A 51 1.243 -10.263 -5.488 1.00 0.00 H new ATOM 0 HH TYR A 51 1.974 -11.797 -4.057 1.00 0.00 H new ATOM 754 N ASP A 52 1.094 -3.635 -4.245 1.00 0.00 N ATOM 755 CA ASP A 52 2.007 -3.030 -5.213 1.00 0.00 C ATOM 756 C ASP A 52 3.340 -3.776 -5.299 1.00 0.00 C ATOM 757 O ASP A 52 3.724 -4.491 -4.375 1.00 0.00 O ATOM 758 CB ASP A 52 2.233 -1.544 -4.903 1.00 0.00 C ATOM 759 CG ASP A 52 3.053 -1.332 -3.634 1.00 0.00 C ATOM 760 OD1 ASP A 52 4.195 -0.890 -3.716 1.00 0.00 O ATOM 761 OD2 ASP A 52 2.435 -1.654 -2.464 1.00 0.00 O ATOM 0 H ASP A 52 0.854 -3.023 -3.466 1.00 0.00 H new ATOM 0 HA ASP A 52 1.531 -3.111 -6.190 1.00 0.00 H new ATOM 0 HB2 ASP A 52 2.742 -1.074 -5.744 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.269 -1.047 -4.796 1.00 0.00 H new ATOM 767 N ILE A 53 4.032 -3.595 -6.428 1.00 0.00 N ATOM 768 CA ILE A 53 5.350 -4.141 -6.704 1.00 0.00 C ATOM 769 C ILE A 53 6.182 -3.000 -7.285 1.00 0.00 C ATOM 770 O ILE A 53 6.001 -2.641 -8.448 1.00 0.00 O ATOM 771 CB ILE A 53 5.239 -5.321 -7.692 1.00 0.00 C ATOM 772 CG1 ILE A 53 4.414 -6.502 -7.141 1.00 0.00 C ATOM 773 CG2 ILE A 53 6.632 -5.795 -8.132 1.00 0.00 C ATOM 774 CD1 ILE A 53 5.076 -7.260 -5.985 1.00 0.00 C ATOM 0 H ILE A 53 3.668 -3.040 -7.202 1.00 0.00 H new ATOM 0 HA ILE A 53 5.822 -4.530 -5.802 1.00 0.00 H new ATOM 0 HB ILE A 53 4.697 -4.943 -8.559 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.447 -6.127 -6.805 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.220 -7.202 -7.953 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.530 -6.627 -8.828 1.00 0.00 H new ATOM 0 HG22 ILE A 53 7.158 -4.975 -8.621 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.198 -6.119 -7.259 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.425 -8.072 -5.662 1.00 0.00 H new ATOM 0 HD12 ILE A 53 6.030 -7.670 -6.317 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.245 -6.578 -5.152 1.00 0.00 H new ATOM 786 N THR A 54 7.085 -2.429 -6.480 1.00 0.00 N ATOM 787 CA THR A 54 8.019 -1.401 -6.932 1.00 0.00 C ATOM 788 C THR A 54 9.398 -1.658 -6.340 1.00 0.00 C ATOM 789 O THR A 54 9.517 -2.214 -5.255 1.00 0.00 O ATOM 790 CB THR A 54 7.540 0.004 -6.535 1.00 0.00 C ATOM 791 OG1 THR A 54 7.002 0.004 -5.229 1.00 0.00 O ATOM 792 CG2 THR A 54 6.479 0.539 -7.496 1.00 0.00 C ATOM 0 H THR A 54 7.186 -2.670 -5.494 1.00 0.00 H new ATOM 0 HA THR A 54 8.071 -1.448 -8.020 1.00 0.00 H new ATOM 0 HB THR A 54 8.416 0.651 -6.578 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.666 0.359 -4.602 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.169 1.534 -7.178 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.894 0.593 -8.503 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.617 -0.128 -7.494 1.00 0.00 H new ATOM 800 N ASP A 55 10.444 -1.220 -7.043 1.00 0.00 N ATOM 801 CA ASP A 55 11.806 -1.243 -6.532 1.00 0.00 C ATOM 802 C ASP A 55 11.947 -0.274 -5.359 1.00 0.00 C ATOM 803 O ASP A 55 12.582 -0.595 -4.357 1.00 0.00 O ATOM 804 CB ASP A 55 12.775 -0.889 -7.660 1.00 0.00 C ATOM 805 CG ASP A 55 12.769 -1.958 -8.750 1.00 0.00 C ATOM 806 OD1 ASP A 55 12.232 -1.716 -9.829 1.00 0.00 O ATOM 807 OD2 ASP A 55 13.367 -3.141 -8.428 1.00 0.00 O ATOM 0 H ASP A 55 10.365 -0.839 -7.986 1.00 0.00 H new ATOM 0 HA ASP A 55 12.044 -2.242 -6.168 1.00 0.00 H new ATOM 0 HB2 ASP A 55 12.500 0.074 -8.090 1.00 0.00 H new ATOM 0 HB3 ASP A 55 13.782 -0.782 -7.257 1.00 0.00 H new ATOM 813 N PHE A 56 11.326 0.902 -5.494 1.00 0.00 N ATOM 814 CA PHE A 56 11.210 1.900 -4.440 1.00 0.00 C ATOM 815 C PHE A 56 9.952 1.629 -3.620 1.00 0.00 C ATOM 816 O PHE A 56 9.254 0.642 -3.839 1.00 0.00 O ATOM 817 CB PHE A 56 11.162 3.305 -5.061 1.00 0.00 C ATOM 818 CG PHE A 56 10.029 3.525 -6.051 1.00 0.00 C ATOM 819 CD1 PHE A 56 10.202 3.190 -7.408 1.00 0.00 C ATOM 820 CD2 PHE A 56 8.800 4.059 -5.617 1.00 0.00 C ATOM 821 CE1 PHE A 56 9.146 3.365 -8.318 1.00 0.00 C ATOM 822 CE2 PHE A 56 7.747 4.239 -6.529 1.00 0.00 C ATOM 823 CZ PHE A 56 7.921 3.896 -7.881 1.00 0.00 C ATOM 0 H PHE A 56 10.880 1.188 -6.365 1.00 0.00 H new ATOM 0 HA PHE A 56 12.076 1.843 -3.781 1.00 0.00 H new ATOM 0 HB2 PHE A 56 11.073 4.039 -4.260 1.00 0.00 H new ATOM 0 HB3 PHE A 56 12.109 3.497 -5.565 1.00 0.00 H new ATOM 0 HD1 PHE A 56 11.148 2.798 -7.750 1.00 0.00 H new ATOM 0 HD2 PHE A 56 8.667 4.331 -4.580 1.00 0.00 H new ATOM 0 HE1 PHE A 56 9.276 3.091 -9.355 1.00 0.00 H new ATOM 0 HE2 PHE A 56 6.803 4.641 -6.191 1.00 0.00 H new ATOM 0 HZ PHE A 56 7.113 4.041 -8.583 1.00 0.00 H new ATOM 833 N CYS A 57 9.646 2.547 -2.702 1.00 0.00 N ATOM 834 CA CYS A 57 8.353 2.633 -2.046 1.00 0.00 C ATOM 835 C CYS A 57 8.136 4.054 -1.534 1.00 0.00 C ATOM 836 O CYS A 57 9.095 4.807 -1.366 1.00 0.00 O ATOM 837 CB CYS A 57 8.268 1.615 -0.909 1.00 0.00 C ATOM 838 SG CYS A 57 6.573 1.236 -0.404 1.00 0.00 S ATOM 0 H CYS A 57 10.305 3.261 -2.393 1.00 0.00 H new ATOM 0 HA CYS A 57 7.564 2.398 -2.761 1.00 0.00 H new ATOM 0 HB2 CYS A 57 8.761 0.694 -1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.818 1.996 -0.049 1.00 0.00 H new ATOM 843 N TYR A 58 6.875 4.420 -1.290 1.00 0.00 N ATOM 844 CA TYR A 58 6.504 5.718 -0.757 1.00 0.00 C ATOM 845 C TYR A 58 6.842 5.774 0.737 1.00 0.00 C ATOM 846 O TYR A 58 6.808 4.739 1.404 1.00 0.00 O ATOM 847 CB TYR A 58 5.010 5.934 -1.012 1.00 0.00 C ATOM 848 CG TYR A 58 4.662 5.990 -2.487 1.00 0.00 C ATOM 849 CD1 TYR A 58 4.777 7.203 -3.191 1.00 0.00 C ATOM 850 CD2 TYR A 58 4.272 4.821 -3.168 1.00 0.00 C ATOM 851 CE1 TYR A 58 4.573 7.232 -4.580 1.00 0.00 C ATOM 852 CE2 TYR A 58 4.088 4.847 -4.561 1.00 0.00 C ATOM 853 CZ TYR A 58 4.260 6.049 -5.270 1.00 0.00 C ATOM 854 OH TYR A 58 4.130 6.071 -6.627 1.00 0.00 O ATOM 0 H TYR A 58 6.077 3.808 -1.462 1.00 0.00 H new ATOM 0 HA TYR A 58 7.061 6.516 -1.248 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.447 5.128 -0.542 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.696 6.862 -0.535 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.022 8.112 -2.663 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.114 3.904 -2.620 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.657 8.165 -5.118 1.00 0.00 H new ATOM 0 HE2 TYR A 58 3.815 3.944 -5.087 1.00 0.00 H new ATOM 0 HH TYR A 58 3.913 5.171 -6.949 1.00 0.00 H new ATOM 864 N PRO A 59 7.188 6.956 1.276 1.00 0.00 N ATOM 865 CA PRO A 59 7.597 7.108 2.665 1.00 0.00 C ATOM 866 C PRO A 59 6.411 6.931 3.614 1.00 0.00 C ATOM 867 O PRO A 59 5.261 6.848 3.179 1.00 0.00 O ATOM 868 CB PRO A 59 8.197 8.515 2.758 1.00 0.00 C ATOM 869 CG PRO A 59 7.429 9.286 1.686 1.00 0.00 C ATOM 870 CD PRO A 59 7.234 8.238 0.590 1.00 0.00 C ATOM 0 HA PRO A 59 8.320 6.349 2.962 1.00 0.00 H new ATOM 0 HB2 PRO A 59 8.056 8.950 3.747 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.269 8.511 2.562 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.477 9.661 2.061 1.00 0.00 H new ATOM 0 HG3 PRO A 59 7.991 10.148 1.326 1.00 0.00 H new ATOM 0 HD2 PRO A 59 6.313 8.418 0.035 1.00 0.00 H new ATOM 0 HD3 PRO A 59 8.052 8.268 -0.130 1.00 0.00 H new ATOM 878 N SER A 60 6.709 6.872 4.918 1.00 0.00 N ATOM 879 CA SER A 60 5.739 6.648 5.972 1.00 0.00 C ATOM 880 C SER A 60 4.605 7.667 5.922 1.00 0.00 C ATOM 881 O SER A 60 4.846 8.871 5.840 1.00 0.00 O ATOM 882 CB SER A 60 6.407 6.638 7.350 1.00 0.00 C ATOM 883 OG SER A 60 7.747 7.092 7.295 1.00 0.00 O ATOM 0 H SER A 60 7.661 6.983 5.268 1.00 0.00 H new ATOM 0 HA SER A 60 5.303 5.664 5.803 1.00 0.00 H new ATOM 0 HB2 SER A 60 5.838 7.269 8.033 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.384 5.627 7.757 1.00 0.00 H new ATOM 0 HG SER A 60 8.136 7.072 8.194 1.00 0.00 H new ATOM 889 N CYS A 61 3.372 7.163 6.000 1.00 0.00 N ATOM 890 CA CYS A 61 2.182 7.999 6.090 1.00 0.00 C ATOM 891 C CYS A 61 1.977 8.469 7.532 1.00 0.00 C ATOM 892 O CYS A 61 2.716 8.085 8.439 1.00 0.00 O ATOM 893 CB CYS A 61 0.937 7.252 5.586 1.00 0.00 C ATOM 894 SG CYS A 61 -0.237 8.316 4.699 1.00 0.00 S ATOM 0 H CYS A 61 3.174 6.162 6.002 1.00 0.00 H new ATOM 0 HA CYS A 61 2.329 8.870 5.451 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.251 6.442 4.927 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.430 6.794 6.435 1.00 0.00 H new ATOM 899 N SER A 62 0.937 9.281 7.730 1.00 0.00 N ATOM 900 CA SER A 62 0.421 9.644 9.036 1.00 0.00 C ATOM 901 C SER A 62 -0.535 8.547 9.508 1.00 0.00 C ATOM 902 O SER A 62 -0.299 8.019 10.618 1.00 0.00 O ATOM 903 CB SER A 62 -0.301 10.990 8.929 1.00 0.00 C ATOM 904 OG SER A 62 -1.277 10.939 7.908 1.00 0.00 O ATOM 905 OXT SER A 62 -1.490 8.262 8.752 1.00 0.00 O ATOM 0 H SER A 62 0.422 9.711 6.962 1.00 0.00 H new ATOM 0 HA SER A 62 1.231 9.741 9.759 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.772 11.235 9.881 1.00 0.00 H new ATOM 0 HB3 SER A 62 0.418 11.781 8.716 1.00 0.00 H new ATOM 0 HG SER A 62 -1.667 10.041 7.873 1.00 0.00 H new TER 911 SER A 62