USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=18 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= 0.37 USER MOD Set 1.2: A 43 SER OG : rot 180:sc= 0.355 USER MOD Set 2.1: A 15 THR OG1 : rot 127:sc= 0.8 USER MOD Set 2.2: A 17 SER OG : rot 180:sc= 0.281 USER MOD Set 2.3: A 21 GLN : amide:sc= -0.829 K(o=0.25,f=1.4) USER MOD Set 3.1: A 1 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 1 THR N :NH3+ -115:sc= 0.0486 (180deg=-0.119) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00339 USER MOD Single : A 23 GLN : amide:sc= -0.0545 X(o=-0.055,f=0) USER MOD Single : A 25 THR OG1 : rot -16:sc= 0.127 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.299 K(o=-0.3,f=-2.2!) 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 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.163 K(o=-0.16,f=-3.4!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 119:sc= 0.567 USER MOD Single : A 58 TYR OH : rot -45:sc= 0.145 USER MOD Single : A 60 SER OG : rot 180:sc= 0.058 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.909 23.774 -6.101 1.00 0.00 N ATOM 2 CA THR A 1 -2.594 23.125 -6.244 1.00 0.00 C ATOM 3 C THR A 1 -2.675 21.634 -5.911 1.00 0.00 C ATOM 4 O THR A 1 -3.584 21.206 -5.200 1.00 0.00 O ATOM 5 CB THR A 1 -1.546 23.816 -5.362 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.015 23.877 -4.030 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.229 25.233 -5.852 1.00 0.00 C ATOM 0 H1 THR A 1 -4.234 24.109 -7.030 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.594 23.090 -5.721 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.829 24.582 -5.451 1.00 0.00 H new ATOM 0 HA THR A 1 -2.287 23.223 -7.285 1.00 0.00 H new ATOM 0 HB THR A 1 -0.629 23.229 -5.416 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.344 24.317 -3.467 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.483 25.685 -5.199 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.841 25.188 -6.870 1.00 0.00 H new ATOM 0 HG23 THR A 1 -2.137 25.835 -5.836 1.00 0.00 H new ATOM 17 N LYS A 2 -1.712 20.852 -6.413 1.00 0.00 N ATOM 18 CA LYS A 2 -1.555 19.436 -6.104 1.00 0.00 C ATOM 19 C LYS A 2 -0.844 19.318 -4.749 1.00 0.00 C ATOM 20 O LYS A 2 0.277 18.819 -4.667 1.00 0.00 O ATOM 21 CB LYS A 2 -0.773 18.777 -7.255 1.00 0.00 C ATOM 22 CG LYS A 2 -0.576 17.257 -7.113 1.00 0.00 C ATOM 23 CD LYS A 2 -1.483 16.432 -8.035 1.00 0.00 C ATOM 24 CE LYS A 2 -2.960 16.514 -7.636 1.00 0.00 C ATOM 25 NZ LYS A 2 -3.788 15.627 -8.473 1.00 0.00 N ATOM 0 H LYS A 2 -1.005 21.200 -7.061 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.511 18.920 -6.019 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.295 18.976 -8.191 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.206 19.251 -7.329 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.464 17.012 -7.327 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.765 16.969 -6.079 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.368 16.783 -9.061 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.163 15.390 -8.016 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.072 16.238 -6.587 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.310 17.542 -7.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.783 15.703 -8.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.698 15.907 -9.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.468 14.644 -8.359 1.00 0.00 H new ATOM 39 N SER A 3 -1.504 19.808 -3.691 1.00 0.00 N ATOM 40 CA SER A 3 -0.952 19.902 -2.347 1.00 0.00 C ATOM 41 C SER A 3 -1.976 19.370 -1.344 1.00 0.00 C ATOM 42 O SER A 3 -2.442 20.101 -0.472 1.00 0.00 O ATOM 43 CB SER A 3 -0.561 21.357 -2.055 1.00 0.00 C ATOM 44 OG SER A 3 0.363 21.820 -3.018 1.00 0.00 O ATOM 0 H SER A 3 -2.460 20.157 -3.755 1.00 0.00 H new ATOM 0 HA SER A 3 -0.051 19.294 -2.260 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.450 21.988 -2.062 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.125 21.431 -1.059 1.00 0.00 H new ATOM 0 HG SER A 3 0.603 22.750 -2.821 1.00 0.00 H new ATOM 50 N THR A 4 -2.322 18.086 -1.478 1.00 0.00 N ATOM 51 CA THR A 4 -3.240 17.387 -0.591 1.00 0.00 C ATOM 52 C THR A 4 -2.951 15.886 -0.658 1.00 0.00 C ATOM 53 O THR A 4 -2.346 15.434 -1.630 1.00 0.00 O ATOM 54 CB THR A 4 -4.697 17.721 -0.960 1.00 0.00 C ATOM 55 OG1 THR A 4 -5.573 17.202 0.020 1.00 0.00 O ATOM 56 CG2 THR A 4 -5.099 17.177 -2.336 1.00 0.00 C ATOM 0 H THR A 4 -1.960 17.495 -2.226 1.00 0.00 H new ATOM 0 HA THR A 4 -3.094 17.714 0.438 1.00 0.00 H new ATOM 0 HB THR A 4 -4.771 18.808 -1.001 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.498 17.419 -0.220 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.136 17.442 -2.543 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.454 17.609 -3.101 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.994 16.092 -2.343 1.00 0.00 H new ATOM 64 N THR A 5 -3.387 15.160 0.384 1.00 0.00 N ATOM 65 CA THR A 5 -3.200 13.735 0.660 1.00 0.00 C ATOM 66 C THR A 5 -2.359 12.991 -0.388 1.00 0.00 C ATOM 67 O THR A 5 -2.878 12.275 -1.244 1.00 0.00 O ATOM 68 CB THR A 5 -4.565 13.083 0.961 1.00 0.00 C ATOM 69 OG1 THR A 5 -4.412 11.709 1.256 1.00 0.00 O ATOM 70 CG2 THR A 5 -5.611 13.254 -0.149 1.00 0.00 C ATOM 0 H THR A 5 -3.932 15.604 1.123 1.00 0.00 H new ATOM 0 HA THR A 5 -2.584 13.647 1.555 1.00 0.00 H new ATOM 0 HB THR A 5 -4.947 13.619 1.830 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.289 11.315 1.445 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.539 12.765 0.147 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.797 14.315 -0.314 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.241 12.803 -1.070 1.00 0.00 H new ATOM 78 N THR A 6 -1.036 13.177 -0.312 1.00 0.00 N ATOM 79 CA THR A 6 -0.079 12.584 -1.230 1.00 0.00 C ATOM 80 C THR A 6 0.019 11.076 -0.990 1.00 0.00 C ATOM 81 O THR A 6 -0.291 10.597 0.100 1.00 0.00 O ATOM 82 CB THR A 6 1.282 13.267 -1.049 1.00 0.00 C ATOM 83 OG1 THR A 6 1.692 13.185 0.301 1.00 0.00 O ATOM 84 CG2 THR A 6 1.233 14.740 -1.472 1.00 0.00 C ATOM 0 H THR A 6 -0.601 13.756 0.406 1.00 0.00 H new ATOM 0 HA THR A 6 -0.411 12.733 -2.257 1.00 0.00 H new ATOM 0 HB THR A 6 1.997 12.747 -1.687 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.563 13.622 0.406 1.00 0.00 H new ATOM 0 HG21 THR A 6 2.215 15.192 -1.330 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.951 14.808 -2.523 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.499 15.269 -0.864 1.00 0.00 H new ATOM 92 N ALA A 7 0.458 10.333 -2.013 1.00 0.00 N ATOM 93 CA ALA A 7 0.610 8.889 -1.933 1.00 0.00 C ATOM 94 C ALA A 7 1.626 8.512 -0.860 1.00 0.00 C ATOM 95 O ALA A 7 2.774 8.945 -0.928 1.00 0.00 O ATOM 96 CB ALA A 7 1.037 8.335 -3.292 1.00 0.00 C ATOM 0 H ALA A 7 0.717 10.724 -2.919 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.350 8.452 -1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.149 7.253 -3.225 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.279 8.576 -4.037 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.988 8.781 -3.584 1.00 0.00 H new ATOM 102 N CYS A 8 1.196 7.713 0.123 1.00 0.00 N ATOM 103 CA CYS A 8 2.018 7.340 1.264 1.00 0.00 C ATOM 104 C CYS A 8 1.663 5.954 1.787 1.00 0.00 C ATOM 105 O CYS A 8 0.713 5.316 1.334 1.00 0.00 O ATOM 106 CB CYS A 8 1.926 8.411 2.357 1.00 0.00 C ATOM 107 SG CYS A 8 0.287 8.899 2.955 1.00 0.00 S ATOM 0 H CYS A 8 0.260 7.308 0.143 1.00 0.00 H new ATOM 0 HA CYS A 8 3.056 7.285 0.935 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.500 8.060 3.214 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.423 9.307 1.986 1.00 0.00 H new ATOM 112 N CYS A 9 2.481 5.503 2.740 1.00 0.00 N ATOM 113 CA CYS A 9 2.452 4.180 3.346 1.00 0.00 C ATOM 114 C CYS A 9 3.396 4.184 4.547 1.00 0.00 C ATOM 115 O CYS A 9 4.363 4.942 4.562 1.00 0.00 O ATOM 116 CB CYS A 9 2.908 3.151 2.311 1.00 0.00 C ATOM 117 SG CYS A 9 3.208 1.469 2.891 1.00 0.00 S ATOM 0 H CYS A 9 3.221 6.088 3.128 1.00 0.00 H new ATOM 0 HA CYS A 9 1.445 3.923 3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.154 3.107 1.525 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.826 3.518 1.852 1.00 0.00 H new ATOM 122 N ASP A 10 3.123 3.334 5.544 1.00 0.00 N ATOM 123 CA ASP A 10 3.887 3.254 6.773 1.00 0.00 C ATOM 124 C ASP A 10 4.753 1.993 6.717 1.00 0.00 C ATOM 125 O ASP A 10 5.975 2.101 6.634 1.00 0.00 O ATOM 126 CB ASP A 10 2.922 3.228 7.965 1.00 0.00 C ATOM 127 CG ASP A 10 1.979 4.429 8.003 1.00 0.00 C ATOM 128 OD1 ASP A 10 0.939 4.389 7.350 1.00 0.00 O ATOM 129 OD2 ASP A 10 2.360 5.470 8.797 1.00 0.00 O ATOM 0 H ASP A 10 2.347 2.673 5.508 1.00 0.00 H new ATOM 0 HA ASP A 10 4.538 4.120 6.891 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.332 2.312 7.926 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.498 3.197 8.890 1.00 0.00 H new ATOM 135 N PHE A 11 4.131 0.802 6.735 1.00 0.00 N ATOM 136 CA PHE A 11 4.834 -0.468 6.664 1.00 0.00 C ATOM 137 C PHE A 11 4.910 -0.915 5.205 1.00 0.00 C ATOM 138 O PHE A 11 3.921 -1.378 4.630 1.00 0.00 O ATOM 139 CB PHE A 11 4.137 -1.511 7.541 1.00 0.00 C ATOM 140 CG PHE A 11 3.991 -1.134 9.007 1.00 0.00 C ATOM 141 CD1 PHE A 11 5.109 -0.698 9.745 1.00 0.00 C ATOM 142 CD2 PHE A 11 2.737 -1.234 9.642 1.00 0.00 C ATOM 143 CE1 PHE A 11 4.966 -0.330 11.094 1.00 0.00 C ATOM 144 CE2 PHE A 11 2.595 -0.865 10.991 1.00 0.00 C ATOM 145 CZ PHE A 11 3.710 -0.412 11.717 1.00 0.00 C ATOM 0 H PHE A 11 3.118 0.704 6.800 1.00 0.00 H new ATOM 0 HA PHE A 11 5.849 -0.354 7.044 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.145 -1.702 7.131 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.694 -2.446 7.477 1.00 0.00 H new ATOM 0 HD1 PHE A 11 6.079 -0.646 9.273 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.882 -1.595 9.090 1.00 0.00 H new ATOM 0 HE1 PHE A 11 5.823 0.016 11.652 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.629 -0.930 11.470 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.601 -0.127 12.753 1.00 0.00 H new ATOM 155 N CYS A 12 6.107 -0.751 4.636 1.00 0.00 N ATOM 156 CA CYS A 12 6.448 -0.972 3.240 1.00 0.00 C ATOM 157 C CYS A 12 7.538 -2.048 3.109 1.00 0.00 C ATOM 158 O CYS A 12 8.642 -1.748 2.657 1.00 0.00 O ATOM 159 CB CYS A 12 6.902 0.363 2.634 1.00 0.00 C ATOM 160 SG CYS A 12 8.267 1.197 3.490 1.00 0.00 S ATOM 0 H CYS A 12 6.912 -0.440 5.179 1.00 0.00 H new ATOM 0 HA CYS A 12 5.576 -1.336 2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 12 7.200 0.188 1.600 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.047 1.039 2.610 1.00 0.00 H new ATOM 165 N PRO A 13 7.268 -3.308 3.495 1.00 0.00 N ATOM 166 CA PRO A 13 8.261 -4.370 3.448 1.00 0.00 C ATOM 167 C PRO A 13 8.646 -4.726 2.009 1.00 0.00 C ATOM 168 O PRO A 13 7.885 -4.489 1.068 1.00 0.00 O ATOM 169 CB PRO A 13 7.627 -5.561 4.171 1.00 0.00 C ATOM 170 CG PRO A 13 6.132 -5.337 3.950 1.00 0.00 C ATOM 171 CD PRO A 13 6.016 -3.817 4.031 1.00 0.00 C ATOM 0 HA PRO A 13 9.191 -4.062 3.926 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.959 -6.511 3.753 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.882 -5.573 5.231 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.802 -5.719 2.984 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.530 -5.832 4.712 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.165 -3.456 3.453 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.866 -3.488 5.059 1.00 0.00 H new ATOM 179 N CYS A 14 9.845 -5.302 1.863 1.00 0.00 N ATOM 180 CA CYS A 14 10.396 -5.741 0.595 1.00 0.00 C ATOM 181 C CYS A 14 10.906 -7.175 0.716 1.00 0.00 C ATOM 182 O CYS A 14 11.171 -7.668 1.812 1.00 0.00 O ATOM 183 CB CYS A 14 11.530 -4.806 0.163 1.00 0.00 C ATOM 184 SG CYS A 14 11.125 -3.044 0.000 1.00 0.00 S ATOM 0 H CYS A 14 10.469 -5.476 2.651 1.00 0.00 H new ATOM 0 HA CYS A 14 9.613 -5.711 -0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.342 -4.902 0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.912 -5.156 -0.796 1.00 0.00 H new ATOM 189 N THR A 15 11.033 -7.836 -0.437 1.00 0.00 N ATOM 190 CA THR A 15 11.464 -9.217 -0.573 1.00 0.00 C ATOM 191 C THR A 15 12.989 -9.286 -0.704 1.00 0.00 C ATOM 192 O THR A 15 13.658 -8.263 -0.848 1.00 0.00 O ATOM 193 CB THR A 15 10.776 -9.828 -1.803 1.00 0.00 C ATOM 194 OG1 THR A 15 11.156 -9.106 -2.954 1.00 0.00 O ATOM 195 CG2 THR A 15 9.249 -9.816 -1.674 1.00 0.00 C ATOM 0 H THR A 15 10.828 -7.399 -1.336 1.00 0.00 H new ATOM 0 HA THR A 15 11.183 -9.785 0.314 1.00 0.00 H new ATOM 0 HB THR A 15 11.093 -10.868 -1.881 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.503 -9.726 -3.629 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.805 -10.257 -2.566 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.953 -10.393 -0.798 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.901 -8.789 -1.566 1.00 0.00 H new ATOM 203 N ARG A 16 13.521 -10.514 -0.672 1.00 0.00 N ATOM 204 CA ARG A 16 14.944 -10.817 -0.799 1.00 0.00 C ATOM 205 C ARG A 16 15.289 -11.449 -2.152 1.00 0.00 C ATOM 206 O ARG A 16 16.453 -11.746 -2.416 1.00 0.00 O ATOM 207 CB ARG A 16 15.367 -11.735 0.354 1.00 0.00 C ATOM 208 CG ARG A 16 14.704 -13.118 0.287 1.00 0.00 C ATOM 209 CD ARG A 16 15.137 -13.993 1.467 1.00 0.00 C ATOM 210 NE ARG A 16 14.626 -15.364 1.320 1.00 0.00 N ATOM 211 CZ ARG A 16 13.349 -15.744 1.499 1.00 0.00 C ATOM 212 NH1 ARG A 16 12.432 -14.885 1.968 1.00 0.00 N ATOM 213 NH2 ARG A 16 12.984 -16.997 1.195 1.00 0.00 N ATOM 0 H ARG A 16 12.949 -11.350 -0.553 1.00 0.00 H new ATOM 0 HA ARG A 16 15.497 -9.879 -0.748 1.00 0.00 H new ATOM 0 HB2 ARG A 16 16.450 -11.855 0.338 1.00 0.00 H new ATOM 0 HB3 ARG A 16 15.113 -11.261 1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 16 13.620 -13.006 0.292 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.970 -13.607 -0.650 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.225 -14.011 1.531 1.00 0.00 H new ATOM 0 HD3 ARG A 16 14.770 -13.562 2.398 1.00 0.00 H new ATOM 0 HE ARG A 16 15.297 -16.087 1.060 1.00 0.00 H new ATOM 0 HH11 ARG A 16 12.699 -13.927 2.195 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.467 -15.190 2.098 1.00 0.00 H new ATOM 0 HH21 ARG A 16 13.673 -17.655 0.831 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.017 -17.293 1.328 1.00 0.00 H new ATOM 227 N SER A 17 14.279 -11.666 -2.999 1.00 0.00 N ATOM 228 CA SER A 17 14.400 -12.241 -4.324 1.00 0.00 C ATOM 229 C SER A 17 15.067 -11.266 -5.294 1.00 0.00 C ATOM 230 O SER A 17 15.431 -10.152 -4.921 1.00 0.00 O ATOM 231 CB SER A 17 12.995 -12.632 -4.795 1.00 0.00 C ATOM 232 OG SER A 17 12.089 -11.577 -4.546 1.00 0.00 O ATOM 0 H SER A 17 13.315 -11.432 -2.761 1.00 0.00 H new ATOM 0 HA SER A 17 15.039 -13.124 -4.293 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.011 -12.864 -5.860 1.00 0.00 H new ATOM 0 HB3 SER A 17 12.667 -13.533 -4.277 1.00 0.00 H new ATOM 0 HG SER A 17 11.194 -11.835 -4.852 1.00 0.00 H new ATOM 238 N ILE A 18 15.233 -11.718 -6.542 1.00 0.00 N ATOM 239 CA ILE A 18 15.893 -10.986 -7.614 1.00 0.00 C ATOM 240 C ILE A 18 14.966 -10.971 -8.838 1.00 0.00 C ATOM 241 O ILE A 18 14.675 -12.039 -9.374 1.00 0.00 O ATOM 242 CB ILE A 18 17.246 -11.643 -7.946 1.00 0.00 C ATOM 243 CG1 ILE A 18 18.210 -11.676 -6.744 1.00 0.00 C ATOM 244 CG2 ILE A 18 17.912 -10.959 -9.150 1.00 0.00 C ATOM 245 CD1 ILE A 18 18.643 -10.293 -6.242 1.00 0.00 C ATOM 0 H ILE A 18 14.898 -12.635 -6.837 1.00 0.00 H new ATOM 0 HA ILE A 18 16.092 -9.960 -7.305 1.00 0.00 H new ATOM 0 HB ILE A 18 17.026 -12.679 -8.204 1.00 0.00 H new ATOM 0 HG12 ILE A 18 17.732 -12.213 -5.925 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.099 -12.243 -7.022 1.00 0.00 H new ATOM 0 HG21 ILE A 18 18.865 -11.443 -9.362 1.00 0.00 H new ATOM 0 HG22 ILE A 18 17.262 -11.041 -10.021 1.00 0.00 H new ATOM 0 HG23 ILE A 18 18.082 -9.907 -8.922 1.00 0.00 H new ATOM 0 HD11 ILE A 18 19.320 -10.409 -5.395 1.00 0.00 H new ATOM 0 HD12 ILE A 18 19.152 -9.758 -7.044 1.00 0.00 H new ATOM 0 HD13 ILE A 18 17.765 -9.728 -5.930 1.00 0.00 H new ATOM 257 N PRO A 19 14.504 -9.796 -9.305 1.00 0.00 N ATOM 258 CA PRO A 19 14.705 -8.489 -8.695 1.00 0.00 C ATOM 259 C PRO A 19 13.897 -8.401 -7.392 1.00 0.00 C ATOM 260 O PRO A 19 12.820 -8.990 -7.307 1.00 0.00 O ATOM 261 CB PRO A 19 14.196 -7.478 -9.726 1.00 0.00 C ATOM 262 CG PRO A 19 13.135 -8.259 -10.502 1.00 0.00 C ATOM 263 CD PRO A 19 13.687 -9.684 -10.502 1.00 0.00 C ATOM 0 HA PRO A 19 15.748 -8.301 -8.440 1.00 0.00 H new ATOM 0 HB2 PRO A 19 13.773 -6.595 -9.247 1.00 0.00 H new ATOM 0 HB3 PRO A 19 14.998 -7.133 -10.379 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.160 -8.204 -10.018 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.011 -7.874 -11.514 1.00 0.00 H new ATOM 0 HD2 PRO A 19 12.879 -10.416 -10.493 1.00 0.00 H new ATOM 0 HD3 PRO A 19 14.279 -9.873 -11.398 1.00 0.00 H new ATOM 271 N PRO A 20 14.389 -7.682 -6.372 1.00 0.00 N ATOM 272 CA PRO A 20 13.682 -7.519 -5.114 1.00 0.00 C ATOM 273 C PRO A 20 12.489 -6.589 -5.330 1.00 0.00 C ATOM 274 O PRO A 20 12.652 -5.476 -5.827 1.00 0.00 O ATOM 275 CB PRO A 20 14.709 -6.925 -4.147 1.00 0.00 C ATOM 276 CG PRO A 20 15.650 -6.143 -5.064 1.00 0.00 C ATOM 277 CD PRO A 20 15.653 -6.965 -6.354 1.00 0.00 C ATOM 0 HA PRO A 20 13.284 -8.453 -4.717 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.237 -6.277 -3.409 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.239 -7.702 -3.597 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.292 -5.128 -5.235 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.650 -6.061 -4.638 1.00 0.00 H new ATOM 0 HD2 PRO A 20 15.749 -6.320 -7.228 1.00 0.00 H new ATOM 0 HD3 PRO A 20 16.495 -7.657 -6.374 1.00 0.00 H new ATOM 285 N GLN A 21 11.292 -7.050 -4.951 1.00 0.00 N ATOM 286 CA GLN A 21 10.055 -6.309 -5.082 1.00 0.00 C ATOM 287 C GLN A 21 9.625 -5.799 -3.705 1.00 0.00 C ATOM 288 O GLN A 21 9.954 -6.410 -2.690 1.00 0.00 O ATOM 289 CB GLN A 21 8.975 -7.185 -5.735 1.00 0.00 C ATOM 290 CG GLN A 21 8.590 -8.473 -4.991 1.00 0.00 C ATOM 291 CD GLN A 21 9.110 -9.765 -5.625 1.00 0.00 C ATOM 292 OE1 GLN A 21 8.411 -10.775 -5.611 1.00 0.00 O ATOM 293 NE2 GLN A 21 10.322 -9.764 -6.182 1.00 0.00 N ATOM 0 H GLN A 21 11.165 -7.973 -4.536 1.00 0.00 H new ATOM 0 HA GLN A 21 10.204 -5.447 -5.733 1.00 0.00 H new ATOM 0 HB2 GLN A 21 8.076 -6.581 -5.859 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.316 -7.458 -6.734 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.965 -8.411 -3.969 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.503 -8.528 -4.929 1.00 0.00 H new ATOM 0 HE21 GLN A 21 10.883 -8.912 -6.181 1.00 0.00 H new ATOM 0 HE22 GLN A 21 10.688 -10.615 -6.609 1.00 0.00 H new ATOM 302 N CYS A 22 8.908 -4.670 -3.686 1.00 0.00 N ATOM 303 CA CYS A 22 8.441 -3.987 -2.490 1.00 0.00 C ATOM 304 C CYS A 22 6.943 -3.738 -2.590 1.00 0.00 C ATOM 305 O CYS A 22 6.414 -3.505 -3.677 1.00 0.00 O ATOM 306 CB CYS A 22 9.165 -2.654 -2.309 1.00 0.00 C ATOM 307 SG CYS A 22 10.950 -2.724 -2.019 1.00 0.00 S ATOM 0 H CYS A 22 8.629 -4.193 -4.543 1.00 0.00 H new ATOM 0 HA CYS A 22 8.653 -4.621 -1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.989 -2.049 -3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.706 -2.130 -1.471 1.00 0.00 H new ATOM 312 N GLN A 23 6.279 -3.804 -1.434 1.00 0.00 N ATOM 313 CA GLN A 23 4.836 -3.783 -1.288 1.00 0.00 C ATOM 314 C GLN A 23 4.499 -3.152 0.067 1.00 0.00 C ATOM 315 O GLN A 23 5.372 -3.062 0.926 1.00 0.00 O ATOM 316 CB GLN A 23 4.370 -5.242 -1.373 1.00 0.00 C ATOM 317 CG GLN A 23 2.852 -5.382 -1.476 1.00 0.00 C ATOM 318 CD GLN A 23 2.434 -6.845 -1.591 1.00 0.00 C ATOM 319 OE1 GLN A 23 1.642 -7.332 -0.788 1.00 0.00 O ATOM 320 NE2 GLN A 23 2.969 -7.556 -2.586 1.00 0.00 N ATOM 0 H GLN A 23 6.762 -3.877 -0.538 1.00 0.00 H new ATOM 0 HA GLN A 23 4.337 -3.196 -2.059 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.832 -5.715 -2.240 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.720 -5.781 -0.492 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.384 -4.936 -0.598 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.492 -4.830 -2.344 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.623 -7.116 -3.233 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.723 -8.539 -2.699 1.00 0.00 H new ATOM 329 N CYS A 24 3.242 -2.736 0.269 1.00 0.00 N ATOM 330 CA CYS A 24 2.742 -2.278 1.561 1.00 0.00 C ATOM 331 C CYS A 24 1.804 -3.312 2.153 1.00 0.00 C ATOM 332 O CYS A 24 1.028 -3.941 1.435 1.00 0.00 O ATOM 333 CB CYS A 24 2.057 -0.923 1.433 1.00 0.00 C ATOM 334 SG CYS A 24 3.252 0.401 1.145 1.00 0.00 S ATOM 0 H CYS A 24 2.541 -2.710 -0.471 1.00 0.00 H new ATOM 0 HA CYS A 24 3.588 -2.154 2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.341 -0.953 0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.492 -0.713 2.341 1.00 0.00 H new ATOM 339 N THR A 25 1.898 -3.479 3.475 1.00 0.00 N ATOM 340 CA THR A 25 1.192 -4.540 4.186 1.00 0.00 C ATOM 341 C THR A 25 0.028 -3.984 5.009 1.00 0.00 C ATOM 342 O THR A 25 -0.812 -4.749 5.481 1.00 0.00 O ATOM 343 CB THR A 25 2.193 -5.344 5.024 1.00 0.00 C ATOM 344 OG1 THR A 25 1.554 -6.426 5.668 1.00 0.00 O ATOM 345 CG2 THR A 25 2.882 -4.464 6.064 1.00 0.00 C ATOM 0 H THR A 25 2.465 -2.883 4.078 1.00 0.00 H new ATOM 0 HA THR A 25 0.739 -5.222 3.466 1.00 0.00 H new ATOM 0 HB THR A 25 2.949 -5.731 4.341 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.584 -6.285 5.660 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.585 -5.065 6.641 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.419 -3.660 5.562 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.134 -4.038 6.733 1.00 0.00 H new ATOM 353 N ASP A 26 -0.035 -2.656 5.173 1.00 0.00 N ATOM 354 CA ASP A 26 -1.027 -1.992 5.990 1.00 0.00 C ATOM 355 C ASP A 26 -2.428 -2.241 5.436 1.00 0.00 C ATOM 356 O ASP A 26 -2.614 -2.335 4.224 1.00 0.00 O ATOM 357 CB ASP A 26 -0.741 -0.484 6.030 1.00 0.00 C ATOM 358 CG ASP A 26 0.741 -0.138 6.129 1.00 0.00 C ATOM 359 OD1 ASP A 26 1.231 0.172 7.210 1.00 0.00 O ATOM 360 OD2 ASP A 26 1.431 -0.210 4.957 1.00 0.00 O ATOM 0 H ASP A 26 0.619 -2.012 4.728 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.976 -2.396 7.001 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.153 -0.022 5.132 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -1.264 -0.048 6.881 1.00 0.00 H new ATOM 366 N VAL A 27 -3.412 -2.320 6.331 1.00 0.00 N ATOM 367 CA VAL A 27 -4.819 -2.434 5.988 1.00 0.00 C ATOM 368 C VAL A 27 -5.464 -1.106 6.382 1.00 0.00 C ATOM 369 O VAL A 27 -5.279 -0.650 7.510 1.00 0.00 O ATOM 370 CB VAL A 27 -5.420 -3.656 6.703 1.00 0.00 C ATOM 371 CG1 VAL A 27 -6.930 -3.745 6.472 1.00 0.00 C ATOM 372 CG2 VAL A 27 -4.784 -4.948 6.173 1.00 0.00 C ATOM 0 H VAL A 27 -3.243 -2.306 7.337 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.992 -2.604 4.925 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.219 -3.539 7.768 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.326 -4.619 6.990 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.411 -2.846 6.857 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.130 -3.834 5.404 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -5.218 -5.805 6.688 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.972 -5.034 5.103 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.709 -4.924 6.352 1.00 0.00 H new ATOM 382 N ARG A 28 -6.157 -0.460 5.436 1.00 0.00 N ATOM 383 CA ARG A 28 -6.685 0.892 5.593 1.00 0.00 C ATOM 384 C ARG A 28 -8.045 1.049 4.900 1.00 0.00 C ATOM 385 O ARG A 28 -8.656 0.055 4.504 1.00 0.00 O ATOM 386 CB ARG A 28 -5.626 1.943 5.205 1.00 0.00 C ATOM 387 CG ARG A 28 -5.533 2.313 3.720 1.00 0.00 C ATOM 388 CD ARG A 28 -5.446 1.098 2.801 1.00 0.00 C ATOM 389 NE ARG A 28 -4.193 0.360 2.973 1.00 0.00 N ATOM 390 CZ ARG A 28 -3.020 0.709 2.423 1.00 0.00 C ATOM 391 NH1 ARG A 28 -2.894 1.841 1.716 1.00 0.00 N ATOM 392 NH2 ARG A 28 -1.963 -0.089 2.591 1.00 0.00 N ATOM 0 H ARG A 28 -6.367 -0.873 4.527 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.896 1.077 6.646 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.827 2.853 5.770 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.651 1.577 5.526 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.405 2.907 3.445 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.657 2.942 3.563 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.287 0.434 3.000 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.535 1.422 1.764 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.213 -0.479 3.552 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.699 2.455 1.588 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.994 2.089 1.306 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.054 -0.950 3.131 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.064 0.162 2.179 1.00 0.00 H new ATOM 406 N GLU A 29 -8.504 2.296 4.724 1.00 0.00 N ATOM 407 CA GLU A 29 -9.604 2.635 3.834 1.00 0.00 C ATOM 408 C GLU A 29 -9.110 2.488 2.385 1.00 0.00 C ATOM 409 O GLU A 29 -8.406 1.531 2.077 1.00 0.00 O ATOM 410 CB GLU A 29 -10.109 4.046 4.188 1.00 0.00 C ATOM 411 CG GLU A 29 -11.570 4.238 3.762 1.00 0.00 C ATOM 412 CD GLU A 29 -12.117 5.619 4.117 1.00 0.00 C ATOM 413 OE1 GLU A 29 -11.344 6.547 4.342 1.00 0.00 O ATOM 414 OE2 GLU A 29 -13.476 5.723 4.157 1.00 0.00 O ATOM 0 H GLU A 29 -8.110 3.104 5.207 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.457 1.966 3.949 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.017 4.209 5.262 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.484 4.792 3.697 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.652 4.086 2.686 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.185 3.475 4.239 1.00 0.00 H new ATOM 422 N LYS A 30 -9.430 3.418 1.479 1.00 0.00 N ATOM 423 CA LYS A 30 -9.005 3.311 0.092 1.00 0.00 C ATOM 424 C LYS A 30 -7.485 3.346 -0.054 1.00 0.00 C ATOM 425 O LYS A 30 -6.768 3.863 0.802 1.00 0.00 O ATOM 426 CB LYS A 30 -9.658 4.397 -0.767 1.00 0.00 C ATOM 427 CG LYS A 30 -9.479 5.819 -0.210 1.00 0.00 C ATOM 428 CD LYS A 30 -9.849 6.890 -1.244 1.00 0.00 C ATOM 429 CE LYS A 30 -11.343 6.882 -1.588 1.00 0.00 C ATOM 430 NZ LYS A 30 -11.692 7.993 -2.490 1.00 0.00 N ATOM 0 H LYS A 30 -9.982 4.250 1.688 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.339 2.337 -0.267 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.237 4.355 -1.772 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.723 4.184 -0.858 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.100 5.942 0.678 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.444 5.959 0.103 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.573 7.872 -0.860 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.269 6.729 -2.153 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.605 5.934 -2.058 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.929 6.957 -0.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.709 7.960 -2.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.464 8.898 -2.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.150 7.907 -3.373 1.00 0.00 H new ATOM 444 N CYS A 31 -7.012 2.793 -1.172 1.00 0.00 N ATOM 445 CA CYS A 31 -5.613 2.800 -1.543 1.00 0.00 C ATOM 446 C CYS A 31 -5.209 4.186 -2.049 1.00 0.00 C ATOM 447 O CYS A 31 -6.059 5.036 -2.315 1.00 0.00 O ATOM 448 CB CYS A 31 -5.354 1.726 -2.599 1.00 0.00 C ATOM 449 SG CYS A 31 -5.669 0.022 -2.062 1.00 0.00 S ATOM 0 H CYS A 31 -7.609 2.321 -1.851 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.004 2.573 -0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.976 1.937 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.316 1.802 -2.924 1.00 0.00 H new ATOM 454 N HIS A 32 -3.896 4.413 -2.161 1.00 0.00 N ATOM 455 CA HIS A 32 -3.327 5.709 -2.488 1.00 0.00 C ATOM 456 C HIS A 32 -3.194 5.938 -3.994 1.00 0.00 C ATOM 457 O HIS A 32 -3.383 5.031 -4.800 1.00 0.00 O ATOM 458 CB HIS A 32 -1.992 5.904 -1.768 1.00 0.00 C ATOM 459 CG HIS A 32 -0.986 4.799 -1.948 1.00 0.00 C ATOM 460 ND1 HIS A 32 -0.216 4.672 -3.086 1.00 0.00 N ATOM 461 CD2 HIS A 32 -0.638 3.788 -1.093 1.00 0.00 C ATOM 462 CE1 HIS A 32 0.582 3.617 -2.891 1.00 0.00 C ATOM 463 NE2 HIS A 32 0.361 3.047 -1.695 1.00 0.00 N ATOM 0 H HIS A 32 -3.195 3.685 -2.023 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.026 6.466 -2.132 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.546 6.836 -2.114 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.189 6.021 -0.702 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.068 3.602 -0.120 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.312 3.267 -3.605 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.835 2.231 -1.309 1.00 0.00 H new ATOM 472 N SER A 33 -2.850 7.181 -4.350 1.00 0.00 N ATOM 473 CA SER A 33 -2.762 7.666 -5.724 1.00 0.00 C ATOM 474 C SER A 33 -1.684 6.950 -6.547 1.00 0.00 C ATOM 475 O SER A 33 -1.796 6.887 -7.770 1.00 0.00 O ATOM 476 CB SER A 33 -2.548 9.180 -5.718 1.00 0.00 C ATOM 477 OG SER A 33 -2.676 9.711 -7.021 1.00 0.00 O ATOM 0 H SER A 33 -2.618 7.898 -3.663 1.00 0.00 H new ATOM 0 HA SER A 33 -3.706 7.435 -6.217 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.274 9.652 -5.056 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.559 9.410 -5.322 1.00 0.00 H new ATOM 0 HG SER A 33 -2.537 10.681 -6.994 1.00 0.00 H new ATOM 483 N ALA A 34 -0.667 6.391 -5.880 1.00 0.00 N ATOM 484 CA ALA A 34 0.419 5.644 -6.512 1.00 0.00 C ATOM 485 C ALA A 34 0.231 4.140 -6.312 1.00 0.00 C ATOM 486 O ALA A 34 1.206 3.405 -6.173 1.00 0.00 O ATOM 487 CB ALA A 34 1.757 6.091 -5.917 1.00 0.00 C ATOM 0 H ALA A 34 -0.577 6.448 -4.866 1.00 0.00 H new ATOM 0 HA ALA A 34 0.410 5.847 -7.583 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.568 5.535 -6.387 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.897 7.157 -6.096 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.760 5.900 -4.844 1.00 0.00 H new ATOM 493 N CYS A 35 -1.029 3.691 -6.306 1.00 0.00 N ATOM 494 CA CYS A 35 -1.404 2.290 -6.232 1.00 0.00 C ATOM 495 C CYS A 35 -2.201 1.939 -7.489 1.00 0.00 C ATOM 496 O CYS A 35 -3.182 2.613 -7.797 1.00 0.00 O ATOM 497 CB CYS A 35 -2.221 2.029 -4.959 1.00 0.00 C ATOM 498 SG CYS A 35 -2.333 0.274 -4.543 1.00 0.00 S ATOM 0 H CYS A 35 -1.833 4.317 -6.354 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.516 1.659 -6.183 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.768 2.567 -4.126 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.226 2.431 -5.089 1.00 0.00 H new ATOM 503 N LYS A 36 -1.780 0.890 -8.208 1.00 0.00 N ATOM 504 CA LYS A 36 -2.428 0.398 -9.420 1.00 0.00 C ATOM 505 C LYS A 36 -3.177 -0.898 -9.120 1.00 0.00 C ATOM 506 O LYS A 36 -4.284 -1.092 -9.619 1.00 0.00 O ATOM 507 CB LYS A 36 -1.380 0.177 -10.523 1.00 0.00 C ATOM 508 CG LYS A 36 -1.215 1.395 -11.442 1.00 0.00 C ATOM 509 CD LYS A 36 -2.368 1.486 -12.457 1.00 0.00 C ATOM 510 CE LYS A 36 -2.098 2.529 -13.548 1.00 0.00 C ATOM 511 NZ LYS A 36 -2.083 3.902 -13.014 1.00 0.00 N ATOM 0 H LYS A 36 -0.955 0.348 -7.951 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.146 1.140 -9.770 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -0.420 -0.058 -10.063 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.667 -0.688 -11.122 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.182 2.305 -10.842 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.265 1.328 -11.972 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.521 0.511 -12.919 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.291 1.739 -11.935 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.141 2.315 -14.023 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.862 2.450 -14.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.897 4.573 -13.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -3.005 4.117 -12.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -1.336 3.987 -12.295 1.00 0.00 H new ATOM 525 N SER A 37 -2.590 -1.763 -8.284 1.00 0.00 N ATOM 526 CA SER A 37 -3.221 -2.985 -7.811 1.00 0.00 C ATOM 527 C SER A 37 -3.618 -2.779 -6.355 1.00 0.00 C ATOM 528 O SER A 37 -2.763 -2.627 -5.489 1.00 0.00 O ATOM 529 CB SER A 37 -2.272 -4.175 -7.952 1.00 0.00 C ATOM 530 OG SER A 37 -2.938 -5.377 -7.624 1.00 0.00 O ATOM 0 H SER A 37 -1.649 -1.625 -7.916 1.00 0.00 H new ATOM 0 HA SER A 37 -4.105 -3.204 -8.410 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.894 -4.228 -8.973 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.409 -4.040 -7.299 1.00 0.00 H new ATOM 0 HG SER A 37 -2.319 -6.131 -7.720 1.00 0.00 H new ATOM 536 N CYS A 38 -4.929 -2.771 -6.118 1.00 0.00 N ATOM 537 CA CYS A 38 -5.570 -2.572 -4.826 1.00 0.00 C ATOM 538 C CYS A 38 -6.566 -3.716 -4.633 1.00 0.00 C ATOM 539 O CYS A 38 -7.241 -4.109 -5.583 1.00 0.00 O ATOM 540 CB CYS A 38 -6.260 -1.201 -4.824 1.00 0.00 C ATOM 541 SG CYS A 38 -7.130 -0.704 -3.309 1.00 0.00 S ATOM 0 H CYS A 38 -5.607 -2.911 -6.867 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.855 -2.581 -4.003 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.506 -0.445 -5.043 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.977 -1.184 -5.645 1.00 0.00 H new ATOM 546 N LEU A 39 -6.621 -4.274 -3.420 1.00 0.00 N ATOM 547 CA LEU A 39 -7.428 -5.445 -3.088 1.00 0.00 C ATOM 548 C LEU A 39 -7.986 -5.269 -1.678 1.00 0.00 C ATOM 549 O LEU A 39 -7.386 -4.576 -0.859 1.00 0.00 O ATOM 550 CB LEU A 39 -6.570 -6.720 -3.191 1.00 0.00 C ATOM 551 CG LEU A 39 -7.195 -7.824 -4.061 1.00 0.00 C ATOM 552 CD1 LEU A 39 -6.218 -8.998 -4.199 1.00 0.00 C ATOM 553 CD2 LEU A 39 -8.524 -8.345 -3.501 1.00 0.00 C ATOM 0 H LEU A 39 -6.092 -3.914 -2.626 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.257 -5.545 -3.789 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -5.594 -6.457 -3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.400 -7.114 -2.189 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.399 -7.376 -5.033 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.668 -9.775 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.296 -8.651 -4.667 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.994 -9.403 -3.212 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.916 -9.122 -4.158 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.362 -8.759 -2.506 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -9.240 -7.525 -3.441 1.00 0.00 H new ATOM 565 N CYS A 40 -9.143 -5.881 -1.403 1.00 0.00 N ATOM 566 CA CYS A 40 -9.874 -5.707 -0.159 1.00 0.00 C ATOM 567 C CYS A 40 -10.405 -7.045 0.338 1.00 0.00 C ATOM 568 O CYS A 40 -10.567 -7.977 -0.450 1.00 0.00 O ATOM 569 CB CYS A 40 -11.029 -4.720 -0.374 1.00 0.00 C ATOM 570 SG CYS A 40 -10.662 -3.230 -1.349 1.00 0.00 S ATOM 0 H CYS A 40 -9.599 -6.520 -2.054 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.199 -5.306 0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.845 -5.253 -0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.393 -4.405 0.604 1.00 0.00 H new ATOM 575 N THR A 41 -10.668 -7.133 1.648 1.00 0.00 N ATOM 576 CA THR A 41 -11.218 -8.334 2.259 1.00 0.00 C ATOM 577 C THR A 41 -12.743 -8.252 2.285 1.00 0.00 C ATOM 578 O THR A 41 -13.309 -7.161 2.341 1.00 0.00 O ATOM 579 CB THR A 41 -10.606 -8.580 3.646 1.00 0.00 C ATOM 580 OG1 THR A 41 -11.009 -9.850 4.113 1.00 0.00 O ATOM 581 CG2 THR A 41 -10.996 -7.526 4.685 1.00 0.00 C ATOM 0 H THR A 41 -10.503 -6.372 2.307 1.00 0.00 H new ATOM 0 HA THR A 41 -10.950 -9.201 1.655 1.00 0.00 H new ATOM 0 HB THR A 41 -9.525 -8.522 3.523 1.00 0.00 H new ATOM 0 HG1 THR A 41 -11.520 -9.746 4.943 1.00 0.00 H new ATOM 0 HG21 THR A 41 -10.527 -7.765 5.639 1.00 0.00 H new ATOM 0 HG22 THR A 41 -10.660 -6.544 4.351 1.00 0.00 H new ATOM 0 HG23 THR A 41 -12.079 -7.517 4.805 1.00 0.00 H new ATOM 589 N ARG A 42 -13.397 -9.418 2.253 1.00 0.00 N ATOM 590 CA ARG A 42 -14.841 -9.559 2.330 1.00 0.00 C ATOM 591 C ARG A 42 -15.301 -9.880 3.759 1.00 0.00 C ATOM 592 O ARG A 42 -16.422 -10.347 3.951 1.00 0.00 O ATOM 593 CB ARG A 42 -15.299 -10.598 1.298 1.00 0.00 C ATOM 594 CG ARG A 42 -14.720 -11.996 1.531 1.00 0.00 C ATOM 595 CD ARG A 42 -15.274 -12.969 0.485 1.00 0.00 C ATOM 596 NE ARG A 42 -14.730 -14.325 0.653 1.00 0.00 N ATOM 597 CZ ARG A 42 -13.527 -14.744 0.222 1.00 0.00 C ATOM 598 NH1 ARG A 42 -12.674 -13.896 -0.371 1.00 0.00 N ATOM 599 NH2 ARG A 42 -13.177 -16.027 0.383 1.00 0.00 N ATOM 0 H ARG A 42 -12.914 -10.313 2.170 1.00 0.00 H new ATOM 0 HA ARG A 42 -15.317 -8.610 2.083 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.387 -10.658 1.315 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -15.014 -10.258 0.302 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -13.632 -11.964 1.471 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -14.973 -12.342 2.533 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -16.361 -13.002 0.560 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -15.035 -12.603 -0.513 1.00 0.00 H new ATOM 0 HE ARG A 42 -15.315 -15.006 1.138 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.934 -12.918 -0.500 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -11.765 -14.229 -0.693 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -13.821 -16.679 0.830 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -12.266 -16.352 0.058 1.00 0.00 H new ATOM 613 N SER A 43 -14.454 -9.607 4.762 1.00 0.00 N ATOM 614 CA SER A 43 -14.806 -9.667 6.167 1.00 0.00 C ATOM 615 C SER A 43 -15.783 -8.544 6.525 1.00 0.00 C ATOM 616 O SER A 43 -16.120 -7.712 5.684 1.00 0.00 O ATOM 617 CB SER A 43 -13.526 -9.538 6.997 1.00 0.00 C ATOM 618 OG SER A 43 -12.559 -10.474 6.570 1.00 0.00 O ATOM 0 H SER A 43 -13.484 -9.333 4.603 1.00 0.00 H new ATOM 0 HA SER A 43 -15.294 -10.618 6.381 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.127 -8.528 6.905 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.753 -9.697 8.051 1.00 0.00 H new ATOM 0 HG SER A 43 -11.747 -10.376 7.110 1.00 0.00 H new ATOM 624 N PHE A 44 -16.212 -8.513 7.791 1.00 0.00 N ATOM 625 CA PHE A 44 -17.059 -7.465 8.339 1.00 0.00 C ATOM 626 C PHE A 44 -16.367 -6.842 9.557 1.00 0.00 C ATOM 627 O PHE A 44 -16.161 -7.548 10.544 1.00 0.00 O ATOM 628 CB PHE A 44 -18.421 -8.047 8.729 1.00 0.00 C ATOM 629 CG PHE A 44 -19.354 -7.011 9.327 1.00 0.00 C ATOM 630 CD1 PHE A 44 -19.955 -6.044 8.498 1.00 0.00 C ATOM 631 CD2 PHE A 44 -19.597 -6.991 10.713 1.00 0.00 C ATOM 632 CE1 PHE A 44 -20.783 -5.054 9.056 1.00 0.00 C ATOM 633 CE2 PHE A 44 -20.432 -6.006 11.268 1.00 0.00 C ATOM 634 CZ PHE A 44 -21.022 -5.035 10.441 1.00 0.00 C ATOM 0 H PHE A 44 -15.972 -9.233 8.472 1.00 0.00 H new ATOM 0 HA PHE A 44 -17.220 -6.691 7.589 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -18.889 -8.485 7.848 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -18.274 -8.854 9.447 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -19.780 -6.063 7.432 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -19.141 -7.734 11.351 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -21.236 -4.308 8.420 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -20.620 -5.995 12.331 1.00 0.00 H new ATOM 0 HZ PHE A 44 -21.659 -4.275 10.869 1.00 0.00 H new ATOM 644 N PRO A 45 -16.017 -5.543 9.530 1.00 0.00 N ATOM 645 CA PRO A 45 -16.118 -4.633 8.395 1.00 0.00 C ATOM 646 C PRO A 45 -15.058 -4.983 7.334 1.00 0.00 C ATOM 647 O PRO A 45 -14.001 -5.504 7.686 1.00 0.00 O ATOM 648 CB PRO A 45 -15.875 -3.242 8.985 1.00 0.00 C ATOM 649 CG PRO A 45 -14.942 -3.520 10.163 1.00 0.00 C ATOM 650 CD PRO A 45 -15.462 -4.857 10.685 1.00 0.00 C ATOM 0 HA PRO A 45 -17.084 -4.694 7.894 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -15.417 -2.571 8.258 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.805 -2.774 9.309 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.900 -3.584 9.850 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -15.000 -2.738 10.920 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.659 -5.439 11.137 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.220 -4.709 11.454 1.00 0.00 H new ATOM 658 N PRO A 46 -15.317 -4.712 6.043 1.00 0.00 N ATOM 659 CA PRO A 46 -14.360 -4.910 4.962 1.00 0.00 C ATOM 660 C PRO A 46 -13.416 -3.706 4.862 1.00 0.00 C ATOM 661 O PRO A 46 -13.873 -2.569 4.758 1.00 0.00 O ATOM 662 CB PRO A 46 -15.218 -5.045 3.703 1.00 0.00 C ATOM 663 CG PRO A 46 -16.424 -4.153 4.000 1.00 0.00 C ATOM 664 CD PRO A 46 -16.606 -4.292 5.513 1.00 0.00 C ATOM 0 HA PRO A 46 -13.728 -5.785 5.116 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.682 -4.713 2.814 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -15.516 -6.079 3.528 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -16.239 -3.118 3.711 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -17.310 -4.482 3.457 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -16.919 -3.346 5.955 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -17.379 -5.024 5.746 1.00 0.00 H new ATOM 672 N GLN A 47 -12.100 -3.956 4.878 1.00 0.00 N ATOM 673 CA GLN A 47 -11.063 -2.956 4.673 1.00 0.00 C ATOM 674 C GLN A 47 -10.295 -3.293 3.396 1.00 0.00 C ATOM 675 O GLN A 47 -10.336 -4.430 2.923 1.00 0.00 O ATOM 676 CB GLN A 47 -10.098 -2.947 5.863 1.00 0.00 C ATOM 677 CG GLN A 47 -10.637 -2.197 7.086 1.00 0.00 C ATOM 678 CD GLN A 47 -11.829 -2.902 7.718 1.00 0.00 C ATOM 679 OE1 GLN A 47 -12.932 -2.363 7.739 1.00 0.00 O ATOM 680 NE2 GLN A 47 -11.608 -4.117 8.222 1.00 0.00 N ATOM 0 H GLN A 47 -11.724 -4.890 5.039 1.00 0.00 H new ATOM 0 HA GLN A 47 -11.521 -1.971 4.584 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.876 -3.976 6.147 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.157 -2.491 5.554 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.843 -2.096 7.826 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.928 -1.189 6.792 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.674 -4.524 8.181 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -12.374 -4.639 8.648 1.00 0.00 H new ATOM 689 N CYS A 48 -9.581 -2.298 2.857 1.00 0.00 N ATOM 690 CA CYS A 48 -8.797 -2.415 1.643 1.00 0.00 C ATOM 691 C CYS A 48 -7.304 -2.300 1.953 1.00 0.00 C ATOM 692 O CYS A 48 -6.907 -1.988 3.074 1.00 0.00 O ATOM 693 CB CYS A 48 -9.282 -1.373 0.636 1.00 0.00 C ATOM 694 SG CYS A 48 -10.930 -1.664 -0.056 1.00 0.00 S ATOM 0 H CYS A 48 -9.538 -1.367 3.272 1.00 0.00 H new ATOM 0 HA CYS A 48 -8.936 -3.399 1.195 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.278 -0.396 1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.566 -1.325 -0.184 1.00 0.00 H new ATOM 699 N ARG A 49 -6.476 -2.608 0.952 1.00 0.00 N ATOM 700 CA ARG A 49 -5.027 -2.677 1.054 1.00 0.00 C ATOM 701 C ARG A 49 -4.436 -2.548 -0.345 1.00 0.00 C ATOM 702 O ARG A 49 -5.018 -3.012 -1.324 1.00 0.00 O ATOM 703 CB ARG A 49 -4.623 -3.996 1.711 1.00 0.00 C ATOM 704 CG ARG A 49 -3.128 -4.317 1.568 1.00 0.00 C ATOM 705 CD ARG A 49 -2.768 -5.639 2.251 1.00 0.00 C ATOM 706 NE ARG A 49 -3.695 -6.738 1.928 1.00 0.00 N ATOM 707 CZ ARG A 49 -4.019 -7.206 0.708 1.00 0.00 C ATOM 708 NH1 ARG A 49 -3.413 -6.771 -0.404 1.00 0.00 N ATOM 709 NH2 ARG A 49 -4.987 -8.127 0.601 1.00 0.00 N ATOM 0 H ARG A 49 -6.815 -2.823 0.015 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.645 -1.865 1.673 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.879 -3.959 2.770 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -5.204 -4.806 1.270 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.866 -4.370 0.511 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.539 -3.510 2.003 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -1.759 -5.927 1.958 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -2.756 -5.490 3.331 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.143 -7.197 2.721 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.681 -6.063 -0.342 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.683 -7.147 -1.313 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.466 -8.463 1.437 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -5.245 -8.492 -0.316 1.00 0.00 H new ATOM 723 N CYS A 50 -3.259 -1.924 -0.416 1.00 0.00 N ATOM 724 CA CYS A 50 -2.526 -1.719 -1.657 1.00 0.00 C ATOM 725 C CYS A 50 -1.593 -2.908 -1.894 1.00 0.00 C ATOM 726 O CYS A 50 -0.769 -3.223 -1.037 1.00 0.00 O ATOM 727 CB CYS A 50 -1.759 -0.391 -1.606 1.00 0.00 C ATOM 728 SG CYS A 50 -0.861 -0.014 -3.135 1.00 0.00 S ATOM 0 H CYS A 50 -2.785 -1.543 0.402 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.221 -1.659 -2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.461 0.417 -1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.052 -0.421 -0.777 1.00 0.00 H new ATOM 733 N TYR A 51 -1.731 -3.558 -3.056 1.00 0.00 N ATOM 734 CA TYR A 51 -0.945 -4.710 -3.492 1.00 0.00 C ATOM 735 C TYR A 51 0.035 -4.305 -4.609 1.00 0.00 C ATOM 736 O TYR A 51 0.623 -5.171 -5.252 1.00 0.00 O ATOM 737 CB TYR A 51 -1.913 -5.805 -3.995 1.00 0.00 C ATOM 738 CG TYR A 51 -1.626 -7.241 -3.571 1.00 0.00 C ATOM 739 CD1 TYR A 51 -0.313 -7.747 -3.512 1.00 0.00 C ATOM 740 CD2 TYR A 51 -2.703 -8.093 -3.259 1.00 0.00 C ATOM 741 CE1 TYR A 51 -0.084 -9.082 -3.134 1.00 0.00 C ATOM 742 CE2 TYR A 51 -2.474 -9.423 -2.871 1.00 0.00 C ATOM 743 CZ TYR A 51 -1.162 -9.920 -2.811 1.00 0.00 C ATOM 744 OH TYR A 51 -0.940 -11.215 -2.444 1.00 0.00 O ATOM 0 H TYR A 51 -2.427 -3.279 -3.747 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.358 -5.091 -2.656 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.917 -5.548 -3.658 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.924 -5.771 -5.084 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.521 -7.107 -3.758 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -3.715 -7.720 -3.319 1.00 0.00 H new ATOM 0 HE1 TYR A 51 0.925 -9.464 -3.092 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.306 -10.063 -2.619 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.796 -11.652 -2.254 1.00 0.00 H new ATOM 754 N ASP A 52 0.198 -3.000 -4.871 1.00 0.00 N ATOM 755 CA ASP A 52 1.026 -2.511 -5.963 1.00 0.00 C ATOM 756 C ASP A 52 2.500 -2.809 -5.696 1.00 0.00 C ATOM 757 O ASP A 52 2.948 -2.796 -4.550 1.00 0.00 O ATOM 758 CB ASP A 52 0.790 -1.015 -6.185 1.00 0.00 C ATOM 759 CG ASP A 52 1.563 -0.506 -7.398 1.00 0.00 C ATOM 760 OD1 ASP A 52 1.368 -1.029 -8.492 1.00 0.00 O ATOM 761 OD2 ASP A 52 2.444 0.508 -7.172 1.00 0.00 O ATOM 0 H ASP A 52 -0.245 -2.260 -4.326 1.00 0.00 H new ATOM 0 HA ASP A 52 0.743 -3.033 -6.877 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -0.275 -0.830 -6.326 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.096 -0.461 -5.298 1.00 0.00 H new ATOM 767 N ILE A 53 3.235 -3.090 -6.776 1.00 0.00 N ATOM 768 CA ILE A 53 4.589 -3.610 -6.736 1.00 0.00 C ATOM 769 C ILE A 53 5.558 -2.505 -7.154 1.00 0.00 C ATOM 770 O ILE A 53 5.315 -1.802 -8.133 1.00 0.00 O ATOM 771 CB ILE A 53 4.683 -4.833 -7.663 1.00 0.00 C ATOM 772 CG1 ILE A 53 3.648 -5.921 -7.311 1.00 0.00 C ATOM 773 CG2 ILE A 53 6.104 -5.403 -7.635 1.00 0.00 C ATOM 774 CD1 ILE A 53 3.734 -6.440 -5.871 1.00 0.00 C ATOM 0 H ILE A 53 2.887 -2.955 -7.725 1.00 0.00 H new ATOM 0 HA ILE A 53 4.854 -3.929 -5.728 1.00 0.00 H new ATOM 0 HB ILE A 53 4.450 -4.497 -8.674 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.648 -5.521 -7.480 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.776 -6.761 -7.994 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.162 -6.269 -8.294 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.808 -4.642 -7.973 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.355 -5.704 -6.618 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.970 -7.201 -5.712 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.719 -6.873 -5.699 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.574 -5.615 -5.177 1.00 0.00 H new ATOM 786 N THR A 54 6.644 -2.348 -6.389 1.00 0.00 N ATOM 787 CA THR A 54 7.661 -1.323 -6.591 1.00 0.00 C ATOM 788 C THR A 54 9.046 -1.908 -6.290 1.00 0.00 C ATOM 789 O THR A 54 9.161 -3.087 -5.969 1.00 0.00 O ATOM 790 CB THR A 54 7.347 -0.116 -5.689 1.00 0.00 C ATOM 791 OG1 THR A 54 7.211 -0.527 -4.344 1.00 0.00 O ATOM 792 CG2 THR A 54 6.072 0.610 -6.121 1.00 0.00 C ATOM 0 H THR A 54 6.841 -2.951 -5.590 1.00 0.00 H new ATOM 0 HA THR A 54 7.659 -0.985 -7.627 1.00 0.00 H new ATOM 0 HB THR A 54 8.184 0.576 -5.785 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.889 -0.080 -3.795 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.891 1.454 -5.456 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.188 0.972 -7.143 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.228 -0.078 -6.073 1.00 0.00 H new ATOM 800 N ASP A 55 10.095 -1.081 -6.391 1.00 0.00 N ATOM 801 CA ASP A 55 11.451 -1.389 -5.939 1.00 0.00 C ATOM 802 C ASP A 55 11.805 -0.589 -4.676 1.00 0.00 C ATOM 803 O ASP A 55 12.880 -0.774 -4.108 1.00 0.00 O ATOM 804 CB ASP A 55 12.423 -1.068 -7.081 1.00 0.00 C ATOM 805 CG ASP A 55 13.857 -1.499 -6.778 1.00 0.00 C ATOM 806 OD1 ASP A 55 14.756 -0.661 -6.793 1.00 0.00 O ATOM 807 OD2 ASP A 55 14.042 -2.821 -6.503 1.00 0.00 O ATOM 0 H ASP A 55 10.017 -0.151 -6.803 1.00 0.00 H new ATOM 0 HA ASP A 55 11.522 -2.445 -5.679 1.00 0.00 H new ATOM 0 HB2 ASP A 55 12.084 -1.564 -7.990 1.00 0.00 H new ATOM 0 HB3 ASP A 55 12.405 0.004 -7.277 1.00 0.00 H new ATOM 813 N PHE A 56 10.911 0.315 -4.257 1.00 0.00 N ATOM 814 CA PHE A 56 11.133 1.327 -3.235 1.00 0.00 C ATOM 815 C PHE A 56 9.961 1.357 -2.252 1.00 0.00 C ATOM 816 O PHE A 56 9.061 0.522 -2.311 1.00 0.00 O ATOM 817 CB PHE A 56 11.312 2.682 -3.940 1.00 0.00 C ATOM 818 CG PHE A 56 10.182 3.046 -4.890 1.00 0.00 C ATOM 819 CD1 PHE A 56 9.066 3.761 -4.418 1.00 0.00 C ATOM 820 CD2 PHE A 56 10.236 2.652 -6.241 1.00 0.00 C ATOM 821 CE1 PHE A 56 7.990 4.041 -5.277 1.00 0.00 C ATOM 822 CE2 PHE A 56 9.158 2.929 -7.100 1.00 0.00 C ATOM 823 CZ PHE A 56 8.033 3.619 -6.616 1.00 0.00 C ATOM 0 H PHE A 56 9.969 0.357 -4.645 1.00 0.00 H new ATOM 0 HA PHE A 56 12.028 1.098 -2.657 1.00 0.00 H new ATOM 0 HB2 PHE A 56 11.402 3.463 -3.185 1.00 0.00 H new ATOM 0 HB3 PHE A 56 12.249 2.668 -4.497 1.00 0.00 H new ATOM 0 HD1 PHE A 56 9.036 4.096 -3.392 1.00 0.00 H new ATOM 0 HD2 PHE A 56 11.107 2.136 -6.618 1.00 0.00 H new ATOM 0 HE1 PHE A 56 7.130 4.580 -4.908 1.00 0.00 H new ATOM 0 HE2 PHE A 56 9.194 2.612 -8.132 1.00 0.00 H new ATOM 0 HZ PHE A 56 7.202 3.825 -7.274 1.00 0.00 H new ATOM 833 N CYS A 57 9.988 2.344 -1.352 1.00 0.00 N ATOM 834 CA CYS A 57 8.959 2.612 -0.354 1.00 0.00 C ATOM 835 C CYS A 57 8.424 4.028 -0.552 1.00 0.00 C ATOM 836 O CYS A 57 9.166 4.930 -0.937 1.00 0.00 O ATOM 837 CB CYS A 57 9.565 2.457 1.041 1.00 0.00 C ATOM 838 SG CYS A 57 8.494 2.925 2.426 1.00 0.00 S ATOM 0 H CYS A 57 10.763 3.005 -1.300 1.00 0.00 H new ATOM 0 HA CYS A 57 8.135 1.907 -0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.863 1.417 1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 57 10.473 3.058 1.090 1.00 0.00 H new ATOM 843 N TYR A 58 7.131 4.215 -0.277 1.00 0.00 N ATOM 844 CA TYR A 58 6.449 5.494 -0.363 1.00 0.00 C ATOM 845 C TYR A 58 6.787 6.323 0.881 1.00 0.00 C ATOM 846 O TYR A 58 7.206 5.756 1.890 1.00 0.00 O ATOM 847 CB TYR A 58 4.943 5.220 -0.450 1.00 0.00 C ATOM 848 CG TYR A 58 4.538 4.306 -1.587 1.00 0.00 C ATOM 849 CD1 TYR A 58 4.356 4.830 -2.880 1.00 0.00 C ATOM 850 CD2 TYR A 58 4.364 2.930 -1.356 1.00 0.00 C ATOM 851 CE1 TYR A 58 4.044 3.969 -3.946 1.00 0.00 C ATOM 852 CE2 TYR A 58 4.019 2.075 -2.416 1.00 0.00 C ATOM 853 CZ TYR A 58 3.857 2.596 -3.710 1.00 0.00 C ATOM 854 OH TYR A 58 3.491 1.776 -4.735 1.00 0.00 O ATOM 0 H TYR A 58 6.519 3.455 0.019 1.00 0.00 H new ATOM 0 HA TYR A 58 6.765 6.055 -1.243 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.611 4.779 0.490 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.419 6.170 -0.559 1.00 0.00 H new ATOM 0 HD1 TYR A 58 4.456 5.891 -3.053 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.496 2.530 -0.362 1.00 0.00 H new ATOM 0 HE1 TYR A 58 3.948 4.363 -4.947 1.00 0.00 H new ATOM 0 HE2 TYR A 58 3.879 1.019 -2.236 1.00 0.00 H new ATOM 0 HH TYR A 58 2.773 2.198 -5.251 1.00 0.00 H new ATOM 864 N PRO A 59 6.606 7.654 0.849 1.00 0.00 N ATOM 865 CA PRO A 59 6.800 8.496 2.021 1.00 0.00 C ATOM 866 C PRO A 59 5.855 8.076 3.150 1.00 0.00 C ATOM 867 O PRO A 59 4.855 7.399 2.912 1.00 0.00 O ATOM 868 CB PRO A 59 6.538 9.931 1.551 1.00 0.00 C ATOM 869 CG PRO A 59 5.633 9.743 0.336 1.00 0.00 C ATOM 870 CD PRO A 59 6.165 8.452 -0.281 1.00 0.00 C ATOM 0 HA PRO A 59 7.806 8.405 2.430 1.00 0.00 H new ATOM 0 HB2 PRO A 59 6.053 10.526 2.325 1.00 0.00 H new ATOM 0 HB3 PRO A 59 7.463 10.443 1.288 1.00 0.00 H new ATOM 0 HG2 PRO A 59 4.585 9.654 0.622 1.00 0.00 H new ATOM 0 HG3 PRO A 59 5.704 10.582 -0.356 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.391 7.937 -0.850 1.00 0.00 H new ATOM 0 HD3 PRO A 59 6.987 8.652 -0.969 1.00 0.00 H new ATOM 878 N SER A 60 6.191 8.456 4.389 1.00 0.00 N ATOM 879 CA SER A 60 5.423 8.085 5.558 1.00 0.00 C ATOM 880 C SER A 60 4.011 8.655 5.488 1.00 0.00 C ATOM 881 O SER A 60 3.809 9.801 5.088 1.00 0.00 O ATOM 882 CB SER A 60 6.132 8.515 6.842 1.00 0.00 C ATOM 883 OG SER A 60 6.877 9.706 6.675 1.00 0.00 O ATOM 0 H SER A 60 7.007 9.031 4.597 1.00 0.00 H new ATOM 0 HA SER A 60 5.342 6.998 5.574 1.00 0.00 H new ATOM 0 HB2 SER A 60 5.393 8.659 7.630 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.797 7.717 7.171 1.00 0.00 H new ATOM 0 HG SER A 60 7.310 9.942 7.522 1.00 0.00 H new ATOM 889 N CYS A 61 3.048 7.819 5.882 1.00 0.00 N ATOM 890 CA CYS A 61 1.631 8.161 5.946 1.00 0.00 C ATOM 891 C CYS A 61 1.253 8.511 7.384 1.00 0.00 C ATOM 892 O CYS A 61 2.116 8.600 8.258 1.00 0.00 O ATOM 893 CB CYS A 61 0.784 6.995 5.399 1.00 0.00 C ATOM 894 SG CYS A 61 -0.392 7.290 4.040 1.00 0.00 S ATOM 0 H CYS A 61 3.241 6.860 6.173 1.00 0.00 H new ATOM 0 HA CYS A 61 1.431 9.034 5.324 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.474 6.219 5.069 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.218 6.584 6.235 1.00 0.00 H new ATOM 899 N SER A 62 -0.050 8.700 7.615 1.00 0.00 N ATOM 900 CA SER A 62 -0.614 8.978 8.927 1.00 0.00 C ATOM 901 C SER A 62 -0.789 7.672 9.713 1.00 0.00 C ATOM 902 O SER A 62 0.177 6.877 9.733 1.00 0.00 O ATOM 903 CB SER A 62 -1.942 9.723 8.743 1.00 0.00 C ATOM 904 OG SER A 62 -1.759 10.846 7.904 1.00 0.00 O ATOM 905 OXT SER A 62 -1.887 7.483 10.281 1.00 0.00 O ATOM 0 H SER A 62 -0.751 8.662 6.875 1.00 0.00 H new ATOM 0 HA SER A 62 0.059 9.610 9.506 1.00 0.00 H new ATOM 0 HB2 SER A 62 -2.686 9.054 8.310 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.326 10.042 9.712 1.00 0.00 H new ATOM 0 HG SER A 62 -2.613 11.313 7.792 1.00 0.00 H new TER 911 SER A 62