USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 416 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 Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -4.12! C(o=-4.1!,f=-7.4!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.241 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.528 K(o=-0.53,f=-4.1!) USER MOD Single : A 35 GLN : amide:sc= -0.555 X(o=-0.56,f=-0.2) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 160:sc= -2.18 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.243 X(o=-0.24,f=-0.084) USER MOD Single : A 58 THR OG1 : rot -170:sc= -0.21 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 -15.716 -2.825 0.559 1.00 0.00 N ATOM 46 CA CYS A 4 -14.933 -1.556 0.576 1.00 0.00 C ATOM 47 C CYS A 4 -13.441 -1.899 0.602 1.00 0.00 C ATOM 48 O CYS A 4 -12.874 -2.182 1.639 1.00 0.00 O ATOM 49 CB CYS A 4 -15.305 -0.746 1.822 1.00 0.00 C ATOM 50 SG CYS A 4 -16.992 -0.096 1.653 1.00 0.00 S ATOM 0 HA CYS A 4 -15.157 -0.964 -0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -15.235 -1.375 2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -14.601 0.075 1.957 1.00 0.00 H new ATOM 55 N ASP A 5 -12.807 -1.888 -0.538 1.00 0.00 N ATOM 56 CA ASP A 5 -11.358 -2.226 -0.598 1.00 0.00 C ATOM 57 C ASP A 5 -10.519 -1.001 -0.220 1.00 0.00 C ATOM 58 O ASP A 5 -9.322 -1.094 -0.032 1.00 0.00 O ATOM 59 CB ASP A 5 -11.006 -2.669 -2.020 1.00 0.00 C ATOM 60 CG ASP A 5 -9.535 -3.088 -2.076 1.00 0.00 C ATOM 61 OD1 ASP A 5 -9.198 -4.081 -1.454 1.00 0.00 O ATOM 62 OD2 ASP A 5 -8.772 -2.407 -2.743 1.00 0.00 O ATOM 0 H ASP A 5 -13.234 -1.658 -1.436 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.144 -3.032 0.104 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.643 -3.500 -2.321 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.190 -1.855 -2.722 1.00 0.00 H new ATOM 67 N CYS A 6 -11.132 0.145 -0.107 1.00 0.00 N ATOM 68 CA CYS A 6 -10.360 1.366 0.259 1.00 0.00 C ATOM 69 C CYS A 6 -11.070 2.099 1.399 1.00 0.00 C ATOM 70 O CYS A 6 -12.173 1.758 1.776 1.00 0.00 O ATOM 71 CB CYS A 6 -10.249 2.286 -0.959 1.00 0.00 C ATOM 72 SG CYS A 6 -11.889 2.908 -1.402 1.00 0.00 S ATOM 0 H CYS A 6 -12.131 0.289 -0.252 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.360 1.079 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.581 3.118 -0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.816 1.743 -1.799 1.00 0.00 H new ATOM 77 N SER A 7 -10.445 3.100 1.959 1.00 0.00 N ATOM 78 CA SER A 7 -11.085 3.844 3.080 1.00 0.00 C ATOM 79 C SER A 7 -11.429 5.268 2.633 1.00 0.00 C ATOM 80 O SER A 7 -12.235 5.940 3.246 1.00 0.00 O ATOM 81 CB SER A 7 -10.122 3.903 4.267 1.00 0.00 C ATOM 82 OG SER A 7 -10.597 3.053 5.303 1.00 0.00 O ATOM 0 H SER A 7 -9.520 3.434 1.688 1.00 0.00 H new ATOM 0 HA SER A 7 -12.000 3.330 3.374 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.124 3.593 3.956 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.039 4.927 4.631 1.00 0.00 H new ATOM 0 HG SER A 7 -9.980 3.088 6.064 1.00 0.00 H new ATOM 88 N SER A 8 -10.825 5.738 1.576 1.00 0.00 N ATOM 89 CA SER A 8 -11.124 7.120 1.106 1.00 0.00 C ATOM 90 C SER A 8 -12.252 7.075 0.065 1.00 0.00 C ATOM 91 O SER A 8 -12.114 6.436 -0.959 1.00 0.00 O ATOM 92 CB SER A 8 -9.869 7.722 0.472 1.00 0.00 C ATOM 93 OG SER A 8 -8.780 7.593 1.377 1.00 0.00 O ATOM 0 H SER A 8 -10.140 5.227 1.019 1.00 0.00 H new ATOM 0 HA SER A 8 -11.436 7.733 1.952 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.641 7.214 -0.465 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.036 8.772 0.233 1.00 0.00 H new ATOM 0 HG SER A 8 -7.973 7.976 0.974 1.00 0.00 H new ATOM 99 N PRO A 9 -13.335 7.756 0.354 1.00 0.00 N ATOM 100 CA PRO A 9 -14.501 7.809 -0.548 1.00 0.00 C ATOM 101 C PRO A 9 -14.241 8.789 -1.695 1.00 0.00 C ATOM 102 O PRO A 9 -15.065 8.971 -2.570 1.00 0.00 O ATOM 103 CB PRO A 9 -15.632 8.314 0.352 1.00 0.00 C ATOM 104 CG PRO A 9 -14.952 9.055 1.528 1.00 0.00 C ATOM 105 CD PRO A 9 -13.504 8.534 1.599 1.00 0.00 C ATOM 0 HA PRO A 9 -14.729 6.849 -1.011 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -16.297 8.982 -0.196 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -16.240 7.485 0.714 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -14.968 10.133 1.368 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -15.479 8.864 2.463 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -12.788 9.354 1.656 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.347 7.913 2.481 1.00 0.00 H new ATOM 113 N GLU A 10 -13.100 9.422 -1.696 1.00 0.00 N ATOM 114 CA GLU A 10 -12.784 10.388 -2.784 1.00 0.00 C ATOM 115 C GLU A 10 -11.588 9.872 -3.582 1.00 0.00 C ATOM 116 O GLU A 10 -10.874 10.627 -4.212 1.00 0.00 O ATOM 117 CB GLU A 10 -12.445 11.750 -2.176 1.00 0.00 C ATOM 118 CG GLU A 10 -12.210 12.765 -3.297 1.00 0.00 C ATOM 119 CD GLU A 10 -13.300 13.836 -3.253 1.00 0.00 C ATOM 120 OE1 GLU A 10 -14.406 13.546 -3.681 1.00 0.00 O ATOM 121 OE2 GLU A 10 -13.013 14.928 -2.791 1.00 0.00 O ATOM 0 H GLU A 10 -12.373 9.311 -0.989 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.646 10.493 -3.443 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.258 12.085 -1.532 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.556 11.670 -1.551 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.228 13.225 -3.185 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.218 12.263 -4.264 1.00 0.00 H new ATOM 128 N ASN A 11 -11.363 8.588 -3.557 1.00 0.00 N ATOM 129 CA ASN A 11 -10.215 8.015 -4.309 1.00 0.00 C ATOM 130 C ASN A 11 -10.708 7.501 -5.668 1.00 0.00 C ATOM 131 O ASN A 11 -11.742 6.869 -5.748 1.00 0.00 O ATOM 132 CB ASN A 11 -9.619 6.856 -3.507 1.00 0.00 C ATOM 133 CG ASN A 11 -8.101 6.825 -3.698 1.00 0.00 C ATOM 134 OD1 ASN A 11 -7.494 7.831 -4.007 1.00 0.00 O ATOM 135 ND2 ASN A 11 -7.459 5.703 -3.525 1.00 0.00 N ATOM 0 H ASN A 11 -11.928 7.909 -3.046 1.00 0.00 H new ATOM 0 HA ASN A 11 -9.454 8.780 -4.465 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.860 6.970 -2.450 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.056 5.912 -3.834 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.447 5.670 -3.649 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.969 4.858 -3.266 1.00 0.00 H new ATOM 142 N PRO A 12 -9.953 7.789 -6.700 1.00 0.00 N ATOM 143 CA PRO A 12 -10.291 7.367 -8.070 1.00 0.00 C ATOM 144 C PRO A 12 -9.934 5.892 -8.273 1.00 0.00 C ATOM 145 O PRO A 12 -10.516 5.208 -9.093 1.00 0.00 O ATOM 146 CB PRO A 12 -9.416 8.265 -8.948 1.00 0.00 C ATOM 147 CG PRO A 12 -8.240 8.733 -8.058 1.00 0.00 C ATOM 148 CD PRO A 12 -8.695 8.556 -6.599 1.00 0.00 C ATOM 0 HA PRO A 12 -11.352 7.460 -8.300 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.051 7.720 -9.819 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.985 9.117 -9.320 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.344 8.145 -8.259 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.990 9.774 -8.262 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.949 8.021 -6.012 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.854 9.518 -6.112 1.00 0.00 H new ATOM 156 N CYS A 13 -8.982 5.401 -7.531 1.00 0.00 N ATOM 157 CA CYS A 13 -8.582 3.974 -7.675 1.00 0.00 C ATOM 158 C CYS A 13 -9.749 3.070 -7.271 1.00 0.00 C ATOM 159 O CYS A 13 -10.028 2.075 -7.914 1.00 0.00 O ATOM 160 CB CYS A 13 -7.382 3.694 -6.768 1.00 0.00 C ATOM 161 SG CYS A 13 -5.990 4.731 -7.275 1.00 0.00 S ATOM 0 H CYS A 13 -8.462 5.928 -6.829 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.313 3.773 -8.712 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.642 3.898 -5.729 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.106 2.641 -6.827 1.00 0.00 H new ATOM 166 N CYS A 14 -10.433 3.402 -6.212 1.00 0.00 N ATOM 167 CA CYS A 14 -11.576 2.555 -5.771 1.00 0.00 C ATOM 168 C CYS A 14 -12.887 3.325 -5.936 1.00 0.00 C ATOM 169 O CYS A 14 -12.995 4.476 -5.562 1.00 0.00 O ATOM 170 CB CYS A 14 -11.394 2.181 -4.298 1.00 0.00 C ATOM 171 SG CYS A 14 -11.643 3.649 -3.264 1.00 0.00 S ATOM 0 H CYS A 14 -10.250 4.222 -5.633 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.608 1.652 -6.380 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.104 1.403 -4.019 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.396 1.774 -4.136 1.00 0.00 H new ATOM 176 N ASP A 15 -13.889 2.694 -6.480 1.00 0.00 N ATOM 177 CA ASP A 15 -15.196 3.380 -6.653 1.00 0.00 C ATOM 178 C ASP A 15 -15.704 3.833 -5.286 1.00 0.00 C ATOM 179 O ASP A 15 -15.644 3.098 -4.320 1.00 0.00 O ATOM 180 CB ASP A 15 -16.201 2.406 -7.267 1.00 0.00 C ATOM 181 CG ASP A 15 -17.374 3.189 -7.859 1.00 0.00 C ATOM 182 OD1 ASP A 15 -17.225 4.385 -8.049 1.00 0.00 O ATOM 183 OD2 ASP A 15 -18.400 2.582 -8.112 1.00 0.00 O ATOM 0 H ASP A 15 -13.858 1.730 -6.813 1.00 0.00 H new ATOM 0 HA ASP A 15 -15.077 4.243 -7.309 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -15.719 1.810 -8.042 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.560 1.711 -6.508 1.00 0.00 H new ATOM 188 N ALA A 16 -16.203 5.034 -5.195 1.00 0.00 N ATOM 189 CA ALA A 16 -16.715 5.529 -3.886 1.00 0.00 C ATOM 190 C ALA A 16 -18.049 4.848 -3.572 1.00 0.00 C ATOM 191 O ALA A 16 -18.355 4.559 -2.432 1.00 0.00 O ATOM 192 CB ALA A 16 -16.915 7.044 -3.958 1.00 0.00 C ATOM 0 H ALA A 16 -16.279 5.694 -5.969 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.996 5.297 -3.100 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -17.290 7.407 -3.001 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.964 7.526 -4.182 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -17.635 7.279 -4.742 1.00 0.00 H new ATOM 198 N ALA A 17 -18.842 4.587 -4.575 1.00 0.00 N ATOM 199 CA ALA A 17 -20.156 3.922 -4.334 1.00 0.00 C ATOM 200 C ALA A 17 -19.919 2.486 -3.860 1.00 0.00 C ATOM 201 O ALA A 17 -20.597 1.992 -2.981 1.00 0.00 O ATOM 202 CB ALA A 17 -20.961 3.903 -5.634 1.00 0.00 C ATOM 0 H ALA A 17 -18.638 4.805 -5.550 1.00 0.00 H new ATOM 0 HA ALA A 17 -20.709 4.471 -3.571 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -21.921 3.418 -5.460 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.127 4.925 -5.974 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.409 3.353 -6.396 1.00 0.00 H new ATOM 208 N THR A 18 -18.962 1.813 -4.437 1.00 0.00 N ATOM 209 CA THR A 18 -18.679 0.409 -4.020 1.00 0.00 C ATOM 210 C THR A 18 -17.355 0.365 -3.249 1.00 0.00 C ATOM 211 O THR A 18 -16.829 -0.692 -2.969 1.00 0.00 O ATOM 212 CB THR A 18 -18.578 -0.497 -5.256 1.00 0.00 C ATOM 213 OG1 THR A 18 -17.211 -0.679 -5.594 1.00 0.00 O ATOM 214 CG2 THR A 18 -19.314 0.140 -6.437 1.00 0.00 C ATOM 0 H THR A 18 -18.363 2.174 -5.180 1.00 0.00 H new ATOM 0 HA THR A 18 -19.490 0.056 -3.383 1.00 0.00 H new ATOM 0 HB THR A 18 -19.035 -1.461 -5.031 1.00 0.00 H new ATOM 0 HG1 THR A 18 -17.143 -1.258 -6.382 1.00 0.00 H new ATOM 0 HG21 THR A 18 -19.236 -0.511 -7.308 1.00 0.00 H new ATOM 0 HG22 THR A 18 -20.364 0.278 -6.180 1.00 0.00 H new ATOM 0 HG23 THR A 18 -18.867 1.107 -6.666 1.00 0.00 H new ATOM 222 N CYS A 19 -16.819 1.511 -2.911 1.00 0.00 N ATOM 223 CA CYS A 19 -15.524 1.570 -2.159 1.00 0.00 C ATOM 224 C CYS A 19 -14.596 0.437 -2.591 1.00 0.00 C ATOM 225 O CYS A 19 -13.918 -0.155 -1.779 1.00 0.00 O ATOM 226 CB CYS A 19 -15.769 1.458 -0.647 1.00 0.00 C ATOM 227 SG CYS A 19 -17.190 0.388 -0.304 1.00 0.00 S ATOM 0 H CYS A 19 -17.228 2.421 -3.126 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.057 2.529 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -14.880 1.058 -0.159 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.944 2.449 -0.228 1.00 0.00 H new ATOM 232 N LYS A 20 -14.548 0.126 -3.852 1.00 0.00 N ATOM 233 CA LYS A 20 -13.648 -0.976 -4.298 1.00 0.00 C ATOM 234 C LYS A 20 -12.951 -0.578 -5.601 1.00 0.00 C ATOM 235 O LYS A 20 -13.348 0.355 -6.268 1.00 0.00 O ATOM 236 CB LYS A 20 -14.470 -2.246 -4.521 1.00 0.00 C ATOM 237 CG LYS A 20 -15.072 -2.709 -3.190 1.00 0.00 C ATOM 238 CD LYS A 20 -14.464 -4.055 -2.795 1.00 0.00 C ATOM 239 CE LYS A 20 -14.896 -5.126 -3.798 1.00 0.00 C ATOM 240 NZ LYS A 20 -13.694 -5.847 -4.303 1.00 0.00 N ATOM 0 H LYS A 20 -15.086 0.580 -4.590 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.895 -1.161 -3.532 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -15.263 -2.056 -5.244 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.839 -3.031 -4.939 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.878 -1.969 -2.414 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -16.154 -2.800 -3.280 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.377 -3.982 -2.771 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.787 -4.331 -1.791 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.582 -5.828 -3.324 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -15.433 -4.667 -4.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.987 -6.575 -4.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.055 -5.172 -4.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.199 -6.297 -3.507 1.00 0.00 H new ATOM 254 N LEU A 21 -11.910 -1.276 -5.966 1.00 0.00 N ATOM 255 CA LEU A 21 -11.188 -0.931 -7.224 1.00 0.00 C ATOM 256 C LEU A 21 -12.147 -1.049 -8.408 1.00 0.00 C ATOM 257 O LEU A 21 -12.592 -2.125 -8.754 1.00 0.00 O ATOM 258 CB LEU A 21 -10.016 -1.895 -7.420 1.00 0.00 C ATOM 259 CG LEU A 21 -8.746 -1.286 -6.824 1.00 0.00 C ATOM 260 CD1 LEU A 21 -8.693 -1.585 -5.325 1.00 0.00 C ATOM 261 CD2 LEU A 21 -7.524 -1.897 -7.509 1.00 0.00 C ATOM 0 H LEU A 21 -11.529 -2.068 -5.449 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.812 0.090 -7.160 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.233 -2.850 -6.941 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.871 -2.097 -8.481 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.750 -0.207 -6.978 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.788 -1.151 -4.899 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.567 -1.153 -4.837 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.686 -2.664 -5.169 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.616 -1.465 -7.087 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.520 -2.976 -7.352 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.563 -1.686 -8.578 1.00 0.00 H new ATOM 273 N ARG A 22 -12.478 0.052 -9.027 1.00 0.00 N ATOM 274 CA ARG A 22 -13.419 -0.004 -10.180 1.00 0.00 C ATOM 275 C ARG A 22 -12.663 -0.335 -11.475 1.00 0.00 C ATOM 276 O ARG A 22 -13.051 -1.231 -12.198 1.00 0.00 O ATOM 277 CB ARG A 22 -14.124 1.345 -10.335 1.00 0.00 C ATOM 278 CG ARG A 22 -15.611 1.111 -10.608 1.00 0.00 C ATOM 279 CD ARG A 22 -15.980 1.712 -11.967 1.00 0.00 C ATOM 280 NE ARG A 22 -17.334 1.238 -12.369 1.00 0.00 N ATOM 281 CZ ARG A 22 -17.498 0.016 -12.796 1.00 0.00 C ATOM 282 NH1 ARG A 22 -16.987 -0.351 -13.940 1.00 0.00 N ATOM 283 NH2 ARG A 22 -18.174 -0.841 -12.080 1.00 0.00 N ATOM 0 H ARG A 22 -12.139 0.983 -8.785 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.155 -0.785 -9.991 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -13.998 1.940 -9.430 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.677 1.910 -11.153 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.830 0.043 -10.599 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.212 1.567 -9.821 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.966 2.800 -11.911 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.244 1.422 -12.717 1.00 0.00 H new ATOM 0 HE ARG A 22 -18.133 1.869 -12.310 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.459 0.318 -14.501 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -17.116 -1.306 -14.273 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -18.574 -0.555 -11.186 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -18.302 -1.796 -12.414 1.00 0.00 H new ATOM 297 N PRO A 23 -11.614 0.404 -11.737 1.00 0.00 N ATOM 298 CA PRO A 23 -10.795 0.219 -12.949 1.00 0.00 C ATOM 299 C PRO A 23 -9.823 -0.952 -12.774 1.00 0.00 C ATOM 300 O PRO A 23 -9.607 -1.436 -11.680 1.00 0.00 O ATOM 301 CB PRO A 23 -10.034 1.542 -13.069 1.00 0.00 C ATOM 302 CG PRO A 23 -10.015 2.168 -11.653 1.00 0.00 C ATOM 303 CD PRO A 23 -11.145 1.491 -10.853 1.00 0.00 C ATOM 0 HA PRO A 23 -11.389 -0.013 -13.833 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.020 1.375 -13.433 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.523 2.207 -13.781 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.050 2.007 -11.172 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.170 3.246 -11.704 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -10.782 1.102 -9.902 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -11.947 2.193 -10.625 1.00 0.00 H new ATOM 311 N GLY A 24 -9.233 -1.410 -13.846 1.00 0.00 N ATOM 312 CA GLY A 24 -8.275 -2.547 -13.744 1.00 0.00 C ATOM 313 C GLY A 24 -7.072 -2.120 -12.903 1.00 0.00 C ATOM 314 O GLY A 24 -5.999 -1.870 -13.417 1.00 0.00 O ATOM 0 H GLY A 24 -9.374 -1.045 -14.788 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.763 -3.409 -13.290 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.948 -2.853 -14.738 1.00 0.00 H new ATOM 318 N ALA A 25 -7.242 -2.032 -11.615 1.00 0.00 N ATOM 319 CA ALA A 25 -6.110 -1.618 -10.740 1.00 0.00 C ATOM 320 C ALA A 25 -5.820 -2.726 -9.726 1.00 0.00 C ATOM 321 O ALA A 25 -6.578 -3.665 -9.586 1.00 0.00 O ATOM 322 CB ALA A 25 -6.488 -0.333 -10.000 1.00 0.00 C ATOM 0 H ALA A 25 -8.117 -2.229 -11.129 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.222 -1.441 -11.347 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.662 -0.026 -9.358 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.698 0.455 -10.723 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.374 -0.511 -9.391 1.00 0.00 H new ATOM 328 N GLN A 26 -4.730 -2.625 -9.017 1.00 0.00 N ATOM 329 CA GLN A 26 -4.397 -3.675 -8.015 1.00 0.00 C ATOM 330 C GLN A 26 -4.936 -3.265 -6.644 1.00 0.00 C ATOM 331 O GLN A 26 -5.509 -4.062 -5.929 1.00 0.00 O ATOM 332 CB GLN A 26 -2.879 -3.839 -7.934 1.00 0.00 C ATOM 333 CG GLN A 26 -2.429 -4.940 -8.893 1.00 0.00 C ATOM 334 CD GLN A 26 -2.592 -4.457 -10.335 1.00 0.00 C ATOM 335 OE1 GLN A 26 -2.098 -3.407 -10.696 1.00 0.00 O ATOM 336 NE2 GLN A 26 -3.269 -5.184 -11.181 1.00 0.00 N ATOM 0 H GLN A 26 -4.057 -1.862 -9.088 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.851 -4.619 -8.317 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.388 -2.899 -8.187 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.584 -4.088 -6.915 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.388 -5.201 -8.701 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.019 -5.842 -8.731 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.684 -6.065 -10.878 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.383 -4.871 -12.145 1.00 0.00 H new ATOM 345 N CYS A 27 -4.749 -2.029 -6.272 1.00 0.00 N ATOM 346 CA CYS A 27 -5.244 -1.569 -4.947 1.00 0.00 C ATOM 347 C CYS A 27 -5.863 -0.174 -5.101 1.00 0.00 C ATOM 348 O CYS A 27 -5.718 0.473 -6.119 1.00 0.00 O ATOM 349 CB CYS A 27 -4.059 -1.568 -3.949 1.00 0.00 C ATOM 350 SG CYS A 27 -3.936 -0.006 -3.020 1.00 0.00 S ATOM 0 H CYS A 27 -4.275 -1.318 -6.829 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.015 -2.236 -4.562 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.176 -2.396 -3.249 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.130 -1.739 -4.492 1.00 0.00 H new ATOM 355 N GLY A 28 -6.538 0.295 -4.088 1.00 0.00 N ATOM 356 CA GLY A 28 -7.152 1.645 -4.163 1.00 0.00 C ATOM 357 C GLY A 28 -6.233 2.632 -3.469 1.00 0.00 C ATOM 358 O GLY A 28 -6.006 3.730 -3.938 1.00 0.00 O ATOM 0 H GLY A 28 -6.690 -0.202 -3.210 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.303 1.935 -5.203 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.133 1.642 -3.687 1.00 0.00 H new ATOM 362 N GLU A 29 -5.703 2.250 -2.350 1.00 0.00 N ATOM 363 CA GLU A 29 -4.798 3.162 -1.621 1.00 0.00 C ATOM 364 C GLU A 29 -3.743 2.348 -0.868 1.00 0.00 C ATOM 365 O GLU A 29 -3.981 1.223 -0.471 1.00 0.00 O ATOM 366 CB GLU A 29 -5.631 3.984 -0.649 1.00 0.00 C ATOM 367 CG GLU A 29 -6.342 3.049 0.331 1.00 0.00 C ATOM 368 CD GLU A 29 -6.276 3.639 1.740 1.00 0.00 C ATOM 369 OE1 GLU A 29 -5.186 3.987 2.163 1.00 0.00 O ATOM 370 OE2 GLU A 29 -7.315 3.735 2.370 1.00 0.00 O ATOM 0 H GLU A 29 -5.858 1.344 -1.909 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.284 3.826 -2.316 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.993 4.681 -0.105 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.362 4.581 -1.194 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.381 2.913 0.031 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.874 2.065 0.315 1.00 0.00 H new ATOM 377 N GLY A 30 -2.578 2.902 -0.668 1.00 0.00 N ATOM 378 CA GLY A 30 -1.513 2.152 0.058 1.00 0.00 C ATOM 379 C GLY A 30 -0.141 2.704 -0.339 1.00 0.00 C ATOM 380 O GLY A 30 0.049 3.189 -1.437 1.00 0.00 O ATOM 0 H GLY A 30 -2.318 3.839 -0.975 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.657 2.245 1.134 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.573 1.090 -0.181 1.00 0.00 H new ATOM 384 N LEU A 31 0.819 2.633 0.544 1.00 0.00 N ATOM 385 CA LEU A 31 2.174 3.154 0.211 1.00 0.00 C ATOM 386 C LEU A 31 2.686 2.462 -1.052 1.00 0.00 C ATOM 387 O LEU A 31 3.526 2.981 -1.761 1.00 0.00 O ATOM 388 CB LEU A 31 3.133 2.866 1.369 1.00 0.00 C ATOM 389 CG LEU A 31 2.888 3.868 2.497 1.00 0.00 C ATOM 390 CD1 LEU A 31 3.327 3.257 3.829 1.00 0.00 C ATOM 391 CD2 LEU A 31 3.694 5.140 2.231 1.00 0.00 C ATOM 0 H LEU A 31 0.723 2.237 1.479 1.00 0.00 H new ATOM 0 HA LEU A 31 2.118 4.230 0.044 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.985 1.849 1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.165 2.934 1.026 1.00 0.00 H new ATOM 0 HG LEU A 31 1.826 4.111 2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.152 3.972 4.633 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.754 2.350 4.020 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.388 3.013 3.785 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.520 5.856 3.035 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.755 4.896 2.186 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.382 5.577 1.282 1.00 0.00 H new ATOM 403 N CYS A 32 2.189 1.291 -1.336 1.00 0.00 N ATOM 404 CA CYS A 32 2.648 0.562 -2.549 1.00 0.00 C ATOM 405 C CYS A 32 1.560 0.603 -3.620 1.00 0.00 C ATOM 406 O CYS A 32 1.464 -0.274 -4.455 1.00 0.00 O ATOM 407 CB CYS A 32 2.946 -0.890 -2.186 1.00 0.00 C ATOM 408 SG CYS A 32 4.548 -1.356 -2.872 1.00 0.00 S ATOM 0 H CYS A 32 1.484 0.807 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 32 3.550 1.037 -2.934 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.951 -1.013 -1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.166 -1.543 -2.577 1.00 0.00 H new ATOM 413 N CYS A 33 0.741 1.614 -3.605 1.00 0.00 N ATOM 414 CA CYS A 33 -0.336 1.712 -4.627 1.00 0.00 C ATOM 415 C CYS A 33 -0.097 2.950 -5.492 1.00 0.00 C ATOM 416 O CYS A 33 -0.627 4.013 -5.234 1.00 0.00 O ATOM 417 CB CYS A 33 -1.690 1.817 -3.925 1.00 0.00 C ATOM 418 SG CYS A 33 -1.950 0.347 -2.900 1.00 0.00 S ATOM 0 H CYS A 33 0.770 2.378 -2.929 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.330 0.825 -5.261 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.724 2.715 -3.308 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.488 1.906 -4.662 1.00 0.00 H new ATOM 423 N GLU A 34 0.702 2.821 -6.515 1.00 0.00 N ATOM 424 CA GLU A 34 0.984 3.984 -7.400 1.00 0.00 C ATOM 425 C GLU A 34 0.079 3.912 -8.627 1.00 0.00 C ATOM 426 O GLU A 34 0.216 3.042 -9.464 1.00 0.00 O ATOM 427 CB GLU A 34 2.449 3.945 -7.841 1.00 0.00 C ATOM 428 CG GLU A 34 3.353 3.944 -6.606 1.00 0.00 C ATOM 429 CD GLU A 34 3.660 5.386 -6.198 1.00 0.00 C ATOM 430 OE1 GLU A 34 4.456 6.016 -6.876 1.00 0.00 O ATOM 431 OE2 GLU A 34 3.095 5.835 -5.215 1.00 0.00 O ATOM 0 H GLU A 34 1.174 1.955 -6.777 1.00 0.00 H new ATOM 0 HA GLU A 34 0.794 4.911 -6.860 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.635 3.055 -8.442 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.674 4.807 -8.469 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.865 3.419 -5.785 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.279 3.410 -6.820 1.00 0.00 H new ATOM 438 N GLN A 35 -0.852 4.817 -8.738 1.00 0.00 N ATOM 439 CA GLN A 35 -1.771 4.798 -9.908 1.00 0.00 C ATOM 440 C GLN A 35 -2.795 3.679 -9.724 1.00 0.00 C ATOM 441 O GLN A 35 -3.340 3.158 -10.678 1.00 0.00 O ATOM 442 CB GLN A 35 -0.971 4.556 -11.189 1.00 0.00 C ATOM 443 CG GLN A 35 -1.573 5.382 -12.327 1.00 0.00 C ATOM 444 CD GLN A 35 -2.183 4.444 -13.370 1.00 0.00 C ATOM 445 OE1 GLN A 35 -3.261 4.695 -13.872 1.00 0.00 O ATOM 446 NE2 GLN A 35 -1.536 3.366 -13.718 1.00 0.00 N ATOM 0 H GLN A 35 -1.016 5.569 -8.069 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.285 5.756 -9.984 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.072 4.832 -11.037 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -0.986 3.497 -11.446 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -2.336 6.056 -11.937 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.804 6.003 -12.786 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.631 3.156 -13.296 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.935 2.733 -14.412 1.00 0.00 H new ATOM 455 N CYS A 36 -3.063 3.307 -8.503 1.00 0.00 N ATOM 456 CA CYS A 36 -4.053 2.223 -8.255 1.00 0.00 C ATOM 457 C CYS A 36 -3.426 0.869 -8.594 1.00 0.00 C ATOM 458 O CYS A 36 -4.114 -0.112 -8.792 1.00 0.00 O ATOM 459 CB CYS A 36 -5.286 2.448 -9.134 1.00 0.00 C ATOM 460 SG CYS A 36 -5.670 4.216 -9.202 1.00 0.00 S ATOM 0 H CYS A 36 -2.639 3.707 -7.666 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.347 2.234 -7.205 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.103 2.066 -10.139 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.136 1.896 -8.733 1.00 0.00 H new ATOM 465 N LYS A 37 -2.123 0.806 -8.664 1.00 0.00 N ATOM 466 CA LYS A 37 -1.456 -0.486 -8.992 1.00 0.00 C ATOM 467 C LYS A 37 -0.426 -0.820 -7.911 1.00 0.00 C ATOM 468 O LYS A 37 0.001 0.038 -7.163 1.00 0.00 O ATOM 469 CB LYS A 37 -0.747 -0.364 -10.343 1.00 0.00 C ATOM 470 CG LYS A 37 -1.736 0.135 -11.397 1.00 0.00 C ATOM 471 CD LYS A 37 -2.023 -0.985 -12.397 1.00 0.00 C ATOM 472 CE LYS A 37 -1.982 -0.423 -13.819 1.00 0.00 C ATOM 473 NZ LYS A 37 -1.656 -1.517 -14.777 1.00 0.00 N ATOM 0 H LYS A 37 -1.493 1.593 -8.508 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.204 -1.277 -9.040 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.094 0.325 -10.263 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.340 -1.330 -10.640 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.661 0.457 -10.919 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.326 1.003 -11.914 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.287 -1.781 -12.288 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.000 -1.424 -12.196 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.944 0.023 -14.073 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.236 0.369 -13.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.628 -1.135 -15.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.729 -1.923 -14.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.383 -2.258 -14.718 1.00 0.00 H new ATOM 487 N PHE A 38 -0.017 -2.057 -7.825 1.00 0.00 N ATOM 488 CA PHE A 38 0.990 -2.433 -6.792 1.00 0.00 C ATOM 489 C PHE A 38 2.378 -2.001 -7.262 1.00 0.00 C ATOM 490 O PHE A 38 2.872 -2.463 -8.272 1.00 0.00 O ATOM 491 CB PHE A 38 0.986 -3.953 -6.587 1.00 0.00 C ATOM 492 CG PHE A 38 -0.284 -4.382 -5.892 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.829 -3.596 -4.868 1.00 0.00 C ATOM 494 CD2 PHE A 38 -0.916 -5.574 -6.268 1.00 0.00 C ATOM 495 CE1 PHE A 38 -2.004 -4.001 -4.224 1.00 0.00 C ATOM 496 CE2 PHE A 38 -2.091 -5.979 -5.623 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.635 -5.193 -4.601 1.00 0.00 C ATOM 0 H PHE A 38 -0.335 -2.820 -8.422 1.00 0.00 H new ATOM 0 HA PHE A 38 0.740 -1.939 -5.853 1.00 0.00 H new ATOM 0 HB2 PHE A 38 1.071 -4.457 -7.550 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.851 -4.250 -5.995 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.342 -2.677 -4.575 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.497 -6.181 -7.056 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.424 -3.394 -3.436 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.578 -6.898 -5.914 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.541 -5.506 -4.103 1.00 0.00 H new ATOM 507 N SER A 39 3.018 -1.123 -6.539 1.00 0.00 N ATOM 508 CA SER A 39 4.376 -0.676 -6.953 1.00 0.00 C ATOM 509 C SER A 39 5.309 -1.888 -6.993 1.00 0.00 C ATOM 510 O SER A 39 4.872 -3.019 -6.912 1.00 0.00 O ATOM 511 CB SER A 39 4.910 0.347 -5.949 1.00 0.00 C ATOM 512 OG SER A 39 3.966 1.400 -5.806 1.00 0.00 O ATOM 0 H SER A 39 2.660 -0.698 -5.683 1.00 0.00 H new ATOM 0 HA SER A 39 4.325 -0.216 -7.940 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.088 -0.131 -4.986 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.866 0.744 -6.290 1.00 0.00 H new ATOM 0 HG SER A 39 4.130 1.874 -4.964 1.00 0.00 H new ATOM 518 N ARG A 40 6.587 -1.667 -7.117 1.00 0.00 N ATOM 519 CA ARG A 40 7.535 -2.814 -7.162 1.00 0.00 C ATOM 520 C ARG A 40 8.060 -3.100 -5.753 1.00 0.00 C ATOM 521 O ARG A 40 7.838 -2.341 -4.831 1.00 0.00 O ATOM 522 CB ARG A 40 8.706 -2.469 -8.083 1.00 0.00 C ATOM 523 CG ARG A 40 9.238 -3.746 -8.735 1.00 0.00 C ATOM 524 CD ARG A 40 8.764 -3.815 -10.188 1.00 0.00 C ATOM 525 NE ARG A 40 8.532 -5.237 -10.565 1.00 0.00 N ATOM 526 CZ ARG A 40 9.108 -5.733 -11.626 1.00 0.00 C ATOM 527 NH1 ARG A 40 10.310 -5.347 -11.956 1.00 0.00 N ATOM 528 NH2 ARG A 40 8.483 -6.616 -12.357 1.00 0.00 N ATOM 0 H ARG A 40 7.016 -0.744 -7.189 1.00 0.00 H new ATOM 0 HA ARG A 40 7.020 -3.696 -7.542 1.00 0.00 H new ATOM 0 HB2 ARG A 40 8.384 -1.764 -8.849 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.498 -1.982 -7.514 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.327 -3.760 -8.696 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.888 -4.620 -8.186 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.846 -3.240 -10.310 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.509 -3.369 -10.847 1.00 0.00 H new ATOM 0 HE ARG A 40 7.923 -5.823 -9.994 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.799 -4.658 -11.385 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.760 -5.734 -12.785 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.544 -6.919 -12.099 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.934 -7.003 -13.186 1.00 0.00 H new ATOM 542 N ALA A 41 8.759 -4.189 -5.582 1.00 0.00 N ATOM 543 CA ALA A 41 9.301 -4.521 -4.234 1.00 0.00 C ATOM 544 C ALA A 41 10.658 -3.848 -4.062 1.00 0.00 C ATOM 545 O ALA A 41 11.266 -3.405 -5.015 1.00 0.00 O ATOM 546 CB ALA A 41 9.458 -6.038 -4.101 1.00 0.00 C ATOM 0 H ALA A 41 8.978 -4.862 -6.316 1.00 0.00 H new ATOM 0 HA ALA A 41 8.615 -4.165 -3.465 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.855 -6.278 -3.114 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.487 -6.517 -4.228 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.144 -6.401 -4.866 1.00 0.00 H new ATOM 552 N GLY A 42 11.132 -3.747 -2.853 1.00 0.00 N ATOM 553 CA GLY A 42 12.441 -3.080 -2.638 1.00 0.00 C ATOM 554 C GLY A 42 12.257 -1.592 -2.911 1.00 0.00 C ATOM 555 O GLY A 42 13.197 -0.876 -3.194 1.00 0.00 O ATOM 0 H GLY A 42 10.673 -4.095 -2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.788 -3.241 -1.617 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.197 -3.499 -3.302 1.00 0.00 H new ATOM 559 N LYS A 43 11.039 -1.122 -2.837 1.00 0.00 N ATOM 560 CA LYS A 43 10.787 0.325 -3.104 1.00 0.00 C ATOM 561 C LYS A 43 10.722 1.075 -1.773 1.00 0.00 C ATOM 562 O LYS A 43 10.087 0.641 -0.837 1.00 0.00 O ATOM 563 CB LYS A 43 9.464 0.480 -3.894 1.00 0.00 C ATOM 564 CG LYS A 43 8.544 1.541 -3.256 1.00 0.00 C ATOM 565 CD LYS A 43 9.126 2.937 -3.493 1.00 0.00 C ATOM 566 CE LYS A 43 8.706 3.436 -4.878 1.00 0.00 C ATOM 567 NZ LYS A 43 8.142 4.811 -4.763 1.00 0.00 N ATOM 0 H LYS A 43 10.213 -1.673 -2.605 1.00 0.00 H new ATOM 0 HA LYS A 43 11.595 0.745 -3.703 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.685 0.761 -4.924 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.946 -0.478 -3.929 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.544 1.475 -3.686 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.444 1.355 -2.187 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.774 3.625 -2.724 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.213 2.907 -3.420 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.564 3.439 -5.550 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.965 2.763 -5.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.857 5.149 -5.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.313 4.795 -4.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.862 5.450 -4.369 1.00 0.00 H new ATOM 581 N ILE A 44 11.357 2.204 -1.679 1.00 0.00 N ATOM 582 CA ILE A 44 11.295 2.956 -0.404 1.00 0.00 C ATOM 583 C ILE A 44 9.841 3.363 -0.151 1.00 0.00 C ATOM 584 O ILE A 44 9.302 4.232 -0.807 1.00 0.00 O ATOM 585 CB ILE A 44 12.213 4.188 -0.480 1.00 0.00 C ATOM 586 CG1 ILE A 44 13.560 3.829 0.144 1.00 0.00 C ATOM 587 CG2 ILE A 44 11.609 5.360 0.301 1.00 0.00 C ATOM 588 CD1 ILE A 44 13.328 3.378 1.587 1.00 0.00 C ATOM 0 H ILE A 44 11.910 2.634 -2.420 1.00 0.00 H new ATOM 0 HA ILE A 44 11.640 2.335 0.423 1.00 0.00 H new ATOM 0 HB ILE A 44 12.331 4.480 -1.523 1.00 0.00 H new ATOM 0 HG12 ILE A 44 14.041 3.035 -0.427 1.00 0.00 H new ATOM 0 HG13 ILE A 44 14.229 4.689 0.120 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.273 6.222 0.235 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.638 5.617 -0.122 1.00 0.00 H new ATOM 0 HG23 ILE A 44 11.486 5.076 1.346 1.00 0.00 H new ATOM 0 HD11 ILE A 44 14.282 3.118 2.045 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.863 4.187 2.151 1.00 0.00 H new ATOM 0 HD13 ILE A 44 12.673 2.507 1.595 1.00 0.00 H new ATOM 600 N CYS A 45 9.215 2.744 0.806 1.00 0.00 N ATOM 601 CA CYS A 45 7.799 3.093 1.120 1.00 0.00 C ATOM 602 C CYS A 45 7.766 3.857 2.438 1.00 0.00 C ATOM 603 O CYS A 45 6.826 4.563 2.742 1.00 0.00 O ATOM 604 CB CYS A 45 6.944 1.824 1.243 1.00 0.00 C ATOM 605 SG CYS A 45 7.946 0.437 1.842 1.00 0.00 S ATOM 0 H CYS A 45 9.620 2.010 1.387 1.00 0.00 H new ATOM 0 HA CYS A 45 7.393 3.706 0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 45 6.114 2.003 1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.511 1.575 0.274 1.00 0.00 H new ATOM 610 N ARG A 46 8.799 3.724 3.214 1.00 0.00 N ATOM 611 CA ARG A 46 8.856 4.442 4.516 1.00 0.00 C ATOM 612 C ARG A 46 10.310 4.515 4.986 1.00 0.00 C ATOM 613 O ARG A 46 11.135 3.705 4.612 1.00 0.00 O ATOM 614 CB ARG A 46 8.016 3.697 5.554 1.00 0.00 C ATOM 615 CG ARG A 46 7.026 4.669 6.199 1.00 0.00 C ATOM 616 CD ARG A 46 7.211 4.656 7.717 1.00 0.00 C ATOM 617 NE ARG A 46 6.105 3.879 8.344 1.00 0.00 N ATOM 618 CZ ARG A 46 6.373 2.802 9.032 1.00 0.00 C ATOM 619 NH1 ARG A 46 6.753 1.715 8.418 1.00 0.00 N ATOM 620 NH2 ARG A 46 6.259 2.812 10.331 1.00 0.00 N ATOM 0 H ARG A 46 9.612 3.146 3.003 1.00 0.00 H new ATOM 0 HA ARG A 46 8.459 5.450 4.395 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.479 2.874 5.081 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.662 3.260 6.315 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.184 5.676 5.812 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.005 4.386 5.944 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.173 4.212 7.973 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.218 5.676 8.102 1.00 0.00 H new ATOM 0 HE ARG A 46 5.139 4.188 8.236 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.840 1.707 7.402 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.963 0.873 8.954 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.960 3.661 10.810 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.468 1.970 10.868 1.00 0.00 H new ATOM 634 N ILE A 47 10.633 5.480 5.798 1.00 0.00 N ATOM 635 CA ILE A 47 12.035 5.601 6.283 1.00 0.00 C ATOM 636 C ILE A 47 12.225 4.716 7.519 1.00 0.00 C ATOM 637 O ILE A 47 11.273 4.289 8.141 1.00 0.00 O ATOM 638 CB ILE A 47 12.326 7.063 6.640 1.00 0.00 C ATOM 639 CG1 ILE A 47 13.839 7.282 6.695 1.00 0.00 C ATOM 640 CG2 ILE A 47 11.713 7.396 8.003 1.00 0.00 C ATOM 641 CD1 ILE A 47 14.207 8.511 5.861 1.00 0.00 C ATOM 0 H ILE A 47 9.989 6.190 6.147 1.00 0.00 H new ATOM 0 HA ILE A 47 12.723 5.278 5.501 1.00 0.00 H new ATOM 0 HB ILE A 47 11.889 7.712 5.881 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.160 7.420 7.727 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.359 6.402 6.315 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.923 8.436 8.252 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.635 7.243 7.964 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.145 6.747 8.765 1.00 0.00 H new ATOM 0 HD11 ILE A 47 15.285 8.668 5.900 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.900 8.354 4.827 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.698 9.388 6.261 1.00 0.00 H new ATOM 653 N ALA A 48 13.447 4.443 7.879 1.00 0.00 N ATOM 654 CA ALA A 48 13.697 3.593 9.075 1.00 0.00 C ATOM 655 C ALA A 48 13.986 4.489 10.281 1.00 0.00 C ATOM 656 O ALA A 48 15.086 4.975 10.456 1.00 0.00 O ATOM 657 CB ALA A 48 14.897 2.682 8.813 1.00 0.00 C ATOM 0 H ALA A 48 14.284 4.772 7.397 1.00 0.00 H new ATOM 0 HA ALA A 48 12.818 2.981 9.279 1.00 0.00 H new ATOM 0 HB1 ALA A 48 15.080 2.060 9.689 1.00 0.00 H new ATOM 0 HB2 ALA A 48 14.690 2.046 7.953 1.00 0.00 H new ATOM 0 HB3 ALA A 48 15.778 3.290 8.610 1.00 0.00 H new ATOM 663 N ARG A 49 13.006 4.714 11.113 1.00 0.00 N ATOM 664 CA ARG A 49 13.225 5.582 12.304 1.00 0.00 C ATOM 665 C ARG A 49 14.125 4.856 13.306 1.00 0.00 C ATOM 666 O ARG A 49 13.682 3.997 14.045 1.00 0.00 O ATOM 667 CB ARG A 49 11.878 5.897 12.958 1.00 0.00 C ATOM 668 CG ARG A 49 11.209 7.058 12.219 1.00 0.00 C ATOM 669 CD ARG A 49 11.718 8.385 12.786 1.00 0.00 C ATOM 670 NE ARG A 49 12.714 8.977 11.848 1.00 0.00 N ATOM 671 CZ ARG A 49 12.927 10.264 11.854 1.00 0.00 C ATOM 672 NH1 ARG A 49 12.075 11.069 11.280 1.00 0.00 N ATOM 673 NH2 ARG A 49 13.994 10.747 12.431 1.00 0.00 N ATOM 0 H ARG A 49 12.064 4.334 11.019 1.00 0.00 H new ATOM 0 HA ARG A 49 13.704 6.511 11.995 1.00 0.00 H new ATOM 0 HB2 ARG A 49 11.235 5.017 12.932 1.00 0.00 H new ATOM 0 HB3 ARG A 49 12.023 6.155 14.007 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.427 6.998 11.153 1.00 0.00 H new ATOM 0 HG3 ARG A 49 10.126 6.996 12.327 1.00 0.00 H new ATOM 0 HD2 ARG A 49 10.886 9.074 12.932 1.00 0.00 H new ATOM 0 HD3 ARG A 49 12.174 8.224 13.763 1.00 0.00 H new ATOM 0 HE ARG A 49 13.228 8.377 11.203 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.243 10.692 10.827 1.00 0.00 H new ATOM 0 HH12 ARG A 49 12.241 12.075 11.285 1.00 0.00 H new ATOM 0 HH21 ARG A 49 14.661 10.118 12.877 1.00 0.00 H new ATOM 0 HH22 ARG A 49 14.160 11.753 12.435 1.00 0.00 H new ATOM 687 N GLY A 50 15.384 5.193 13.336 1.00 0.00 N ATOM 688 CA GLY A 50 16.312 4.523 14.290 1.00 0.00 C ATOM 689 C GLY A 50 17.645 4.244 13.589 1.00 0.00 C ATOM 690 O GLY A 50 18.355 5.151 13.201 1.00 0.00 O ATOM 0 H GLY A 50 15.811 5.903 12.741 1.00 0.00 H new ATOM 0 HA2 GLY A 50 16.473 5.155 15.163 1.00 0.00 H new ATOM 0 HA3 GLY A 50 15.874 3.591 14.647 1.00 0.00 H new ATOM 694 N ASP A 51 17.992 2.996 13.425 1.00 0.00 N ATOM 695 CA ASP A 51 19.279 2.663 12.751 1.00 0.00 C ATOM 696 C ASP A 51 19.148 1.313 12.042 1.00 0.00 C ATOM 697 O ASP A 51 19.984 0.443 12.185 1.00 0.00 O ATOM 698 CB ASP A 51 20.394 2.583 13.796 1.00 0.00 C ATOM 699 CG ASP A 51 21.397 3.714 13.564 1.00 0.00 C ATOM 700 OD1 ASP A 51 22.326 3.509 12.800 1.00 0.00 O ATOM 701 OD2 ASP A 51 21.220 4.767 14.156 1.00 0.00 O ATOM 0 H ASP A 51 17.440 2.194 13.728 1.00 0.00 H new ATOM 0 HA ASP A 51 19.519 3.436 12.021 1.00 0.00 H new ATOM 0 HB2 ASP A 51 19.973 2.657 14.798 1.00 0.00 H new ATOM 0 HB3 ASP A 51 20.897 1.618 13.732 1.00 0.00 H new ATOM 706 N TRP A 52 18.104 1.131 11.281 1.00 0.00 N ATOM 707 CA TRP A 52 17.919 -0.165 10.566 1.00 0.00 C ATOM 708 C TRP A 52 17.629 0.105 9.086 1.00 0.00 C ATOM 709 O TRP A 52 17.704 1.226 8.623 1.00 0.00 O ATOM 710 CB TRP A 52 16.749 -0.949 11.181 1.00 0.00 C ATOM 711 CG TRP A 52 15.886 -0.038 12.001 1.00 0.00 C ATOM 712 CD1 TRP A 52 14.964 0.818 11.503 1.00 0.00 C ATOM 713 CD2 TRP A 52 15.851 0.120 13.449 1.00 0.00 C ATOM 714 NE1 TRP A 52 14.365 1.491 12.553 1.00 0.00 N ATOM 715 CE2 TRP A 52 14.879 1.096 13.773 1.00 0.00 C ATOM 716 CE3 TRP A 52 16.562 -0.482 14.502 1.00 0.00 C ATOM 717 CZ2 TRP A 52 14.621 1.461 15.095 1.00 0.00 C ATOM 718 CZ3 TRP A 52 16.305 -0.118 15.834 1.00 0.00 C ATOM 719 CH2 TRP A 52 15.336 0.852 16.129 1.00 0.00 C ATOM 0 H TRP A 52 17.371 1.823 11.123 1.00 0.00 H new ATOM 0 HA TRP A 52 18.831 -0.755 10.661 1.00 0.00 H new ATOM 0 HB2 TRP A 52 16.156 -1.409 10.391 1.00 0.00 H new ATOM 0 HB3 TRP A 52 17.132 -1.757 11.804 1.00 0.00 H new ATOM 0 HD1 TRP A 52 14.733 0.954 10.457 1.00 0.00 H new ATOM 0 HE1 TRP A 52 13.633 2.193 12.440 1.00 0.00 H new ATOM 0 HE3 TRP A 52 17.311 -1.229 14.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 13.874 2.209 15.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 16.856 -0.588 16.635 1.00 0.00 H new ATOM 0 HH2 TRP A 52 15.143 1.128 17.155 1.00 0.00 H new ATOM 730 N ASN A 53 17.304 -0.917 8.341 1.00 0.00 N ATOM 731 CA ASN A 53 17.013 -0.723 6.890 1.00 0.00 C ATOM 732 C ASN A 53 15.697 0.041 6.726 1.00 0.00 C ATOM 733 O ASN A 53 14.715 -0.248 7.379 1.00 0.00 O ATOM 734 CB ASN A 53 16.895 -2.089 6.210 1.00 0.00 C ATOM 735 CG ASN A 53 18.141 -2.353 5.363 1.00 0.00 C ATOM 736 OD1 ASN A 53 18.754 -3.397 5.474 1.00 0.00 O ATOM 737 ND2 ASN A 53 18.545 -1.446 4.516 1.00 0.00 N ATOM 0 H ASN A 53 17.227 -1.878 8.674 1.00 0.00 H new ATOM 0 HA ASN A 53 17.821 -0.153 6.432 1.00 0.00 H new ATOM 0 HB2 ASN A 53 16.782 -2.871 6.961 1.00 0.00 H new ATOM 0 HB3 ASN A 53 16.004 -2.118 5.583 1.00 0.00 H new ATOM 0 HD21 ASN A 53 19.375 -1.613 3.947 1.00 0.00 H new ATOM 0 HD22 ASN A 53 18.031 -0.570 4.423 1.00 0.00 H new ATOM 744 N ASP A 54 15.669 1.012 5.853 1.00 0.00 N ATOM 745 CA ASP A 54 14.413 1.790 5.642 1.00 0.00 C ATOM 746 C ASP A 54 13.292 0.836 5.223 1.00 0.00 C ATOM 747 O ASP A 54 13.505 -0.347 5.051 1.00 0.00 O ATOM 748 CB ASP A 54 14.637 2.826 4.539 1.00 0.00 C ATOM 749 CG ASP A 54 15.314 4.064 5.131 1.00 0.00 C ATOM 750 OD1 ASP A 54 16.017 3.916 6.117 1.00 0.00 O ATOM 751 OD2 ASP A 54 15.118 5.139 4.588 1.00 0.00 O ATOM 0 H ASP A 54 16.460 1.300 5.277 1.00 0.00 H new ATOM 0 HA ASP A 54 14.136 2.296 6.567 1.00 0.00 H new ATOM 0 HB2 ASP A 54 15.257 2.403 3.748 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.685 3.101 4.085 1.00 0.00 H new ATOM 756 N ASP A 55 12.099 1.339 5.057 1.00 0.00 N ATOM 757 CA ASP A 55 10.973 0.454 4.648 1.00 0.00 C ATOM 758 C ASP A 55 11.047 0.198 3.140 1.00 0.00 C ATOM 759 O ASP A 55 11.228 1.108 2.354 1.00 0.00 O ATOM 760 CB ASP A 55 9.642 1.130 4.989 1.00 0.00 C ATOM 761 CG ASP A 55 9.054 0.496 6.251 1.00 0.00 C ATOM 762 OD1 ASP A 55 9.798 -0.164 6.960 1.00 0.00 O ATOM 763 OD2 ASP A 55 7.872 0.679 6.487 1.00 0.00 O ATOM 0 H ASP A 55 11.856 2.321 5.187 1.00 0.00 H new ATOM 0 HA ASP A 55 11.044 -0.495 5.180 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.794 2.198 5.143 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.945 1.024 4.158 1.00 0.00 H new ATOM 768 N ARG A 56 10.912 -1.033 2.731 1.00 0.00 N ATOM 769 CA ARG A 56 10.977 -1.352 1.276 1.00 0.00 C ATOM 770 C ARG A 56 9.651 -1.961 0.827 1.00 0.00 C ATOM 771 O ARG A 56 9.135 -2.879 1.432 1.00 0.00 O ATOM 772 CB ARG A 56 12.109 -2.349 1.025 1.00 0.00 C ATOM 773 CG ARG A 56 13.458 -1.656 1.237 1.00 0.00 C ATOM 774 CD ARG A 56 13.785 -0.788 0.020 1.00 0.00 C ATOM 775 NE ARG A 56 14.846 0.195 0.381 1.00 0.00 N ATOM 776 CZ ARG A 56 15.915 0.303 -0.361 1.00 0.00 C ATOM 777 NH1 ARG A 56 16.624 -0.756 -0.642 1.00 0.00 N ATOM 778 NH2 ARG A 56 16.275 1.470 -0.818 1.00 0.00 N ATOM 0 H ARG A 56 10.759 -1.834 3.343 1.00 0.00 H new ATOM 0 HA ARG A 56 11.165 -0.439 0.711 1.00 0.00 H new ATOM 0 HB2 ARG A 56 12.015 -3.199 1.700 1.00 0.00 H new ATOM 0 HB3 ARG A 56 12.045 -2.740 0.010 1.00 0.00 H new ATOM 0 HG2 ARG A 56 13.425 -1.041 2.137 1.00 0.00 H new ATOM 0 HG3 ARG A 56 14.241 -2.400 1.387 1.00 0.00 H new ATOM 0 HD2 ARG A 56 14.120 -1.414 -0.807 1.00 0.00 H new ATOM 0 HD3 ARG A 56 12.890 -0.266 -0.318 1.00 0.00 H new ATOM 0 HE ARG A 56 14.737 0.783 1.207 1.00 0.00 H new ATOM 0 HH11 ARG A 56 16.343 -1.668 -0.282 1.00 0.00 H new ATOM 0 HH12 ARG A 56 17.459 -0.672 -1.222 1.00 0.00 H new ATOM 0 HH21 ARG A 56 15.722 2.298 -0.596 1.00 0.00 H new ATOM 0 HH22 ARG A 56 17.110 1.555 -1.398 1.00 0.00 H new ATOM 792 N CYS A 57 9.102 -1.453 -0.238 1.00 0.00 N ATOM 793 CA CYS A 57 7.815 -1.985 -0.750 1.00 0.00 C ATOM 794 C CYS A 57 7.985 -3.456 -1.105 1.00 0.00 C ATOM 795 O CYS A 57 9.061 -3.883 -1.484 1.00 0.00 O ATOM 796 CB CYS A 57 7.423 -1.209 -2.000 1.00 0.00 C ATOM 797 SG CYS A 57 5.862 -0.350 -1.719 1.00 0.00 S ATOM 0 H CYS A 57 9.495 -0.684 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 57 7.041 -1.880 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 57 8.203 -0.491 -2.254 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.328 -1.889 -2.847 1.00 0.00 H new ATOM 802 N THR A 58 6.933 -4.224 -0.985 1.00 0.00 N ATOM 803 CA THR A 58 7.010 -5.678 -1.308 1.00 0.00 C ATOM 804 C THR A 58 6.839 -5.886 -2.816 1.00 0.00 C ATOM 805 O THR A 58 7.170 -6.927 -3.347 1.00 0.00 O ATOM 806 CB THR A 58 5.896 -6.420 -0.567 1.00 0.00 C ATOM 807 OG1 THR A 58 5.190 -5.506 0.261 1.00 0.00 O ATOM 808 CG2 THR A 58 6.503 -7.529 0.293 1.00 0.00 C ATOM 0 H THR A 58 6.016 -3.902 -0.674 1.00 0.00 H new ATOM 0 HA THR A 58 7.981 -6.064 -0.999 1.00 0.00 H new ATOM 0 HB THR A 58 5.209 -6.861 -1.290 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.584 -6.000 0.852 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.708 -8.057 0.820 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.043 -8.229 -0.344 1.00 0.00 H new ATOM 0 HG23 THR A 58 7.191 -7.093 1.017 1.00 0.00 H new ATOM 816 N GLY A 59 6.321 -4.908 -3.507 1.00 0.00 N ATOM 817 CA GLY A 59 6.130 -5.059 -4.978 1.00 0.00 C ATOM 818 C GLY A 59 4.921 -5.957 -5.248 1.00 0.00 C ATOM 819 O GLY A 59 4.777 -6.517 -6.316 1.00 0.00 O ATOM 0 H GLY A 59 6.022 -4.013 -3.119 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.980 -4.082 -5.438 1.00 0.00 H new ATOM 0 HA3 GLY A 59 7.024 -5.490 -5.429 1.00 0.00 H new ATOM 823 N GLN A 60 4.051 -6.097 -4.287 1.00 0.00 N ATOM 824 CA GLN A 60 2.850 -6.958 -4.485 1.00 0.00 C ATOM 825 C GLN A 60 1.733 -6.509 -3.541 1.00 0.00 C ATOM 826 O GLN A 60 0.568 -6.542 -3.884 1.00 0.00 O ATOM 827 CB GLN A 60 3.211 -8.415 -4.189 1.00 0.00 C ATOM 828 CG GLN A 60 2.757 -9.301 -5.351 1.00 0.00 C ATOM 829 CD GLN A 60 1.699 -10.289 -4.858 1.00 0.00 C ATOM 830 OE1 GLN A 60 0.547 -9.935 -4.697 1.00 0.00 O ATOM 831 NE2 GLN A 60 2.043 -11.523 -4.606 1.00 0.00 N ATOM 0 H GLN A 60 4.119 -5.652 -3.372 1.00 0.00 H new ATOM 0 HA GLN A 60 2.510 -6.869 -5.517 1.00 0.00 H new ATOM 0 HB2 GLN A 60 4.287 -8.512 -4.043 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.734 -8.738 -3.264 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.349 -8.686 -6.153 1.00 0.00 H new ATOM 0 HG3 GLN A 60 3.609 -9.841 -5.765 1.00 0.00 H new ATOM 0 HE21 GLN A 60 3.009 -11.821 -4.741 1.00 0.00 H new ATOM 0 HE22 GLN A 60 1.346 -12.189 -4.274 1.00 0.00 H new ATOM 840 N SER A 61 2.076 -6.089 -2.354 1.00 0.00 N ATOM 841 CA SER A 61 1.029 -5.641 -1.393 1.00 0.00 C ATOM 842 C SER A 61 0.714 -4.164 -1.635 1.00 0.00 C ATOM 843 O SER A 61 1.471 -3.458 -2.268 1.00 0.00 O ATOM 844 CB SER A 61 1.541 -5.823 0.037 1.00 0.00 C ATOM 845 OG SER A 61 1.410 -7.188 0.412 1.00 0.00 O ATOM 0 H SER A 61 3.034 -6.037 -2.009 1.00 0.00 H new ATOM 0 HA SER A 61 0.126 -6.234 -1.536 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.584 -5.514 0.104 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.976 -5.190 0.721 1.00 0.00 H new ATOM 0 HG SER A 61 1.739 -7.309 1.327 1.00 0.00 H new ATOM 851 N ALA A 62 -0.394 -3.691 -1.135 1.00 0.00 N ATOM 852 CA ALA A 62 -0.749 -2.256 -1.336 1.00 0.00 C ATOM 853 C ALA A 62 -0.006 -1.408 -0.308 1.00 0.00 C ATOM 854 O ALA A 62 0.676 -0.463 -0.647 1.00 0.00 O ATOM 855 CB ALA A 62 -2.256 -2.069 -1.157 1.00 0.00 C ATOM 0 H ALA A 62 -1.069 -4.234 -0.597 1.00 0.00 H new ATOM 0 HA ALA A 62 -0.466 -1.947 -2.342 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.512 -1.020 -1.304 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.788 -2.679 -1.888 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.544 -2.375 -0.151 1.00 0.00 H new ATOM 861 N ASP A 63 -0.124 -1.739 0.947 1.00 0.00 N ATOM 862 CA ASP A 63 0.588 -0.951 1.988 1.00 0.00 C ATOM 863 C ASP A 63 2.049 -1.393 2.028 1.00 0.00 C ATOM 864 O ASP A 63 2.457 -2.277 1.300 1.00 0.00 O ATOM 865 CB ASP A 63 -0.060 -1.196 3.352 1.00 0.00 C ATOM 866 CG ASP A 63 -1.572 -1.347 3.179 1.00 0.00 C ATOM 867 OD1 ASP A 63 -2.007 -2.443 2.870 1.00 0.00 O ATOM 868 OD2 ASP A 63 -2.270 -0.363 3.360 1.00 0.00 O ATOM 0 H ASP A 63 -0.681 -2.519 1.295 1.00 0.00 H new ATOM 0 HA ASP A 63 0.529 0.111 1.752 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.356 -2.094 3.808 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.159 -0.367 4.025 1.00 0.00 H new ATOM 873 N CYS A 64 2.842 -0.788 2.863 1.00 0.00 N ATOM 874 CA CYS A 64 4.275 -1.181 2.933 1.00 0.00 C ATOM 875 C CYS A 64 4.534 -1.963 4.216 1.00 0.00 C ATOM 876 O CYS A 64 4.037 -1.617 5.269 1.00 0.00 O ATOM 877 CB CYS A 64 5.149 0.075 2.887 1.00 0.00 C ATOM 878 SG CYS A 64 6.849 -0.342 3.344 1.00 0.00 S ATOM 0 H CYS A 64 2.562 -0.041 3.498 1.00 0.00 H new ATOM 0 HA CYS A 64 4.522 -1.817 2.083 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.128 0.507 1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.754 0.829 3.568 1.00 0.00 H new ATOM 883 N PRO A 65 5.304 -3.011 4.076 1.00 0.00 N ATOM 884 CA PRO A 65 5.653 -3.888 5.196 1.00 0.00 C ATOM 885 C PRO A 65 6.743 -3.246 6.058 1.00 0.00 C ATOM 886 O PRO A 65 7.795 -2.878 5.574 1.00 0.00 O ATOM 887 CB PRO A 65 6.170 -5.149 4.504 1.00 0.00 C ATOM 888 CG PRO A 65 6.612 -4.737 3.086 1.00 0.00 C ATOM 889 CD PRO A 65 5.902 -3.414 2.781 1.00 0.00 C ATOM 0 HA PRO A 65 4.818 -4.087 5.868 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.005 -5.578 5.058 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.392 -5.911 4.459 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.694 -4.618 3.035 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.341 -5.501 2.357 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.602 -2.662 2.415 1.00 0.00 H new ATOM 0 HD3 PRO A 65 5.139 -3.540 2.013 1.00 0.00 H new ATOM 897 N ARG A 66 6.500 -3.109 7.333 1.00 0.00 N ATOM 898 CA ARG A 66 7.521 -2.491 8.224 1.00 0.00 C ATOM 899 C ARG A 66 8.476 -3.569 8.736 1.00 0.00 C ATOM 900 O ARG A 66 8.153 -4.740 8.761 1.00 0.00 O ATOM 901 CB ARG A 66 6.830 -1.825 9.415 1.00 0.00 C ATOM 902 CG ARG A 66 5.788 -2.780 10.004 1.00 0.00 C ATOM 903 CD ARG A 66 5.633 -2.503 11.500 1.00 0.00 C ATOM 904 NE ARG A 66 5.265 -3.763 12.206 1.00 0.00 N ATOM 905 CZ ARG A 66 5.452 -3.868 13.492 1.00 0.00 C ATOM 906 NH1 ARG A 66 5.359 -2.812 14.253 1.00 0.00 N ATOM 907 NH2 ARG A 66 5.731 -5.029 14.019 1.00 0.00 N ATOM 0 H ARG A 66 5.638 -3.399 7.796 1.00 0.00 H new ATOM 0 HA ARG A 66 8.080 -1.744 7.661 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.566 -1.561 10.174 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.351 -0.898 9.099 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.832 -2.649 9.498 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.095 -3.814 9.844 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.564 -2.106 11.905 1.00 0.00 H new ATOM 0 HD3 ARG A 66 4.866 -1.746 11.662 1.00 0.00 H new ATOM 0 HE ARG A 66 4.867 -4.543 11.683 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.140 -1.905 13.842 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.505 -2.894 15.259 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.803 -5.855 13.425 1.00 0.00 H new ATOM 0 HH22 ARG A 66 5.877 -5.110 15.025 1.00 0.00 H new