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 124:sc= 1.5 USER MOD Set 1.2: A 43 SER OG : rot 81:sc= 1.69 USER MOD Set 2.1: A 5 THR OG1 : rot 31:sc= 0.602 USER MOD Set 2.2: A 33 SER OG : rot -15:sc= 0.394 USER MOD Set 3.1: A 15 THR OG1 : rot 111:sc= 0.954 USER MOD Set 3.2: A 17 SER OG : rot -170:sc= 0.41 USER MOD Set 3.3: A 21 GLN : amide:sc= -0.122 X(o=1.2,f=1.7) USER MOD Single : A 1 THR N :NH3+ -132:sc= 0.0578 (180deg=-0.317) 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 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 25 THR OG1 : rot 170:sc= -0.024 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.178 K(o=-0.18,f=-1.3!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 170:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.27 K(o=-0.27,f=-2.3!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 79:sc= 0.932 USER MOD Single : A 58 TYR OH : rot 180:sc= -0.0473 USER MOD Single : A 60 SER OG : rot 180:sc= 0.0631 USER MOD Single : A 62 SER OG : rot 39:sc= 0.691 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.213 23.808 -2.133 1.00 0.00 N ATOM 2 CA THR A 1 -10.139 23.356 -3.189 1.00 0.00 C ATOM 3 C THR A 1 -10.329 21.835 -3.132 1.00 0.00 C ATOM 4 O THR A 1 -9.595 21.156 -2.414 1.00 0.00 O ATOM 5 CB THR A 1 -9.661 23.802 -4.580 1.00 0.00 C ATOM 6 OG1 THR A 1 -8.428 23.189 -4.896 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.513 25.325 -4.686 1.00 0.00 C ATOM 0 H1 THR A 1 -9.626 24.621 -1.633 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.051 23.033 -1.459 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.308 24.089 -2.562 1.00 0.00 H new ATOM 0 HA THR A 1 -11.106 23.825 -3.008 1.00 0.00 H new ATOM 0 HB THR A 1 -10.426 23.490 -5.291 1.00 0.00 H new ATOM 0 HG1 THR A 1 -8.136 23.480 -5.785 1.00 0.00 H new ATOM 0 HG21 THR A 1 -9.173 25.589 -5.688 1.00 0.00 H new ATOM 0 HG22 THR A 1 -10.476 25.798 -4.493 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.785 25.672 -3.953 1.00 0.00 H new ATOM 17 N LYS A 2 -11.300 21.301 -3.885 1.00 0.00 N ATOM 18 CA LYS A 2 -11.515 19.863 -3.994 1.00 0.00 C ATOM 19 C LYS A 2 -10.403 19.251 -4.851 1.00 0.00 C ATOM 20 O LYS A 2 -10.485 19.276 -6.078 1.00 0.00 O ATOM 21 CB LYS A 2 -12.899 19.564 -4.590 1.00 0.00 C ATOM 22 CG LYS A 2 -14.045 20.088 -3.714 1.00 0.00 C ATOM 23 CD LYS A 2 -15.376 19.485 -4.181 1.00 0.00 C ATOM 24 CE LYS A 2 -16.552 20.057 -3.382 1.00 0.00 C ATOM 25 NZ LYS A 2 -17.822 19.410 -3.757 1.00 0.00 N ATOM 0 H LYS A 2 -11.955 21.859 -4.433 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.484 19.417 -3.000 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.969 20.014 -5.580 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.009 18.487 -4.720 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.865 19.829 -2.671 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.089 21.176 -3.770 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.519 19.690 -5.242 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -15.348 18.401 -4.067 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.372 19.918 -2.316 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -16.624 21.131 -3.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -18.598 19.819 -3.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -18.005 19.564 -4.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -17.761 18.389 -3.568 1.00 0.00 H new ATOM 39 N SER A 3 -9.361 18.718 -4.203 1.00 0.00 N ATOM 40 CA SER A 3 -8.209 18.121 -4.863 1.00 0.00 C ATOM 41 C SER A 3 -7.510 17.165 -3.894 1.00 0.00 C ATOM 42 O SER A 3 -7.457 17.434 -2.694 1.00 0.00 O ATOM 43 CB SER A 3 -7.259 19.232 -5.325 1.00 0.00 C ATOM 44 OG SER A 3 -6.148 18.681 -6.001 1.00 0.00 O ATOM 0 H SER A 3 -9.300 18.692 -3.185 1.00 0.00 H new ATOM 0 HA SER A 3 -8.527 17.553 -5.737 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.788 19.921 -5.983 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.920 19.810 -4.465 1.00 0.00 H new ATOM 0 HG SER A 3 -5.551 19.402 -6.292 1.00 0.00 H new ATOM 50 N THR A 4 -6.984 16.050 -4.417 1.00 0.00 N ATOM 51 CA THR A 4 -6.274 15.034 -3.651 1.00 0.00 C ATOM 52 C THR A 4 -5.514 14.116 -4.610 1.00 0.00 C ATOM 53 O THR A 4 -6.010 13.810 -5.694 1.00 0.00 O ATOM 54 CB THR A 4 -7.247 14.244 -2.755 1.00 0.00 C ATOM 55 OG1 THR A 4 -6.532 13.301 -1.981 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.345 13.518 -3.544 1.00 0.00 C ATOM 0 H THR A 4 -7.046 15.830 -5.411 1.00 0.00 H new ATOM 0 HA THR A 4 -5.554 15.515 -2.990 1.00 0.00 H new ATOM 0 HB THR A 4 -7.739 14.976 -2.115 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.156 12.804 -1.413 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.995 12.982 -2.853 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.932 14.246 -4.104 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.888 12.810 -4.236 1.00 0.00 H new ATOM 64 N THR A 5 -4.315 13.681 -4.203 1.00 0.00 N ATOM 65 CA THR A 5 -3.472 12.750 -4.947 1.00 0.00 C ATOM 66 C THR A 5 -2.361 12.220 -4.024 1.00 0.00 C ATOM 67 O THR A 5 -1.199 12.123 -4.411 1.00 0.00 O ATOM 68 CB THR A 5 -2.956 13.408 -6.246 1.00 0.00 C ATOM 69 OG1 THR A 5 -2.234 12.475 -7.023 1.00 0.00 O ATOM 70 CG2 THR A 5 -2.111 14.666 -6.006 1.00 0.00 C ATOM 0 H THR A 5 -3.897 13.978 -3.321 1.00 0.00 H new ATOM 0 HA THR A 5 -4.049 11.884 -5.271 1.00 0.00 H new ATOM 0 HB THR A 5 -3.843 13.733 -6.791 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.595 11.576 -6.874 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.784 15.073 -6.963 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.708 15.411 -5.480 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.239 14.409 -5.404 1.00 0.00 H new ATOM 78 N THR A 6 -2.726 11.874 -2.783 1.00 0.00 N ATOM 79 CA THR A 6 -1.788 11.460 -1.750 1.00 0.00 C ATOM 80 C THR A 6 -1.192 10.085 -2.064 1.00 0.00 C ATOM 81 O THR A 6 -1.851 9.249 -2.680 1.00 0.00 O ATOM 82 CB THR A 6 -2.485 11.465 -0.383 1.00 0.00 C ATOM 83 OG1 THR A 6 -3.615 10.615 -0.385 1.00 0.00 O ATOM 84 CG2 THR A 6 -2.902 12.879 0.032 1.00 0.00 C ATOM 0 H THR A 6 -3.697 11.876 -2.471 1.00 0.00 H new ATOM 0 HA THR A 6 -0.962 12.171 -1.722 1.00 0.00 H new ATOM 0 HB THR A 6 -1.763 11.092 0.344 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.040 10.634 0.498 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.392 12.843 1.005 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.019 13.515 0.094 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.592 13.287 -0.707 1.00 0.00 H new ATOM 92 N ALA A 7 0.058 9.859 -1.637 1.00 0.00 N ATOM 93 CA ALA A 7 0.773 8.604 -1.821 1.00 0.00 C ATOM 94 C ALA A 7 1.641 8.309 -0.601 1.00 0.00 C ATOM 95 O ALA A 7 2.752 8.824 -0.487 1.00 0.00 O ATOM 96 CB ALA A 7 1.587 8.627 -3.113 1.00 0.00 C ATOM 0 H ALA A 7 0.606 10.564 -1.144 1.00 0.00 H new ATOM 0 HA ALA A 7 0.050 7.794 -1.916 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.112 7.679 -3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.919 8.778 -3.961 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.311 9.441 -3.072 1.00 0.00 H new ATOM 102 N CYS A 8 1.120 7.468 0.300 1.00 0.00 N ATOM 103 CA CYS A 8 1.813 7.029 1.503 1.00 0.00 C ATOM 104 C CYS A 8 1.651 5.527 1.695 1.00 0.00 C ATOM 105 O CYS A 8 1.052 4.831 0.876 1.00 0.00 O ATOM 106 CB CYS A 8 1.280 7.782 2.725 1.00 0.00 C ATOM 107 SG CYS A 8 -0.385 7.291 3.247 1.00 0.00 S ATOM 0 H CYS A 8 0.186 7.069 0.206 1.00 0.00 H new ATOM 0 HA CYS A 8 2.875 7.249 1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.967 7.630 3.557 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.277 8.850 2.505 1.00 0.00 H new ATOM 112 N CYS A 9 2.191 5.061 2.819 1.00 0.00 N ATOM 113 CA CYS A 9 2.120 3.694 3.307 1.00 0.00 C ATOM 114 C CYS A 9 2.574 3.708 4.769 1.00 0.00 C ATOM 115 O CYS A 9 3.135 4.705 5.213 1.00 0.00 O ATOM 116 CB CYS A 9 3.035 2.801 2.460 1.00 0.00 C ATOM 117 SG CYS A 9 2.876 1.038 2.825 1.00 0.00 S ATOM 0 H CYS A 9 2.720 5.666 3.447 1.00 0.00 H new ATOM 0 HA CYS A 9 1.107 3.299 3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.813 2.966 1.406 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.070 3.103 2.619 1.00 0.00 H new ATOM 122 N ASP A 10 2.350 2.621 5.517 1.00 0.00 N ATOM 123 CA ASP A 10 2.949 2.418 6.830 1.00 0.00 C ATOM 124 C ASP A 10 3.909 1.228 6.749 1.00 0.00 C ATOM 125 O ASP A 10 5.119 1.402 6.876 1.00 0.00 O ATOM 126 CB ASP A 10 1.852 2.249 7.890 1.00 0.00 C ATOM 127 CG ASP A 10 2.403 2.404 9.306 1.00 0.00 C ATOM 128 OD1 ASP A 10 2.047 3.362 9.989 1.00 0.00 O ATOM 129 OD2 ASP A 10 3.280 1.448 9.722 1.00 0.00 O ATOM 0 H ASP A 10 1.743 1.856 5.221 1.00 0.00 H new ATOM 0 HA ASP A 10 3.529 3.288 7.136 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.068 2.987 7.722 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.393 1.266 7.784 1.00 0.00 H new ATOM 135 N PHE A 11 3.371 0.024 6.519 1.00 0.00 N ATOM 136 CA PHE A 11 4.139 -1.205 6.383 1.00 0.00 C ATOM 137 C PHE A 11 4.723 -1.302 4.974 1.00 0.00 C ATOM 138 O PHE A 11 3.983 -1.530 4.017 1.00 0.00 O ATOM 139 CB PHE A 11 3.236 -2.418 6.636 1.00 0.00 C ATOM 140 CG PHE A 11 2.411 -2.434 7.908 1.00 0.00 C ATOM 141 CD1 PHE A 11 2.839 -1.769 9.072 1.00 0.00 C ATOM 142 CD2 PHE A 11 1.199 -3.150 7.920 1.00 0.00 C ATOM 143 CE1 PHE A 11 2.033 -1.782 10.224 1.00 0.00 C ATOM 144 CE2 PHE A 11 0.387 -3.148 9.064 1.00 0.00 C ATOM 145 CZ PHE A 11 0.801 -2.457 10.217 1.00 0.00 C ATOM 0 H PHE A 11 2.366 -0.119 6.421 1.00 0.00 H new ATOM 0 HA PHE A 11 4.948 -1.194 7.114 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.552 -2.508 5.792 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.864 -3.309 6.633 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.786 -1.249 9.080 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.893 -3.703 7.045 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.362 -1.271 11.117 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.555 -3.676 9.059 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.173 -2.445 11.095 1.00 0.00 H new ATOM 155 N CYS A 12 6.049 -1.168 4.864 1.00 0.00 N ATOM 156 CA CYS A 12 6.796 -1.261 3.614 1.00 0.00 C ATOM 157 C CYS A 12 7.779 -2.437 3.646 1.00 0.00 C ATOM 158 O CYS A 12 8.990 -2.217 3.667 1.00 0.00 O ATOM 159 CB CYS A 12 7.545 0.057 3.366 1.00 0.00 C ATOM 160 SG CYS A 12 6.553 1.421 2.723 1.00 0.00 S ATOM 0 H CYS A 12 6.647 -0.986 5.670 1.00 0.00 H new ATOM 0 HA CYS A 12 6.094 -1.437 2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.000 0.375 4.304 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.358 -0.136 2.666 1.00 0.00 H new ATOM 165 N PRO A 13 7.304 -3.692 3.621 1.00 0.00 N ATOM 166 CA PRO A 13 8.176 -4.844 3.475 1.00 0.00 C ATOM 167 C PRO A 13 8.630 -4.997 2.018 1.00 0.00 C ATOM 168 O PRO A 13 8.039 -4.434 1.090 1.00 0.00 O ATOM 169 CB PRO A 13 7.341 -6.038 3.936 1.00 0.00 C ATOM 170 CG PRO A 13 5.931 -5.629 3.517 1.00 0.00 C ATOM 171 CD PRO A 13 5.921 -4.118 3.756 1.00 0.00 C ATOM 0 HA PRO A 13 9.089 -4.750 4.063 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.656 -6.964 3.455 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.416 -6.196 5.012 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.734 -5.873 2.473 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.171 -6.136 4.112 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.282 -3.611 3.033 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.532 -3.880 4.746 1.00 0.00 H new ATOM 179 N CYS A 14 9.701 -5.777 1.834 1.00 0.00 N ATOM 180 CA CYS A 14 10.284 -6.054 0.534 1.00 0.00 C ATOM 181 C CYS A 14 11.018 -7.386 0.563 1.00 0.00 C ATOM 182 O CYS A 14 11.409 -7.871 1.624 1.00 0.00 O ATOM 183 CB CYS A 14 11.224 -4.912 0.136 1.00 0.00 C ATOM 184 SG CYS A 14 11.952 -5.006 -1.517 1.00 0.00 S ATOM 0 H CYS A 14 10.189 -6.237 2.603 1.00 0.00 H new ATOM 0 HA CYS A 14 9.493 -6.123 -0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.674 -3.974 0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.034 -4.868 0.864 1.00 0.00 H new ATOM 189 N THR A 15 11.186 -7.968 -0.624 1.00 0.00 N ATOM 190 CA THR A 15 11.880 -9.227 -0.825 1.00 0.00 C ATOM 191 C THR A 15 13.361 -8.946 -1.077 1.00 0.00 C ATOM 192 O THR A 15 13.727 -7.849 -1.497 1.00 0.00 O ATOM 193 CB THR A 15 11.244 -9.989 -1.994 1.00 0.00 C ATOM 194 OG1 THR A 15 11.269 -9.201 -3.160 1.00 0.00 O ATOM 195 CG2 THR A 15 9.798 -10.394 -1.688 1.00 0.00 C ATOM 0 H THR A 15 10.832 -7.562 -1.490 1.00 0.00 H new ATOM 0 HA THR A 15 11.794 -9.852 0.064 1.00 0.00 H new ATOM 0 HB THR A 15 11.829 -10.896 -2.147 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.902 -9.586 -3.801 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.383 -10.931 -2.540 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.779 -11.038 -0.809 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.203 -9.501 -1.497 1.00 0.00 H new ATOM 203 N ARG A 16 14.209 -9.946 -0.814 1.00 0.00 N ATOM 204 CA ARG A 16 15.659 -9.825 -0.895 1.00 0.00 C ATOM 205 C ARG A 16 16.173 -10.565 -2.131 1.00 0.00 C ATOM 206 O ARG A 16 17.186 -11.261 -2.078 1.00 0.00 O ATOM 207 CB ARG A 16 16.275 -10.383 0.391 1.00 0.00 C ATOM 208 CG ARG A 16 15.835 -9.572 1.617 1.00 0.00 C ATOM 209 CD ARG A 16 16.503 -10.076 2.900 1.00 0.00 C ATOM 210 NE ARG A 16 16.000 -11.401 3.297 1.00 0.00 N ATOM 211 CZ ARG A 16 16.573 -12.591 3.041 1.00 0.00 C ATOM 212 NH1 ARG A 16 17.714 -12.685 2.342 1.00 0.00 N ATOM 213 NH2 ARG A 16 15.985 -13.707 3.493 1.00 0.00 N ATOM 0 H ARG A 16 13.896 -10.876 -0.535 1.00 0.00 H new ATOM 0 HA ARG A 16 15.947 -8.778 -0.993 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.980 -11.425 0.516 1.00 0.00 H new ATOM 0 HB3 ARG A 16 17.362 -10.367 0.313 1.00 0.00 H new ATOM 0 HG2 ARG A 16 16.083 -8.521 1.466 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.752 -9.632 1.723 1.00 0.00 H new ATOM 0 HD2 ARG A 16 17.582 -10.127 2.752 1.00 0.00 H new ATOM 0 HD3 ARG A 16 16.325 -9.364 3.706 1.00 0.00 H new ATOM 0 HE ARG A 16 15.125 -11.419 3.821 1.00 0.00 H new ATOM 0 HH11 ARG A 16 18.168 -11.842 1.991 1.00 0.00 H new ATOM 0 HH12 ARG A 16 18.128 -13.600 2.162 1.00 0.00 H new ATOM 0 HH21 ARG A 16 15.115 -13.647 4.023 1.00 0.00 H new ATOM 0 HH22 ARG A 16 16.407 -14.617 3.307 1.00 0.00 H new ATOM 227 N SER A 17 15.458 -10.399 -3.245 1.00 0.00 N ATOM 228 CA SER A 17 15.763 -10.958 -4.544 1.00 0.00 C ATOM 229 C SER A 17 16.505 -9.931 -5.398 1.00 0.00 C ATOM 230 O SER A 17 16.773 -8.812 -4.960 1.00 0.00 O ATOM 231 CB SER A 17 14.438 -11.391 -5.180 1.00 0.00 C ATOM 232 OG SER A 17 13.425 -10.439 -4.931 1.00 0.00 O ATOM 0 H SER A 17 14.606 -9.839 -3.255 1.00 0.00 H new ATOM 0 HA SER A 17 16.421 -11.823 -4.459 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.569 -11.516 -6.255 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.138 -12.360 -4.781 1.00 0.00 H new ATOM 0 HG SER A 17 12.558 -10.804 -5.205 1.00 0.00 H new ATOM 238 N ILE A 18 16.844 -10.342 -6.625 1.00 0.00 N ATOM 239 CA ILE A 18 17.577 -9.546 -7.597 1.00 0.00 C ATOM 240 C ILE A 18 16.831 -9.630 -8.939 1.00 0.00 C ATOM 241 O ILE A 18 16.933 -10.644 -9.627 1.00 0.00 O ATOM 242 CB ILE A 18 19.047 -10.023 -7.622 1.00 0.00 C ATOM 243 CG1 ILE A 18 20.013 -9.017 -8.273 1.00 0.00 C ATOM 244 CG2 ILE A 18 19.277 -11.455 -8.134 1.00 0.00 C ATOM 245 CD1 ILE A 18 19.753 -8.711 -9.751 1.00 0.00 C ATOM 0 H ILE A 18 16.604 -11.270 -6.974 1.00 0.00 H new ATOM 0 HA ILE A 18 17.621 -8.488 -7.340 1.00 0.00 H new ATOM 0 HB ILE A 18 19.296 -10.068 -6.562 1.00 0.00 H new ATOM 0 HG12 ILE A 18 19.967 -8.083 -7.714 1.00 0.00 H new ATOM 0 HG13 ILE A 18 21.029 -9.399 -8.173 1.00 0.00 H new ATOM 0 HG21 ILE A 18 20.342 -11.684 -8.108 1.00 0.00 H new ATOM 0 HG22 ILE A 18 18.739 -12.159 -7.499 1.00 0.00 H new ATOM 0 HG23 ILE A 18 18.913 -11.538 -9.158 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.490 -7.992 -10.109 1.00 0.00 H new ATOM 0 HD12 ILE A 18 19.831 -9.630 -10.332 1.00 0.00 H new ATOM 0 HD13 ILE A 18 18.753 -8.293 -9.866 1.00 0.00 H new ATOM 257 N PRO A 19 16.053 -8.603 -9.328 1.00 0.00 N ATOM 258 CA PRO A 19 15.781 -7.371 -8.596 1.00 0.00 C ATOM 259 C PRO A 19 14.864 -7.647 -7.394 1.00 0.00 C ATOM 260 O PRO A 19 14.131 -8.634 -7.406 1.00 0.00 O ATOM 261 CB PRO A 19 15.075 -6.460 -9.604 1.00 0.00 C ATOM 262 CG PRO A 19 14.342 -7.445 -10.512 1.00 0.00 C ATOM 263 CD PRO A 19 15.311 -8.623 -10.579 1.00 0.00 C ATOM 0 HA PRO A 19 16.692 -6.922 -8.201 1.00 0.00 H new ATOM 0 HB2 PRO A 19 14.384 -5.775 -9.112 1.00 0.00 H new ATOM 0 HB3 PRO A 19 15.786 -5.850 -10.162 1.00 0.00 H new ATOM 0 HG2 PRO A 19 13.377 -7.737 -10.097 1.00 0.00 H new ATOM 0 HG3 PRO A 19 14.150 -7.022 -11.498 1.00 0.00 H new ATOM 0 HD2 PRO A 19 14.774 -9.564 -10.699 1.00 0.00 H new ATOM 0 HD3 PRO A 19 15.982 -8.528 -11.432 1.00 0.00 H new ATOM 271 N PRO A 20 14.875 -6.789 -6.363 1.00 0.00 N ATOM 272 CA PRO A 20 13.964 -6.883 -5.229 1.00 0.00 C ATOM 273 C PRO A 20 12.558 -6.417 -5.628 1.00 0.00 C ATOM 274 O PRO A 20 12.413 -5.444 -6.366 1.00 0.00 O ATOM 275 CB PRO A 20 14.582 -5.978 -4.161 1.00 0.00 C ATOM 276 CG PRO A 20 15.311 -4.906 -4.971 1.00 0.00 C ATOM 277 CD PRO A 20 15.796 -5.674 -6.200 1.00 0.00 C ATOM 0 HA PRO A 20 13.845 -7.904 -4.867 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.819 -5.542 -3.515 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.268 -6.529 -3.517 1.00 0.00 H new ATOM 0 HG2 PRO A 20 14.647 -4.085 -5.244 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.141 -4.473 -4.412 1.00 0.00 H new ATOM 0 HD2 PRO A 20 15.797 -5.036 -7.084 1.00 0.00 H new ATOM 0 HD3 PRO A 20 16.817 -6.028 -6.061 1.00 0.00 H new ATOM 285 N GLN A 21 11.526 -7.097 -5.106 1.00 0.00 N ATOM 286 CA GLN A 21 10.130 -6.706 -5.224 1.00 0.00 C ATOM 287 C GLN A 21 9.710 -6.136 -3.871 1.00 0.00 C ATOM 288 O GLN A 21 9.588 -6.878 -2.895 1.00 0.00 O ATOM 289 CB GLN A 21 9.241 -7.911 -5.572 1.00 0.00 C ATOM 290 CG GLN A 21 9.349 -8.375 -7.031 1.00 0.00 C ATOM 291 CD GLN A 21 10.168 -9.654 -7.164 1.00 0.00 C ATOM 292 OE1 GLN A 21 9.612 -10.745 -7.264 1.00 0.00 O ATOM 293 NE2 GLN A 21 11.493 -9.530 -7.171 1.00 0.00 N ATOM 0 H GLN A 21 11.653 -7.959 -4.576 1.00 0.00 H new ATOM 0 HA GLN A 21 10.015 -5.973 -6.023 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.504 -8.743 -4.918 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.203 -7.655 -5.360 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.350 -8.541 -7.434 1.00 0.00 H new ATOM 0 HG3 GLN A 21 9.807 -7.587 -7.629 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.919 -8.607 -7.086 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.082 -10.358 -7.262 1.00 0.00 H new ATOM 302 N CYS A 22 9.495 -4.817 -3.828 1.00 0.00 N ATOM 303 CA CYS A 22 9.080 -4.077 -2.646 1.00 0.00 C ATOM 304 C CYS A 22 7.622 -3.664 -2.797 1.00 0.00 C ATOM 305 O CYS A 22 7.146 -3.457 -3.913 1.00 0.00 O ATOM 306 CB CYS A 22 9.966 -2.845 -2.445 1.00 0.00 C ATOM 307 SG CYS A 22 11.752 -3.106 -2.264 1.00 0.00 S ATOM 0 H CYS A 22 9.611 -4.220 -4.647 1.00 0.00 H new ATOM 0 HA CYS A 22 9.185 -4.715 -1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.809 -2.178 -3.293 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.613 -2.320 -1.557 1.00 0.00 H new ATOM 312 N GLN A 23 6.902 -3.591 -1.673 1.00 0.00 N ATOM 313 CA GLN A 23 5.458 -3.467 -1.688 1.00 0.00 C ATOM 314 C GLN A 23 4.943 -2.775 -0.428 1.00 0.00 C ATOM 315 O GLN A 23 5.652 -2.689 0.572 1.00 0.00 O ATOM 316 CB GLN A 23 4.861 -4.868 -1.855 1.00 0.00 C ATOM 317 CG GLN A 23 5.392 -5.894 -0.844 1.00 0.00 C ATOM 318 CD GLN A 23 4.663 -7.227 -0.981 1.00 0.00 C ATOM 319 OE1 GLN A 23 3.861 -7.593 -0.126 1.00 0.00 O ATOM 320 NE2 GLN A 23 4.938 -7.958 -2.063 1.00 0.00 N ATOM 0 H GLN A 23 7.309 -3.617 -0.738 1.00 0.00 H new ATOM 0 HA GLN A 23 5.148 -2.838 -2.523 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.777 -4.804 -1.758 1.00 0.00 H new ATOM 0 HB3 GLN A 23 5.071 -5.224 -2.864 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.461 -6.043 -0.999 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.267 -5.510 0.168 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.611 -7.618 -2.750 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.475 -8.856 -2.203 1.00 0.00 H new ATOM 329 N CYS A 24 3.693 -2.297 -0.493 1.00 0.00 N ATOM 330 CA CYS A 24 2.975 -1.703 0.625 1.00 0.00 C ATOM 331 C CYS A 24 1.896 -2.676 1.079 1.00 0.00 C ATOM 332 O CYS A 24 1.117 -3.157 0.256 1.00 0.00 O ATOM 333 CB CYS A 24 2.341 -0.373 0.216 1.00 0.00 C ATOM 334 SG CYS A 24 1.401 0.397 1.560 1.00 0.00 S ATOM 0 H CYS A 24 3.144 -2.317 -1.353 1.00 0.00 H new ATOM 0 HA CYS A 24 3.672 -1.507 1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.123 0.311 -0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.681 -0.537 -0.636 1.00 0.00 H new ATOM 339 N THR A 25 1.871 -2.968 2.383 1.00 0.00 N ATOM 340 CA THR A 25 1.013 -3.994 2.959 1.00 0.00 C ATOM 341 C THR A 25 0.090 -3.439 4.046 1.00 0.00 C ATOM 342 O THR A 25 -0.604 -4.222 4.692 1.00 0.00 O ATOM 343 CB THR A 25 1.895 -5.131 3.492 1.00 0.00 C ATOM 344 OG1 THR A 25 2.796 -4.633 4.458 1.00 0.00 O ATOM 345 CG2 THR A 25 2.689 -5.772 2.351 1.00 0.00 C ATOM 0 H THR A 25 2.454 -2.491 3.071 1.00 0.00 H new ATOM 0 HA THR A 25 0.354 -4.378 2.180 1.00 0.00 H new ATOM 0 HB THR A 25 1.248 -5.881 3.946 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.241 -5.382 4.907 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.309 -6.576 2.746 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.999 -6.176 1.610 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.325 -5.020 1.883 1.00 0.00 H new ATOM 353 N ASP A 26 0.051 -2.113 4.253 1.00 0.00 N ATOM 354 CA ASP A 26 -0.826 -1.543 5.264 1.00 0.00 C ATOM 355 C ASP A 26 -2.292 -1.722 4.891 1.00 0.00 C ATOM 356 O ASP A 26 -2.671 -1.629 3.725 1.00 0.00 O ATOM 357 CB ASP A 26 -0.517 -0.074 5.545 1.00 0.00 C ATOM 358 CG ASP A 26 -1.282 0.416 6.774 1.00 0.00 C ATOM 359 OD1 ASP A 26 -0.953 0.010 7.886 1.00 0.00 O ATOM 360 OD2 ASP A 26 -2.318 1.268 6.539 1.00 0.00 O ATOM 0 H ASP A 26 0.610 -1.433 3.738 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.635 -2.094 6.185 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.554 0.053 5.703 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.785 0.531 4.679 1.00 0.00 H new ATOM 366 N VAL A 27 -3.091 -1.968 5.929 1.00 0.00 N ATOM 367 CA VAL A 27 -4.523 -2.211 5.865 1.00 0.00 C ATOM 368 C VAL A 27 -5.206 -0.975 6.452 1.00 0.00 C ATOM 369 O VAL A 27 -4.849 -0.535 7.544 1.00 0.00 O ATOM 370 CB VAL A 27 -4.878 -3.498 6.633 1.00 0.00 C ATOM 371 CG1 VAL A 27 -6.366 -3.827 6.466 1.00 0.00 C ATOM 372 CG2 VAL A 27 -4.063 -4.701 6.139 1.00 0.00 C ATOM 0 H VAL A 27 -2.734 -2.004 6.884 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.863 -2.365 4.841 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.642 -3.314 7.681 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.601 -4.739 7.015 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.966 -3.005 6.855 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.590 -3.971 5.409 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.344 -5.588 6.706 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.265 -4.868 5.081 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.000 -4.502 6.278 1.00 0.00 H new ATOM 382 N ARG A 28 -6.137 -0.380 5.700 1.00 0.00 N ATOM 383 CA ARG A 28 -6.675 0.943 5.981 1.00 0.00 C ATOM 384 C ARG A 28 -7.943 1.149 5.147 1.00 0.00 C ATOM 385 O ARG A 28 -8.527 0.187 4.652 1.00 0.00 O ATOM 386 CB ARG A 28 -5.580 1.993 5.668 1.00 0.00 C ATOM 387 CG ARG A 28 -5.213 2.848 6.889 1.00 0.00 C ATOM 388 CD ARG A 28 -6.298 3.860 7.271 1.00 0.00 C ATOM 389 NE ARG A 28 -6.462 4.881 6.227 1.00 0.00 N ATOM 390 CZ ARG A 28 -7.365 5.875 6.258 1.00 0.00 C ATOM 391 NH1 ARG A 28 -8.227 5.982 7.279 1.00 0.00 N ATOM 392 NH2 ARG A 28 -7.405 6.763 5.257 1.00 0.00 N ATOM 0 H ARG A 28 -6.540 -0.814 4.869 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.952 1.051 7.030 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.687 1.484 5.305 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.925 2.644 4.864 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.023 2.192 7.739 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.285 3.381 6.684 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.244 3.341 7.428 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.036 4.339 8.214 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.843 4.831 5.418 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.201 5.305 8.042 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.909 6.740 7.293 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.752 6.682 4.477 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.088 7.520 5.274 1.00 0.00 H new ATOM 406 N GLU A 29 -8.350 2.409 4.958 1.00 0.00 N ATOM 407 CA GLU A 29 -9.372 2.788 3.998 1.00 0.00 C ATOM 408 C GLU A 29 -8.794 2.670 2.578 1.00 0.00 C ATOM 409 O GLU A 29 -7.883 1.876 2.344 1.00 0.00 O ATOM 410 CB GLU A 29 -9.864 4.202 4.344 1.00 0.00 C ATOM 411 CG GLU A 29 -11.363 4.367 4.083 1.00 0.00 C ATOM 412 CD GLU A 29 -11.807 5.817 4.265 1.00 0.00 C ATOM 413 OE1 GLU A 29 -12.505 6.346 3.404 1.00 0.00 O ATOM 414 OE2 GLU A 29 -11.373 6.439 5.399 1.00 0.00 O ATOM 0 H GLU A 29 -7.969 3.199 5.479 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.236 2.125 4.041 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.653 4.413 5.392 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.311 4.933 3.754 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.595 4.039 3.070 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.924 3.726 4.762 1.00 0.00 H new ATOM 422 N LYS A 30 -9.313 3.448 1.624 1.00 0.00 N ATOM 423 CA LYS A 30 -9.004 3.281 0.213 1.00 0.00 C ATOM 424 C LYS A 30 -7.505 3.416 -0.067 1.00 0.00 C ATOM 425 O LYS A 30 -6.781 4.121 0.634 1.00 0.00 O ATOM 426 CB LYS A 30 -9.784 4.279 -0.647 1.00 0.00 C ATOM 427 CG LYS A 30 -11.284 4.325 -0.325 1.00 0.00 C ATOM 428 CD LYS A 30 -12.031 5.188 -1.347 1.00 0.00 C ATOM 429 CE LYS A 30 -13.514 5.292 -0.974 1.00 0.00 C ATOM 430 NZ LYS A 30 -14.254 6.144 -1.921 1.00 0.00 N ATOM 0 H LYS A 30 -9.961 4.212 1.816 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.308 2.269 -0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.360 5.274 -0.509 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.654 4.020 -1.698 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.693 3.314 -0.327 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.434 4.727 0.677 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.588 6.183 -1.385 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.929 4.755 -2.342 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.956 4.296 -0.958 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.609 5.699 0.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.253 6.191 -1.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.847 7.101 -1.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.184 5.742 -2.877 1.00 0.00 H new ATOM 444 N CYS A 31 -7.068 2.723 -1.118 1.00 0.00 N ATOM 445 CA CYS A 31 -5.692 2.671 -1.572 1.00 0.00 C ATOM 446 C CYS A 31 -5.277 3.990 -2.212 1.00 0.00 C ATOM 447 O CYS A 31 -6.100 4.709 -2.777 1.00 0.00 O ATOM 448 CB CYS A 31 -5.475 1.484 -2.516 1.00 0.00 C ATOM 449 SG CYS A 31 -6.797 1.050 -3.683 1.00 0.00 S ATOM 0 H CYS A 31 -7.694 2.162 -1.695 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.050 2.519 -0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.573 1.682 -3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.273 0.606 -1.903 1.00 0.00 H new ATOM 454 N HIS A 32 -3.986 4.313 -2.078 1.00 0.00 N ATOM 455 CA HIS A 32 -3.456 5.621 -2.419 1.00 0.00 C ATOM 456 C HIS A 32 -3.331 5.843 -3.926 1.00 0.00 C ATOM 457 O HIS A 32 -3.494 4.927 -4.729 1.00 0.00 O ATOM 458 CB HIS A 32 -2.138 5.887 -1.690 1.00 0.00 C ATOM 459 CG HIS A 32 -1.009 4.928 -1.964 1.00 0.00 C ATOM 460 ND1 HIS A 32 -0.012 5.166 -2.894 1.00 0.00 N ATOM 461 CD2 HIS A 32 -0.735 3.732 -1.361 1.00 0.00 C ATOM 462 CE1 HIS A 32 0.819 4.113 -2.836 1.00 0.00 C ATOM 463 NE2 HIS A 32 0.414 3.216 -1.924 1.00 0.00 N ATOM 0 H HIS A 32 -3.282 3.664 -1.727 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.185 6.354 -2.073 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.802 6.891 -1.949 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.335 5.884 -0.618 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.318 3.270 -0.578 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.703 4.002 -3.447 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.865 2.331 -1.693 1.00 0.00 H new ATOM 472 N SER A 33 -3.033 7.095 -4.283 1.00 0.00 N ATOM 473 CA SER A 33 -2.968 7.575 -5.660 1.00 0.00 C ATOM 474 C SER A 33 -1.917 6.832 -6.486 1.00 0.00 C ATOM 475 O SER A 33 -2.101 6.638 -7.686 1.00 0.00 O ATOM 476 CB SER A 33 -2.714 9.083 -5.660 1.00 0.00 C ATOM 477 OG SER A 33 -2.837 9.617 -6.960 1.00 0.00 O ATOM 0 H SER A 33 -2.825 7.822 -3.599 1.00 0.00 H new ATOM 0 HA SER A 33 -3.926 7.372 -6.138 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.422 9.575 -4.993 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.716 9.287 -5.272 1.00 0.00 H new ATOM 0 HG SER A 33 -2.818 8.889 -7.616 1.00 0.00 H new ATOM 483 N ALA A 34 -0.832 6.401 -5.833 1.00 0.00 N ATOM 484 CA ALA A 34 0.292 5.731 -6.474 1.00 0.00 C ATOM 485 C ALA A 34 0.297 4.233 -6.154 1.00 0.00 C ATOM 486 O ALA A 34 1.359 3.633 -5.991 1.00 0.00 O ATOM 487 CB ALA A 34 1.590 6.399 -6.020 1.00 0.00 C ATOM 0 H ALA A 34 -0.714 6.513 -4.826 1.00 0.00 H new ATOM 0 HA ALA A 34 0.199 5.824 -7.556 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.438 5.905 -6.494 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.577 7.451 -6.305 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.682 6.318 -4.937 1.00 0.00 H new ATOM 493 N CYS A 35 -0.898 3.638 -6.075 1.00 0.00 N ATOM 494 CA CYS A 35 -1.119 2.212 -5.893 1.00 0.00 C ATOM 495 C CYS A 35 -1.791 1.678 -7.156 1.00 0.00 C ATOM 496 O CYS A 35 -2.689 2.324 -7.694 1.00 0.00 O ATOM 497 CB CYS A 35 -1.980 1.992 -4.647 1.00 0.00 C ATOM 498 SG CYS A 35 -2.243 0.272 -4.145 1.00 0.00 S ATOM 0 H CYS A 35 -1.769 4.165 -6.140 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.182 1.676 -5.741 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.519 2.524 -3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.954 2.451 -4.819 1.00 0.00 H new ATOM 503 N LYS A 36 -1.333 0.521 -7.643 1.00 0.00 N ATOM 504 CA LYS A 36 -1.677 -0.006 -8.958 1.00 0.00 C ATOM 505 C LYS A 36 -2.655 -1.163 -8.807 1.00 0.00 C ATOM 506 O LYS A 36 -3.740 -1.147 -9.385 1.00 0.00 O ATOM 507 CB LYS A 36 -0.390 -0.464 -9.653 1.00 0.00 C ATOM 508 CG LYS A 36 -0.652 -0.880 -11.107 1.00 0.00 C ATOM 509 CD LYS A 36 0.608 -1.428 -11.786 1.00 0.00 C ATOM 510 CE LYS A 36 1.665 -0.342 -12.023 1.00 0.00 C ATOM 511 NZ LYS A 36 2.826 -0.877 -12.756 1.00 0.00 N ATOM 0 H LYS A 36 -0.700 -0.084 -7.120 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.156 0.764 -9.563 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.343 0.342 -9.631 1.00 0.00 H new ATOM 0 HB3 LYS A 36 0.041 -1.302 -9.106 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.435 -1.638 -11.131 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.022 -0.022 -11.668 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.035 -2.218 -11.169 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.336 -1.880 -12.740 1.00 0.00 H new ATOM 0 HE2 LYS A 36 1.224 0.481 -12.586 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.992 0.065 -11.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.524 -0.120 -12.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.259 -1.646 -12.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 2.515 -1.243 -13.678 1.00 0.00 H new ATOM 525 N SER A 37 -2.254 -2.152 -8.007 1.00 0.00 N ATOM 526 CA SER A 37 -3.065 -3.306 -7.656 1.00 0.00 C ATOM 527 C SER A 37 -3.537 -3.111 -6.219 1.00 0.00 C ATOM 528 O SER A 37 -2.772 -2.647 -5.375 1.00 0.00 O ATOM 529 CB SER A 37 -2.244 -4.589 -7.799 1.00 0.00 C ATOM 530 OG SER A 37 -3.067 -5.717 -7.590 1.00 0.00 O ATOM 0 H SER A 37 -1.330 -2.168 -7.576 1.00 0.00 H new ATOM 0 HA SER A 37 -3.924 -3.397 -8.321 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.796 -4.635 -8.792 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.425 -4.588 -7.080 1.00 0.00 H new ATOM 0 HG SER A 37 -2.578 -6.529 -7.840 1.00 0.00 H new ATOM 536 N CYS A 38 -4.812 -3.414 -5.966 1.00 0.00 N ATOM 537 CA CYS A 38 -5.502 -3.073 -4.736 1.00 0.00 C ATOM 538 C CYS A 38 -6.646 -4.063 -4.511 1.00 0.00 C ATOM 539 O CYS A 38 -7.264 -4.521 -5.471 1.00 0.00 O ATOM 540 CB CYS A 38 -5.992 -1.626 -4.859 1.00 0.00 C ATOM 541 SG CYS A 38 -6.969 -0.987 -3.479 1.00 0.00 S ATOM 0 H CYS A 38 -5.401 -3.915 -6.631 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.845 -3.142 -3.869 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.123 -0.981 -4.990 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.589 -1.544 -5.767 1.00 0.00 H new ATOM 546 N LEU A 39 -6.897 -4.421 -3.246 1.00 0.00 N ATOM 547 CA LEU A 39 -7.876 -5.428 -2.852 1.00 0.00 C ATOM 548 C LEU A 39 -8.380 -5.104 -1.447 1.00 0.00 C ATOM 549 O LEU A 39 -7.656 -4.505 -0.656 1.00 0.00 O ATOM 550 CB LEU A 39 -7.207 -6.810 -2.897 1.00 0.00 C ATOM 551 CG LEU A 39 -8.104 -7.993 -2.489 1.00 0.00 C ATOM 552 CD1 LEU A 39 -9.294 -8.175 -3.440 1.00 0.00 C ATOM 553 CD2 LEU A 39 -7.262 -9.273 -2.482 1.00 0.00 C ATOM 0 H LEU A 39 -6.410 -4.005 -2.452 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.728 -5.431 -3.532 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.842 -6.985 -3.909 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.336 -6.794 -2.242 1.00 0.00 H new ATOM 0 HG LEU A 39 -8.506 -7.784 -1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -9.897 -9.021 -3.111 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -9.904 -7.272 -3.436 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -8.928 -8.361 -4.450 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.887 -10.118 -2.194 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.854 -9.446 -3.478 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.445 -9.167 -1.769 1.00 0.00 H new ATOM 565 N CYS A 40 -9.620 -5.504 -1.143 1.00 0.00 N ATOM 566 CA CYS A 40 -10.255 -5.270 0.146 1.00 0.00 C ATOM 567 C CYS A 40 -10.856 -6.558 0.697 1.00 0.00 C ATOM 568 O CYS A 40 -11.026 -7.535 -0.031 1.00 0.00 O ATOM 569 CB CYS A 40 -11.322 -4.174 0.016 1.00 0.00 C ATOM 570 SG CYS A 40 -10.850 -2.678 -0.902 1.00 0.00 S ATOM 0 H CYS A 40 -10.215 -6.007 -1.801 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.497 -4.931 0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -12.198 -4.607 -0.467 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.627 -3.875 1.019 1.00 0.00 H new ATOM 575 N THR A 41 -11.166 -6.551 1.997 1.00 0.00 N ATOM 576 CA THR A 41 -11.724 -7.691 2.701 1.00 0.00 C ATOM 577 C THR A 41 -13.239 -7.737 2.522 1.00 0.00 C ATOM 578 O THR A 41 -13.879 -6.716 2.268 1.00 0.00 O ATOM 579 CB THR A 41 -11.368 -7.617 4.190 1.00 0.00 C ATOM 580 OG1 THR A 41 -11.867 -6.423 4.751 1.00 0.00 O ATOM 581 CG2 THR A 41 -9.857 -7.690 4.416 1.00 0.00 C ATOM 0 H THR A 41 -11.031 -5.734 2.593 1.00 0.00 H new ATOM 0 HA THR A 41 -11.298 -8.603 2.282 1.00 0.00 H new ATOM 0 HB THR A 41 -11.828 -8.476 4.678 1.00 0.00 H new ATOM 0 HG1 THR A 41 -12.451 -6.637 5.509 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.646 -7.634 5.484 1.00 0.00 H new ATOM 0 HG22 THR A 41 -9.475 -8.630 4.019 1.00 0.00 H new ATOM 0 HG23 THR A 41 -9.372 -6.857 3.906 1.00 0.00 H new ATOM 589 N ARG A 42 -13.803 -8.937 2.691 1.00 0.00 N ATOM 590 CA ARG A 42 -15.236 -9.180 2.669 1.00 0.00 C ATOM 591 C ARG A 42 -15.843 -9.133 4.079 1.00 0.00 C ATOM 592 O ARG A 42 -16.982 -9.557 4.268 1.00 0.00 O ATOM 593 CB ARG A 42 -15.510 -10.510 1.953 1.00 0.00 C ATOM 594 CG ARG A 42 -14.979 -11.740 2.695 1.00 0.00 C ATOM 595 CD ARG A 42 -15.319 -13.011 1.908 1.00 0.00 C ATOM 596 NE ARG A 42 -14.869 -14.218 2.615 1.00 0.00 N ATOM 597 CZ ARG A 42 -15.205 -15.476 2.282 1.00 0.00 C ATOM 598 NH1 ARG A 42 -16.021 -15.720 1.246 1.00 0.00 N ATOM 599 NH2 ARG A 42 -14.719 -16.503 2.993 1.00 0.00 N ATOM 0 H ARG A 42 -13.256 -9.783 2.850 1.00 0.00 H new ATOM 0 HA ARG A 42 -15.728 -8.382 2.112 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.585 -10.620 1.812 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -15.061 -10.475 0.961 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -13.900 -11.660 2.824 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -15.417 -11.791 3.692 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -16.396 -13.063 1.746 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -14.850 -12.968 0.925 1.00 0.00 H new ATOM 0 HE ARG A 42 -14.255 -14.092 3.420 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -16.396 -14.945 0.698 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -16.267 -16.680 1.006 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -14.097 -16.328 3.782 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -14.971 -17.460 2.745 1.00 0.00 H new ATOM 613 N SER A 43 -15.090 -8.634 5.069 1.00 0.00 N ATOM 614 CA SER A 43 -15.502 -8.561 6.454 1.00 0.00 C ATOM 615 C SER A 43 -16.470 -7.407 6.694 1.00 0.00 C ATOM 616 O SER A 43 -16.809 -6.653 5.782 1.00 0.00 O ATOM 617 CB SER A 43 -14.250 -8.427 7.329 1.00 0.00 C ATOM 618 OG SER A 43 -13.407 -7.395 6.861 1.00 0.00 O ATOM 0 H SER A 43 -14.153 -8.263 4.911 1.00 0.00 H new ATOM 0 HA SER A 43 -16.038 -9.473 6.717 1.00 0.00 H new ATOM 0 HB2 SER A 43 -14.543 -8.222 8.359 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.705 -9.371 7.335 1.00 0.00 H new ATOM 0 HG SER A 43 -13.744 -6.530 7.175 1.00 0.00 H new ATOM 624 N PHE A 44 -16.890 -7.282 7.955 1.00 0.00 N ATOM 625 CA PHE A 44 -17.718 -6.195 8.449 1.00 0.00 C ATOM 626 C PHE A 44 -17.069 -5.631 9.719 1.00 0.00 C ATOM 627 O PHE A 44 -17.110 -6.297 10.753 1.00 0.00 O ATOM 628 CB PHE A 44 -19.139 -6.702 8.716 1.00 0.00 C ATOM 629 CG PHE A 44 -20.095 -5.585 9.089 1.00 0.00 C ATOM 630 CD1 PHE A 44 -20.610 -4.742 8.087 1.00 0.00 C ATOM 631 CD2 PHE A 44 -20.446 -5.367 10.435 1.00 0.00 C ATOM 632 CE1 PHE A 44 -21.444 -3.664 8.432 1.00 0.00 C ATOM 633 CE2 PHE A 44 -21.282 -4.291 10.779 1.00 0.00 C ATOM 634 CZ PHE A 44 -21.772 -3.432 9.779 1.00 0.00 C ATOM 0 H PHE A 44 -16.652 -7.960 8.679 1.00 0.00 H new ATOM 0 HA PHE A 44 -17.791 -5.399 7.708 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -19.512 -7.213 7.828 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -19.114 -7.437 9.520 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -20.364 -4.923 7.051 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -20.072 -6.027 11.204 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -21.833 -3.014 7.662 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -21.548 -4.124 11.812 1.00 0.00 H new ATOM 0 HZ PHE A 44 -22.400 -2.595 10.046 1.00 0.00 H new ATOM 644 N PRO A 45 -16.454 -4.436 9.674 1.00 0.00 N ATOM 645 CA PRO A 45 -16.351 -3.554 8.520 1.00 0.00 C ATOM 646 C PRO A 45 -15.384 -4.131 7.475 1.00 0.00 C ATOM 647 O PRO A 45 -14.461 -4.864 7.831 1.00 0.00 O ATOM 648 CB PRO A 45 -15.822 -2.228 9.077 1.00 0.00 C ATOM 649 CG PRO A 45 -14.987 -2.665 10.279 1.00 0.00 C ATOM 650 CD PRO A 45 -15.789 -3.845 10.824 1.00 0.00 C ATOM 0 HA PRO A 45 -17.309 -3.431 8.016 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -15.221 -1.693 8.342 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.633 -1.562 9.371 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.979 -2.959 9.988 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -14.886 -1.868 11.015 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -15.137 -4.569 11.313 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.514 -3.515 11.568 1.00 0.00 H new ATOM 658 N PRO A 46 -15.569 -3.796 6.189 1.00 0.00 N ATOM 659 CA PRO A 46 -14.609 -4.102 5.141 1.00 0.00 C ATOM 660 C PRO A 46 -13.412 -3.157 5.280 1.00 0.00 C ATOM 661 O PRO A 46 -13.545 -2.061 5.824 1.00 0.00 O ATOM 662 CB PRO A 46 -15.366 -3.865 3.835 1.00 0.00 C ATOM 663 CG PRO A 46 -16.304 -2.715 4.199 1.00 0.00 C ATOM 664 CD PRO A 46 -16.671 -3.013 5.655 1.00 0.00 C ATOM 0 HA PRO A 46 -14.222 -5.120 5.186 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.694 -3.598 3.019 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -15.915 -4.752 3.518 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -15.813 -1.747 4.097 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -17.185 -2.695 3.557 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -16.806 -2.091 6.221 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -17.609 -3.565 5.717 1.00 0.00 H new ATOM 672 N GLN A 47 -12.241 -3.590 4.806 1.00 0.00 N ATOM 673 CA GLN A 47 -10.995 -2.859 4.976 1.00 0.00 C ATOM 674 C GLN A 47 -10.102 -3.131 3.769 1.00 0.00 C ATOM 675 O GLN A 47 -10.011 -4.271 3.321 1.00 0.00 O ATOM 676 CB GLN A 47 -10.338 -3.299 6.295 1.00 0.00 C ATOM 677 CG GLN A 47 -9.606 -2.151 7.002 1.00 0.00 C ATOM 678 CD GLN A 47 -10.535 -1.007 7.414 1.00 0.00 C ATOM 679 OE1 GLN A 47 -10.283 0.150 7.085 1.00 0.00 O ATOM 680 NE2 GLN A 47 -11.612 -1.319 8.138 1.00 0.00 N ATOM 0 H GLN A 47 -12.136 -4.464 4.291 1.00 0.00 H new ATOM 0 HA GLN A 47 -11.168 -1.784 5.032 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -11.102 -3.702 6.960 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.633 -4.105 6.094 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.104 -2.540 7.888 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -8.831 -1.761 6.342 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.791 -2.290 8.394 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -12.256 -0.586 8.436 1.00 0.00 H new ATOM 689 N CYS A 48 -9.473 -2.082 3.230 1.00 0.00 N ATOM 690 CA CYS A 48 -8.781 -2.116 1.952 1.00 0.00 C ATOM 691 C CYS A 48 -7.266 -2.085 2.140 1.00 0.00 C ATOM 692 O CYS A 48 -6.764 -1.676 3.184 1.00 0.00 O ATOM 693 CB CYS A 48 -9.279 -0.962 1.084 1.00 0.00 C ATOM 694 SG CYS A 48 -10.969 -1.140 0.453 1.00 0.00 S ATOM 0 H CYS A 48 -9.434 -1.170 3.685 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.004 -3.054 1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.221 -0.041 1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.603 -0.848 0.237 1.00 0.00 H new ATOM 699 N ARG A 49 -6.544 -2.571 1.126 1.00 0.00 N ATOM 700 CA ARG A 49 -5.108 -2.797 1.160 1.00 0.00 C ATOM 701 C ARG A 49 -4.563 -2.726 -0.264 1.00 0.00 C ATOM 702 O ARG A 49 -5.269 -3.012 -1.230 1.00 0.00 O ATOM 703 CB ARG A 49 -4.834 -4.172 1.774 1.00 0.00 C ATOM 704 CG ARG A 49 -3.359 -4.421 2.128 1.00 0.00 C ATOM 705 CD ARG A 49 -3.028 -5.910 2.101 1.00 0.00 C ATOM 706 NE ARG A 49 -2.968 -6.408 0.717 1.00 0.00 N ATOM 707 CZ ARG A 49 -3.849 -7.220 0.106 1.00 0.00 C ATOM 708 NH1 ARG A 49 -4.925 -7.700 0.746 1.00 0.00 N ATOM 709 NH2 ARG A 49 -3.645 -7.550 -1.175 1.00 0.00 N ATOM 0 H ARG A 49 -6.964 -2.824 0.232 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.615 -2.037 1.766 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.436 -4.281 2.676 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -5.163 -4.942 1.076 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.719 -3.891 1.423 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -3.147 -4.017 3.118 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.073 -6.084 2.596 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -3.782 -6.465 2.659 1.00 0.00 H new ATOM 0 HE ARG A 49 -2.170 -6.103 0.160 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.092 -7.451 1.721 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -5.577 -8.314 0.258 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -2.832 -7.187 -1.672 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.303 -8.165 -1.654 1.00 0.00 H new ATOM 723 N CYS A 50 -3.287 -2.359 -0.377 1.00 0.00 N ATOM 724 CA CYS A 50 -2.539 -2.354 -1.619 1.00 0.00 C ATOM 725 C CYS A 50 -1.862 -3.705 -1.849 1.00 0.00 C ATOM 726 O CYS A 50 -1.534 -4.429 -0.911 1.00 0.00 O ATOM 727 CB CYS A 50 -1.517 -1.213 -1.582 1.00 0.00 C ATOM 728 SG CYS A 50 -2.217 0.377 -2.090 1.00 0.00 S ATOM 0 H CYS A 50 -2.734 -2.049 0.422 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.219 -2.191 -2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.118 -1.122 -0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.680 -1.461 -2.235 1.00 0.00 H new ATOM 733 N TYR A 51 -1.656 -4.018 -3.131 1.00 0.00 N ATOM 734 CA TYR A 51 -0.874 -5.140 -3.624 1.00 0.00 C ATOM 735 C TYR A 51 0.115 -4.643 -4.691 1.00 0.00 C ATOM 736 O TYR A 51 0.574 -5.419 -5.527 1.00 0.00 O ATOM 737 CB TYR A 51 -1.848 -6.191 -4.177 1.00 0.00 C ATOM 738 CG TYR A 51 -1.268 -7.581 -4.360 1.00 0.00 C ATOM 739 CD1 TYR A 51 -0.878 -8.336 -3.237 1.00 0.00 C ATOM 740 CD2 TYR A 51 -1.130 -8.126 -5.649 1.00 0.00 C ATOM 741 CE1 TYR A 51 -0.383 -9.641 -3.402 1.00 0.00 C ATOM 742 CE2 TYR A 51 -0.630 -9.429 -5.814 1.00 0.00 C ATOM 743 CZ TYR A 51 -0.257 -10.187 -4.692 1.00 0.00 C ATOM 744 OH TYR A 51 0.227 -11.452 -4.860 1.00 0.00 O ATOM 0 H TYR A 51 -2.054 -3.462 -3.888 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.286 -5.597 -2.828 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.704 -6.258 -3.505 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.224 -5.843 -5.139 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.959 -7.911 -2.247 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.409 -7.542 -6.514 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.099 -10.224 -2.538 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -0.532 -9.848 -6.805 1.00 0.00 H new ATOM 0 HH TYR A 51 0.246 -11.671 -5.815 1.00 0.00 H new ATOM 754 N ASP A 52 0.433 -3.339 -4.671 1.00 0.00 N ATOM 755 CA ASP A 52 1.311 -2.679 -5.625 1.00 0.00 C ATOM 756 C ASP A 52 2.741 -3.189 -5.451 1.00 0.00 C ATOM 757 O ASP A 52 3.284 -3.109 -4.350 1.00 0.00 O ATOM 758 CB ASP A 52 1.244 -1.165 -5.385 1.00 0.00 C ATOM 759 CG ASP A 52 2.116 -0.363 -6.351 1.00 0.00 C ATOM 760 OD1 ASP A 52 2.204 -0.718 -7.525 1.00 0.00 O ATOM 761 OD2 ASP A 52 2.741 0.728 -5.823 1.00 0.00 O ATOM 0 H ASP A 52 0.069 -2.702 -3.963 1.00 0.00 H new ATOM 0 HA ASP A 52 0.993 -2.898 -6.644 1.00 0.00 H new ATOM 0 HB2 ASP A 52 0.210 -0.834 -5.479 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.555 -0.952 -4.362 1.00 0.00 H new ATOM 767 N ILE A 53 3.342 -3.693 -6.536 1.00 0.00 N ATOM 768 CA ILE A 53 4.714 -4.179 -6.554 1.00 0.00 C ATOM 769 C ILE A 53 5.559 -3.173 -7.333 1.00 0.00 C ATOM 770 O ILE A 53 5.276 -2.891 -8.497 1.00 0.00 O ATOM 771 CB ILE A 53 4.797 -5.582 -7.188 1.00 0.00 C ATOM 772 CG1 ILE A 53 3.797 -6.586 -6.583 1.00 0.00 C ATOM 773 CG2 ILE A 53 6.234 -6.116 -7.084 1.00 0.00 C ATOM 774 CD1 ILE A 53 3.887 -6.728 -5.061 1.00 0.00 C ATOM 0 H ILE A 53 2.874 -3.773 -7.439 1.00 0.00 H new ATOM 0 HA ILE A 53 5.090 -4.272 -5.535 1.00 0.00 H new ATOM 0 HB ILE A 53 4.518 -5.475 -8.236 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.786 -6.278 -6.848 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.962 -7.563 -7.037 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.287 -7.108 -7.533 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.911 -5.443 -7.609 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.524 -6.177 -6.035 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.149 -7.454 -4.719 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.885 -7.068 -4.786 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.691 -5.763 -4.593 1.00 0.00 H new ATOM 786 N THR A 54 6.592 -2.637 -6.678 1.00 0.00 N ATOM 787 CA THR A 54 7.541 -1.688 -7.239 1.00 0.00 C ATOM 788 C THR A 54 8.946 -2.050 -6.746 1.00 0.00 C ATOM 789 O THR A 54 9.115 -2.999 -5.984 1.00 0.00 O ATOM 790 CB THR A 54 7.137 -0.254 -6.840 1.00 0.00 C ATOM 791 OG1 THR A 54 6.775 -0.188 -5.477 1.00 0.00 O ATOM 792 CG2 THR A 54 5.952 0.258 -7.662 1.00 0.00 C ATOM 0 H THR A 54 6.793 -2.865 -5.704 1.00 0.00 H new ATOM 0 HA THR A 54 7.538 -1.734 -8.328 1.00 0.00 H new ATOM 0 HB THR A 54 8.010 0.369 -7.033 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.584 -0.163 -4.924 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.702 1.271 -7.347 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.217 0.261 -8.719 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.092 -0.393 -7.505 1.00 0.00 H new ATOM 800 N ASP A 55 9.963 -1.291 -7.168 1.00 0.00 N ATOM 801 CA ASP A 55 11.320 -1.425 -6.646 1.00 0.00 C ATOM 802 C ASP A 55 11.465 -0.742 -5.277 1.00 0.00 C ATOM 803 O ASP A 55 12.494 -0.890 -4.623 1.00 0.00 O ATOM 804 CB ASP A 55 12.306 -0.842 -7.665 1.00 0.00 C ATOM 805 CG ASP A 55 13.749 -1.231 -7.353 1.00 0.00 C ATOM 806 OD1 ASP A 55 14.517 -0.392 -6.891 1.00 0.00 O ATOM 807 OD2 ASP A 55 14.089 -2.522 -7.633 1.00 0.00 O ATOM 0 H ASP A 55 9.865 -0.568 -7.881 1.00 0.00 H new ATOM 0 HA ASP A 55 11.541 -2.482 -6.495 1.00 0.00 H new ATOM 0 HB2 ASP A 55 12.044 -1.192 -8.664 1.00 0.00 H new ATOM 0 HB3 ASP A 55 12.217 0.244 -7.674 1.00 0.00 H new ATOM 813 N PHE A 56 10.446 0.022 -4.860 1.00 0.00 N ATOM 814 CA PHE A 56 10.458 0.905 -3.703 1.00 0.00 C ATOM 815 C PHE A 56 9.140 0.790 -2.932 1.00 0.00 C ATOM 816 O PHE A 56 8.315 -0.079 -3.209 1.00 0.00 O ATOM 817 CB PHE A 56 10.681 2.339 -4.211 1.00 0.00 C ATOM 818 CG PHE A 56 9.721 2.760 -5.312 1.00 0.00 C ATOM 819 CD1 PHE A 56 8.463 3.302 -4.989 1.00 0.00 C ATOM 820 CD2 PHE A 56 10.077 2.582 -6.664 1.00 0.00 C ATOM 821 CE1 PHE A 56 7.550 3.614 -6.010 1.00 0.00 C ATOM 822 CE2 PHE A 56 9.166 2.908 -7.684 1.00 0.00 C ATOM 823 CZ PHE A 56 7.900 3.421 -7.356 1.00 0.00 C ATOM 0 H PHE A 56 9.551 0.036 -5.349 1.00 0.00 H new ATOM 0 HA PHE A 56 11.258 0.628 -3.016 1.00 0.00 H new ATOM 0 HB2 PHE A 56 10.583 3.030 -3.374 1.00 0.00 H new ATOM 0 HB3 PHE A 56 11.703 2.428 -4.580 1.00 0.00 H new ATOM 0 HD1 PHE A 56 8.200 3.478 -3.956 1.00 0.00 H new ATOM 0 HD2 PHE A 56 11.053 2.194 -6.917 1.00 0.00 H new ATOM 0 HE1 PHE A 56 6.575 4.004 -5.759 1.00 0.00 H new ATOM 0 HE2 PHE A 56 9.439 2.764 -8.719 1.00 0.00 H new ATOM 0 HZ PHE A 56 7.197 3.667 -8.138 1.00 0.00 H new ATOM 833 N CYS A 57 8.948 1.696 -1.969 1.00 0.00 N ATOM 834 CA CYS A 57 7.710 1.888 -1.228 1.00 0.00 C ATOM 835 C CYS A 57 7.665 3.330 -0.724 1.00 0.00 C ATOM 836 O CYS A 57 8.709 3.956 -0.543 1.00 0.00 O ATOM 837 CB CYS A 57 7.652 0.889 -0.074 1.00 0.00 C ATOM 838 SG CYS A 57 6.079 0.795 0.827 1.00 0.00 S ATOM 0 H CYS A 57 9.684 2.339 -1.677 1.00 0.00 H new ATOM 0 HA CYS A 57 6.843 1.714 -1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.882 -0.102 -0.467 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.439 1.140 0.637 1.00 0.00 H new ATOM 843 N TYR A 58 6.458 3.867 -0.524 1.00 0.00 N ATOM 844 CA TYR A 58 6.239 5.248 -0.121 1.00 0.00 C ATOM 845 C TYR A 58 6.484 5.412 1.384 1.00 0.00 C ATOM 846 O TYR A 58 6.317 4.450 2.130 1.00 0.00 O ATOM 847 CB TYR A 58 4.817 5.650 -0.530 1.00 0.00 C ATOM 848 CG TYR A 58 4.674 5.795 -2.031 1.00 0.00 C ATOM 849 CD1 TYR A 58 4.952 7.030 -2.646 1.00 0.00 C ATOM 850 CD2 TYR A 58 4.327 4.685 -2.822 1.00 0.00 C ATOM 851 CE1 TYR A 58 5.001 7.123 -4.048 1.00 0.00 C ATOM 852 CE2 TYR A 58 4.370 4.779 -4.223 1.00 0.00 C ATOM 853 CZ TYR A 58 4.759 5.984 -4.834 1.00 0.00 C ATOM 854 OH TYR A 58 4.912 6.042 -6.189 1.00 0.00 O ATOM 0 H TYR A 58 5.593 3.339 -0.641 1.00 0.00 H new ATOM 0 HA TYR A 58 6.945 5.911 -0.621 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.112 4.901 -0.170 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.555 6.592 -0.049 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.128 7.907 -2.041 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.027 3.760 -2.352 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.224 8.068 -4.520 1.00 0.00 H new ATOM 0 HE2 TYR A 58 4.104 3.926 -4.830 1.00 0.00 H new ATOM 0 HH TYR A 58 4.706 5.167 -6.579 1.00 0.00 H new ATOM 864 N PRO A 59 6.899 6.604 1.850 1.00 0.00 N ATOM 865 CA PRO A 59 7.285 6.824 3.237 1.00 0.00 C ATOM 866 C PRO A 59 6.083 6.770 4.184 1.00 0.00 C ATOM 867 O PRO A 59 4.935 6.665 3.749 1.00 0.00 O ATOM 868 CB PRO A 59 7.972 8.194 3.260 1.00 0.00 C ATOM 869 CG PRO A 59 7.321 8.928 2.091 1.00 0.00 C ATOM 870 CD PRO A 59 7.099 7.815 1.069 1.00 0.00 C ATOM 0 HA PRO A 59 7.953 6.039 3.591 1.00 0.00 H new ATOM 0 HB2 PRO A 59 7.806 8.712 4.204 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.051 8.106 3.130 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.383 9.401 2.383 1.00 0.00 H new ATOM 0 HG3 PRO A 59 7.966 9.714 1.698 1.00 0.00 H new ATOM 0 HD2 PRO A 59 6.232 8.025 0.442 1.00 0.00 H new ATOM 0 HD3 PRO A 59 7.957 7.716 0.404 1.00 0.00 H new ATOM 878 N SER A 60 6.369 6.827 5.491 1.00 0.00 N ATOM 879 CA SER A 60 5.388 6.674 6.544 1.00 0.00 C ATOM 880 C SER A 60 4.283 7.718 6.464 1.00 0.00 C ATOM 881 O SER A 60 4.540 8.911 6.311 1.00 0.00 O ATOM 882 CB SER A 60 6.060 6.703 7.913 1.00 0.00 C ATOM 883 OG SER A 60 7.210 7.525 7.912 1.00 0.00 O ATOM 0 H SER A 60 7.314 6.985 5.841 1.00 0.00 H new ATOM 0 HA SER A 60 4.917 5.701 6.403 1.00 0.00 H new ATOM 0 HB2 SER A 60 5.353 7.067 8.658 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.337 5.690 8.204 1.00 0.00 H new ATOM 0 HG SER A 60 7.615 7.522 8.804 1.00 0.00 H new ATOM 889 N CYS A 61 3.052 7.226 6.597 1.00 0.00 N ATOM 890 CA CYS A 61 1.835 8.022 6.591 1.00 0.00 C ATOM 891 C CYS A 61 1.527 8.558 7.989 1.00 0.00 C ATOM 892 O CYS A 61 2.200 8.218 8.963 1.00 0.00 O ATOM 893 CB CYS A 61 0.659 7.180 6.078 1.00 0.00 C ATOM 894 SG CYS A 61 -0.556 8.117 5.113 1.00 0.00 S ATOM 0 H CYS A 61 2.873 6.229 6.716 1.00 0.00 H new ATOM 0 HA CYS A 61 1.984 8.872 5.925 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.048 6.369 5.463 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.156 6.722 6.929 1.00 0.00 H new ATOM 899 N SER A 62 0.469 9.367 8.076 1.00 0.00 N ATOM 900 CA SER A 62 -0.136 9.793 9.327 1.00 0.00 C ATOM 901 C SER A 62 -1.017 8.662 9.864 1.00 0.00 C ATOM 902 O SER A 62 -2.001 8.326 9.169 1.00 0.00 O ATOM 903 CB SER A 62 -0.953 11.067 9.083 1.00 0.00 C ATOM 904 OG SER A 62 -1.912 10.853 8.066 1.00 0.00 O ATOM 905 OXT SER A 62 -0.689 8.152 10.959 1.00 0.00 O ATOM 0 H SER A 62 0.002 9.750 7.254 1.00 0.00 H new ATOM 0 HA SER A 62 0.631 10.016 10.069 1.00 0.00 H new ATOM 0 HB2 SER A 62 -1.452 11.368 10.004 1.00 0.00 H new ATOM 0 HB3 SER A 62 -0.289 11.883 8.799 1.00 0.00 H new ATOM 0 HG SER A 62 -2.289 9.953 8.156 1.00 0.00 H new TER 911 SER A 62