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 54 THR OG1 : rot 94:sc= 2.01 USER MOD Set 1.2: A 58 TYR OH : rot 53:sc= 1.23 USER MOD Set 2.1: A 41 THR OG1 : rot -123:sc= 0.681 USER MOD Set 2.2: A 43 SER OG : rot 180:sc= 0.605 USER MOD Set 3.1: A 15 THR OG1 : rot 122:sc= 1.48 USER MOD Set 3.2: A 17 SER OG : rot 87:sc= 0.924 USER MOD Set 3.3: A 21 GLN : amide:sc= -1.78 X(o=0.62,f=0.64) USER MOD Single : A 1 THR N :NH3+ -123:sc= 0.12 (180deg=-0.291) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 49:sc= 0.384 USER MOD Single : A 4 THR OG1 : rot 180:sc=-0.00459 USER MOD Single : A 5 THR OG1 : rot 50:sc= 0.414 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00873 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.647 K(o=-0.65,f=-2.9!) 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= 0.0874 X(o=0.087,f=-0.13) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 SER OG : rot 180:sc= 0.0296 USER MOD Single : A 62 SER OG : rot -59:sc= 0.347 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.555 22.725 -8.457 1.00 0.00 N ATOM 2 CA THR A 1 4.718 21.264 -8.568 1.00 0.00 C ATOM 3 C THR A 1 3.438 20.539 -8.137 1.00 0.00 C ATOM 4 O THR A 1 2.507 21.175 -7.643 1.00 0.00 O ATOM 5 CB THR A 1 5.943 20.799 -7.768 1.00 0.00 C ATOM 6 OG1 THR A 1 5.823 21.231 -6.429 1.00 0.00 O ATOM 7 CG2 THR A 1 7.246 21.348 -8.362 1.00 0.00 C ATOM 0 H1 THR A 1 4.740 23.166 -9.381 1.00 0.00 H new ATOM 0 H2 THR A 1 3.584 22.944 -8.157 1.00 0.00 H new ATOM 0 H3 THR A 1 5.227 23.097 -7.755 1.00 0.00 H new ATOM 0 HA THR A 1 4.894 21.008 -9.613 1.00 0.00 H new ATOM 0 HB THR A 1 5.980 19.711 -7.813 1.00 0.00 H new ATOM 0 HG1 THR A 1 6.604 20.933 -5.918 1.00 0.00 H new ATOM 0 HG21 THR A 1 8.092 20.998 -7.770 1.00 0.00 H new ATOM 0 HG22 THR A 1 7.353 20.999 -9.389 1.00 0.00 H new ATOM 0 HG23 THR A 1 7.221 22.438 -8.350 1.00 0.00 H new ATOM 17 N LYS A 2 3.378 19.219 -8.354 1.00 0.00 N ATOM 18 CA LYS A 2 2.201 18.406 -8.074 1.00 0.00 C ATOM 19 C LYS A 2 2.037 18.210 -6.565 1.00 0.00 C ATOM 20 O LYS A 2 2.668 17.330 -5.983 1.00 0.00 O ATOM 21 CB LYS A 2 2.317 17.058 -8.796 1.00 0.00 C ATOM 22 CG LYS A 2 2.352 17.243 -10.318 1.00 0.00 C ATOM 23 CD LYS A 2 2.257 15.902 -11.057 1.00 0.00 C ATOM 24 CE LYS A 2 3.467 14.999 -10.785 1.00 0.00 C ATOM 25 NZ LYS A 2 3.418 13.776 -11.606 1.00 0.00 N ATOM 0 H LYS A 2 4.159 18.684 -8.734 1.00 0.00 H new ATOM 0 HA LYS A 2 1.314 18.920 -8.443 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.221 16.544 -8.469 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.474 16.423 -8.524 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.527 17.886 -10.625 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.274 17.750 -10.601 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.346 15.386 -10.753 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.177 16.085 -12.129 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.386 15.545 -10.997 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.493 14.730 -9.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.249 13.186 -11.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.552 13.244 -11.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.418 14.034 -12.613 1.00 0.00 H new ATOM 39 N SER A 3 1.191 19.041 -5.945 1.00 0.00 N ATOM 40 CA SER A 3 0.957 19.069 -4.510 1.00 0.00 C ATOM 41 C SER A 3 -0.483 18.638 -4.212 1.00 0.00 C ATOM 42 O SER A 3 -1.334 19.469 -3.897 1.00 0.00 O ATOM 43 CB SER A 3 1.268 20.481 -3.996 1.00 0.00 C ATOM 44 OG SER A 3 0.471 21.437 -4.665 1.00 0.00 O ATOM 0 H SER A 3 0.636 19.732 -6.451 1.00 0.00 H new ATOM 0 HA SER A 3 1.610 18.367 -3.992 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.084 20.533 -2.923 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.323 20.706 -4.150 1.00 0.00 H new ATOM 0 HG SER A 3 -0.465 21.148 -4.654 1.00 0.00 H new ATOM 50 N THR A 4 -0.750 17.331 -4.311 1.00 0.00 N ATOM 51 CA THR A 4 -2.046 16.732 -4.008 1.00 0.00 C ATOM 52 C THR A 4 -1.853 15.256 -3.644 1.00 0.00 C ATOM 53 O THR A 4 -0.752 14.737 -3.821 1.00 0.00 O ATOM 54 CB THR A 4 -3.010 16.930 -5.192 1.00 0.00 C ATOM 55 OG1 THR A 4 -4.320 16.571 -4.803 1.00 0.00 O ATOM 56 CG2 THR A 4 -2.597 16.126 -6.431 1.00 0.00 C ATOM 0 H THR A 4 -0.053 16.649 -4.611 1.00 0.00 H new ATOM 0 HA THR A 4 -2.497 17.226 -3.148 1.00 0.00 H new ATOM 0 HB THR A 4 -2.973 17.984 -5.467 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.932 16.699 -5.558 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.312 16.303 -7.235 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.604 16.439 -6.753 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.582 15.064 -6.187 1.00 0.00 H new ATOM 64 N THR A 5 -2.925 14.620 -3.134 1.00 0.00 N ATOM 65 CA THR A 5 -3.059 13.229 -2.695 1.00 0.00 C ATOM 66 C THR A 5 -1.785 12.400 -2.878 1.00 0.00 C ATOM 67 O THR A 5 -1.614 11.724 -3.892 1.00 0.00 O ATOM 68 CB THR A 5 -4.260 12.572 -3.396 1.00 0.00 C ATOM 69 OG1 THR A 5 -4.100 12.625 -4.799 1.00 0.00 O ATOM 70 CG2 THR A 5 -5.591 13.224 -3.006 1.00 0.00 C ATOM 0 H THR A 5 -3.803 15.123 -3.009 1.00 0.00 H new ATOM 0 HA THR A 5 -3.234 13.252 -1.619 1.00 0.00 H new ATOM 0 HB THR A 5 -4.290 11.533 -3.066 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.209 12.296 -5.039 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.407 12.724 -3.527 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.739 13.134 -1.930 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.575 14.278 -3.283 1.00 0.00 H new ATOM 78 N THR A 6 -0.882 12.481 -1.896 1.00 0.00 N ATOM 79 CA THR A 6 0.433 11.871 -1.964 1.00 0.00 C ATOM 80 C THR A 6 0.350 10.374 -1.668 1.00 0.00 C ATOM 81 O THR A 6 -0.486 9.931 -0.882 1.00 0.00 O ATOM 82 CB THR A 6 1.370 12.579 -0.980 1.00 0.00 C ATOM 83 OG1 THR A 6 0.808 12.581 0.317 1.00 0.00 O ATOM 84 CG2 THR A 6 1.650 14.022 -1.414 1.00 0.00 C ATOM 0 H THR A 6 -1.054 12.981 -1.023 1.00 0.00 H new ATOM 0 HA THR A 6 0.832 11.982 -2.972 1.00 0.00 H new ATOM 0 HB THR A 6 2.312 12.031 -0.971 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.417 13.035 0.937 1.00 0.00 H new ATOM 0 HG21 THR A 6 2.318 14.495 -0.694 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.119 14.022 -2.398 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.713 14.577 -1.459 1.00 0.00 H new ATOM 92 N ALA A 7 1.249 9.603 -2.287 1.00 0.00 N ATOM 93 CA ALA A 7 1.427 8.191 -1.998 1.00 0.00 C ATOM 94 C ALA A 7 1.909 8.018 -0.563 1.00 0.00 C ATOM 95 O ALA A 7 2.810 8.735 -0.135 1.00 0.00 O ATOM 96 CB ALA A 7 2.464 7.612 -2.959 1.00 0.00 C ATOM 0 H ALA A 7 1.877 9.953 -3.010 1.00 0.00 H new ATOM 0 HA ALA A 7 0.478 7.669 -2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.603 6.552 -2.748 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.118 7.736 -3.985 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.412 8.135 -2.830 1.00 0.00 H new ATOM 102 N CYS A 8 1.333 7.054 0.163 1.00 0.00 N ATOM 103 CA CYS A 8 1.848 6.658 1.460 1.00 0.00 C ATOM 104 C CYS A 8 1.432 5.245 1.828 1.00 0.00 C ATOM 105 O CYS A 8 0.556 4.645 1.211 1.00 0.00 O ATOM 106 CB CYS A 8 1.472 7.652 2.559 1.00 0.00 C ATOM 107 SG CYS A 8 -0.283 8.001 2.853 1.00 0.00 S ATOM 0 H CYS A 8 0.506 6.537 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 8 2.935 6.667 1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.898 7.288 3.494 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.964 8.598 2.332 1.00 0.00 H new ATOM 112 N CYS A 9 2.109 4.736 2.854 1.00 0.00 N ATOM 113 CA CYS A 9 1.989 3.391 3.385 1.00 0.00 C ATOM 114 C CYS A 9 2.721 3.342 4.724 1.00 0.00 C ATOM 115 O CYS A 9 3.621 4.144 4.954 1.00 0.00 O ATOM 116 CB CYS A 9 2.630 2.437 2.380 1.00 0.00 C ATOM 117 SG CYS A 9 2.945 0.751 2.946 1.00 0.00 S ATOM 0 H CYS A 9 2.797 5.290 3.364 1.00 0.00 H new ATOM 0 HA CYS A 9 0.949 3.105 3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.987 2.386 1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.577 2.870 2.057 1.00 0.00 H new ATOM 122 N ASP A 10 2.354 2.397 5.596 1.00 0.00 N ATOM 123 CA ASP A 10 2.990 2.215 6.894 1.00 0.00 C ATOM 124 C ASP A 10 3.900 0.990 6.802 1.00 0.00 C ATOM 125 O ASP A 10 5.121 1.129 6.839 1.00 0.00 O ATOM 126 CB ASP A 10 1.911 2.059 7.977 1.00 0.00 C ATOM 127 CG ASP A 10 2.490 1.837 9.374 1.00 0.00 C ATOM 128 OD1 ASP A 10 3.689 2.010 9.583 1.00 0.00 O ATOM 129 OD2 ASP A 10 1.595 1.446 10.325 1.00 0.00 O ATOM 0 H ASP A 10 1.600 1.734 5.414 1.00 0.00 H new ATOM 0 HA ASP A 10 3.594 3.080 7.168 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.284 2.951 7.988 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.266 1.219 7.720 1.00 0.00 H new ATOM 135 N PHE A 11 3.312 -0.201 6.663 1.00 0.00 N ATOM 136 CA PHE A 11 4.055 -1.444 6.560 1.00 0.00 C ATOM 137 C PHE A 11 4.468 -1.653 5.105 1.00 0.00 C ATOM 138 O PHE A 11 3.661 -2.112 4.298 1.00 0.00 O ATOM 139 CB PHE A 11 3.187 -2.605 7.050 1.00 0.00 C ATOM 140 CG PHE A 11 2.464 -2.404 8.371 1.00 0.00 C ATOM 141 CD1 PHE A 11 3.093 -1.749 9.448 1.00 0.00 C ATOM 142 CD2 PHE A 11 1.147 -2.879 8.520 1.00 0.00 C ATOM 143 CE1 PHE A 11 2.400 -1.554 10.655 1.00 0.00 C ATOM 144 CE2 PHE A 11 0.450 -2.671 9.722 1.00 0.00 C ATOM 145 CZ PHE A 11 1.075 -2.002 10.789 1.00 0.00 C ATOM 0 H PHE A 11 2.300 -0.323 6.619 1.00 0.00 H new ATOM 0 HA PHE A 11 4.949 -1.400 7.181 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.443 -2.821 6.284 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.819 -3.489 7.138 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.109 -1.396 9.346 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.670 -3.406 7.707 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.887 -1.058 11.482 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.565 -3.025 9.826 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.537 -1.833 11.710 1.00 0.00 H new ATOM 155 N CYS A 12 5.721 -1.315 4.785 1.00 0.00 N ATOM 156 CA CYS A 12 6.299 -1.471 3.454 1.00 0.00 C ATOM 157 C CYS A 12 7.475 -2.451 3.470 1.00 0.00 C ATOM 158 O CYS A 12 8.626 -2.019 3.419 1.00 0.00 O ATOM 159 CB CYS A 12 6.719 -0.116 2.862 1.00 0.00 C ATOM 160 SG CYS A 12 7.177 -0.260 1.109 1.00 0.00 S ATOM 0 H CYS A 12 6.373 -0.917 5.461 1.00 0.00 H new ATOM 0 HA CYS A 12 5.525 -1.889 2.810 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.900 0.596 2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.562 0.282 3.427 1.00 0.00 H new ATOM 165 N PRO A 13 7.226 -3.770 3.516 1.00 0.00 N ATOM 166 CA PRO A 13 8.274 -4.757 3.340 1.00 0.00 C ATOM 167 C PRO A 13 8.683 -4.839 1.865 1.00 0.00 C ATOM 168 O PRO A 13 7.939 -4.437 0.966 1.00 0.00 O ATOM 169 CB PRO A 13 7.677 -6.073 3.844 1.00 0.00 C ATOM 170 CG PRO A 13 6.189 -5.917 3.537 1.00 0.00 C ATOM 171 CD PRO A 13 5.944 -4.419 3.738 1.00 0.00 C ATOM 0 HA PRO A 13 9.182 -4.507 3.889 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.107 -6.933 3.331 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.856 -6.215 4.910 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.953 -6.230 2.520 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.575 -6.519 4.207 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.193 -4.049 3.040 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.572 -4.216 4.742 1.00 0.00 H new ATOM 179 N CYS A 14 9.887 -5.372 1.635 1.00 0.00 N ATOM 180 CA CYS A 14 10.423 -5.661 0.320 1.00 0.00 C ATOM 181 C CYS A 14 11.040 -7.054 0.341 1.00 0.00 C ATOM 182 O CYS A 14 11.418 -7.559 1.398 1.00 0.00 O ATOM 183 CB CYS A 14 11.480 -4.623 -0.070 1.00 0.00 C ATOM 184 SG CYS A 14 11.028 -2.872 0.097 1.00 0.00 S ATOM 0 H CYS A 14 10.528 -5.618 2.389 1.00 0.00 H new ATOM 0 HA CYS A 14 9.621 -5.620 -0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.368 -4.802 0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.761 -4.801 -1.108 1.00 0.00 H new ATOM 189 N THR A 15 11.144 -7.669 -0.839 1.00 0.00 N ATOM 190 CA THR A 15 11.737 -8.981 -1.008 1.00 0.00 C ATOM 191 C THR A 15 13.263 -8.874 -0.970 1.00 0.00 C ATOM 192 O THR A 15 13.822 -7.778 -1.001 1.00 0.00 O ATOM 193 CB THR A 15 11.247 -9.594 -2.327 1.00 0.00 C ATOM 194 OG1 THR A 15 11.697 -8.818 -3.415 1.00 0.00 O ATOM 195 CG2 THR A 15 9.718 -9.697 -2.371 1.00 0.00 C ATOM 0 H THR A 15 10.812 -7.257 -1.711 1.00 0.00 H new ATOM 0 HA THR A 15 11.431 -9.635 -0.192 1.00 0.00 H new ATOM 0 HB THR A 15 11.657 -10.602 -2.395 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.224 -9.379 -4.021 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.410 -10.136 -3.320 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.372 -10.326 -1.551 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.283 -8.702 -2.273 1.00 0.00 H new ATOM 203 N ARG A 16 13.927 -10.033 -0.909 1.00 0.00 N ATOM 204 CA ARG A 16 15.380 -10.160 -0.883 1.00 0.00 C ATOM 205 C ARG A 16 15.940 -10.714 -2.200 1.00 0.00 C ATOM 206 O ARG A 16 17.117 -11.060 -2.276 1.00 0.00 O ATOM 207 CB ARG A 16 15.776 -11.035 0.307 1.00 0.00 C ATOM 208 CG ARG A 16 15.248 -12.473 0.215 1.00 0.00 C ATOM 209 CD ARG A 16 15.667 -13.269 1.453 1.00 0.00 C ATOM 210 NE ARG A 16 15.100 -14.623 1.421 1.00 0.00 N ATOM 211 CZ ARG A 16 15.198 -15.523 2.413 1.00 0.00 C ATOM 212 NH1 ARG A 16 15.853 -15.227 3.545 1.00 0.00 N ATOM 213 NH2 ARG A 16 14.633 -16.729 2.267 1.00 0.00 N ATOM 0 H ARG A 16 13.449 -10.934 -0.876 1.00 0.00 H new ATOM 0 HA ARG A 16 15.816 -9.168 -0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 16 16.863 -11.060 0.383 1.00 0.00 H new ATOM 0 HB3 ARG A 16 15.403 -10.578 1.223 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.161 -12.465 0.129 1.00 0.00 H new ATOM 0 HG3 ARG A 16 15.635 -12.954 -0.684 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.754 -13.327 1.503 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.334 -12.752 2.353 1.00 0.00 H new ATOM 0 HE ARG A 16 14.593 -14.901 0.581 1.00 0.00 H new ATOM 0 HH11 ARG A 16 16.284 -14.310 3.660 1.00 0.00 H new ATOM 0 HH12 ARG A 16 15.920 -15.919 4.291 1.00 0.00 H new ATOM 0 HH21 ARG A 16 14.133 -16.957 1.408 1.00 0.00 H new ATOM 0 HH22 ARG A 16 14.702 -17.419 3.015 1.00 0.00 H new ATOM 227 N SER A 17 15.094 -10.802 -3.229 1.00 0.00 N ATOM 228 CA SER A 17 15.425 -11.294 -4.555 1.00 0.00 C ATOM 229 C SER A 17 16.278 -10.293 -5.338 1.00 0.00 C ATOM 230 O SER A 17 16.619 -9.220 -4.842 1.00 0.00 O ATOM 231 CB SER A 17 14.112 -11.599 -5.283 1.00 0.00 C ATOM 232 OG SER A 17 13.207 -10.531 -5.112 1.00 0.00 O ATOM 0 H SER A 17 14.118 -10.518 -3.150 1.00 0.00 H new ATOM 0 HA SER A 17 16.027 -12.199 -4.471 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.303 -11.758 -6.344 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.677 -12.521 -4.896 1.00 0.00 H new ATOM 0 HG SER A 17 13.362 -9.857 -5.806 1.00 0.00 H new ATOM 238 N ILE A 18 16.626 -10.681 -6.569 1.00 0.00 N ATOM 239 CA ILE A 18 17.482 -9.944 -7.484 1.00 0.00 C ATOM 240 C ILE A 18 16.769 -9.813 -8.839 1.00 0.00 C ATOM 241 O ILE A 18 16.742 -10.776 -9.602 1.00 0.00 O ATOM 242 CB ILE A 18 18.855 -10.651 -7.555 1.00 0.00 C ATOM 243 CG1 ILE A 18 19.877 -9.924 -8.448 1.00 0.00 C ATOM 244 CG2 ILE A 18 18.807 -12.128 -7.985 1.00 0.00 C ATOM 245 CD1 ILE A 18 20.195 -8.505 -7.970 1.00 0.00 C ATOM 0 H ILE A 18 16.299 -11.561 -6.967 1.00 0.00 H new ATOM 0 HA ILE A 18 17.672 -8.928 -7.139 1.00 0.00 H new ATOM 0 HB ILE A 18 19.181 -10.612 -6.516 1.00 0.00 H new ATOM 0 HG12 ILE A 18 20.799 -10.505 -8.480 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.492 -9.879 -9.467 1.00 0.00 H new ATOM 0 HG21 ILE A 18 19.818 -12.534 -8.004 1.00 0.00 H new ATOM 0 HG22 ILE A 18 18.202 -12.694 -7.276 1.00 0.00 H new ATOM 0 HG23 ILE A 18 18.367 -12.203 -8.979 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.921 -8.049 -8.643 1.00 0.00 H new ATOM 0 HD12 ILE A 18 19.282 -7.910 -7.964 1.00 0.00 H new ATOM 0 HD13 ILE A 18 20.609 -8.545 -6.962 1.00 0.00 H new ATOM 257 N PRO A 19 16.163 -8.656 -9.167 1.00 0.00 N ATOM 258 CA PRO A 19 16.044 -7.452 -8.354 1.00 0.00 C ATOM 259 C PRO A 19 14.992 -7.649 -7.252 1.00 0.00 C ATOM 260 O PRO A 19 14.087 -8.467 -7.417 1.00 0.00 O ATOM 261 CB PRO A 19 15.601 -6.365 -9.336 1.00 0.00 C ATOM 262 CG PRO A 19 14.751 -7.135 -10.344 1.00 0.00 C ATOM 263 CD PRO A 19 15.484 -8.473 -10.440 1.00 0.00 C ATOM 0 HA PRO A 19 16.976 -7.197 -7.850 1.00 0.00 H new ATOM 0 HB2 PRO A 19 15.027 -5.582 -8.839 1.00 0.00 H new ATOM 0 HB3 PRO A 19 16.453 -5.881 -9.813 1.00 0.00 H new ATOM 0 HG2 PRO A 19 13.724 -7.258 -9.999 1.00 0.00 H new ATOM 0 HG3 PRO A 19 14.705 -6.627 -11.308 1.00 0.00 H new ATOM 0 HD2 PRO A 19 14.784 -9.287 -10.629 1.00 0.00 H new ATOM 0 HD3 PRO A 19 16.197 -8.468 -11.264 1.00 0.00 H new ATOM 271 N PRO A 20 15.082 -6.905 -6.137 1.00 0.00 N ATOM 272 CA PRO A 20 14.083 -6.926 -5.083 1.00 0.00 C ATOM 273 C PRO A 20 12.912 -6.019 -5.464 1.00 0.00 C ATOM 274 O PRO A 20 13.113 -4.937 -6.015 1.00 0.00 O ATOM 275 CB PRO A 20 14.803 -6.404 -3.841 1.00 0.00 C ATOM 276 CG PRO A 20 15.801 -5.404 -4.424 1.00 0.00 C ATOM 277 CD PRO A 20 16.178 -6.018 -5.777 1.00 0.00 C ATOM 0 HA PRO A 20 13.671 -7.921 -4.913 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.114 -5.928 -3.144 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.304 -7.205 -3.297 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.356 -4.416 -4.542 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.673 -5.286 -3.780 1.00 0.00 H new ATOM 0 HD2 PRO A 20 16.316 -5.244 -6.531 1.00 0.00 H new ATOM 0 HD3 PRO A 20 17.117 -6.567 -5.708 1.00 0.00 H new ATOM 285 N GLN A 21 11.691 -6.464 -5.157 1.00 0.00 N ATOM 286 CA GLN A 21 10.461 -5.719 -5.331 1.00 0.00 C ATOM 287 C GLN A 21 9.954 -5.317 -3.950 1.00 0.00 C ATOM 288 O GLN A 21 10.035 -6.099 -3.005 1.00 0.00 O ATOM 289 CB GLN A 21 9.410 -6.547 -6.087 1.00 0.00 C ATOM 290 CG GLN A 21 9.312 -8.048 -5.769 1.00 0.00 C ATOM 291 CD GLN A 21 10.437 -8.929 -6.323 1.00 0.00 C ATOM 292 OE1 GLN A 21 10.611 -10.052 -5.857 1.00 0.00 O ATOM 293 NE2 GLN A 21 11.214 -8.445 -7.293 1.00 0.00 N ATOM 0 H GLN A 21 11.536 -7.393 -4.765 1.00 0.00 H new ATOM 0 HA GLN A 21 10.649 -4.830 -5.932 1.00 0.00 H new ATOM 0 HB2 GLN A 21 8.434 -6.101 -5.898 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.607 -6.443 -7.154 1.00 0.00 H new ATOM 0 HG2 GLN A 21 9.284 -8.168 -4.686 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.363 -8.420 -6.156 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.046 -7.509 -7.661 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.976 -9.011 -7.667 1.00 0.00 H new ATOM 302 N CYS A 22 9.420 -4.099 -3.851 1.00 0.00 N ATOM 303 CA CYS A 22 8.812 -3.555 -2.652 1.00 0.00 C ATOM 304 C CYS A 22 7.303 -3.498 -2.834 1.00 0.00 C ATOM 305 O CYS A 22 6.796 -3.263 -3.933 1.00 0.00 O ATOM 306 CB CYS A 22 9.365 -2.167 -2.357 1.00 0.00 C ATOM 307 SG CYS A 22 11.090 -2.111 -1.808 1.00 0.00 S ATOM 0 H CYS A 22 9.402 -3.447 -4.635 1.00 0.00 H new ATOM 0 HA CYS A 22 9.048 -4.200 -1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.269 -1.559 -3.256 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.744 -1.703 -1.591 1.00 0.00 H new ATOM 312 N GLN A 23 6.607 -3.744 -1.725 1.00 0.00 N ATOM 313 CA GLN A 23 5.170 -3.892 -1.647 1.00 0.00 C ATOM 314 C GLN A 23 4.691 -3.293 -0.330 1.00 0.00 C ATOM 315 O GLN A 23 5.504 -2.818 0.459 1.00 0.00 O ATOM 316 CB GLN A 23 4.837 -5.384 -1.734 1.00 0.00 C ATOM 317 CG GLN A 23 5.408 -6.198 -0.563 1.00 0.00 C ATOM 318 CD GLN A 23 5.169 -7.693 -0.749 1.00 0.00 C ATOM 319 OE1 GLN A 23 6.115 -8.460 -0.910 1.00 0.00 O ATOM 320 NE2 GLN A 23 3.903 -8.115 -0.723 1.00 0.00 N ATOM 0 H GLN A 23 7.060 -3.849 -0.817 1.00 0.00 H new ATOM 0 HA GLN A 23 4.669 -3.372 -2.464 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.754 -5.508 -1.761 1.00 0.00 H new ATOM 0 HB3 GLN A 23 5.227 -5.783 -2.670 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.478 -6.008 -0.475 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.948 -5.869 0.369 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.145 -7.446 -0.587 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.693 -9.106 -0.839 1.00 0.00 H new ATOM 329 N CYS A 24 3.379 -3.341 -0.078 1.00 0.00 N ATOM 330 CA CYS A 24 2.803 -2.885 1.175 1.00 0.00 C ATOM 331 C CYS A 24 1.777 -3.874 1.705 1.00 0.00 C ATOM 332 O CYS A 24 1.082 -4.536 0.938 1.00 0.00 O ATOM 333 CB CYS A 24 2.227 -1.478 1.014 1.00 0.00 C ATOM 334 SG CYS A 24 3.496 -0.207 1.224 1.00 0.00 S ATOM 0 H CYS A 24 2.693 -3.699 -0.742 1.00 0.00 H new ATOM 0 HA CYS A 24 3.594 -2.832 1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.775 -1.381 0.027 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.433 -1.324 1.745 1.00 0.00 H new ATOM 339 N THR A 25 1.713 -3.961 3.038 1.00 0.00 N ATOM 340 CA THR A 25 0.779 -4.793 3.782 1.00 0.00 C ATOM 341 C THR A 25 -0.071 -3.935 4.725 1.00 0.00 C ATOM 342 O THR A 25 -0.684 -4.464 5.650 1.00 0.00 O ATOM 343 CB THR A 25 1.560 -5.874 4.544 1.00 0.00 C ATOM 344 OG1 THR A 25 2.452 -5.292 5.471 1.00 0.00 O ATOM 345 CG2 THR A 25 2.359 -6.762 3.587 1.00 0.00 C ATOM 0 H THR A 25 2.337 -3.431 3.646 1.00 0.00 H new ATOM 0 HA THR A 25 0.094 -5.285 3.092 1.00 0.00 H new ATOM 0 HB THR A 25 0.827 -6.483 5.072 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.937 -5.999 5.946 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.900 -7.517 4.157 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.678 -7.252 2.891 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.068 -6.150 3.030 1.00 0.00 H new ATOM 353 N ASP A 26 -0.116 -2.616 4.489 1.00 0.00 N ATOM 354 CA ASP A 26 -0.968 -1.691 5.213 1.00 0.00 C ATOM 355 C ASP A 26 -2.406 -1.857 4.728 1.00 0.00 C ATOM 356 O ASP A 26 -2.649 -2.257 3.589 1.00 0.00 O ATOM 357 CB ASP A 26 -0.449 -0.265 5.009 1.00 0.00 C ATOM 358 CG ASP A 26 -1.079 0.795 5.908 1.00 0.00 C ATOM 359 OD1 ASP A 26 -1.796 0.467 6.851 1.00 0.00 O ATOM 360 OD2 ASP A 26 -0.751 2.081 5.597 1.00 0.00 O ATOM 0 H ASP A 26 0.454 -2.164 3.774 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.950 -1.900 6.283 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.629 -0.262 5.172 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.615 0.019 3.970 1.00 0.00 H new ATOM 366 N VAL A 27 -3.346 -1.576 5.631 1.00 0.00 N ATOM 367 CA VAL A 27 -4.769 -1.846 5.469 1.00 0.00 C ATOM 368 C VAL A 27 -5.555 -0.683 6.069 1.00 0.00 C ATOM 369 O VAL A 27 -5.503 -0.471 7.280 1.00 0.00 O ATOM 370 CB VAL A 27 -5.138 -3.181 6.141 1.00 0.00 C ATOM 371 CG1 VAL A 27 -6.632 -3.468 5.943 1.00 0.00 C ATOM 372 CG2 VAL A 27 -4.314 -4.345 5.576 1.00 0.00 C ATOM 0 H VAL A 27 -3.126 -1.139 6.526 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.018 -1.936 4.412 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.914 -3.091 7.204 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.887 -4.414 6.421 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.219 -2.666 6.390 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.853 -3.529 4.877 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.602 -5.270 6.074 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.499 -4.436 4.506 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.254 -4.156 5.746 1.00 0.00 H new ATOM 382 N ARG A 28 -6.243 0.089 5.219 1.00 0.00 N ATOM 383 CA ARG A 28 -6.898 1.337 5.602 1.00 0.00 C ATOM 384 C ARG A 28 -8.206 1.472 4.811 1.00 0.00 C ATOM 385 O ARG A 28 -8.778 0.466 4.389 1.00 0.00 O ATOM 386 CB ARG A 28 -5.937 2.515 5.362 1.00 0.00 C ATOM 387 CG ARG A 28 -4.682 2.420 6.238 1.00 0.00 C ATOM 388 CD ARG A 28 -3.697 3.557 5.979 1.00 0.00 C ATOM 389 NE ARG A 28 -4.301 4.891 6.108 1.00 0.00 N ATOM 390 CZ ARG A 28 -4.699 5.675 5.090 1.00 0.00 C ATOM 391 NH1 ARG A 28 -4.687 5.235 3.823 1.00 0.00 N ATOM 392 NH2 ARG A 28 -5.123 6.919 5.351 1.00 0.00 N ATOM 0 H ARG A 28 -6.360 -0.143 4.233 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.149 1.338 6.663 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.645 2.537 4.312 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.454 3.452 5.569 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.975 2.430 7.288 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.187 1.467 6.054 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.865 3.474 6.678 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.283 3.449 4.976 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.430 5.254 7.052 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.371 4.288 3.615 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.994 5.848 3.067 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.141 7.261 6.312 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.428 7.524 4.589 1.00 0.00 H new ATOM 406 N GLU A 29 -8.670 2.709 4.582 1.00 0.00 N ATOM 407 CA GLU A 29 -9.765 2.996 3.673 1.00 0.00 C ATOM 408 C GLU A 29 -9.238 2.902 2.233 1.00 0.00 C ATOM 409 O GLU A 29 -8.575 1.924 1.900 1.00 0.00 O ATOM 410 CB GLU A 29 -10.382 4.358 4.031 1.00 0.00 C ATOM 411 CG GLU A 29 -11.820 4.430 3.505 1.00 0.00 C ATOM 412 CD GLU A 29 -12.371 5.851 3.537 1.00 0.00 C ATOM 413 OE1 GLU A 29 -13.188 6.166 4.399 1.00 0.00 O ATOM 414 OE2 GLU A 29 -11.909 6.689 2.565 1.00 0.00 O ATOM 0 H GLU A 29 -8.285 3.540 5.032 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.572 2.269 3.764 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.373 4.499 5.112 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.786 5.162 3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.851 4.052 2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.458 3.781 4.104 1.00 0.00 H new ATOM 422 N LYS A 30 -9.501 3.892 1.369 1.00 0.00 N ATOM 423 CA LYS A 30 -9.137 3.827 -0.038 1.00 0.00 C ATOM 424 C LYS A 30 -7.622 3.762 -0.238 1.00 0.00 C ATOM 425 O LYS A 30 -6.835 4.071 0.658 1.00 0.00 O ATOM 426 CB LYS A 30 -9.717 5.023 -0.797 1.00 0.00 C ATOM 427 CG LYS A 30 -11.246 5.092 -0.711 1.00 0.00 C ATOM 428 CD LYS A 30 -11.765 6.278 -1.528 1.00 0.00 C ATOM 429 CE LYS A 30 -13.296 6.312 -1.493 1.00 0.00 C ATOM 430 NZ LYS A 30 -13.826 7.475 -2.228 1.00 0.00 N ATOM 0 H LYS A 30 -9.972 4.757 1.634 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.562 2.906 -0.438 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.293 5.943 -0.396 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.418 4.964 -1.844 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.681 4.165 -1.084 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.555 5.194 0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.364 7.209 -1.127 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.419 6.199 -2.559 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.692 5.394 -1.928 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.637 6.348 -0.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.865 7.469 -2.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.467 8.351 -1.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.520 7.427 -3.221 1.00 0.00 H new ATOM 444 N CYS A 31 -7.235 3.345 -1.445 1.00 0.00 N ATOM 445 CA CYS A 31 -5.871 3.055 -1.834 1.00 0.00 C ATOM 446 C CYS A 31 -5.206 4.336 -2.345 1.00 0.00 C ATOM 447 O CYS A 31 -5.888 5.225 -2.855 1.00 0.00 O ATOM 448 CB CYS A 31 -5.875 1.957 -2.904 1.00 0.00 C ATOM 449 SG CYS A 31 -7.156 0.668 -2.753 1.00 0.00 S ATOM 0 H CYS A 31 -7.900 3.197 -2.204 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.299 2.695 -0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.985 2.433 -3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.900 1.470 -2.895 1.00 0.00 H new ATOM 454 N HIS A 32 -3.881 4.445 -2.190 1.00 0.00 N ATOM 455 CA HIS A 32 -3.153 5.670 -2.488 1.00 0.00 C ATOM 456 C HIS A 32 -2.789 5.807 -3.963 1.00 0.00 C ATOM 457 O HIS A 32 -3.012 4.910 -4.774 1.00 0.00 O ATOM 458 CB HIS A 32 -1.931 5.833 -1.578 1.00 0.00 C ATOM 459 CG HIS A 32 -0.848 4.797 -1.720 1.00 0.00 C ATOM 460 ND1 HIS A 32 0.295 4.985 -2.475 1.00 0.00 N ATOM 461 CD2 HIS A 32 -0.756 3.567 -1.131 1.00 0.00 C ATOM 462 CE1 HIS A 32 1.050 3.892 -2.297 1.00 0.00 C ATOM 463 NE2 HIS A 32 0.462 3.015 -1.470 1.00 0.00 N ATOM 0 H HIS A 32 -3.290 3.684 -1.855 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.836 6.492 -2.273 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.493 6.813 -1.766 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.273 5.830 -0.543 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.508 3.106 -0.507 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.012 3.737 -2.762 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.839 2.121 -1.155 1.00 0.00 H new ATOM 472 N SER A 33 -2.220 6.972 -4.278 1.00 0.00 N ATOM 473 CA SER A 33 -1.889 7.416 -5.624 1.00 0.00 C ATOM 474 C SER A 33 -0.920 6.470 -6.342 1.00 0.00 C ATOM 475 O SER A 33 -1.033 6.276 -7.551 1.00 0.00 O ATOM 476 CB SER A 33 -1.347 8.844 -5.546 1.00 0.00 C ATOM 477 OG SER A 33 -1.092 9.368 -6.830 1.00 0.00 O ATOM 0 H SER A 33 -1.968 7.659 -3.567 1.00 0.00 H new ATOM 0 HA SER A 33 -2.795 7.402 -6.230 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.065 9.480 -5.028 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.429 8.855 -4.958 1.00 0.00 H new ATOM 0 HG SER A 33 -0.748 10.282 -6.748 1.00 0.00 H new ATOM 483 N ALA A 34 0.013 5.872 -5.592 1.00 0.00 N ATOM 484 CA ALA A 34 1.014 4.939 -6.115 1.00 0.00 C ATOM 485 C ALA A 34 0.699 3.516 -5.655 1.00 0.00 C ATOM 486 O ALA A 34 1.578 2.783 -5.202 1.00 0.00 O ATOM 487 CB ALA A 34 2.419 5.378 -5.698 1.00 0.00 C ATOM 0 H ALA A 34 0.094 6.027 -4.587 1.00 0.00 H new ATOM 0 HA ALA A 34 0.980 4.947 -7.204 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.152 4.675 -6.094 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.621 6.374 -6.092 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.486 5.398 -4.610 1.00 0.00 H new ATOM 493 N CYS A 35 -0.574 3.139 -5.784 1.00 0.00 N ATOM 494 CA CYS A 35 -1.076 1.809 -5.508 1.00 0.00 C ATOM 495 C CYS A 35 -2.170 1.531 -6.533 1.00 0.00 C ATOM 496 O CYS A 35 -3.273 2.062 -6.433 1.00 0.00 O ATOM 497 CB CYS A 35 -1.539 1.727 -4.053 1.00 0.00 C ATOM 498 SG CYS A 35 -2.495 0.269 -3.581 1.00 0.00 S ATOM 0 H CYS A 35 -1.303 3.781 -6.095 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.314 1.037 -5.608 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.658 1.777 -3.413 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.140 2.611 -3.838 1.00 0.00 H new ATOM 503 N LYS A 36 -1.824 0.721 -7.540 1.00 0.00 N ATOM 504 CA LYS A 36 -2.574 0.528 -8.776 1.00 0.00 C ATOM 505 C LYS A 36 -3.327 -0.792 -8.705 1.00 0.00 C ATOM 506 O LYS A 36 -4.458 -0.893 -9.176 1.00 0.00 O ATOM 507 CB LYS A 36 -1.569 0.484 -9.932 1.00 0.00 C ATOM 508 CG LYS A 36 -2.245 0.470 -11.308 1.00 0.00 C ATOM 509 CD LYS A 36 -1.190 0.630 -12.409 1.00 0.00 C ATOM 510 CE LYS A 36 -1.833 0.549 -13.798 1.00 0.00 C ATOM 511 NZ LYS A 36 -0.846 0.782 -14.868 1.00 0.00 N ATOM 0 H LYS A 36 -0.974 0.159 -7.509 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.289 1.337 -8.924 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -0.908 1.348 -9.866 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.944 -0.403 -9.830 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.789 -0.465 -11.446 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.976 1.276 -11.372 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -0.681 1.587 -12.295 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -0.433 -0.147 -12.308 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.290 -0.432 -13.931 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.632 1.286 -13.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.316 0.720 -15.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.428 1.728 -14.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.096 0.063 -14.811 1.00 0.00 H new ATOM 525 N SER A 37 -2.696 -1.773 -8.058 1.00 0.00 N ATOM 526 CA SER A 37 -3.312 -3.036 -7.697 1.00 0.00 C ATOM 527 C SER A 37 -3.636 -2.970 -6.210 1.00 0.00 C ATOM 528 O SER A 37 -2.776 -2.651 -5.389 1.00 0.00 O ATOM 529 CB SER A 37 -2.362 -4.195 -8.000 1.00 0.00 C ATOM 530 OG SER A 37 -3.020 -5.428 -7.799 1.00 0.00 O ATOM 0 H SER A 37 -1.721 -1.703 -7.767 1.00 0.00 H new ATOM 0 HA SER A 37 -4.221 -3.206 -8.274 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.009 -4.126 -9.029 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.484 -4.133 -7.357 1.00 0.00 H new ATOM 0 HG SER A 37 -2.404 -6.164 -7.997 1.00 0.00 H new ATOM 536 N CYS A 38 -4.906 -3.217 -5.887 1.00 0.00 N ATOM 537 CA CYS A 38 -5.464 -3.056 -4.556 1.00 0.00 C ATOM 538 C CYS A 38 -6.670 -3.984 -4.436 1.00 0.00 C ATOM 539 O CYS A 38 -7.381 -4.197 -5.418 1.00 0.00 O ATOM 540 CB CYS A 38 -5.861 -1.590 -4.344 1.00 0.00 C ATOM 541 SG CYS A 38 -6.160 -1.122 -2.620 1.00 0.00 S ATOM 0 H CYS A 38 -5.590 -3.544 -6.569 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.735 -3.316 -3.789 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.073 -0.954 -4.746 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.762 -1.386 -4.922 1.00 0.00 H new ATOM 546 N LEU A 39 -6.878 -4.556 -3.247 1.00 0.00 N ATOM 547 CA LEU A 39 -7.941 -5.521 -2.994 1.00 0.00 C ATOM 548 C LEU A 39 -8.429 -5.354 -1.563 1.00 0.00 C ATOM 549 O LEU A 39 -7.631 -5.105 -0.662 1.00 0.00 O ATOM 550 CB LEU A 39 -7.414 -6.938 -3.245 1.00 0.00 C ATOM 551 CG LEU A 39 -8.426 -8.078 -3.037 1.00 0.00 C ATOM 552 CD1 LEU A 39 -9.657 -7.951 -3.943 1.00 0.00 C ATOM 553 CD2 LEU A 39 -7.731 -9.412 -3.343 1.00 0.00 C ATOM 0 H LEU A 39 -6.305 -4.357 -2.427 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.781 -5.350 -3.668 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -7.042 -6.991 -4.268 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.562 -7.110 -2.587 1.00 0.00 H new ATOM 0 HG LEU A 39 -8.770 -8.027 -2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -10.336 -8.782 -3.753 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.167 -7.011 -3.734 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -9.344 -7.970 -4.987 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.436 -10.231 -3.200 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.380 -9.411 -4.375 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.882 -9.543 -2.672 1.00 0.00 H new ATOM 565 N CYS A 40 -9.744 -5.482 -1.373 1.00 0.00 N ATOM 566 CA CYS A 40 -10.413 -5.252 -0.102 1.00 0.00 C ATOM 567 C CYS A 40 -10.978 -6.553 0.445 1.00 0.00 C ATOM 568 O CYS A 40 -11.230 -7.493 -0.307 1.00 0.00 O ATOM 569 CB CYS A 40 -11.500 -4.179 -0.250 1.00 0.00 C ATOM 570 SG CYS A 40 -11.080 -2.747 -1.292 1.00 0.00 S ATOM 0 H CYS A 40 -10.383 -5.755 -2.119 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.683 -4.881 0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -12.393 -4.651 -0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.759 -3.815 0.744 1.00 0.00 H new ATOM 575 N THR A 41 -11.119 -6.608 1.773 1.00 0.00 N ATOM 576 CA THR A 41 -11.561 -7.807 2.469 1.00 0.00 C ATOM 577 C THR A 41 -13.084 -7.820 2.591 1.00 0.00 C ATOM 578 O THR A 41 -13.726 -6.771 2.601 1.00 0.00 O ATOM 579 CB THR A 41 -10.864 -7.943 3.832 1.00 0.00 C ATOM 580 OG1 THR A 41 -11.187 -9.191 4.409 1.00 0.00 O ATOM 581 CG2 THR A 41 -11.240 -6.838 4.819 1.00 0.00 C ATOM 0 H THR A 41 -10.928 -5.819 2.391 1.00 0.00 H new ATOM 0 HA THR A 41 -11.273 -8.680 1.883 1.00 0.00 H new ATOM 0 HB THR A 41 -9.794 -7.860 3.639 1.00 0.00 H new ATOM 0 HG1 THR A 41 -11.595 -9.049 5.288 1.00 0.00 H new ATOM 0 HG21 THR A 41 -10.712 -6.995 5.760 1.00 0.00 H new ATOM 0 HG22 THR A 41 -10.961 -5.869 4.404 1.00 0.00 H new ATOM 0 HG23 THR A 41 -12.315 -6.860 4.998 1.00 0.00 H new ATOM 589 N ARG A 42 -13.642 -9.027 2.712 1.00 0.00 N ATOM 590 CA ARG A 42 -15.054 -9.266 2.952 1.00 0.00 C ATOM 591 C ARG A 42 -15.369 -9.329 4.455 1.00 0.00 C ATOM 592 O ARG A 42 -16.438 -9.804 4.835 1.00 0.00 O ATOM 593 CB ARG A 42 -15.474 -10.544 2.212 1.00 0.00 C ATOM 594 CG ARG A 42 -14.607 -11.755 2.577 1.00 0.00 C ATOM 595 CD ARG A 42 -15.231 -13.059 2.066 1.00 0.00 C ATOM 596 NE ARG A 42 -16.465 -13.396 2.791 1.00 0.00 N ATOM 597 CZ ARG A 42 -16.522 -13.913 4.031 1.00 0.00 C ATOM 598 NH1 ARG A 42 -15.402 -14.215 4.704 1.00 0.00 N ATOM 599 NH2 ARG A 42 -17.713 -14.131 4.603 1.00 0.00 N ATOM 0 H ARG A 42 -13.100 -9.888 2.642 1.00 0.00 H new ATOM 0 HA ARG A 42 -15.636 -8.431 2.562 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.516 -10.766 2.443 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -15.415 -10.372 1.137 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -13.611 -11.634 2.151 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -14.487 -11.806 3.659 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -15.449 -12.965 1.002 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -14.513 -13.872 2.174 1.00 0.00 H new ATOM 0 HE ARG A 42 -17.350 -13.224 2.314 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -14.490 -14.053 4.276 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -15.462 -14.607 5.644 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -18.570 -13.905 4.098 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -17.763 -14.523 5.543 1.00 0.00 H new ATOM 613 N SER A 43 -14.458 -8.844 5.312 1.00 0.00 N ATOM 614 CA SER A 43 -14.662 -8.735 6.742 1.00 0.00 C ATOM 615 C SER A 43 -15.587 -7.557 7.065 1.00 0.00 C ATOM 616 O SER A 43 -16.005 -6.821 6.172 1.00 0.00 O ATOM 617 CB SER A 43 -13.305 -8.556 7.432 1.00 0.00 C ATOM 618 OG SER A 43 -12.381 -9.534 7.002 1.00 0.00 O ATOM 0 H SER A 43 -13.542 -8.512 5.011 1.00 0.00 H new ATOM 0 HA SER A 43 -15.137 -9.645 7.108 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.913 -7.562 7.217 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.432 -8.622 8.513 1.00 0.00 H new ATOM 0 HG SER A 43 -11.524 -9.396 7.456 1.00 0.00 H new ATOM 624 N PHE A 44 -15.877 -7.373 8.358 1.00 0.00 N ATOM 625 CA PHE A 44 -16.633 -6.245 8.879 1.00 0.00 C ATOM 626 C PHE A 44 -15.815 -5.587 9.999 1.00 0.00 C ATOM 627 O PHE A 44 -15.581 -6.236 11.017 1.00 0.00 O ATOM 628 CB PHE A 44 -17.993 -6.730 9.391 1.00 0.00 C ATOM 629 CG PHE A 44 -18.877 -5.610 9.904 1.00 0.00 C ATOM 630 CD1 PHE A 44 -19.537 -4.761 8.994 1.00 0.00 C ATOM 631 CD2 PHE A 44 -19.030 -5.406 11.288 1.00 0.00 C ATOM 632 CE1 PHE A 44 -20.337 -3.707 9.468 1.00 0.00 C ATOM 633 CE2 PHE A 44 -19.838 -4.356 11.760 1.00 0.00 C ATOM 634 CZ PHE A 44 -20.489 -3.506 10.850 1.00 0.00 C ATOM 0 H PHE A 44 -15.581 -8.026 9.084 1.00 0.00 H new ATOM 0 HA PHE A 44 -16.816 -5.509 8.096 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -18.511 -7.252 8.586 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -17.835 -7.454 10.191 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -19.428 -4.920 7.931 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -18.527 -6.056 11.988 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -20.835 -3.051 8.769 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -19.958 -4.203 12.822 1.00 0.00 H new ATOM 0 HZ PHE A 44 -21.106 -2.698 11.213 1.00 0.00 H new ATOM 644 N PRO A 45 -15.368 -4.326 9.848 1.00 0.00 N ATOM 645 CA PRO A 45 -15.588 -3.454 8.703 1.00 0.00 C ATOM 646 C PRO A 45 -14.704 -3.883 7.522 1.00 0.00 C ATOM 647 O PRO A 45 -13.583 -4.346 7.735 1.00 0.00 O ATOM 648 CB PRO A 45 -15.205 -2.053 9.186 1.00 0.00 C ATOM 649 CG PRO A 45 -14.135 -2.324 10.242 1.00 0.00 C ATOM 650 CD PRO A 45 -14.602 -3.637 10.873 1.00 0.00 C ATOM 0 HA PRO A 45 -16.619 -3.493 8.351 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -14.820 -1.438 8.372 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.061 -1.525 9.607 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.144 -2.419 9.798 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -14.079 -1.520 10.976 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -13.752 -4.239 11.195 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -15.213 -3.450 11.756 1.00 0.00 H new ATOM 658 N PRO A 46 -15.178 -3.724 6.276 1.00 0.00 N ATOM 659 CA PRO A 46 -14.397 -4.019 5.088 1.00 0.00 C ATOM 660 C PRO A 46 -13.388 -2.892 4.847 1.00 0.00 C ATOM 661 O PRO A 46 -13.768 -1.730 4.707 1.00 0.00 O ATOM 662 CB PRO A 46 -15.422 -4.123 3.957 1.00 0.00 C ATOM 663 CG PRO A 46 -16.532 -3.165 4.392 1.00 0.00 C ATOM 664 CD PRO A 46 -16.517 -3.282 5.917 1.00 0.00 C ATOM 0 HA PRO A 46 -13.817 -4.938 5.171 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.993 -3.831 2.998 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -15.793 -5.142 3.844 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -16.334 -2.144 4.065 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -17.498 -3.452 3.976 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -16.749 -2.325 6.383 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -17.267 -3.994 6.260 1.00 0.00 H new ATOM 672 N GLN A 47 -12.097 -3.238 4.817 1.00 0.00 N ATOM 673 CA GLN A 47 -10.991 -2.329 4.576 1.00 0.00 C ATOM 674 C GLN A 47 -10.217 -2.788 3.344 1.00 0.00 C ATOM 675 O GLN A 47 -10.272 -3.963 2.974 1.00 0.00 O ATOM 676 CB GLN A 47 -10.086 -2.332 5.810 1.00 0.00 C ATOM 677 CG GLN A 47 -10.731 -1.699 7.047 1.00 0.00 C ATOM 678 CD GLN A 47 -10.943 -0.200 6.870 1.00 0.00 C ATOM 679 OE1 GLN A 47 -10.082 0.600 7.229 1.00 0.00 O ATOM 680 NE2 GLN A 47 -12.094 0.186 6.321 1.00 0.00 N ATOM 0 H GLN A 47 -11.790 -4.199 4.967 1.00 0.00 H new ATOM 0 HA GLN A 47 -11.358 -1.318 4.397 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.806 -3.360 6.042 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.166 -1.796 5.576 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.689 -2.181 7.244 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.099 -1.877 7.917 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -12.782 -0.511 6.037 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -12.287 1.178 6.185 1.00 0.00 H new ATOM 689 N CYS A 48 -9.499 -1.852 2.711 1.00 0.00 N ATOM 690 CA CYS A 48 -8.759 -2.101 1.492 1.00 0.00 C ATOM 691 C CYS A 48 -7.262 -2.113 1.767 1.00 0.00 C ATOM 692 O CYS A 48 -6.755 -1.371 2.611 1.00 0.00 O ATOM 693 CB CYS A 48 -9.157 -1.106 0.412 1.00 0.00 C ATOM 694 SG CYS A 48 -10.914 -1.136 -0.031 1.00 0.00 S ATOM 0 H CYS A 48 -9.422 -0.891 3.045 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.014 -3.091 1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -8.898 -0.102 0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.567 -1.305 -0.482 1.00 0.00 H new ATOM 699 N ARG A 49 -6.593 -3.025 1.057 1.00 0.00 N ATOM 700 CA ARG A 49 -5.222 -3.449 1.261 1.00 0.00 C ATOM 701 C ARG A 49 -4.508 -3.293 -0.080 1.00 0.00 C ATOM 702 O ARG A 49 -5.027 -3.746 -1.101 1.00 0.00 O ATOM 703 CB ARG A 49 -5.188 -4.921 1.693 1.00 0.00 C ATOM 704 CG ARG A 49 -6.401 -5.360 2.525 1.00 0.00 C ATOM 705 CD ARG A 49 -6.240 -6.798 3.019 1.00 0.00 C ATOM 706 NE ARG A 49 -5.952 -7.747 1.933 1.00 0.00 N ATOM 707 CZ ARG A 49 -6.798 -8.131 0.962 1.00 0.00 C ATOM 708 NH1 ARG A 49 -8.056 -7.676 0.908 1.00 0.00 N ATOM 709 NH2 ARG A 49 -6.371 -8.987 0.027 1.00 0.00 N ATOM 0 H ARG A 49 -7.031 -3.513 0.276 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.741 -2.854 2.038 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.125 -5.548 0.803 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.281 -5.097 2.272 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -6.522 -4.691 3.377 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -7.307 -5.278 1.924 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.434 -6.837 3.752 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -7.152 -7.105 3.531 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.017 -8.154 1.915 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.393 -7.022 1.615 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.678 -7.983 0.160 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.414 -9.340 0.057 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.002 -9.287 -0.716 1.00 0.00 H new ATOM 723 N CYS A 50 -3.330 -2.669 -0.097 1.00 0.00 N ATOM 724 CA CYS A 50 -2.577 -2.488 -1.325 1.00 0.00 C ATOM 725 C CYS A 50 -1.902 -3.798 -1.722 1.00 0.00 C ATOM 726 O CYS A 50 -1.346 -4.496 -0.878 1.00 0.00 O ATOM 727 CB CYS A 50 -1.585 -1.333 -1.165 1.00 0.00 C ATOM 728 SG CYS A 50 -2.346 0.270 -1.530 1.00 0.00 S ATOM 0 H CYS A 50 -2.880 -2.281 0.732 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.251 -2.219 -2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.197 -1.327 -0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.735 -1.490 -1.829 1.00 0.00 H new ATOM 733 N TYR A 51 -1.981 -4.121 -3.017 1.00 0.00 N ATOM 734 CA TYR A 51 -1.426 -5.322 -3.628 1.00 0.00 C ATOM 735 C TYR A 51 -0.374 -4.935 -4.678 1.00 0.00 C ATOM 736 O TYR A 51 -0.010 -5.750 -5.524 1.00 0.00 O ATOM 737 CB TYR A 51 -2.589 -6.115 -4.251 1.00 0.00 C ATOM 738 CG TYR A 51 -2.653 -7.573 -3.852 1.00 0.00 C ATOM 739 CD1 TYR A 51 -3.399 -7.956 -2.721 1.00 0.00 C ATOM 740 CD2 TYR A 51 -1.991 -8.549 -4.619 1.00 0.00 C ATOM 741 CE1 TYR A 51 -3.520 -9.316 -2.388 1.00 0.00 C ATOM 742 CE2 TYR A 51 -2.118 -9.909 -4.288 1.00 0.00 C ATOM 743 CZ TYR A 51 -2.884 -10.293 -3.172 1.00 0.00 C ATOM 744 OH TYR A 51 -3.014 -11.610 -2.841 1.00 0.00 O ATOM 0 H TYR A 51 -2.455 -3.523 -3.693 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.925 -5.944 -2.886 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.527 -5.636 -3.971 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.511 -6.054 -5.336 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.878 -7.205 -2.110 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.385 -8.253 -5.463 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.103 -9.611 -1.528 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -1.628 -10.659 -4.890 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.516 -12.159 -3.482 1.00 0.00 H new ATOM 754 N ASP A 52 0.089 -3.678 -4.643 1.00 0.00 N ATOM 755 CA ASP A 52 0.910 -3.075 -5.676 1.00 0.00 C ATOM 756 C ASP A 52 2.378 -3.459 -5.512 1.00 0.00 C ATOM 757 O ASP A 52 2.837 -3.717 -4.400 1.00 0.00 O ATOM 758 CB ASP A 52 0.723 -1.555 -5.618 1.00 0.00 C ATOM 759 CG ASP A 52 1.310 -0.866 -6.843 1.00 0.00 C ATOM 760 OD1 ASP A 52 0.667 -0.860 -7.887 1.00 0.00 O ATOM 761 OD2 ASP A 52 2.528 -0.278 -6.679 1.00 0.00 O ATOM 0 H ASP A 52 -0.109 -3.043 -3.869 1.00 0.00 H new ATOM 0 HA ASP A 52 0.598 -3.445 -6.653 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -0.339 -1.322 -5.544 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.199 -1.164 -4.718 1.00 0.00 H new ATOM 767 N ILE A 53 3.101 -3.473 -6.637 1.00 0.00 N ATOM 768 CA ILE A 53 4.539 -3.669 -6.700 1.00 0.00 C ATOM 769 C ILE A 53 5.170 -2.397 -7.267 1.00 0.00 C ATOM 770 O ILE A 53 4.733 -1.897 -8.303 1.00 0.00 O ATOM 771 CB ILE A 53 4.869 -4.878 -7.597 1.00 0.00 C ATOM 772 CG1 ILE A 53 4.254 -6.200 -7.096 1.00 0.00 C ATOM 773 CG2 ILE A 53 6.389 -5.016 -7.768 1.00 0.00 C ATOM 774 CD1 ILE A 53 4.768 -6.669 -5.730 1.00 0.00 C ATOM 0 H ILE A 53 2.679 -3.343 -7.556 1.00 0.00 H new ATOM 0 HA ILE A 53 4.936 -3.869 -5.705 1.00 0.00 H new ATOM 0 HB ILE A 53 4.410 -4.680 -8.566 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.172 -6.083 -7.041 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.454 -6.979 -7.831 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.607 -5.874 -8.404 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.787 -4.112 -8.229 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.853 -5.160 -6.792 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.280 -7.606 -5.460 1.00 0.00 H new ATOM 0 HD12 ILE A 53 5.846 -6.823 -5.780 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.544 -5.913 -4.978 1.00 0.00 H new ATOM 786 N THR A 54 6.229 -1.916 -6.612 1.00 0.00 N ATOM 787 CA THR A 54 7.211 -1.006 -7.191 1.00 0.00 C ATOM 788 C THR A 54 8.589 -1.528 -6.789 1.00 0.00 C ATOM 789 O THR A 54 8.685 -2.516 -6.065 1.00 0.00 O ATOM 790 CB THR A 54 6.987 0.438 -6.707 1.00 0.00 C ATOM 791 OG1 THR A 54 6.692 0.467 -5.329 1.00 0.00 O ATOM 792 CG2 THR A 54 5.858 1.130 -7.473 1.00 0.00 C ATOM 0 H THR A 54 6.429 -2.156 -5.641 1.00 0.00 H new ATOM 0 HA THR A 54 7.118 -0.975 -8.277 1.00 0.00 H new ATOM 0 HB THR A 54 7.916 0.977 -6.895 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.518 0.608 -4.821 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.734 2.146 -7.099 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.104 1.161 -8.534 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.930 0.576 -7.332 1.00 0.00 H new ATOM 800 N ASP A 55 9.664 -0.876 -7.243 1.00 0.00 N ATOM 801 CA ASP A 55 11.006 -1.201 -6.778 1.00 0.00 C ATOM 802 C ASP A 55 11.278 -0.586 -5.397 1.00 0.00 C ATOM 803 O ASP A 55 12.185 -1.032 -4.699 1.00 0.00 O ATOM 804 CB ASP A 55 12.040 -0.737 -7.811 1.00 0.00 C ATOM 805 CG ASP A 55 13.381 -1.435 -7.597 1.00 0.00 C ATOM 806 OD1 ASP A 55 14.305 -0.829 -7.059 1.00 0.00 O ATOM 807 OD2 ASP A 55 13.452 -2.723 -8.039 1.00 0.00 O ATOM 0 H ASP A 55 9.626 -0.123 -7.930 1.00 0.00 H new ATOM 0 HA ASP A 55 11.087 -2.282 -6.669 1.00 0.00 H new ATOM 0 HB2 ASP A 55 11.674 -0.946 -8.816 1.00 0.00 H new ATOM 0 HB3 ASP A 55 12.172 0.342 -7.738 1.00 0.00 H new ATOM 813 N PHE A 56 10.508 0.445 -5.024 1.00 0.00 N ATOM 814 CA PHE A 56 10.732 1.311 -3.871 1.00 0.00 C ATOM 815 C PHE A 56 9.526 1.326 -2.932 1.00 0.00 C ATOM 816 O PHE A 56 8.468 0.784 -3.244 1.00 0.00 O ATOM 817 CB PHE A 56 11.006 2.733 -4.377 1.00 0.00 C ATOM 818 CG PHE A 56 9.983 3.232 -5.384 1.00 0.00 C ATOM 819 CD1 PHE A 56 8.800 3.856 -4.944 1.00 0.00 C ATOM 820 CD2 PHE A 56 10.197 3.039 -6.763 1.00 0.00 C ATOM 821 CE1 PHE A 56 7.832 4.269 -5.875 1.00 0.00 C ATOM 822 CE2 PHE A 56 9.223 3.441 -7.693 1.00 0.00 C ATOM 823 CZ PHE A 56 8.042 4.059 -7.249 1.00 0.00 C ATOM 0 H PHE A 56 9.672 0.706 -5.547 1.00 0.00 H new ATOM 0 HA PHE A 56 11.583 0.928 -3.308 1.00 0.00 H new ATOM 0 HB2 PHE A 56 11.027 3.414 -3.526 1.00 0.00 H new ATOM 0 HB3 PHE A 56 11.996 2.762 -4.833 1.00 0.00 H new ATOM 0 HD1 PHE A 56 8.636 4.018 -3.889 1.00 0.00 H new ATOM 0 HD2 PHE A 56 11.113 2.581 -7.107 1.00 0.00 H new ATOM 0 HE1 PHE A 56 6.926 4.748 -5.535 1.00 0.00 H new ATOM 0 HE2 PHE A 56 9.382 3.275 -8.748 1.00 0.00 H new ATOM 0 HZ PHE A 56 7.295 4.373 -7.963 1.00 0.00 H new ATOM 833 N CYS A 57 9.700 2.004 -1.793 1.00 0.00 N ATOM 834 CA CYS A 57 8.684 2.215 -0.779 1.00 0.00 C ATOM 835 C CYS A 57 8.210 3.666 -0.797 1.00 0.00 C ATOM 836 O CYS A 57 8.914 4.562 -1.261 1.00 0.00 O ATOM 837 CB CYS A 57 9.269 1.865 0.593 1.00 0.00 C ATOM 838 SG CYS A 57 9.190 0.109 1.019 1.00 0.00 S ATOM 0 H CYS A 57 10.592 2.435 -1.551 1.00 0.00 H new ATOM 0 HA CYS A 57 7.827 1.574 -0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 57 10.310 2.186 0.622 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.738 2.435 1.356 1.00 0.00 H new ATOM 843 N TYR A 58 6.996 3.871 -0.279 1.00 0.00 N ATOM 844 CA TYR A 58 6.300 5.142 -0.176 1.00 0.00 C ATOM 845 C TYR A 58 6.458 5.658 1.266 1.00 0.00 C ATOM 846 O TYR A 58 6.697 4.849 2.164 1.00 0.00 O ATOM 847 CB TYR A 58 4.823 4.888 -0.524 1.00 0.00 C ATOM 848 CG TYR A 58 4.584 3.792 -1.554 1.00 0.00 C ATOM 849 CD1 TYR A 58 4.974 3.962 -2.896 1.00 0.00 C ATOM 850 CD2 TYR A 58 4.006 2.573 -1.151 1.00 0.00 C ATOM 851 CE1 TYR A 58 4.835 2.901 -3.809 1.00 0.00 C ATOM 852 CE2 TYR A 58 3.833 1.527 -2.071 1.00 0.00 C ATOM 853 CZ TYR A 58 4.275 1.679 -3.394 1.00 0.00 C ATOM 854 OH TYR A 58 4.159 0.632 -4.261 1.00 0.00 O ATOM 0 H TYR A 58 6.445 3.102 0.101 1.00 0.00 H new ATOM 0 HA TYR A 58 6.703 5.892 -0.857 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.289 4.629 0.390 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.388 5.816 -0.895 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.380 4.907 -3.225 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.693 2.442 -0.126 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.159 3.025 -4.832 1.00 0.00 H new ATOM 0 HE2 TYR A 58 3.360 0.607 -1.761 1.00 0.00 H new ATOM 0 HH TYR A 58 5.030 0.450 -4.672 1.00 0.00 H new ATOM 864 N PRO A 59 6.333 6.973 1.525 1.00 0.00 N ATOM 865 CA PRO A 59 6.502 7.541 2.859 1.00 0.00 C ATOM 866 C PRO A 59 5.367 7.135 3.806 1.00 0.00 C ATOM 867 O PRO A 59 4.407 6.486 3.396 1.00 0.00 O ATOM 868 CB PRO A 59 6.562 9.059 2.655 1.00 0.00 C ATOM 869 CG PRO A 59 5.765 9.272 1.370 1.00 0.00 C ATOM 870 CD PRO A 59 6.087 8.022 0.550 1.00 0.00 C ATOM 0 HA PRO A 59 7.409 7.168 3.335 1.00 0.00 H new ATOM 0 HB2 PRO A 59 6.121 9.596 3.495 1.00 0.00 H new ATOM 0 HB3 PRO A 59 7.589 9.411 2.555 1.00 0.00 H new ATOM 0 HG2 PRO A 59 4.697 9.360 1.568 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.069 10.182 0.853 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.259 7.760 -0.108 1.00 0.00 H new ATOM 0 HD3 PRO A 59 6.959 8.182 -0.084 1.00 0.00 H new ATOM 878 N SER A 60 5.487 7.507 5.087 1.00 0.00 N ATOM 879 CA SER A 60 4.538 7.154 6.124 1.00 0.00 C ATOM 880 C SER A 60 3.154 7.745 5.862 1.00 0.00 C ATOM 881 O SER A 60 3.025 8.840 5.317 1.00 0.00 O ATOM 882 CB SER A 60 5.076 7.570 7.490 1.00 0.00 C ATOM 883 OG SER A 60 5.670 8.851 7.441 1.00 0.00 O ATOM 0 H SER A 60 6.265 8.072 5.427 1.00 0.00 H new ATOM 0 HA SER A 60 4.416 6.071 6.114 1.00 0.00 H new ATOM 0 HB2 SER A 60 4.264 7.571 8.218 1.00 0.00 H new ATOM 0 HB3 SER A 60 5.810 6.840 7.832 1.00 0.00 H new ATOM 0 HG SER A 60 6.004 9.091 8.331 1.00 0.00 H new ATOM 889 N CYS A 61 2.131 6.975 6.249 1.00 0.00 N ATOM 890 CA CYS A 61 0.720 7.256 5.986 1.00 0.00 C ATOM 891 C CYS A 61 -0.047 7.559 7.266 1.00 0.00 C ATOM 892 O CYS A 61 0.517 7.539 8.358 1.00 0.00 O ATOM 893 CB CYS A 61 0.088 6.056 5.265 1.00 0.00 C ATOM 894 SG CYS A 61 -1.015 6.351 3.847 1.00 0.00 S ATOM 0 H CYS A 61 2.270 6.110 6.772 1.00 0.00 H new ATOM 0 HA CYS A 61 0.663 8.143 5.355 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.900 5.415 4.921 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -0.475 5.488 6.006 1.00 0.00 H new ATOM 899 N SER A 62 -1.352 7.806 7.097 1.00 0.00 N ATOM 900 CA SER A 62 -2.297 8.103 8.162 1.00 0.00 C ATOM 901 C SER A 62 -1.908 9.404 8.870 1.00 0.00 C ATOM 902 O SER A 62 -1.877 9.400 10.121 1.00 0.00 O ATOM 903 CB SER A 62 -2.423 6.898 9.108 1.00 0.00 C ATOM 904 OG SER A 62 -3.457 7.118 10.042 1.00 0.00 O ATOM 905 OXT SER A 62 -1.662 10.390 8.140 1.00 0.00 O ATOM 0 H SER A 62 -1.788 7.802 6.175 1.00 0.00 H new ATOM 0 HA SER A 62 -3.290 8.270 7.745 1.00 0.00 H new ATOM 0 HB2 SER A 62 -2.628 5.995 8.533 1.00 0.00 H new ATOM 0 HB3 SER A 62 -1.480 6.736 9.630 1.00 0.00 H new ATOM 0 HG SER A 62 -3.263 7.927 10.560 1.00 0.00 H new TER 911 SER A 62