USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 461 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 HD1 : A 30 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.0641 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 6:sc= 0.361 USER MOD Single : A 37 SER OG : rot -146:sc= -0.226 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.226 X(o=-0.23,f=-0.0075) USER MOD Single : A 46 GLN : amide:sc= -4.33! C(o=-4.3!,f=-4.5!) USER MOD Single : A 47 HIS : no HD1:sc= -0.0426 X(o=-0.043,f=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= -0.202 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot -41:sc= 1.05 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.120 13.494 2.317 1.00 0.00 N ATOM 2 CA GLY A 1 -16.892 13.950 2.941 1.00 0.00 C ATOM 3 C GLY A 1 -15.677 13.180 2.462 1.00 0.00 C ATOM 4 O GLY A 1 -15.807 12.118 1.854 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.522 14.261 1.741 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.917 12.675 1.710 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.802 13.219 3.053 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.753 15.010 2.730 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.979 13.849 4.023 1.00 0.00 H new ATOM 8 N SER A 2 -14.492 13.718 2.735 1.00 0.00 N ATOM 9 CA SER A 2 -13.249 13.077 2.323 1.00 0.00 C ATOM 10 C SER A 2 -13.315 11.569 2.545 1.00 0.00 C ATOM 11 O SER A 2 -13.110 10.785 1.619 1.00 0.00 O ATOM 12 CB SER A 2 -12.067 13.666 3.095 1.00 0.00 C ATOM 13 OG SER A 2 -11.718 14.946 2.595 1.00 0.00 O ATOM 0 H SER A 2 -14.367 14.596 3.239 1.00 0.00 H new ATOM 0 HA SER A 2 -13.108 13.264 1.258 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.321 13.742 4.152 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.210 12.997 3.020 1.00 0.00 H new ATOM 0 HG SER A 2 -10.961 15.302 3.106 1.00 0.00 H new ATOM 19 N SER A 3 -13.603 11.172 3.780 1.00 0.00 N ATOM 20 CA SER A 3 -13.693 9.758 4.126 1.00 0.00 C ATOM 21 C SER A 3 -15.146 9.340 4.330 1.00 0.00 C ATOM 22 O SER A 3 -16.046 10.178 4.368 1.00 0.00 O ATOM 23 CB SER A 3 -12.885 9.469 5.393 1.00 0.00 C ATOM 24 OG SER A 3 -12.380 8.145 5.385 1.00 0.00 O ATOM 0 H SER A 3 -13.778 11.809 4.557 1.00 0.00 H new ATOM 0 HA SER A 3 -13.279 9.180 3.300 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.059 10.176 5.471 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.514 9.616 6.271 1.00 0.00 H new ATOM 0 HG SER A 3 -11.866 7.986 6.204 1.00 0.00 H new ATOM 30 N GLY A 4 -15.368 8.035 4.460 1.00 0.00 N ATOM 31 CA GLY A 4 -16.712 7.527 4.658 1.00 0.00 C ATOM 32 C GLY A 4 -16.799 6.026 4.469 1.00 0.00 C ATOM 33 O GLY A 4 -16.896 5.275 5.439 1.00 0.00 O ATOM 0 H GLY A 4 -14.640 7.321 4.432 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.050 7.784 5.662 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.389 8.018 3.959 1.00 0.00 H new ATOM 37 N SER A 5 -16.765 5.587 3.215 1.00 0.00 N ATOM 38 CA SER A 5 -16.846 4.165 2.900 1.00 0.00 C ATOM 39 C SER A 5 -15.472 3.610 2.538 1.00 0.00 C ATOM 40 O SER A 5 -14.504 4.358 2.404 1.00 0.00 O ATOM 41 CB SER A 5 -17.824 3.931 1.747 1.00 0.00 C ATOM 42 OG SER A 5 -19.143 3.738 2.228 1.00 0.00 O ATOM 0 H SER A 5 -16.682 6.195 2.400 1.00 0.00 H new ATOM 0 HA SER A 5 -17.208 3.642 3.785 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.802 4.784 1.069 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.512 3.059 1.173 1.00 0.00 H new ATOM 0 HG SER A 5 -19.749 3.592 1.472 1.00 0.00 H new ATOM 48 N SER A 6 -15.396 2.292 2.381 1.00 0.00 N ATOM 49 CA SER A 6 -14.140 1.634 2.038 1.00 0.00 C ATOM 50 C SER A 6 -13.765 1.906 0.584 1.00 0.00 C ATOM 51 O SER A 6 -14.536 1.622 -0.332 1.00 0.00 O ATOM 52 CB SER A 6 -14.248 0.127 2.276 1.00 0.00 C ATOM 53 OG SER A 6 -15.002 -0.498 1.252 1.00 0.00 O ATOM 0 H SER A 6 -16.189 1.659 2.486 1.00 0.00 H new ATOM 0 HA SER A 6 -13.358 2.040 2.679 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.250 -0.310 2.316 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.717 -0.059 3.242 1.00 0.00 H new ATOM 0 HG SER A 6 -15.214 0.158 0.555 1.00 0.00 H new ATOM 59 N GLY A 7 -12.572 2.458 0.381 1.00 0.00 N ATOM 60 CA GLY A 7 -12.114 2.759 -0.963 1.00 0.00 C ATOM 61 C GLY A 7 -10.716 2.236 -1.230 1.00 0.00 C ATOM 62 O GLY A 7 -9.989 1.884 -0.300 1.00 0.00 O ATOM 0 H GLY A 7 -11.915 2.702 1.123 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.805 2.324 -1.685 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.130 3.838 -1.116 1.00 0.00 H new ATOM 66 N CYS A 8 -10.339 2.182 -2.503 1.00 0.00 N ATOM 67 CA CYS A 8 -9.021 1.696 -2.890 1.00 0.00 C ATOM 68 C CYS A 8 -8.156 2.835 -3.424 1.00 0.00 C ATOM 69 O CYS A 8 -8.405 3.362 -4.507 1.00 0.00 O ATOM 70 CB CYS A 8 -9.150 0.600 -3.949 1.00 0.00 C ATOM 71 SG CYS A 8 -7.562 -0.139 -4.452 1.00 0.00 S ATOM 0 H CYS A 8 -10.928 2.469 -3.284 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.539 1.282 -2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.799 -0.187 -3.565 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.640 1.016 -4.829 1.00 0.00 H new ATOM 76 N GLY A 9 -7.138 3.208 -2.654 1.00 0.00 N ATOM 77 CA GLY A 9 -6.252 4.282 -3.065 1.00 0.00 C ATOM 78 C GLY A 9 -5.584 4.003 -4.397 1.00 0.00 C ATOM 79 O GLY A 9 -5.212 4.928 -5.118 1.00 0.00 O ATOM 0 H GLY A 9 -6.911 2.786 -1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.819 5.211 -3.133 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.488 4.431 -2.302 1.00 0.00 H new ATOM 83 N GLY A 10 -5.430 2.724 -4.724 1.00 0.00 N ATOM 84 CA GLY A 10 -4.800 2.350 -5.977 1.00 0.00 C ATOM 85 C GLY A 10 -5.668 2.664 -7.179 1.00 0.00 C ATOM 86 O GLY A 10 -5.388 3.599 -7.929 1.00 0.00 O ATOM 0 H GLY A 10 -5.730 1.940 -4.144 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.849 2.874 -6.073 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.576 1.283 -5.963 1.00 0.00 H new ATOM 90 N CYS A 11 -6.725 1.880 -7.365 1.00 0.00 N ATOM 91 CA CYS A 11 -7.637 2.077 -8.485 1.00 0.00 C ATOM 92 C CYS A 11 -8.767 3.030 -8.106 1.00 0.00 C ATOM 93 O CYS A 11 -9.087 3.957 -8.849 1.00 0.00 O ATOM 94 CB CYS A 11 -8.216 0.736 -8.940 1.00 0.00 C ATOM 95 SG CYS A 11 -9.044 -0.203 -7.617 1.00 0.00 S ATOM 0 H CYS A 11 -6.971 1.102 -6.754 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.074 2.519 -9.307 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.929 0.914 -9.745 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.413 0.127 -9.355 1.00 0.00 H new ATOM 100 N GLY A 12 -9.367 2.794 -6.944 1.00 0.00 N ATOM 101 CA GLY A 12 -10.455 3.639 -6.486 1.00 0.00 C ATOM 102 C GLY A 12 -11.647 2.838 -6.001 1.00 0.00 C ATOM 103 O GLY A 12 -12.385 3.282 -5.122 1.00 0.00 O ATOM 0 H GLY A 12 -9.120 2.033 -6.311 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.099 4.279 -5.679 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.768 4.295 -7.298 1.00 0.00 H new ATOM 107 N GLU A 13 -11.836 1.654 -6.576 1.00 0.00 N ATOM 108 CA GLU A 13 -12.950 0.792 -6.198 1.00 0.00 C ATOM 109 C GLU A 13 -12.904 0.466 -4.708 1.00 0.00 C ATOM 110 O GLU A 13 -11.849 0.543 -4.077 1.00 0.00 O ATOM 111 CB GLU A 13 -12.922 -0.502 -7.016 1.00 0.00 C ATOM 112 CG GLU A 13 -13.462 -0.342 -8.427 1.00 0.00 C ATOM 113 CD GLU A 13 -14.954 -0.598 -8.512 1.00 0.00 C ATOM 114 OE1 GLU A 13 -15.351 -1.779 -8.584 1.00 0.00 O ATOM 115 OE2 GLU A 13 -15.725 0.385 -8.508 1.00 0.00 O ATOM 0 H GLU A 13 -11.233 1.271 -7.304 1.00 0.00 H new ATOM 0 HA GLU A 13 -13.877 1.326 -6.407 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -11.896 -0.867 -7.068 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -13.505 -1.263 -6.497 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -13.249 0.667 -8.781 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -12.940 -1.030 -9.092 1.00 0.00 H new ATOM 122 N ASP A 14 -14.054 0.102 -4.153 1.00 0.00 N ATOM 123 CA ASP A 14 -14.147 -0.236 -2.737 1.00 0.00 C ATOM 124 C ASP A 14 -13.331 -1.486 -2.423 1.00 0.00 C ATOM 125 O ASP A 14 -13.229 -2.397 -3.245 1.00 0.00 O ATOM 126 CB ASP A 14 -15.607 -0.452 -2.337 1.00 0.00 C ATOM 127 CG ASP A 14 -16.500 0.698 -2.762 1.00 0.00 C ATOM 128 OD1 ASP A 14 -16.163 1.858 -2.445 1.00 0.00 O ATOM 129 OD2 ASP A 14 -17.535 0.437 -3.411 1.00 0.00 O ATOM 0 H ASP A 14 -14.935 0.033 -4.662 1.00 0.00 H new ATOM 0 HA ASP A 14 -13.740 0.596 -2.162 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -15.971 -1.376 -2.786 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -15.670 -0.577 -1.256 1.00 0.00 H new ATOM 134 N VAL A 15 -12.749 -1.523 -1.228 1.00 0.00 N ATOM 135 CA VAL A 15 -11.942 -2.660 -0.805 1.00 0.00 C ATOM 136 C VAL A 15 -12.588 -3.386 0.370 1.00 0.00 C ATOM 137 O VAL A 15 -12.567 -2.902 1.501 1.00 0.00 O ATOM 138 CB VAL A 15 -10.521 -2.222 -0.404 1.00 0.00 C ATOM 139 CG1 VAL A 15 -9.712 -3.414 0.086 1.00 0.00 C ATOM 140 CG2 VAL A 15 -9.825 -1.538 -1.571 1.00 0.00 C ATOM 0 H VAL A 15 -12.822 -0.777 -0.536 1.00 0.00 H new ATOM 0 HA VAL A 15 -11.879 -3.337 -1.657 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.598 -1.505 0.414 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.711 -3.085 0.365 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.203 -3.855 0.953 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -9.641 -4.157 -0.708 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -8.822 -1.235 -1.270 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.758 -2.230 -2.411 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.395 -0.658 -1.870 1.00 0.00 H new ATOM 150 N VAL A 16 -13.163 -4.553 0.093 1.00 0.00 N ATOM 151 CA VAL A 16 -13.815 -5.348 1.127 1.00 0.00 C ATOM 152 C VAL A 16 -13.817 -6.828 0.762 1.00 0.00 C ATOM 153 O VAL A 16 -14.359 -7.223 -0.269 1.00 0.00 O ATOM 154 CB VAL A 16 -15.266 -4.886 1.359 1.00 0.00 C ATOM 155 CG1 VAL A 16 -15.997 -4.735 0.034 1.00 0.00 C ATOM 156 CG2 VAL A 16 -15.995 -5.859 2.273 1.00 0.00 C ATOM 0 H VAL A 16 -13.190 -4.968 -0.838 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.245 -5.203 2.044 1.00 0.00 H new ATOM 0 HB VAL A 16 -15.245 -3.912 1.847 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -17.020 -4.408 0.218 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -15.485 -3.996 -0.582 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -16.010 -5.693 -0.485 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -17.019 -5.517 2.426 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -16.007 -6.848 1.815 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -15.482 -5.910 3.233 1.00 0.00 H new ATOM 166 N GLY A 17 -13.207 -7.644 1.617 1.00 0.00 N ATOM 167 CA GLY A 17 -13.150 -9.072 1.367 1.00 0.00 C ATOM 168 C GLY A 17 -12.917 -9.873 2.633 1.00 0.00 C ATOM 169 O GLY A 17 -12.207 -10.878 2.617 1.00 0.00 O ATOM 0 H GLY A 17 -12.752 -7.341 2.478 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.082 -9.394 0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.351 -9.282 0.656 1.00 0.00 H new ATOM 173 N ASP A 18 -13.516 -9.427 3.732 1.00 0.00 N ATOM 174 CA ASP A 18 -13.369 -10.109 5.012 1.00 0.00 C ATOM 175 C ASP A 18 -11.900 -10.210 5.409 1.00 0.00 C ATOM 176 O ASP A 18 -11.454 -11.235 5.923 1.00 0.00 O ATOM 177 CB ASP A 18 -13.990 -11.506 4.945 1.00 0.00 C ATOM 178 CG ASP A 18 -15.410 -11.483 4.416 1.00 0.00 C ATOM 179 OD1 ASP A 18 -16.189 -10.604 4.842 1.00 0.00 O ATOM 180 OD2 ASP A 18 -15.743 -12.343 3.574 1.00 0.00 O ATOM 0 H ASP A 18 -14.108 -8.597 3.762 1.00 0.00 H new ATOM 0 HA ASP A 18 -13.891 -9.524 5.769 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.378 -12.142 4.306 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -13.983 -11.952 5.940 1.00 0.00 H new ATOM 185 N GLY A 19 -11.151 -9.139 5.165 1.00 0.00 N ATOM 186 CA GLY A 19 -9.739 -9.129 5.502 1.00 0.00 C ATOM 187 C GLY A 19 -8.861 -8.799 4.311 1.00 0.00 C ATOM 188 O GLY A 19 -7.897 -8.045 4.433 1.00 0.00 O ATOM 0 H GLY A 19 -11.496 -8.278 4.740 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.563 -8.400 6.293 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.456 -10.104 5.899 1.00 0.00 H new ATOM 192 N ALA A 20 -9.195 -9.367 3.157 1.00 0.00 N ATOM 193 CA ALA A 20 -8.430 -9.129 1.939 1.00 0.00 C ATOM 194 C ALA A 20 -7.877 -7.708 1.907 1.00 0.00 C ATOM 195 O ALA A 20 -6.700 -7.495 1.619 1.00 0.00 O ATOM 196 CB ALA A 20 -9.294 -9.389 0.714 1.00 0.00 C ATOM 0 H ALA A 20 -9.990 -9.995 3.040 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.587 -9.819 1.928 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.710 -9.207 -0.188 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.636 -10.424 0.723 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.156 -8.722 0.729 1.00 0.00 H new ATOM 202 N GLY A 21 -8.736 -6.737 2.204 1.00 0.00 N ATOM 203 CA GLY A 21 -8.314 -5.348 2.203 1.00 0.00 C ATOM 204 C GLY A 21 -6.956 -5.154 2.846 1.00 0.00 C ATOM 205 O GLY A 21 -6.738 -5.557 3.988 1.00 0.00 O ATOM 0 H GLY A 21 -9.716 -6.887 2.445 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.282 -4.982 1.177 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.053 -4.747 2.733 1.00 0.00 H new ATOM 209 N VAL A 22 -6.037 -4.535 2.110 1.00 0.00 N ATOM 210 CA VAL A 22 -4.692 -4.288 2.616 1.00 0.00 C ATOM 211 C VAL A 22 -4.518 -2.831 3.027 1.00 0.00 C ATOM 212 O VAL A 22 -4.603 -1.926 2.197 1.00 0.00 O ATOM 213 CB VAL A 22 -3.624 -4.645 1.565 1.00 0.00 C ATOM 214 CG1 VAL A 22 -2.230 -4.353 2.100 1.00 0.00 C ATOM 215 CG2 VAL A 22 -3.751 -6.103 1.150 1.00 0.00 C ATOM 0 H VAL A 22 -6.200 -4.196 1.162 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.560 -4.926 3.490 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.786 -4.025 0.683 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.489 -4.611 1.344 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.148 -3.293 2.342 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.054 -4.945 2.998 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.989 -6.338 0.407 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.617 -6.743 2.022 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.739 -6.275 0.723 1.00 0.00 H new ATOM 225 N VAL A 23 -4.274 -2.610 4.315 1.00 0.00 N ATOM 226 CA VAL A 23 -4.086 -1.262 4.837 1.00 0.00 C ATOM 227 C VAL A 23 -2.606 -0.909 4.928 1.00 0.00 C ATOM 228 O VAL A 23 -1.853 -1.534 5.675 1.00 0.00 O ATOM 229 CB VAL A 23 -4.726 -1.105 6.229 1.00 0.00 C ATOM 230 CG1 VAL A 23 -4.484 0.294 6.775 1.00 0.00 C ATOM 231 CG2 VAL A 23 -6.215 -1.412 6.168 1.00 0.00 C ATOM 0 H VAL A 23 -4.202 -3.347 5.016 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.577 -0.582 4.141 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.258 -1.819 6.907 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.944 0.385 7.759 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.412 0.472 6.858 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.923 1.029 6.100 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.651 -1.296 7.160 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.700 -0.724 5.476 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.362 -2.436 5.824 1.00 0.00 H new ATOM 241 N ALA A 24 -2.195 0.097 4.163 1.00 0.00 N ATOM 242 CA ALA A 24 -0.805 0.535 4.159 1.00 0.00 C ATOM 243 C ALA A 24 -0.707 2.049 4.005 1.00 0.00 C ATOM 244 O ALA A 24 -1.460 2.656 3.242 1.00 0.00 O ATOM 245 CB ALA A 24 -0.035 -0.161 3.047 1.00 0.00 C ATOM 0 H ALA A 24 -2.805 0.624 3.538 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.362 0.264 5.117 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.002 0.176 3.056 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.067 -1.239 3.202 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.487 0.081 2.085 1.00 0.00 H new ATOM 251 N LEU A 25 0.224 2.654 4.735 1.00 0.00 N ATOM 252 CA LEU A 25 0.420 4.099 4.680 1.00 0.00 C ATOM 253 C LEU A 25 -0.887 4.836 4.948 1.00 0.00 C ATOM 254 O LEU A 25 -1.220 5.801 4.260 1.00 0.00 O ATOM 255 CB LEU A 25 0.978 4.506 3.315 1.00 0.00 C ATOM 256 CG LEU A 25 2.243 3.777 2.862 1.00 0.00 C ATOM 257 CD1 LEU A 25 2.399 3.866 1.351 1.00 0.00 C ATOM 258 CD2 LEU A 25 3.468 4.349 3.561 1.00 0.00 C ATOM 0 H LEU A 25 0.855 2.167 5.372 1.00 0.00 H new ATOM 0 HA LEU A 25 1.136 4.374 5.455 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.203 4.346 2.566 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.187 5.576 3.335 1.00 0.00 H new ATOM 0 HG LEU A 25 2.151 2.726 3.136 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.305 3.341 1.047 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.535 3.408 0.868 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.469 4.912 1.053 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.359 3.818 3.226 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.564 5.407 3.319 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.359 4.232 4.639 1.00 0.00 H new ATOM 270 N ASP A 26 -1.624 4.377 5.954 1.00 0.00 N ATOM 271 CA ASP A 26 -2.894 4.995 6.317 1.00 0.00 C ATOM 272 C ASP A 26 -3.849 5.012 5.127 1.00 0.00 C ATOM 273 O ASP A 26 -4.664 5.923 4.986 1.00 0.00 O ATOM 274 CB ASP A 26 -2.666 6.421 6.823 1.00 0.00 C ATOM 275 CG ASP A 26 -2.451 6.475 8.323 1.00 0.00 C ATOM 276 OD1 ASP A 26 -3.439 6.315 9.070 1.00 0.00 O ATOM 277 OD2 ASP A 26 -1.295 6.676 8.749 1.00 0.00 O ATOM 0 H ASP A 26 -1.363 3.579 6.533 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.344 4.402 7.114 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.799 6.848 6.319 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.524 7.039 6.559 1.00 0.00 H new ATOM 282 N ARG A 27 -3.741 3.998 4.275 1.00 0.00 N ATOM 283 CA ARG A 27 -4.594 3.897 3.096 1.00 0.00 C ATOM 284 C ARG A 27 -5.042 2.456 2.871 1.00 0.00 C ATOM 285 O ARG A 27 -4.638 1.548 3.599 1.00 0.00 O ATOM 286 CB ARG A 27 -3.854 4.411 1.860 1.00 0.00 C ATOM 287 CG ARG A 27 -3.967 5.914 1.664 1.00 0.00 C ATOM 288 CD ARG A 27 -5.169 6.276 0.805 1.00 0.00 C ATOM 289 NE ARG A 27 -5.154 7.680 0.406 1.00 0.00 N ATOM 290 CZ ARG A 27 -6.086 8.237 -0.359 1.00 0.00 C ATOM 291 NH1 ARG A 27 -7.103 7.512 -0.804 1.00 0.00 N ATOM 292 NH2 ARG A 27 -6.003 9.522 -0.680 1.00 0.00 N ATOM 0 H ARG A 27 -3.072 3.235 4.379 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.478 4.512 3.264 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.801 4.142 1.939 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.246 3.907 0.976 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.052 6.403 2.634 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.057 6.290 1.196 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.181 5.647 -0.085 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.085 6.066 1.357 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.385 8.266 0.733 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.171 6.524 -0.559 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.817 7.942 -1.391 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.223 10.083 -0.339 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.720 9.948 -1.268 1.00 0.00 H new ATOM 306 N VAL A 28 -5.879 2.253 1.859 1.00 0.00 N ATOM 307 CA VAL A 28 -6.382 0.922 1.537 1.00 0.00 C ATOM 308 C VAL A 28 -6.116 0.573 0.078 1.00 0.00 C ATOM 309 O VAL A 28 -6.430 1.349 -0.825 1.00 0.00 O ATOM 310 CB VAL A 28 -7.893 0.811 1.814 1.00 0.00 C ATOM 311 CG1 VAL A 28 -8.414 -0.554 1.391 1.00 0.00 C ATOM 312 CG2 VAL A 28 -8.186 1.071 3.284 1.00 0.00 C ATOM 0 H VAL A 28 -6.224 2.993 1.248 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.851 0.219 2.178 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.410 1.569 1.225 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.483 -0.614 1.594 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.239 -0.696 0.325 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.894 -1.331 1.951 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.258 0.988 3.461 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -7.660 0.338 3.895 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.850 2.073 3.550 1.00 0.00 H new ATOM 322 N PHE A 29 -5.536 -0.602 -0.147 1.00 0.00 N ATOM 323 CA PHE A 29 -5.227 -1.055 -1.499 1.00 0.00 C ATOM 324 C PHE A 29 -5.542 -2.540 -1.659 1.00 0.00 C ATOM 325 O PHE A 29 -5.293 -3.340 -0.757 1.00 0.00 O ATOM 326 CB PHE A 29 -3.754 -0.797 -1.822 1.00 0.00 C ATOM 327 CG PHE A 29 -3.317 0.612 -1.541 1.00 0.00 C ATOM 328 CD1 PHE A 29 -2.886 0.979 -0.276 1.00 0.00 C ATOM 329 CD2 PHE A 29 -3.337 1.570 -2.542 1.00 0.00 C ATOM 330 CE1 PHE A 29 -2.484 2.275 -0.015 1.00 0.00 C ATOM 331 CE2 PHE A 29 -2.936 2.868 -2.287 1.00 0.00 C ATOM 332 CZ PHE A 29 -2.508 3.221 -1.022 1.00 0.00 C ATOM 0 H PHE A 29 -5.271 -1.257 0.589 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.848 -0.492 -2.196 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.137 -1.483 -1.241 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.576 -1.021 -2.874 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.864 0.244 0.515 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.670 1.299 -3.533 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.151 2.548 0.975 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.957 3.605 -3.076 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.193 4.234 -0.820 1.00 0.00 H new ATOM 342 N HIS A 30 -6.093 -2.900 -2.814 1.00 0.00 N ATOM 343 CA HIS A 30 -6.442 -4.288 -3.094 1.00 0.00 C ATOM 344 C HIS A 30 -5.197 -5.170 -3.109 1.00 0.00 C ATOM 345 O HIS A 30 -4.126 -4.743 -3.541 1.00 0.00 O ATOM 346 CB HIS A 30 -7.170 -4.393 -4.435 1.00 0.00 C ATOM 347 CG HIS A 30 -8.611 -3.988 -4.367 1.00 0.00 C ATOM 348 ND1 HIS A 30 -9.119 -2.896 -5.038 1.00 0.00 N ATOM 349 CD2 HIS A 30 -9.654 -4.538 -3.703 1.00 0.00 C ATOM 350 CE1 HIS A 30 -10.411 -2.791 -4.789 1.00 0.00 C ATOM 351 NE2 HIS A 30 -10.762 -3.776 -3.981 1.00 0.00 N ATOM 0 H HIS A 30 -6.307 -2.250 -3.570 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.103 -4.636 -2.301 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.659 -3.767 -5.167 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.106 -5.420 -4.794 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.621 -5.414 -3.072 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -11.070 -2.029 -5.179 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -11.702 -3.943 -3.622 1.00 0.00 H new ATOM 359 N VAL A 31 -5.344 -6.402 -2.632 1.00 0.00 N ATOM 360 CA VAL A 31 -4.232 -7.344 -2.590 1.00 0.00 C ATOM 361 C VAL A 31 -3.435 -7.311 -3.889 1.00 0.00 C ATOM 362 O VAL A 31 -2.225 -7.533 -3.893 1.00 0.00 O ATOM 363 CB VAL A 31 -4.723 -8.782 -2.338 1.00 0.00 C ATOM 364 CG1 VAL A 31 -5.342 -8.900 -0.954 1.00 0.00 C ATOM 365 CG2 VAL A 31 -5.716 -9.201 -3.412 1.00 0.00 C ATOM 0 H VAL A 31 -6.223 -6.771 -2.269 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.589 -7.038 -1.765 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.866 -9.454 -2.385 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.683 -9.923 -0.794 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.598 -8.643 -0.200 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.189 -8.219 -0.875 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -6.053 -10.219 -3.219 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.572 -8.527 -3.399 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.235 -9.157 -4.389 1.00 0.00 H new ATOM 375 N GLY A 32 -4.123 -7.031 -4.992 1.00 0.00 N ATOM 376 CA GLY A 32 -3.463 -6.974 -6.283 1.00 0.00 C ATOM 377 C GLY A 32 -2.953 -5.585 -6.612 1.00 0.00 C ATOM 378 O GLY A 32 -1.822 -5.423 -7.072 1.00 0.00 O ATOM 0 H GLY A 32 -5.125 -6.843 -5.014 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.629 -7.676 -6.293 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.159 -7.295 -7.058 1.00 0.00 H new ATOM 382 N CYS A 33 -3.788 -4.578 -6.379 1.00 0.00 N ATOM 383 CA CYS A 33 -3.418 -3.196 -6.655 1.00 0.00 C ATOM 384 C CYS A 33 -2.139 -2.817 -5.914 1.00 0.00 C ATOM 385 O CYS A 33 -1.213 -2.254 -6.499 1.00 0.00 O ATOM 386 CB CYS A 33 -4.552 -2.251 -6.252 1.00 0.00 C ATOM 387 SG CYS A 33 -6.038 -2.386 -7.298 1.00 0.00 S ATOM 0 H CYS A 33 -4.727 -4.694 -5.999 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.239 -3.102 -7.726 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.829 -2.453 -5.217 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.186 -1.225 -6.289 1.00 0.00 H new ATOM 392 N PHE A 34 -2.095 -3.130 -4.623 1.00 0.00 N ATOM 393 CA PHE A 34 -0.930 -2.822 -3.801 1.00 0.00 C ATOM 394 C PHE A 34 0.322 -3.494 -4.358 1.00 0.00 C ATOM 395 O PHE A 34 0.531 -4.693 -4.173 1.00 0.00 O ATOM 396 CB PHE A 34 -1.165 -3.272 -2.358 1.00 0.00 C ATOM 397 CG PHE A 34 -0.212 -2.655 -1.374 1.00 0.00 C ATOM 398 CD1 PHE A 34 -0.123 -1.279 -1.246 1.00 0.00 C ATOM 399 CD2 PHE A 34 0.596 -3.452 -0.579 1.00 0.00 C ATOM 400 CE1 PHE A 34 0.753 -0.707 -0.342 1.00 0.00 C ATOM 401 CE2 PHE A 34 1.473 -2.886 0.327 1.00 0.00 C ATOM 402 CZ PHE A 34 1.553 -1.513 0.445 1.00 0.00 C ATOM 0 H PHE A 34 -2.852 -3.597 -4.124 1.00 0.00 H new ATOM 0 HA PHE A 34 -0.779 -1.743 -3.818 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -2.186 -3.021 -2.069 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.077 -4.357 -2.305 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -0.745 -0.645 -1.860 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.540 -4.527 -0.668 1.00 0.00 H new ATOM 0 HE1 PHE A 34 0.812 0.368 -0.251 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.096 -3.518 0.943 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.240 -1.070 1.151 1.00 0.00 H new ATOM 412 N VAL A 35 1.151 -2.711 -5.041 1.00 0.00 N ATOM 413 CA VAL A 35 2.383 -3.229 -5.625 1.00 0.00 C ATOM 414 C VAL A 35 3.506 -2.202 -5.538 1.00 0.00 C ATOM 415 O VAL A 35 3.303 -1.081 -5.072 1.00 0.00 O ATOM 416 CB VAL A 35 2.181 -3.628 -7.100 1.00 0.00 C ATOM 417 CG1 VAL A 35 1.125 -4.716 -7.218 1.00 0.00 C ATOM 418 CG2 VAL A 35 1.801 -2.413 -7.932 1.00 0.00 C ATOM 0 H VAL A 35 0.992 -1.717 -5.204 1.00 0.00 H new ATOM 0 HA VAL A 35 2.658 -4.114 -5.051 1.00 0.00 H new ATOM 0 HB VAL A 35 3.121 -4.024 -7.484 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.996 -4.985 -8.266 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.442 -5.593 -6.654 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.179 -4.350 -6.818 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.662 -2.712 -8.971 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.873 -1.986 -7.550 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.595 -1.668 -7.872 1.00 0.00 H new ATOM 428 N CYS A 36 4.694 -2.593 -5.989 1.00 0.00 N ATOM 429 CA CYS A 36 5.851 -1.707 -5.962 1.00 0.00 C ATOM 430 C CYS A 36 5.644 -0.512 -6.888 1.00 0.00 C ATOM 431 O CYS A 36 4.710 -0.490 -7.690 1.00 0.00 O ATOM 432 CB CYS A 36 7.113 -2.470 -6.371 1.00 0.00 C ATOM 433 SG CYS A 36 8.666 -1.601 -5.982 1.00 0.00 S ATOM 0 H CYS A 36 4.880 -3.518 -6.377 1.00 0.00 H new ATOM 0 HA CYS A 36 5.971 -1.338 -4.943 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.117 -3.439 -5.872 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.076 -2.664 -7.443 1.00 0.00 H new ATOM 438 N SER A 37 6.522 0.479 -6.772 1.00 0.00 N ATOM 439 CA SER A 37 6.433 1.679 -7.596 1.00 0.00 C ATOM 440 C SER A 37 7.405 1.604 -8.770 1.00 0.00 C ATOM 441 O SER A 37 7.208 2.256 -9.796 1.00 0.00 O ATOM 442 CB SER A 37 6.726 2.923 -6.755 1.00 0.00 C ATOM 443 OG SER A 37 6.878 4.069 -7.575 1.00 0.00 O ATOM 0 H SER A 37 7.303 0.475 -6.116 1.00 0.00 H new ATOM 0 HA SER A 37 5.419 1.746 -7.990 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.915 3.085 -6.045 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.634 2.766 -6.172 1.00 0.00 H new ATOM 0 HG SER A 37 7.544 4.669 -7.179 1.00 0.00 H new ATOM 449 N THR A 38 8.454 0.804 -8.612 1.00 0.00 N ATOM 450 CA THR A 38 9.458 0.644 -9.657 1.00 0.00 C ATOM 451 C THR A 38 9.195 -0.609 -10.483 1.00 0.00 C ATOM 452 O THR A 38 8.922 -0.529 -11.681 1.00 0.00 O ATOM 453 CB THR A 38 10.878 0.566 -9.065 1.00 0.00 C ATOM 454 OG1 THR A 38 11.198 1.793 -8.398 1.00 0.00 O ATOM 455 CG2 THR A 38 11.904 0.292 -10.154 1.00 0.00 C ATOM 0 H THR A 38 8.631 0.256 -7.770 1.00 0.00 H new ATOM 0 HA THR A 38 9.388 1.522 -10.300 1.00 0.00 H new ATOM 0 HB THR A 38 10.905 -0.255 -8.348 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.101 1.735 -8.023 1.00 0.00 H new ATOM 0 HG21 THR A 38 12.899 0.241 -9.712 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.674 -0.656 -10.640 1.00 0.00 H new ATOM 0 HG23 THR A 38 11.875 1.094 -10.891 1.00 0.00 H new ATOM 463 N CYS A 39 9.279 -1.767 -9.837 1.00 0.00 N ATOM 464 CA CYS A 39 9.050 -3.039 -10.512 1.00 0.00 C ATOM 465 C CYS A 39 7.560 -3.365 -10.569 1.00 0.00 C ATOM 466 O CYS A 39 7.135 -4.245 -11.316 1.00 0.00 O ATOM 467 CB CYS A 39 9.802 -4.163 -9.797 1.00 0.00 C ATOM 468 SG CYS A 39 8.945 -4.812 -8.326 1.00 0.00 S ATOM 0 H CYS A 39 9.504 -1.851 -8.846 1.00 0.00 H new ATOM 0 HA CYS A 39 9.424 -2.952 -11.532 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.966 -4.980 -10.499 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.785 -3.797 -9.500 1.00 0.00 H new ATOM 473 N ARG A 40 6.773 -2.647 -9.773 1.00 0.00 N ATOM 474 CA ARG A 40 5.331 -2.860 -9.732 1.00 0.00 C ATOM 475 C ARG A 40 5.006 -4.317 -9.413 1.00 0.00 C ATOM 476 O ARG A 40 4.181 -4.939 -10.081 1.00 0.00 O ATOM 477 CB ARG A 40 4.697 -2.465 -11.066 1.00 0.00 C ATOM 478 CG ARG A 40 5.070 -1.066 -11.527 1.00 0.00 C ATOM 479 CD ARG A 40 4.340 -0.001 -10.723 1.00 0.00 C ATOM 480 NE ARG A 40 4.143 1.226 -11.490 1.00 0.00 N ATOM 481 CZ ARG A 40 3.056 1.475 -12.211 1.00 0.00 C ATOM 482 NH1 ARG A 40 2.073 0.586 -12.263 1.00 0.00 N ATOM 483 NH2 ARG A 40 2.950 2.614 -12.882 1.00 0.00 N ATOM 0 H ARG A 40 7.109 -1.914 -9.149 1.00 0.00 H new ATOM 0 HA ARG A 40 4.919 -2.232 -8.942 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.999 -3.182 -11.829 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.613 -2.532 -10.977 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.146 -0.924 -11.428 1.00 0.00 H new ATOM 0 HG3 ARG A 40 4.829 -0.954 -12.584 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.372 -0.388 -10.404 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.907 0.223 -9.820 1.00 0.00 H new ATOM 0 HE ARG A 40 4.881 1.930 -11.471 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.151 -0.291 -11.748 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.239 0.780 -12.818 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.704 3.300 -12.845 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.115 2.804 -13.435 1.00 0.00 H new ATOM 497 N ALA A 41 5.660 -4.853 -8.388 1.00 0.00 N ATOM 498 CA ALA A 41 5.439 -6.235 -7.980 1.00 0.00 C ATOM 499 C ALA A 41 4.487 -6.311 -6.791 1.00 0.00 C ATOM 500 O ALA A 41 4.402 -5.378 -5.993 1.00 0.00 O ATOM 501 CB ALA A 41 6.764 -6.904 -7.642 1.00 0.00 C ATOM 0 H ALA A 41 6.347 -4.351 -7.825 1.00 0.00 H new ATOM 0 HA ALA A 41 4.979 -6.765 -8.814 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.584 -7.935 -7.339 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.412 -6.891 -8.518 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.246 -6.365 -6.826 1.00 0.00 H new ATOM 507 N GLN A 42 3.774 -7.427 -6.681 1.00 0.00 N ATOM 508 CA GLN A 42 2.826 -7.623 -5.590 1.00 0.00 C ATOM 509 C GLN A 42 3.529 -7.545 -4.239 1.00 0.00 C ATOM 510 O GLN A 42 4.520 -8.237 -4.001 1.00 0.00 O ATOM 511 CB GLN A 42 2.121 -8.972 -5.734 1.00 0.00 C ATOM 512 CG GLN A 42 0.929 -8.938 -6.676 1.00 0.00 C ATOM 513 CD GLN A 42 -0.091 -10.016 -6.366 1.00 0.00 C ATOM 514 OE1 GLN A 42 0.070 -11.171 -6.761 1.00 0.00 O ATOM 515 NE2 GLN A 42 -1.149 -9.644 -5.655 1.00 0.00 N ATOM 0 H GLN A 42 3.834 -8.209 -7.333 1.00 0.00 H new ATOM 0 HA GLN A 42 2.083 -6.827 -5.640 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.837 -9.710 -6.094 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.787 -9.305 -4.751 1.00 0.00 H new ATOM 0 HG2 GLN A 42 0.450 -7.961 -6.614 1.00 0.00 H new ATOM 0 HG3 GLN A 42 1.278 -9.057 -7.702 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -1.242 -8.676 -5.348 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -1.868 -10.326 -5.416 1.00 0.00 H new ATOM 524 N LEU A 43 3.011 -6.698 -3.356 1.00 0.00 N ATOM 525 CA LEU A 43 3.589 -6.529 -2.027 1.00 0.00 C ATOM 526 C LEU A 43 2.652 -7.071 -0.953 1.00 0.00 C ATOM 527 O LEU A 43 2.798 -6.757 0.229 1.00 0.00 O ATOM 528 CB LEU A 43 3.887 -5.052 -1.763 1.00 0.00 C ATOM 529 CG LEU A 43 4.876 -4.385 -2.719 1.00 0.00 C ATOM 530 CD1 LEU A 43 4.926 -2.885 -2.475 1.00 0.00 C ATOM 531 CD2 LEU A 43 6.261 -4.999 -2.567 1.00 0.00 C ATOM 0 H LEU A 43 2.192 -6.118 -3.536 1.00 0.00 H new ATOM 0 HA LEU A 43 4.521 -7.093 -1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.948 -4.500 -1.801 1.00 0.00 H new ATOM 0 HB3 LEU A 43 4.273 -4.956 -0.748 1.00 0.00 H new ATOM 0 HG LEU A 43 4.535 -4.554 -3.740 1.00 0.00 H new ATOM 0 HD11 LEU A 43 5.635 -2.428 -3.165 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.936 -2.457 -2.635 1.00 0.00 H new ATOM 0 HD13 LEU A 43 5.242 -2.694 -1.450 1.00 0.00 H new ATOM 0 HD21 LEU A 43 6.952 -4.512 -3.255 1.00 0.00 H new ATOM 0 HD22 LEU A 43 6.610 -4.861 -1.544 1.00 0.00 H new ATOM 0 HD23 LEU A 43 6.214 -6.064 -2.793 1.00 0.00 H new ATOM 543 N ARG A 44 1.690 -7.888 -1.371 1.00 0.00 N ATOM 544 CA ARG A 44 0.730 -8.475 -0.444 1.00 0.00 C ATOM 545 C ARG A 44 1.362 -9.620 0.342 1.00 0.00 C ATOM 546 O ARG A 44 1.943 -10.537 -0.237 1.00 0.00 O ATOM 547 CB ARG A 44 -0.499 -8.980 -1.202 1.00 0.00 C ATOM 548 CG ARG A 44 -1.719 -9.181 -0.318 1.00 0.00 C ATOM 549 CD ARG A 44 -1.757 -10.584 0.268 1.00 0.00 C ATOM 550 NE ARG A 44 -2.660 -10.676 1.412 1.00 0.00 N ATOM 551 CZ ARG A 44 -3.916 -11.099 1.325 1.00 0.00 C ATOM 552 NH1 ARG A 44 -4.415 -11.469 0.153 1.00 0.00 N ATOM 553 NH2 ARG A 44 -4.676 -11.155 2.411 1.00 0.00 N ATOM 0 H ARG A 44 1.555 -8.158 -2.345 1.00 0.00 H new ATOM 0 HA ARG A 44 0.423 -7.701 0.259 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.746 -8.270 -1.991 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.253 -9.924 -1.688 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.710 -8.448 0.489 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.624 -9.003 -0.899 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.073 -11.289 -0.501 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.753 -10.876 0.575 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.307 -10.400 2.328 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -3.834 -11.429 -0.684 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.380 -11.793 0.089 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.296 -10.873 3.315 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -5.640 -11.480 2.342 1.00 0.00 H new ATOM 567 N GLY A 45 1.244 -9.559 1.665 1.00 0.00 N ATOM 568 CA GLY A 45 1.809 -10.596 2.509 1.00 0.00 C ATOM 569 C GLY A 45 3.313 -10.713 2.355 1.00 0.00 C ATOM 570 O GLY A 45 3.835 -11.801 2.119 1.00 0.00 O ATOM 0 H GLY A 45 0.767 -8.810 2.167 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.569 -10.383 3.551 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.346 -11.552 2.264 1.00 0.00 H new ATOM 574 N GLN A 46 4.009 -9.588 2.488 1.00 0.00 N ATOM 575 CA GLN A 46 5.461 -9.570 2.359 1.00 0.00 C ATOM 576 C GLN A 46 6.036 -8.252 2.868 1.00 0.00 C ATOM 577 O GLN A 46 5.301 -7.294 3.109 1.00 0.00 O ATOM 578 CB GLN A 46 5.868 -9.789 0.901 1.00 0.00 C ATOM 579 CG GLN A 46 5.466 -8.649 -0.020 1.00 0.00 C ATOM 580 CD GLN A 46 5.949 -8.850 -1.443 1.00 0.00 C ATOM 581 OE1 GLN A 46 6.832 -8.135 -1.918 1.00 0.00 O ATOM 582 NE2 GLN A 46 5.372 -9.828 -2.132 1.00 0.00 N ATOM 0 H GLN A 46 3.591 -8.679 2.685 1.00 0.00 H new ATOM 0 HA GLN A 46 5.865 -10.380 2.966 1.00 0.00 H new ATOM 0 HB2 GLN A 46 6.949 -9.922 0.850 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.415 -10.713 0.541 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.380 -8.552 -0.019 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.870 -7.714 0.368 1.00 0.00 H new ATOM 0 HE21 GLN A 46 4.644 -10.396 -1.699 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.657 -10.011 -3.094 1.00 0.00 H new ATOM 591 N HIS A 47 7.355 -8.210 3.030 1.00 0.00 N ATOM 592 CA HIS A 47 8.028 -7.009 3.510 1.00 0.00 C ATOM 593 C HIS A 47 8.175 -5.984 2.389 1.00 0.00 C ATOM 594 O HIS A 47 8.175 -6.335 1.209 1.00 0.00 O ATOM 595 CB HIS A 47 9.403 -7.362 4.077 1.00 0.00 C ATOM 596 CG HIS A 47 9.345 -8.035 5.414 1.00 0.00 C ATOM 597 ND1 HIS A 47 10.165 -9.086 5.764 1.00 0.00 N ATOM 598 CD2 HIS A 47 8.558 -7.799 6.490 1.00 0.00 C ATOM 599 CE1 HIS A 47 9.884 -9.470 6.997 1.00 0.00 C ATOM 600 NE2 HIS A 47 8.913 -8.704 7.460 1.00 0.00 N ATOM 0 H HIS A 47 7.978 -8.994 2.836 1.00 0.00 H new ATOM 0 HA HIS A 47 7.418 -6.572 4.301 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.921 -8.014 3.373 1.00 0.00 H new ATOM 0 HB3 HIS A 47 9.996 -6.452 4.163 1.00 0.00 H new ATOM 0 HD2 HIS A 47 7.793 -7.040 6.571 1.00 0.00 H new ATOM 0 HE1 HIS A 47 10.366 -10.273 7.534 1.00 0.00 H new ATOM 0 HE2 HIS A 47 8.495 -8.773 8.388 1.00 0.00 H new ATOM 609 N PHE A 48 8.300 -4.716 2.766 1.00 0.00 N ATOM 610 CA PHE A 48 8.446 -3.639 1.793 1.00 0.00 C ATOM 611 C PHE A 48 8.965 -2.369 2.460 1.00 0.00 C ATOM 612 O PHE A 48 8.941 -2.244 3.685 1.00 0.00 O ATOM 613 CB PHE A 48 7.107 -3.359 1.107 1.00 0.00 C ATOM 614 CG PHE A 48 5.947 -3.299 2.059 1.00 0.00 C ATOM 615 CD1 PHE A 48 5.271 -4.453 2.421 1.00 0.00 C ATOM 616 CD2 PHE A 48 5.531 -2.089 2.590 1.00 0.00 C ATOM 617 CE1 PHE A 48 4.203 -4.402 3.296 1.00 0.00 C ATOM 618 CE2 PHE A 48 4.464 -2.032 3.467 1.00 0.00 C ATOM 619 CZ PHE A 48 3.798 -3.190 3.819 1.00 0.00 C ATOM 0 H PHE A 48 8.303 -4.409 3.739 1.00 0.00 H new ATOM 0 HA PHE A 48 9.171 -3.956 1.044 1.00 0.00 H new ATOM 0 HB2 PHE A 48 7.174 -2.414 0.569 1.00 0.00 H new ATOM 0 HB3 PHE A 48 6.918 -4.135 0.365 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.583 -5.404 2.014 1.00 0.00 H new ATOM 0 HD2 PHE A 48 6.046 -1.180 2.316 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.685 -5.309 3.571 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.151 -1.083 3.877 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.962 -3.147 4.502 1.00 0.00 H new ATOM 629 N TYR A 49 9.433 -1.430 1.647 1.00 0.00 N ATOM 630 CA TYR A 49 9.961 -0.170 2.158 1.00 0.00 C ATOM 631 C TYR A 49 9.027 0.988 1.820 1.00 0.00 C ATOM 632 O TYR A 49 8.449 1.038 0.735 1.00 0.00 O ATOM 633 CB TYR A 49 11.352 0.096 1.579 1.00 0.00 C ATOM 634 CG TYR A 49 12.451 -0.685 2.262 1.00 0.00 C ATOM 635 CD1 TYR A 49 12.711 -2.005 1.914 1.00 0.00 C ATOM 636 CD2 TYR A 49 13.230 -0.105 3.256 1.00 0.00 C ATOM 637 CE1 TYR A 49 13.714 -2.724 2.535 1.00 0.00 C ATOM 638 CE2 TYR A 49 14.236 -0.815 3.881 1.00 0.00 C ATOM 639 CZ TYR A 49 14.474 -2.124 3.518 1.00 0.00 C ATOM 640 OH TYR A 49 15.474 -2.836 4.140 1.00 0.00 O ATOM 0 H TYR A 49 9.458 -1.517 0.631 1.00 0.00 H new ATOM 0 HA TYR A 49 10.035 -0.249 3.243 1.00 0.00 H new ATOM 0 HB2 TYR A 49 11.348 -0.151 0.517 1.00 0.00 H new ATOM 0 HB3 TYR A 49 11.572 1.161 1.658 1.00 0.00 H new ATOM 0 HD1 TYR A 49 12.118 -2.477 1.144 1.00 0.00 H new ATOM 0 HD2 TYR A 49 13.045 0.919 3.545 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.902 -3.749 2.253 1.00 0.00 H new ATOM 0 HE2 TYR A 49 14.833 -0.348 4.650 1.00 0.00 H new ATOM 0 HH TYR A 49 15.914 -2.268 4.806 1.00 0.00 H new ATOM 650 N ALA A 50 8.886 1.919 2.759 1.00 0.00 N ATOM 651 CA ALA A 50 8.026 3.079 2.562 1.00 0.00 C ATOM 652 C ALA A 50 8.849 4.353 2.409 1.00 0.00 C ATOM 653 O ALA A 50 9.463 4.826 3.366 1.00 0.00 O ATOM 654 CB ALA A 50 7.049 3.214 3.720 1.00 0.00 C ATOM 0 H ALA A 50 9.357 1.892 3.664 1.00 0.00 H new ATOM 0 HA ALA A 50 7.462 2.930 1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 50 6.413 4.085 3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.430 2.319 3.780 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.603 3.336 4.651 1.00 0.00 H new ATOM 660 N VAL A 51 8.858 4.906 1.200 1.00 0.00 N ATOM 661 CA VAL A 51 9.605 6.126 0.923 1.00 0.00 C ATOM 662 C VAL A 51 8.781 7.097 0.085 1.00 0.00 C ATOM 663 O VAL A 51 8.341 6.763 -1.015 1.00 0.00 O ATOM 664 CB VAL A 51 10.924 5.822 0.188 1.00 0.00 C ATOM 665 CG1 VAL A 51 11.663 7.111 -0.139 1.00 0.00 C ATOM 666 CG2 VAL A 51 11.796 4.894 1.021 1.00 0.00 C ATOM 0 H VAL A 51 8.356 4.528 0.397 1.00 0.00 H new ATOM 0 HA VAL A 51 9.832 6.584 1.886 1.00 0.00 H new ATOM 0 HB VAL A 51 10.690 5.318 -0.750 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.592 6.876 -0.658 1.00 0.00 H new ATOM 0 HG12 VAL A 51 11.039 7.736 -0.777 1.00 0.00 H new ATOM 0 HG13 VAL A 51 11.888 7.646 0.784 1.00 0.00 H new ATOM 0 HG21 VAL A 51 12.724 4.690 0.487 1.00 0.00 H new ATOM 0 HG22 VAL A 51 12.024 5.368 1.976 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.266 3.958 1.198 1.00 0.00 H new ATOM 676 N GLU A 52 8.576 8.300 0.612 1.00 0.00 N ATOM 677 CA GLU A 52 7.804 9.319 -0.089 1.00 0.00 C ATOM 678 C GLU A 52 6.365 8.861 -0.301 1.00 0.00 C ATOM 679 O GLU A 52 5.753 9.156 -1.328 1.00 0.00 O ATOM 680 CB GLU A 52 8.452 9.645 -1.436 1.00 0.00 C ATOM 681 CG GLU A 52 9.778 10.376 -1.313 1.00 0.00 C ATOM 682 CD GLU A 52 10.128 11.164 -2.560 1.00 0.00 C ATOM 683 OE1 GLU A 52 9.238 11.862 -3.091 1.00 0.00 O ATOM 684 OE2 GLU A 52 11.292 11.084 -3.006 1.00 0.00 O ATOM 0 H GLU A 52 8.934 8.593 1.521 1.00 0.00 H new ATOM 0 HA GLU A 52 7.793 10.218 0.527 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.608 8.718 -1.988 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.764 10.254 -2.023 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.738 11.053 -0.460 1.00 0.00 H new ATOM 0 HG3 GLU A 52 10.569 9.654 -1.110 1.00 0.00 H new ATOM 691 N ARG A 53 5.830 8.137 0.676 1.00 0.00 N ATOM 692 CA ARG A 53 4.463 7.635 0.596 1.00 0.00 C ATOM 693 C ARG A 53 4.322 6.620 -0.534 1.00 0.00 C ATOM 694 O ARG A 53 3.309 6.592 -1.234 1.00 0.00 O ATOM 695 CB ARG A 53 3.485 8.792 0.383 1.00 0.00 C ATOM 696 CG ARG A 53 3.562 9.862 1.459 1.00 0.00 C ATOM 697 CD ARG A 53 2.308 10.722 1.482 1.00 0.00 C ATOM 698 NE ARG A 53 2.394 11.839 0.545 1.00 0.00 N ATOM 699 CZ ARG A 53 1.715 12.972 0.689 1.00 0.00 C ATOM 700 NH1 ARG A 53 0.906 13.137 1.726 1.00 0.00 N ATOM 701 NH2 ARG A 53 1.846 13.943 -0.206 1.00 0.00 N ATOM 0 H ARG A 53 6.322 7.885 1.533 1.00 0.00 H new ATOM 0 HA ARG A 53 4.228 7.139 1.538 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.682 9.249 -0.587 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.470 8.396 0.348 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.699 9.391 2.432 1.00 0.00 H new ATOM 0 HG3 ARG A 53 4.434 10.493 1.284 1.00 0.00 H new ATOM 0 HD2 ARG A 53 1.442 10.107 1.235 1.00 0.00 H new ATOM 0 HD3 ARG A 53 2.150 11.106 2.490 1.00 0.00 H new ATOM 0 HE ARG A 53 3.008 11.744 -0.264 1.00 0.00 H new ATOM 0 HH11 ARG A 53 0.803 12.393 2.416 1.00 0.00 H new ATOM 0 HH12 ARG A 53 0.386 14.008 1.834 1.00 0.00 H new ATOM 0 HH21 ARG A 53 2.468 13.820 -1.005 1.00 0.00 H new ATOM 0 HH22 ARG A 53 1.325 14.813 -0.095 1.00 0.00 H new ATOM 715 N ARG A 54 5.344 5.788 -0.707 1.00 0.00 N ATOM 716 CA ARG A 54 5.335 4.773 -1.753 1.00 0.00 C ATOM 717 C ARG A 54 5.725 3.409 -1.190 1.00 0.00 C ATOM 718 O ARG A 54 6.047 3.283 -0.010 1.00 0.00 O ATOM 719 CB ARG A 54 6.291 5.164 -2.881 1.00 0.00 C ATOM 720 CG ARG A 54 5.729 6.222 -3.817 1.00 0.00 C ATOM 721 CD ARG A 54 6.269 6.059 -5.229 1.00 0.00 C ATOM 722 NE ARG A 54 5.458 6.774 -6.211 1.00 0.00 N ATOM 723 CZ ARG A 54 5.634 8.055 -6.517 1.00 0.00 C ATOM 724 NH1 ARG A 54 6.587 8.757 -5.921 1.00 0.00 N ATOM 725 NH2 ARG A 54 4.855 8.636 -7.421 1.00 0.00 N ATOM 0 H ARG A 54 6.189 5.797 -0.136 1.00 0.00 H new ATOM 0 HA ARG A 54 4.323 4.706 -2.151 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.221 5.532 -2.447 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.540 4.274 -3.460 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.641 6.155 -3.832 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.982 7.213 -3.441 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.295 6.426 -5.270 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.299 5.000 -5.486 1.00 0.00 H new ATOM 0 HE ARG A 54 4.716 6.262 -6.688 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.188 8.314 -5.226 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.720 9.740 -6.158 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.120 8.099 -7.882 1.00 0.00 H new ATOM 0 HH22 ARG A 54 4.991 9.619 -7.655 1.00 0.00 H new ATOM 739 N ALA A 55 5.692 2.392 -2.044 1.00 0.00 N ATOM 740 CA ALA A 55 6.043 1.038 -1.633 1.00 0.00 C ATOM 741 C ALA A 55 7.142 0.462 -2.521 1.00 0.00 C ATOM 742 O ALA A 55 6.944 0.263 -3.720 1.00 0.00 O ATOM 743 CB ALA A 55 4.814 0.142 -1.663 1.00 0.00 C ATOM 0 H ALA A 55 5.426 2.480 -3.025 1.00 0.00 H new ATOM 0 HA ALA A 55 6.422 1.082 -0.612 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.091 -0.866 -1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.060 0.536 -0.982 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.410 0.113 -2.675 1.00 0.00 H new ATOM 749 N TYR A 56 8.300 0.199 -1.925 1.00 0.00 N ATOM 750 CA TYR A 56 9.431 -0.351 -2.663 1.00 0.00 C ATOM 751 C TYR A 56 9.849 -1.703 -2.092 1.00 0.00 C ATOM 752 O TYR A 56 10.206 -1.811 -0.918 1.00 0.00 O ATOM 753 CB TYR A 56 10.612 0.619 -2.623 1.00 0.00 C ATOM 754 CG TYR A 56 10.333 1.941 -3.301 1.00 0.00 C ATOM 755 CD1 TYR A 56 10.404 2.065 -4.683 1.00 0.00 C ATOM 756 CD2 TYR A 56 9.998 3.067 -2.559 1.00 0.00 C ATOM 757 CE1 TYR A 56 10.150 3.272 -5.306 1.00 0.00 C ATOM 758 CE2 TYR A 56 9.741 4.278 -3.174 1.00 0.00 C ATOM 759 CZ TYR A 56 9.819 4.375 -4.547 1.00 0.00 C ATOM 760 OH TYR A 56 9.564 5.578 -5.164 1.00 0.00 O ATOM 0 H TYR A 56 8.480 0.358 -0.934 1.00 0.00 H new ATOM 0 HA TYR A 56 9.122 -0.495 -3.698 1.00 0.00 H new ATOM 0 HB2 TYR A 56 10.885 0.804 -1.584 1.00 0.00 H new ATOM 0 HB3 TYR A 56 11.473 0.150 -3.100 1.00 0.00 H new ATOM 0 HD1 TYR A 56 10.662 1.203 -5.281 1.00 0.00 H new ATOM 0 HD2 TYR A 56 9.937 2.995 -1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 56 10.210 3.351 -6.381 1.00 0.00 H new ATOM 0 HE2 TYR A 56 9.481 5.143 -2.582 1.00 0.00 H new ATOM 0 HH TYR A 56 9.345 6.253 -4.488 1.00 0.00 H new ATOM 770 N CYS A 57 9.801 -2.732 -2.930 1.00 0.00 N ATOM 771 CA CYS A 57 10.174 -4.078 -2.512 1.00 0.00 C ATOM 772 C CYS A 57 11.663 -4.153 -2.185 1.00 0.00 C ATOM 773 O CYS A 57 12.482 -3.495 -2.825 1.00 0.00 O ATOM 774 CB CYS A 57 9.830 -5.089 -3.607 1.00 0.00 C ATOM 775 SG CYS A 57 10.757 -4.851 -5.157 1.00 0.00 S ATOM 0 H CYS A 57 9.507 -2.660 -3.904 1.00 0.00 H new ATOM 0 HA CYS A 57 9.609 -4.321 -1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 57 10.022 -6.094 -3.232 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.763 -5.027 -3.821 1.00 0.00 H new ATOM 780 N GLU A 58 12.004 -4.960 -1.185 1.00 0.00 N ATOM 781 CA GLU A 58 13.394 -5.120 -0.774 1.00 0.00 C ATOM 782 C GLU A 58 14.331 -5.021 -1.973 1.00 0.00 C ATOM 783 O GLU A 58 15.270 -4.226 -1.977 1.00 0.00 O ATOM 784 CB GLU A 58 13.588 -6.464 -0.069 1.00 0.00 C ATOM 785 CG GLU A 58 14.856 -6.536 0.765 1.00 0.00 C ATOM 786 CD GLU A 58 14.807 -7.636 1.808 1.00 0.00 C ATOM 787 OE1 GLU A 58 13.698 -7.943 2.293 1.00 0.00 O ATOM 788 OE2 GLU A 58 15.876 -8.189 2.139 1.00 0.00 O ATOM 0 H GLU A 58 11.338 -5.512 -0.645 1.00 0.00 H new ATOM 0 HA GLU A 58 13.636 -4.315 -0.080 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.729 -6.655 0.574 1.00 0.00 H new ATOM 0 HB3 GLU A 58 13.609 -7.257 -0.816 1.00 0.00 H new ATOM 0 HG2 GLU A 58 15.710 -6.701 0.108 1.00 0.00 H new ATOM 0 HG3 GLU A 58 15.016 -5.578 1.260 1.00 0.00 H new ATOM 795 N GLY A 59 14.069 -5.836 -2.991 1.00 0.00 N ATOM 796 CA GLY A 59 14.898 -5.826 -4.182 1.00 0.00 C ATOM 797 C GLY A 59 15.115 -4.427 -4.725 1.00 0.00 C ATOM 798 O GLY A 59 16.252 -3.967 -4.838 1.00 0.00 O ATOM 0 H GLY A 59 13.297 -6.503 -3.012 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.863 -6.277 -3.953 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.432 -6.443 -4.951 1.00 0.00 H new ATOM 802 N CYS A 60 14.024 -3.750 -5.064 1.00 0.00 N ATOM 803 CA CYS A 60 14.099 -2.396 -5.600 1.00 0.00 C ATOM 804 C CYS A 60 14.786 -1.457 -4.613 1.00 0.00 C ATOM 805 O CYS A 60 15.793 -0.828 -4.936 1.00 0.00 O ATOM 806 CB CYS A 60 12.698 -1.875 -5.926 1.00 0.00 C ATOM 807 SG CYS A 60 12.053 -2.434 -7.536 1.00 0.00 S ATOM 0 H CYS A 60 13.076 -4.117 -4.977 1.00 0.00 H new ATOM 0 HA CYS A 60 14.690 -2.427 -6.516 1.00 0.00 H new ATOM 0 HB2 CYS A 60 12.012 -2.193 -5.141 1.00 0.00 H new ATOM 0 HB3 CYS A 60 12.715 -0.785 -5.912 1.00 0.00 H new ATOM 812 N TYR A 61 14.233 -1.368 -3.408 1.00 0.00 N ATOM 813 CA TYR A 61 14.790 -0.504 -2.374 1.00 0.00 C ATOM 814 C TYR A 61 16.314 -0.586 -2.358 1.00 0.00 C ATOM 815 O TYR A 61 17.000 0.427 -2.223 1.00 0.00 O ATOM 816 CB TYR A 61 14.234 -0.892 -1.003 1.00 0.00 C ATOM 817 CG TYR A 61 14.822 -0.091 0.138 1.00 0.00 C ATOM 818 CD1 TYR A 61 14.275 1.131 0.509 1.00 0.00 C ATOM 819 CD2 TYR A 61 15.925 -0.556 0.842 1.00 0.00 C ATOM 820 CE1 TYR A 61 14.809 1.866 1.550 1.00 0.00 C ATOM 821 CE2 TYR A 61 16.465 0.171 1.885 1.00 0.00 C ATOM 822 CZ TYR A 61 15.904 1.382 2.235 1.00 0.00 C ATOM 823 OH TYR A 61 16.440 2.110 3.272 1.00 0.00 O ATOM 0 H TYR A 61 13.400 -1.883 -3.124 1.00 0.00 H new ATOM 0 HA TYR A 61 14.501 0.523 -2.600 1.00 0.00 H new ATOM 0 HB2 TYR A 61 13.152 -0.760 -1.009 1.00 0.00 H new ATOM 0 HB3 TYR A 61 14.425 -1.951 -0.829 1.00 0.00 H new ATOM 0 HD1 TYR A 61 13.418 1.513 -0.025 1.00 0.00 H new ATOM 0 HD2 TYR A 61 16.368 -1.502 0.569 1.00 0.00 H new ATOM 0 HE1 TYR A 61 14.371 2.814 1.826 1.00 0.00 H new ATOM 0 HE2 TYR A 61 17.322 -0.206 2.424 1.00 0.00 H new ATOM 0 HH TYR A 61 17.206 1.628 3.648 1.00 0.00 H new ATOM 833 N VAL A 62 16.836 -1.800 -2.499 1.00 0.00 N ATOM 834 CA VAL A 62 18.278 -2.015 -2.503 1.00 0.00 C ATOM 835 C VAL A 62 18.902 -1.531 -3.807 1.00 0.00 C ATOM 836 O VAL A 62 19.998 -0.971 -3.812 1.00 0.00 O ATOM 837 CB VAL A 62 18.624 -3.503 -2.303 1.00 0.00 C ATOM 838 CG1 VAL A 62 20.124 -3.724 -2.423 1.00 0.00 C ATOM 839 CG2 VAL A 62 18.111 -3.992 -0.957 1.00 0.00 C ATOM 0 H VAL A 62 16.282 -2.649 -2.612 1.00 0.00 H new ATOM 0 HA VAL A 62 18.686 -1.439 -1.672 1.00 0.00 H new ATOM 0 HB VAL A 62 18.133 -4.081 -3.086 1.00 0.00 H new ATOM 0 HG11 VAL A 62 20.349 -4.781 -2.279 1.00 0.00 H new ATOM 0 HG12 VAL A 62 20.460 -3.413 -3.412 1.00 0.00 H new ATOM 0 HG13 VAL A 62 20.640 -3.136 -1.664 1.00 0.00 H new ATOM 0 HG21 VAL A 62 18.364 -5.045 -0.832 1.00 0.00 H new ATOM 0 HG22 VAL A 62 18.572 -3.411 -0.159 1.00 0.00 H new ATOM 0 HG23 VAL A 62 17.029 -3.871 -0.915 1.00 0.00 H new ATOM 849 N ALA A 63 18.197 -1.750 -4.912 1.00 0.00 N ATOM 850 CA ALA A 63 18.680 -1.334 -6.222 1.00 0.00 C ATOM 851 C ALA A 63 18.803 0.184 -6.306 1.00 0.00 C ATOM 852 O ALA A 63 19.728 0.710 -6.925 1.00 0.00 O ATOM 853 CB ALA A 63 17.756 -1.851 -7.315 1.00 0.00 C ATOM 0 H ALA A 63 17.289 -2.214 -4.925 1.00 0.00 H new ATOM 0 HA ALA A 63 19.672 -1.762 -6.368 1.00 0.00 H new ATOM 0 HB1 ALA A 63 18.130 -1.532 -8.288 1.00 0.00 H new ATOM 0 HB2 ALA A 63 17.722 -2.940 -7.278 1.00 0.00 H new ATOM 0 HB3 ALA A 63 16.753 -1.452 -7.163 1.00 0.00 H new ATOM 859 N THR A 64 17.863 0.884 -5.678 1.00 0.00 N ATOM 860 CA THR A 64 17.865 2.342 -5.683 1.00 0.00 C ATOM 861 C THR A 64 19.106 2.892 -4.990 1.00 0.00 C ATOM 862 O THR A 64 19.727 3.842 -5.469 1.00 0.00 O ATOM 863 CB THR A 64 16.611 2.907 -4.989 1.00 0.00 C ATOM 864 OG1 THR A 64 16.580 2.492 -3.619 1.00 0.00 O ATOM 865 CG2 THR A 64 15.346 2.442 -5.694 1.00 0.00 C ATOM 0 H THR A 64 17.091 0.465 -5.160 1.00 0.00 H new ATOM 0 HA THR A 64 17.866 2.655 -6.727 1.00 0.00 H new ATOM 0 HB THR A 64 16.655 3.995 -5.037 1.00 0.00 H new ATOM 0 HG1 THR A 64 16.863 1.556 -3.554 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.474 2.854 -5.186 1.00 0.00 H new ATOM 0 HG22 THR A 64 15.359 2.785 -6.728 1.00 0.00 H new ATOM 0 HG23 THR A 64 15.297 1.353 -5.674 1.00 0.00 H new ATOM 873 N LEU A 65 19.465 2.290 -3.862 1.00 0.00 N ATOM 874 CA LEU A 65 20.635 2.719 -3.103 1.00 0.00 C ATOM 875 C LEU A 65 21.892 2.668 -3.965 1.00 0.00 C ATOM 876 O LEU A 65 22.658 3.629 -4.019 1.00 0.00 O ATOM 877 CB LEU A 65 20.815 1.840 -1.865 1.00 0.00 C ATOM 878 CG LEU A 65 19.701 1.915 -0.820 1.00 0.00 C ATOM 879 CD1 LEU A 65 19.767 0.719 0.117 1.00 0.00 C ATOM 880 CD2 LEU A 65 19.793 3.216 -0.035 1.00 0.00 C ATOM 0 H LEU A 65 18.963 1.503 -3.452 1.00 0.00 H new ATOM 0 HA LEU A 65 20.475 3.750 -2.788 1.00 0.00 H new ATOM 0 HB2 LEU A 65 20.911 0.804 -2.191 1.00 0.00 H new ATOM 0 HB3 LEU A 65 21.755 2.112 -1.385 1.00 0.00 H new ATOM 0 HG LEU A 65 18.742 1.893 -1.337 1.00 0.00 H new ATOM 0 HD11 LEU A 65 18.967 0.789 0.854 1.00 0.00 H new ATOM 0 HD12 LEU A 65 19.651 -0.200 -0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 65 20.730 0.709 0.627 1.00 0.00 H new ATOM 0 HD21 LEU A 65 18.993 3.252 0.704 1.00 0.00 H new ATOM 0 HD22 LEU A 65 20.757 3.268 0.471 1.00 0.00 H new ATOM 0 HD23 LEU A 65 19.695 4.060 -0.717 1.00 0.00 H new ATOM 892 N GLU A 66 22.096 1.540 -4.639 1.00 0.00 N ATOM 893 CA GLU A 66 23.260 1.365 -5.500 1.00 0.00 C ATOM 894 C GLU A 66 23.160 2.252 -6.737 1.00 0.00 C ATOM 895 O GLU A 66 24.152 2.829 -7.182 1.00 0.00 O ATOM 896 CB GLU A 66 23.395 -0.100 -5.919 1.00 0.00 C ATOM 897 CG GLU A 66 22.241 -0.599 -6.772 1.00 0.00 C ATOM 898 CD GLU A 66 22.501 -1.971 -7.362 1.00 0.00 C ATOM 899 OE1 GLU A 66 23.683 -2.363 -7.454 1.00 0.00 O ATOM 900 OE2 GLU A 66 21.522 -2.653 -7.731 1.00 0.00 O ATOM 0 H GLU A 66 21.471 0.735 -4.605 1.00 0.00 H new ATOM 0 HA GLU A 66 24.145 1.658 -4.935 1.00 0.00 H new ATOM 0 HB2 GLU A 66 24.326 -0.226 -6.472 1.00 0.00 H new ATOM 0 HB3 GLU A 66 23.469 -0.719 -5.025 1.00 0.00 H new ATOM 0 HG2 GLU A 66 21.335 -0.634 -6.166 1.00 0.00 H new ATOM 0 HG3 GLU A 66 22.058 0.110 -7.579 1.00 0.00 H new ATOM 907 N SER A 67 21.955 2.357 -7.288 1.00 0.00 N ATOM 908 CA SER A 67 21.725 3.170 -8.476 1.00 0.00 C ATOM 909 C SER A 67 21.419 4.615 -8.094 1.00 0.00 C ATOM 910 O SER A 67 20.342 4.920 -7.585 1.00 0.00 O ATOM 911 CB SER A 67 20.572 2.593 -9.300 1.00 0.00 C ATOM 912 OG SER A 67 20.592 3.093 -10.625 1.00 0.00 O ATOM 0 H SER A 67 21.122 1.889 -6.930 1.00 0.00 H new ATOM 0 HA SER A 67 22.634 3.156 -9.077 1.00 0.00 H new ATOM 0 HB2 SER A 67 20.642 1.505 -9.317 1.00 0.00 H new ATOM 0 HB3 SER A 67 19.622 2.844 -8.828 1.00 0.00 H new ATOM 0 HG SER A 67 19.846 2.708 -11.131 1.00 0.00 H new ATOM 918 N GLY A 68 22.377 5.503 -8.346 1.00 0.00 N ATOM 919 CA GLY A 68 22.192 6.905 -8.022 1.00 0.00 C ATOM 920 C GLY A 68 22.645 7.240 -6.615 1.00 0.00 C ATOM 921 O GLY A 68 23.047 6.368 -5.845 1.00 0.00 O ATOM 0 H GLY A 68 23.277 5.276 -8.769 1.00 0.00 H new ATOM 0 HA2 GLY A 68 22.747 7.516 -8.734 1.00 0.00 H new ATOM 0 HA3 GLY A 68 21.139 7.164 -8.133 1.00 0.00 H new ATOM 925 N PRO A 69 22.583 8.533 -6.262 1.00 0.00 N ATOM 926 CA PRO A 69 22.987 9.011 -4.936 1.00 0.00 C ATOM 927 C PRO A 69 22.025 8.565 -3.841 1.00 0.00 C ATOM 928 O PRO A 69 20.904 8.140 -4.121 1.00 0.00 O ATOM 929 CB PRO A 69 22.958 10.534 -5.085 1.00 0.00 C ATOM 930 CG PRO A 69 21.986 10.789 -6.184 1.00 0.00 C ATOM 931 CD PRO A 69 22.114 9.627 -7.129 1.00 0.00 C ATOM 0 HA PRO A 69 23.958 8.616 -4.639 1.00 0.00 H new ATOM 0 HB2 PRO A 69 22.644 11.016 -4.159 1.00 0.00 H new ATOM 0 HB3 PRO A 69 23.945 10.927 -5.330 1.00 0.00 H new ATOM 0 HG2 PRO A 69 20.970 10.866 -5.796 1.00 0.00 H new ATOM 0 HG3 PRO A 69 22.207 11.729 -6.690 1.00 0.00 H new ATOM 0 HD2 PRO A 69 21.161 9.386 -7.601 1.00 0.00 H new ATOM 0 HD3 PRO A 69 22.823 9.837 -7.930 1.00 0.00 H new ATOM 939 N SER A 70 22.470 8.663 -2.592 1.00 0.00 N ATOM 940 CA SER A 70 21.649 8.266 -1.454 1.00 0.00 C ATOM 941 C SER A 70 20.593 9.325 -1.151 1.00 0.00 C ATOM 942 O SER A 70 20.563 10.385 -1.776 1.00 0.00 O ATOM 943 CB SER A 70 22.525 8.036 -0.222 1.00 0.00 C ATOM 944 OG SER A 70 23.309 9.181 0.068 1.00 0.00 O ATOM 0 H SER A 70 23.395 9.014 -2.343 1.00 0.00 H new ATOM 0 HA SER A 70 21.143 7.335 -1.709 1.00 0.00 H new ATOM 0 HB2 SER A 70 21.896 7.795 0.635 1.00 0.00 H new ATOM 0 HB3 SER A 70 23.176 7.178 -0.390 1.00 0.00 H new ATOM 0 HG SER A 70 23.859 9.009 0.861 1.00 0.00 H new ATOM 950 N SER A 71 19.727 9.028 -0.187 1.00 0.00 N ATOM 951 CA SER A 71 18.666 9.951 0.198 1.00 0.00 C ATOM 952 C SER A 71 19.096 10.810 1.384 1.00 0.00 C ATOM 953 O SER A 71 19.138 12.036 1.294 1.00 0.00 O ATOM 954 CB SER A 71 17.392 9.180 0.548 1.00 0.00 C ATOM 955 OG SER A 71 16.243 9.994 0.390 1.00 0.00 O ATOM 0 H SER A 71 19.739 8.156 0.341 1.00 0.00 H new ATOM 0 HA SER A 71 18.464 10.607 -0.649 1.00 0.00 H new ATOM 0 HB2 SER A 71 17.309 8.300 -0.090 1.00 0.00 H new ATOM 0 HB3 SER A 71 17.450 8.823 1.576 1.00 0.00 H new ATOM 0 HG SER A 71 15.442 9.477 0.618 1.00 0.00 H new ATOM 961 N GLY A 72 19.417 10.155 2.496 1.00 0.00 N ATOM 962 CA GLY A 72 19.840 10.872 3.684 1.00 0.00 C ATOM 963 C GLY A 72 19.115 12.193 3.853 1.00 0.00 C ATOM 964 O GLY A 72 19.770 13.231 3.927 1.00 0.00 O ATOM 0 H GLY A 72 19.391 9.140 2.595 1.00 0.00 H new ATOM 0 HA2 GLY A 72 19.665 10.250 4.562 1.00 0.00 H new ATOM 0 HA3 GLY A 72 20.913 11.054 3.632 1.00 0.00 H new TER 968 GLY A 72 HETATM 969 ZN ZN A 201 -7.959 -1.669 -6.165 1.00 0.00 ZN HETATM 970 ZN ZN A 401 9.993 -3.333 -6.799 1.00 0.00 ZN