USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 431 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 35 GLN :FLIP amide:sc= 0.0952 F(o=-3.2!,f=1) USER MOD Set 1.2: A 37 LYS NZ :NH3+ -162:sc= 0.943 (180deg=0.00343) 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= 0.346 K(o=0.35,f=-8.5!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.403 USER MOD Single : A 20 LYS NZ :NH3+ 151:sc= 1.1 (180deg=0.6) USER MOD Single : A 26 GLN : amide:sc= 0.454 K(o=0.45,f=-2.9!) USER MOD Single : A 39 SER OG : rot -110:sc= -0.243 USER MOD Single : A 43 LYS NZ :NH3+ 156:sc= 1.18 (180deg=0.594) USER MOD Single : A 52 MET CE :methyl 154:sc= -0.166 (180deg=-1.66) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.915 USER MOD Single : A 60 GLN : amide:sc= -0.155 X(o=-0.16,f=-0.17) USER MOD Single : A 61 SER OG : rot -112:sc= 1.28 USER MOD Single : A 67 TYR OH : rot 180:sc= -0.0291 USER MOD Single : A 68 HIS : no HE2:sc= 0.673 K(o=0.67,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -19.566 1.492 4.456 1.00 1.00 N ATOM 32 CA GLU A 3 -18.246 2.090 4.351 1.00 1.00 C ATOM 33 C GLU A 3 -17.303 1.161 3.584 1.00 1.00 C ATOM 34 O GLU A 3 -17.620 -0.007 3.363 1.00 1.00 O ATOM 35 CB GLU A 3 -17.682 2.423 5.733 1.00 1.00 C ATOM 36 CG GLU A 3 -18.740 3.102 6.607 1.00 1.00 C ATOM 37 CD GLU A 3 -19.672 2.068 7.241 1.00 1.00 C ATOM 38 OE1 GLU A 3 -19.374 0.864 7.214 1.00 1.00 O ATOM 39 OE2 GLU A 3 -20.741 2.553 7.776 1.00 1.00 O ATOM 0 HA GLU A 3 -18.335 3.025 3.797 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -17.335 1.510 6.218 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -16.816 3.077 5.629 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -18.252 3.685 7.388 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -19.321 3.800 6.005 1.00 1.00 H new ATOM 46 N CYS A 4 -16.162 1.714 3.199 1.00 1.00 N ATOM 47 CA CYS A 4 -15.189 0.963 2.423 1.00 1.00 C ATOM 48 C CYS A 4 -13.914 0.824 3.258 1.00 1.00 C ATOM 49 O CYS A 4 -13.369 1.819 3.734 1.00 1.00 O ATOM 50 CB CYS A 4 -14.916 1.619 1.069 1.00 1.00 C ATOM 51 SG CYS A 4 -16.377 1.754 -0.026 1.00 1.00 S ATOM 0 H CYS A 4 -15.889 2.674 3.410 1.00 1.00 H new ATOM 0 HA CYS A 4 -15.585 -0.027 2.198 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -14.513 2.618 1.239 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -14.144 1.048 0.553 1.00 1.00 H new ATOM 56 N ASP A 5 -13.476 -0.417 3.409 1.00 1.00 N ATOM 57 CA ASP A 5 -12.129 -0.682 3.884 1.00 1.00 C ATOM 58 C ASP A 5 -11.130 -0.388 2.762 1.00 1.00 C ATOM 59 O ASP A 5 -9.954 -0.139 3.023 1.00 1.00 O ATOM 60 CB ASP A 5 -11.966 -2.148 4.289 1.00 1.00 C ATOM 61 CG ASP A 5 -12.628 -2.530 5.615 1.00 1.00 C ATOM 62 OD1 ASP A 5 -13.266 -1.573 6.201 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.538 -3.682 6.065 1.00 1.00 O ATOM 0 H ASP A 5 -14.030 -1.250 3.211 1.00 1.00 H new ATOM 0 HA ASP A 5 -11.946 -0.046 4.750 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -12.380 -2.776 3.500 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.902 -2.376 4.353 1.00 1.00 H new ATOM 68 N CYS A 6 -11.636 -0.428 1.538 1.00 1.00 N ATOM 69 CA CYS A 6 -10.802 -0.177 0.375 1.00 1.00 C ATOM 70 C CYS A 6 -11.095 1.237 -0.131 1.00 1.00 C ATOM 71 O CYS A 6 -11.963 1.924 0.404 1.00 1.00 O ATOM 72 CB CYS A 6 -11.020 -1.229 -0.714 1.00 1.00 C ATOM 73 SG CYS A 6 -10.672 -2.950 -0.199 1.00 1.00 S ATOM 0 H CYS A 6 -12.613 -0.630 1.327 1.00 1.00 H new ATOM 0 HA CYS A 6 -9.751 -0.251 0.655 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -12.053 -1.169 -1.056 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -10.387 -0.985 -1.567 1.00 1.00 H new ATOM 78 N SER A 7 -10.352 1.630 -1.156 1.00 1.00 N ATOM 79 CA SER A 7 -10.656 2.855 -1.873 1.00 1.00 C ATOM 80 C SER A 7 -11.645 2.567 -3.006 1.00 1.00 C ATOM 81 O SER A 7 -12.332 3.471 -3.480 1.00 1.00 O ATOM 82 CB SER A 7 -9.385 3.498 -2.430 1.00 1.00 C ATOM 83 OG SER A 7 -8.368 3.617 -1.439 1.00 1.00 O ATOM 0 H SER A 7 -9.540 1.121 -1.506 1.00 1.00 H new ATOM 0 HA SER A 7 -11.109 3.557 -1.173 1.00 1.00 H new ATOM 0 HB2 SER A 7 -9.012 2.901 -3.262 1.00 1.00 H new ATOM 0 HB3 SER A 7 -9.622 4.485 -2.826 1.00 1.00 H new ATOM 0 HG SER A 7 -7.572 4.030 -1.835 1.00 1.00 H new ATOM 89 N SER A 8 -11.684 1.305 -3.405 1.00 1.00 N ATOM 90 CA SER A 8 -12.446 0.916 -4.580 1.00 1.00 C ATOM 91 C SER A 8 -13.231 -0.366 -4.294 1.00 1.00 C ATOM 92 O SER A 8 -12.772 -1.225 -3.542 1.00 1.00 O ATOM 93 CB SER A 8 -11.530 0.718 -5.790 1.00 1.00 C ATOM 94 OG SER A 8 -10.791 1.897 -6.099 1.00 1.00 O ATOM 0 H SER A 8 -11.201 0.539 -2.936 1.00 1.00 H new ATOM 0 HA SER A 8 -13.145 1.718 -4.815 1.00 1.00 H new ATOM 0 HB2 SER A 8 -10.839 -0.101 -5.591 1.00 1.00 H new ATOM 0 HB3 SER A 8 -12.128 0.428 -6.654 1.00 1.00 H new ATOM 0 HG SER A 8 -10.217 1.729 -6.876 1.00 1.00 H new ATOM 100 N PRO A 9 -14.432 -0.457 -4.925 1.00 1.00 N ATOM 101 CA PRO A 9 -15.173 -1.707 -4.947 1.00 1.00 C ATOM 102 C PRO A 9 -14.543 -2.700 -5.927 1.00 1.00 C ATOM 103 O PRO A 9 -14.722 -3.909 -5.791 1.00 1.00 O ATOM 104 CB PRO A 9 -16.592 -1.316 -5.327 1.00 1.00 C ATOM 105 CG PRO A 9 -16.491 0.064 -5.954 1.00 1.00 C ATOM 106 CD PRO A 9 -15.115 0.623 -5.631 1.00 1.00 C ATOM 0 HA PRO A 9 -15.160 -2.222 -3.986 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -17.020 -2.033 -6.028 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -17.241 -1.300 -4.451 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -16.635 0.005 -7.033 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -17.270 0.719 -5.564 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -14.579 0.904 -6.538 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -15.186 1.518 -5.012 1.00 1.00 H new ATOM 114 N GLU A 10 -13.821 -2.152 -6.893 1.00 1.00 N ATOM 115 CA GLU A 10 -13.093 -2.976 -7.842 1.00 1.00 C ATOM 116 C GLU A 10 -11.954 -3.716 -7.138 1.00 1.00 C ATOM 117 O GLU A 10 -11.478 -4.740 -7.627 1.00 1.00 O ATOM 118 CB GLU A 10 -12.564 -2.135 -9.006 1.00 1.00 C ATOM 119 CG GLU A 10 -13.653 -1.907 -10.057 1.00 1.00 C ATOM 120 CD GLU A 10 -14.729 -0.954 -9.534 1.00 1.00 C ATOM 121 OE1 GLU A 10 -14.441 -0.103 -8.679 1.00 1.00 O ATOM 122 OE2 GLU A 10 -15.901 -1.120 -10.048 1.00 1.00 O ATOM 0 H GLU A 10 -13.725 -1.147 -7.039 1.00 1.00 H new ATOM 0 HA GLU A 10 -13.780 -3.715 -8.254 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -12.207 -1.175 -8.633 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -11.711 -2.636 -9.464 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -13.208 -1.497 -10.964 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -14.107 -2.860 -10.328 1.00 1.00 H new ATOM 129 N ASN A 11 -11.548 -3.169 -6.002 1.00 1.00 N ATOM 130 CA ASN A 11 -10.496 -3.782 -5.210 1.00 1.00 C ATOM 131 C ASN A 11 -10.917 -5.202 -4.821 1.00 1.00 C ATOM 132 O ASN A 11 -11.920 -5.388 -4.135 1.00 1.00 O ATOM 133 CB ASN A 11 -10.246 -2.994 -3.922 1.00 1.00 C ATOM 134 CG ASN A 11 -8.862 -3.308 -3.348 1.00 1.00 C ATOM 135 OD1 ASN A 11 -8.442 -4.449 -3.262 1.00 1.00 O ATOM 136 ND2 ASN A 11 -8.181 -2.233 -2.961 1.00 1.00 N ATOM 0 H ASN A 11 -11.929 -2.307 -5.611 1.00 1.00 H new ATOM 0 HA ASN A 11 -9.586 -3.792 -5.809 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -10.327 -1.926 -4.123 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -11.013 -3.239 -3.187 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -7.247 -2.337 -2.564 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -8.593 -1.305 -3.061 1.00 1.00 H new ATOM 143 N PRO A 12 -10.108 -6.189 -5.290 1.00 1.00 N ATOM 144 CA PRO A 12 -10.435 -7.588 -5.075 1.00 1.00 C ATOM 145 C PRO A 12 -10.159 -8.001 -3.628 1.00 1.00 C ATOM 146 O PRO A 12 -10.496 -9.111 -3.220 1.00 1.00 O ATOM 147 CB PRO A 12 -9.587 -8.349 -6.081 1.00 1.00 C ATOM 148 CG PRO A 12 -8.480 -7.395 -6.500 1.00 1.00 C ATOM 149 CD PRO A 12 -8.865 -6.001 -6.032 1.00 1.00 C ATOM 0 HA PRO A 12 -11.494 -7.799 -5.224 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -9.174 -9.255 -5.638 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -10.183 -8.657 -6.940 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -7.529 -7.696 -6.060 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -8.350 -7.412 -7.582 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -8.089 -5.567 -5.401 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -9.006 -5.325 -6.875 1.00 1.00 H new ATOM 157 N CYS A 13 -9.549 -7.084 -2.891 1.00 1.00 N ATOM 158 CA CYS A 13 -9.365 -7.273 -1.463 1.00 1.00 C ATOM 159 C CYS A 13 -10.710 -7.043 -0.771 1.00 1.00 C ATOM 160 O CYS A 13 -10.912 -7.482 0.361 1.00 1.00 O ATOM 161 CB CYS A 13 -8.272 -6.357 -0.906 1.00 1.00 C ATOM 162 SG CYS A 13 -6.626 -6.571 -1.675 1.00 1.00 S ATOM 0 H CYS A 13 -9.176 -6.208 -3.257 1.00 1.00 H new ATOM 0 HA CYS A 13 -9.027 -8.291 -1.269 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.586 -5.321 -1.034 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.182 -6.532 0.166 1.00 1.00 H new ATOM 167 N CYS A 14 -11.593 -6.357 -1.479 1.00 1.00 N ATOM 168 CA CYS A 14 -12.899 -6.028 -0.931 1.00 1.00 C ATOM 169 C CYS A 14 -13.962 -6.763 -1.748 1.00 1.00 C ATOM 170 O CYS A 14 -13.774 -7.013 -2.938 1.00 1.00 O ATOM 171 CB CYS A 14 -13.139 -4.516 -0.911 1.00 1.00 C ATOM 172 SG CYS A 14 -12.404 -3.641 0.519 1.00 1.00 S ATOM 0 H CYS A 14 -11.431 -6.019 -2.428 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.952 -6.353 0.108 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.736 -4.086 -1.828 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -14.213 -4.333 -0.918 1.00 1.00 H new ATOM 177 N ASP A 15 -15.056 -7.091 -1.077 1.00 1.00 N ATOM 178 CA ASP A 15 -16.292 -7.413 -1.772 1.00 1.00 C ATOM 179 C ASP A 15 -16.837 -6.150 -2.444 1.00 1.00 C ATOM 180 O ASP A 15 -16.743 -5.057 -1.890 1.00 1.00 O ATOM 181 CB ASP A 15 -17.354 -7.925 -0.797 1.00 1.00 C ATOM 182 CG ASP A 15 -18.704 -8.265 -1.432 1.00 1.00 C ATOM 183 OD1 ASP A 15 -18.792 -9.455 -1.923 1.00 1.00 O ATOM 184 OD2 ASP A 15 -19.625 -7.436 -1.456 1.00 1.00 O ATOM 0 H ASP A 15 -15.113 -7.141 -0.060 1.00 1.00 H new ATOM 0 HA ASP A 15 -16.074 -8.187 -2.508 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -16.969 -8.815 -0.299 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.512 -7.171 -0.026 1.00 1.00 H new ATOM 189 N ALA A 16 -17.395 -6.345 -3.630 1.00 1.00 N ATOM 190 CA ALA A 16 -17.760 -5.223 -4.479 1.00 1.00 C ATOM 191 C ALA A 16 -18.934 -4.473 -3.848 1.00 1.00 C ATOM 192 O ALA A 16 -19.023 -3.251 -3.953 1.00 1.00 O ATOM 193 CB ALA A 16 -18.079 -5.730 -5.887 1.00 1.00 C ATOM 0 H ALA A 16 -17.603 -7.263 -4.023 1.00 1.00 H new ATOM 0 HA ALA A 16 -16.930 -4.522 -4.567 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -18.353 -4.888 -6.523 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -17.203 -6.228 -6.301 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -18.909 -6.435 -5.841 1.00 1.00 H new ATOM 199 N ALA A 17 -19.807 -5.236 -3.207 1.00 1.00 N ATOM 200 CA ALA A 17 -21.085 -4.703 -2.765 1.00 1.00 C ATOM 201 C ALA A 17 -20.900 -3.990 -1.424 1.00 1.00 C ATOM 202 O ALA A 17 -21.293 -2.835 -1.272 1.00 1.00 O ATOM 203 CB ALA A 17 -22.111 -5.836 -2.687 1.00 1.00 C ATOM 0 H ALA A 17 -19.655 -6.219 -2.983 1.00 1.00 H new ATOM 0 HA ALA A 17 -21.462 -3.970 -3.478 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -23.070 -5.437 -2.356 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -22.228 -6.290 -3.671 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -21.767 -6.590 -1.979 1.00 1.00 H new ATOM 209 N THR A 18 -20.300 -4.708 -0.487 1.00 1.00 N ATOM 210 CA THR A 18 -20.155 -4.201 0.867 1.00 1.00 C ATOM 211 C THR A 18 -18.879 -3.366 0.990 1.00 1.00 C ATOM 212 O THR A 18 -18.718 -2.611 1.948 1.00 1.00 O ATOM 213 CB THR A 18 -20.196 -5.393 1.826 1.00 1.00 C ATOM 214 OG1 THR A 18 -19.278 -6.324 1.261 1.00 1.00 O ATOM 215 CG2 THR A 18 -21.538 -6.127 1.792 1.00 1.00 C ATOM 0 H THR A 18 -19.908 -5.637 -0.638 1.00 1.00 H new ATOM 0 HA THR A 18 -20.973 -3.528 1.127 1.00 1.00 H new ATOM 0 HB THR A 18 -19.996 -5.049 2.841 1.00 1.00 H new ATOM 0 HG1 THR A 18 -19.241 -7.128 1.821 1.00 1.00 H new ATOM 0 HG21 THR A 18 -21.513 -6.963 2.490 1.00 1.00 H new ATOM 0 HG22 THR A 18 -22.335 -5.441 2.076 1.00 1.00 H new ATOM 0 HG23 THR A 18 -21.723 -6.501 0.785 1.00 1.00 H new ATOM 223 N CYS A 19 -18.006 -3.529 0.008 1.00 1.00 N ATOM 224 CA CYS A 19 -16.876 -2.629 -0.148 1.00 1.00 C ATOM 225 C CYS A 19 -15.876 -2.916 0.973 1.00 1.00 C ATOM 226 O CYS A 19 -15.055 -2.065 1.311 1.00 1.00 O ATOM 227 CB CYS A 19 -17.318 -1.164 -0.157 1.00 1.00 C ATOM 228 SG CYS A 19 -16.209 -0.034 -1.075 1.00 1.00 S ATOM 0 H CYS A 19 -18.058 -4.272 -0.689 1.00 1.00 H new ATOM 0 HA CYS A 19 -16.399 -2.803 -1.113 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -18.316 -1.103 -0.591 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -17.396 -0.816 0.873 1.00 1.00 H new ATOM 233 N LYS A 20 -15.978 -4.119 1.520 1.00 1.00 N ATOM 234 CA LYS A 20 -15.278 -4.443 2.751 1.00 1.00 C ATOM 235 C LYS A 20 -14.502 -5.749 2.563 1.00 1.00 C ATOM 236 O LYS A 20 -14.847 -6.561 1.706 1.00 1.00 O ATOM 237 CB LYS A 20 -16.253 -4.472 3.930 1.00 1.00 C ATOM 238 CG LYS A 20 -15.711 -3.659 5.108 1.00 1.00 C ATOM 239 CD LYS A 20 -16.808 -3.396 6.143 1.00 1.00 C ATOM 240 CE LYS A 20 -17.603 -2.138 5.791 1.00 1.00 C ATOM 241 NZ LYS A 20 -18.611 -1.852 6.837 1.00 1.00 N ATOM 0 H LYS A 20 -16.535 -4.881 1.133 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.548 -3.669 2.989 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -17.218 -4.070 3.619 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -16.422 -5.503 4.242 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -14.886 -4.196 5.576 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -15.311 -2.711 4.747 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -17.480 -4.253 6.192 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -16.361 -3.284 7.131 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -16.926 -1.290 5.688 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -18.097 -2.270 4.828 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -18.787 -0.828 6.878 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -19.497 -2.347 6.610 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -18.258 -2.180 7.759 1.00 1.00 H new ATOM 254 N LEU A 21 -13.470 -5.909 3.378 1.00 1.00 N ATOM 255 CA LEU A 21 -12.423 -6.871 3.080 1.00 1.00 C ATOM 256 C LEU A 21 -13.045 -8.259 2.909 1.00 1.00 C ATOM 257 O LEU A 21 -13.755 -8.737 3.793 1.00 1.00 O ATOM 258 CB LEU A 21 -11.325 -6.816 4.143 1.00 1.00 C ATOM 259 CG LEU A 21 -10.498 -5.529 4.186 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.699 -5.435 5.488 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.600 -5.413 2.953 1.00 1.00 C ATOM 0 H LEU A 21 -13.337 -5.388 4.245 1.00 1.00 H new ATOM 0 HA LEU A 21 -11.934 -6.622 2.138 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.785 -6.962 5.120 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.648 -7.655 3.981 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.183 -4.681 4.166 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.120 -4.512 5.494 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.384 -5.439 6.336 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.024 -6.287 5.563 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -9.023 -4.490 3.009 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.920 -6.264 2.917 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -10.216 -5.402 2.054 1.00 1.00 H new ATOM 273 N ARG A 22 -12.756 -8.866 1.768 1.00 1.00 N ATOM 274 CA ARG A 22 -13.252 -10.202 1.485 1.00 1.00 C ATOM 275 C ARG A 22 -12.530 -11.232 2.356 1.00 1.00 C ATOM 276 O ARG A 22 -13.160 -11.934 3.146 1.00 1.00 O ATOM 277 CB ARG A 22 -13.054 -10.562 0.011 1.00 1.00 C ATOM 278 CG ARG A 22 -14.396 -10.827 -0.674 1.00 1.00 C ATOM 279 CD ARG A 22 -14.336 -10.462 -2.158 1.00 1.00 C ATOM 280 NE ARG A 22 -13.251 -11.218 -2.821 1.00 1.00 N ATOM 281 CZ ARG A 22 -12.988 -11.161 -4.145 1.00 1.00 C ATOM 282 NH1 ARG A 22 -13.664 -10.306 -4.941 1.00 1.00 N ATOM 283 NH2 ARG A 22 -12.061 -11.955 -4.648 1.00 1.00 N ATOM 0 H ARG A 22 -12.185 -8.457 1.028 1.00 1.00 H new ATOM 0 HA ARG A 22 -14.318 -10.214 1.710 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -12.536 -9.750 -0.499 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -12.420 -11.445 -0.069 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -14.663 -11.878 -0.565 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -15.179 -10.247 -0.185 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -15.290 -10.686 -2.635 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -14.166 -9.391 -2.271 1.00 1.00 H new ATOM 0 HE ARG A 22 -12.665 -11.820 -2.243 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -14.379 -9.697 -4.544 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -13.460 -10.269 -5.940 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -11.556 -12.599 -4.039 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -11.850 -11.925 -5.645 1.00 1.00 H new ATOM 296 N PRO A 23 -11.183 -11.292 2.178 1.00 1.00 N ATOM 297 CA PRO A 23 -10.392 -12.343 2.795 1.00 1.00 C ATOM 298 C PRO A 23 -10.217 -12.088 4.294 1.00 1.00 C ATOM 299 O PRO A 23 -10.859 -11.201 4.856 1.00 1.00 O ATOM 300 CB PRO A 23 -9.076 -12.343 2.035 1.00 1.00 C ATOM 301 CG PRO A 23 -8.998 -10.996 1.336 1.00 1.00 C ATOM 302 CD PRO A 23 -10.380 -10.365 1.386 1.00 1.00 C ATOM 0 HA PRO A 23 -10.871 -13.320 2.735 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -8.234 -12.480 2.713 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -9.041 -13.160 1.314 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -8.267 -10.353 1.826 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -8.672 -11.120 0.303 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -10.348 -9.377 1.845 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -10.794 -10.238 0.386 1.00 1.00 H new ATOM 310 N GLY A 24 -9.346 -12.883 4.900 1.00 1.00 N ATOM 311 CA GLY A 24 -8.742 -12.504 6.165 1.00 1.00 C ATOM 312 C GLY A 24 -7.618 -11.488 5.954 1.00 1.00 C ATOM 313 O GLY A 24 -6.453 -11.783 6.215 1.00 1.00 O ATOM 0 H GLY A 24 -9.045 -13.788 4.538 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -9.501 -12.080 6.822 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -8.348 -13.390 6.663 1.00 1.00 H new ATOM 317 N ALA A 25 -8.006 -10.313 5.482 1.00 1.00 N ATOM 318 CA ALA A 25 -7.036 -9.310 5.079 1.00 1.00 C ATOM 319 C ALA A 25 -6.876 -8.280 6.199 1.00 1.00 C ATOM 320 O ALA A 25 -7.663 -8.259 7.144 1.00 1.00 O ATOM 321 CB ALA A 25 -7.477 -8.672 3.761 1.00 1.00 C ATOM 0 H ALA A 25 -8.980 -10.033 5.370 1.00 1.00 H new ATOM 0 HA ALA A 25 -6.061 -9.768 4.910 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.748 -7.919 3.459 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.546 -9.440 2.990 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.451 -8.201 3.893 1.00 1.00 H new ATOM 327 N GLN A 26 -5.852 -7.451 6.057 1.00 1.00 N ATOM 328 CA GLN A 26 -5.662 -6.334 6.966 1.00 1.00 C ATOM 329 C GLN A 26 -6.152 -5.036 6.321 1.00 1.00 C ATOM 330 O GLN A 26 -6.872 -4.261 6.948 1.00 1.00 O ATOM 331 CB GLN A 26 -4.197 -6.215 7.391 1.00 1.00 C ATOM 332 CG GLN A 26 -3.745 -7.462 8.154 1.00 1.00 C ATOM 333 CD GLN A 26 -2.246 -7.405 8.458 1.00 1.00 C ATOM 334 OE1 GLN A 26 -1.405 -7.666 7.613 1.00 1.00 O ATOM 335 NE2 GLN A 26 -1.961 -7.050 9.707 1.00 1.00 N ATOM 0 H GLN A 26 -5.145 -7.531 5.326 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.253 -6.517 7.864 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.569 -6.075 6.511 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.067 -5.333 8.018 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.306 -7.546 9.085 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -3.967 -8.353 7.566 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -2.714 -6.845 10.363 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -0.989 -6.982 10.009 1.00 1.00 H new ATOM 344 N CYS A 27 -5.745 -4.841 5.075 1.00 1.00 N ATOM 345 CA CYS A 27 -6.017 -3.592 4.385 1.00 1.00 C ATOM 346 C CYS A 27 -6.385 -3.913 2.936 1.00 1.00 C ATOM 347 O CYS A 27 -6.194 -5.039 2.478 1.00 1.00 O ATOM 348 CB CYS A 27 -4.832 -2.627 4.473 1.00 1.00 C ATOM 349 SG CYS A 27 -3.232 -3.326 3.923 1.00 1.00 S ATOM 0 H CYS A 27 -5.229 -5.528 4.525 1.00 1.00 H new ATOM 0 HA CYS A 27 -6.852 -3.083 4.866 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -5.054 -1.746 3.871 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -4.731 -2.291 5.505 1.00 1.00 H new ATOM 354 N GLY A 28 -6.907 -2.904 2.254 1.00 1.00 N ATOM 355 CA GLY A 28 -7.182 -3.025 0.832 1.00 1.00 C ATOM 356 C GLY A 28 -6.226 -2.156 0.013 1.00 1.00 C ATOM 357 O GLY A 28 -5.721 -2.589 -1.022 1.00 1.00 O ATOM 0 H GLY A 28 -7.147 -1.999 2.659 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -7.084 -4.067 0.526 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -8.211 -2.729 0.631 1.00 1.00 H new ATOM 361 N GLU A 29 -6.007 -0.946 0.505 1.00 1.00 N ATOM 362 CA GLU A 29 -5.239 0.037 -0.238 1.00 1.00 C ATOM 363 C GLU A 29 -4.146 0.638 0.648 1.00 1.00 C ATOM 364 O GLU A 29 -4.166 0.466 1.867 1.00 1.00 O ATOM 365 CB GLU A 29 -6.148 1.131 -0.805 1.00 1.00 C ATOM 366 CG GLU A 29 -6.389 0.922 -2.301 1.00 1.00 C ATOM 367 CD GLU A 29 -5.262 1.542 -3.130 1.00 1.00 C ATOM 368 OE1 GLU A 29 -4.106 1.551 -2.558 1.00 1.00 O ATOM 369 OE2 GLU A 29 -5.499 1.988 -4.262 1.00 1.00 O ATOM 0 H GLU A 29 -6.349 -0.624 1.411 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.762 -0.466 -1.080 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -7.101 1.128 -0.276 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.694 2.108 -0.639 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -6.459 -0.144 -2.516 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -7.342 1.368 -2.585 1.00 1.00 H new ATOM 376 N GLY A 30 -3.219 1.331 0.003 1.00 1.00 N ATOM 377 CA GLY A 30 -2.064 1.867 0.702 1.00 1.00 C ATOM 378 C GLY A 30 -0.761 1.384 0.060 1.00 1.00 C ATOM 379 O GLY A 30 -0.719 0.309 -0.535 1.00 1.00 O ATOM 0 H GLY A 30 -3.245 1.534 -0.996 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -2.099 2.956 0.687 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -2.093 1.561 1.748 1.00 1.00 H new ATOM 383 N LEU A 31 0.269 2.205 0.199 1.00 1.00 N ATOM 384 CA LEU A 31 1.538 1.932 -0.455 1.00 1.00 C ATOM 385 C LEU A 31 2.212 0.740 0.228 1.00 1.00 C ATOM 386 O LEU A 31 2.971 0.006 -0.403 1.00 1.00 O ATOM 387 CB LEU A 31 2.405 3.191 -0.490 1.00 1.00 C ATOM 388 CG LEU A 31 1.915 4.318 -1.402 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.507 5.663 -0.978 1.00 1.00 C ATOM 390 CD2 LEU A 31 2.206 4.001 -2.870 1.00 1.00 C ATOM 0 H LEU A 31 0.251 3.060 0.755 1.00 1.00 H new ATOM 0 HA LEU A 31 1.378 1.655 -1.497 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.486 3.581 0.525 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.410 2.908 -0.804 1.00 1.00 H new ATOM 0 HG LEU A 31 0.833 4.395 -1.298 1.00 1.00 H new ATOM 0 HD11 LEU A 31 2.143 6.447 -1.642 1.00 1.00 H new ATOM 0 HD12 LEU A 31 2.206 5.886 0.046 1.00 1.00 H new ATOM 0 HD13 LEU A 31 3.595 5.616 -1.035 1.00 1.00 H new ATOM 0 HD21 LEU A 31 1.848 4.818 -3.497 1.00 1.00 H new ATOM 0 HD22 LEU A 31 3.280 3.880 -3.010 1.00 1.00 H new ATOM 0 HD23 LEU A 31 1.698 3.079 -3.151 1.00 1.00 H new ATOM 402 N CYS A 32 1.910 0.584 1.508 1.00 1.00 N ATOM 403 CA CYS A 32 2.522 -0.472 2.299 1.00 1.00 C ATOM 404 C CYS A 32 1.528 -1.629 2.405 1.00 1.00 C ATOM 405 O CYS A 32 1.748 -2.573 3.163 1.00 1.00 O ATOM 406 CB CYS A 32 2.959 0.034 3.676 1.00 1.00 C ATOM 407 SG CYS A 32 4.533 0.967 3.686 1.00 1.00 S ATOM 0 H CYS A 32 1.250 1.171 2.018 1.00 1.00 H new ATOM 0 HA CYS A 32 3.431 -0.819 1.807 1.00 1.00 H new ATOM 0 HB2 CYS A 32 2.172 0.671 4.080 1.00 1.00 H new ATOM 0 HB3 CYS A 32 3.054 -0.819 4.348 1.00 1.00 H new ATOM 412 N CYS A 33 0.456 -1.521 1.633 1.00 1.00 N ATOM 413 CA CYS A 33 -0.566 -2.553 1.623 1.00 1.00 C ATOM 414 C CYS A 33 -0.282 -3.500 0.456 1.00 1.00 C ATOM 415 O CYS A 33 -0.610 -3.195 -0.690 1.00 1.00 O ATOM 416 CB CYS A 33 -1.972 -1.954 1.543 1.00 1.00 C ATOM 417 SG CYS A 33 -3.329 -3.134 1.882 1.00 1.00 S ATOM 0 H CYS A 33 0.274 -0.734 1.010 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.532 -3.112 2.558 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -2.041 -1.129 2.252 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.116 -1.532 0.548 1.00 1.00 H new ATOM 422 N GLU A 34 0.325 -4.631 0.787 1.00 1.00 N ATOM 423 CA GLU A 34 0.642 -5.631 -0.218 1.00 1.00 C ATOM 424 C GLU A 34 -0.062 -6.950 0.107 1.00 1.00 C ATOM 425 O GLU A 34 -0.022 -7.415 1.246 1.00 1.00 O ATOM 426 CB GLU A 34 2.155 -5.831 -0.334 1.00 1.00 C ATOM 427 CG GLU A 34 2.776 -4.783 -1.259 1.00 1.00 C ATOM 428 CD GLU A 34 2.691 -3.385 -0.640 1.00 1.00 C ATOM 429 OE1 GLU A 34 3.324 -3.126 0.394 1.00 1.00 O ATOM 430 OE2 GLU A 34 1.935 -2.554 -1.274 1.00 1.00 O ATOM 0 H GLU A 34 0.605 -4.876 1.737 1.00 1.00 H new ATOM 0 HA GLU A 34 0.281 -5.276 -1.183 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.611 -5.766 0.654 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.365 -6.830 -0.717 1.00 1.00 H new ATOM 0 HG2 GLU A 34 3.818 -5.036 -1.453 1.00 1.00 H new ATOM 0 HG3 GLU A 34 2.262 -4.791 -2.220 1.00 1.00 H new ATOM 437 N GLN A 35 -0.689 -7.517 -0.913 1.00 1.00 N ATOM 438 CA GLN A 35 -1.477 -8.723 -0.730 1.00 1.00 C ATOM 439 C GLN A 35 -2.584 -8.484 0.298 1.00 1.00 C ATOM 440 O GLN A 35 -2.929 -9.383 1.064 1.00 1.00 O ATOM 441 CB GLN A 35 -0.591 -9.900 -0.319 1.00 1.00 C ATOM 442 CG GLN A 35 -1.199 -11.229 -0.772 1.00 1.00 C ATOM 443 CD GLN A 35 -0.305 -12.405 -0.374 1.00 1.00 C ATOM 444 OE1 GLN A 35 -0.687 -13.023 0.741 1.00 1.00 O flip ATOM 445 NE2 GLN A 35 0.668 -12.730 -1.035 1.00 1.00 N flip ATOM 0 H GLN A 35 -0.667 -7.163 -1.869 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.942 -8.977 -1.682 1.00 1.00 H new ATOM 0 HB2 GLN A 35 0.401 -9.783 -0.755 1.00 1.00 H new ATOM 0 HB3 GLN A 35 -0.465 -9.904 0.764 1.00 1.00 H new ATOM 0 HG2 GLN A 35 -2.187 -11.352 -0.327 1.00 1.00 H new ATOM 0 HG3 GLN A 35 -1.335 -11.221 -1.853 1.00 1.00 H new ATOM 0 HE21 GLN A 35 0.906 -12.213 -1.881 1.00 1.00 H new ATOM 0 HE22 GLN A 35 1.244 -13.519 -0.741 1.00 1.00 H new ATOM 454 N CYS A 36 -3.109 -7.267 0.284 1.00 1.00 N ATOM 455 CA CYS A 36 -4.233 -6.927 1.140 1.00 1.00 C ATOM 456 C CYS A 36 -3.761 -6.981 2.594 1.00 1.00 C ATOM 457 O CYS A 36 -4.571 -7.139 3.506 1.00 1.00 O ATOM 458 CB CYS A 36 -5.430 -7.845 0.893 1.00 1.00 C ATOM 459 SG CYS A 36 -5.791 -8.180 -0.869 1.00 1.00 S ATOM 0 H CYS A 36 -2.777 -6.505 -0.307 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.579 -5.920 0.909 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -5.253 -8.794 1.400 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -6.313 -7.399 1.351 1.00 1.00 H new ATOM 464 N LYS A 37 -2.455 -6.846 2.766 1.00 1.00 N ATOM 465 CA LYS A 37 -1.850 -7.015 4.075 1.00 1.00 C ATOM 466 C LYS A 37 -0.713 -6.005 4.242 1.00 1.00 C ATOM 467 O LYS A 37 -0.261 -5.408 3.267 1.00 1.00 O ATOM 468 CB LYS A 37 -1.416 -8.467 4.282 1.00 1.00 C ATOM 469 CG LYS A 37 -2.623 -9.366 4.560 1.00 1.00 C ATOM 470 CD LYS A 37 -2.178 -10.772 4.968 1.00 1.00 C ATOM 471 CE LYS A 37 -1.619 -11.539 3.768 1.00 1.00 C ATOM 472 NZ LYS A 37 -2.667 -11.725 2.739 1.00 1.00 N ATOM 0 H LYS A 37 -1.798 -6.621 2.019 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.578 -6.809 4.859 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.889 -8.823 3.396 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.715 -8.526 5.115 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -3.231 -8.929 5.352 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -3.251 -9.423 3.671 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -1.419 -10.705 5.747 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -3.022 -11.316 5.391 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -0.775 -10.996 3.342 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -1.243 -12.509 4.092 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -2.384 -12.485 2.089 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -3.564 -11.979 3.199 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -2.790 -10.841 2.205 1.00 1.00 H new ATOM 485 N PHE A 38 -0.286 -5.842 5.486 1.00 1.00 N ATOM 486 CA PHE A 38 0.772 -4.896 5.796 1.00 1.00 C ATOM 487 C PHE A 38 2.144 -5.471 5.438 1.00 1.00 C ATOM 488 O PHE A 38 2.549 -6.502 5.975 1.00 1.00 O ATOM 489 CB PHE A 38 0.716 -4.642 7.304 1.00 1.00 C ATOM 490 CG PHE A 38 -0.358 -3.637 7.726 1.00 1.00 C ATOM 491 CD1 PHE A 38 -1.656 -3.843 7.375 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.016 -2.539 8.450 1.00 1.00 C ATOM 493 CE1 PHE A 38 -2.654 -2.912 7.768 1.00 1.00 C ATOM 494 CE2 PHE A 38 -1.013 -1.607 8.842 1.00 1.00 C ATOM 495 CZ PHE A 38 -2.311 -1.813 8.492 1.00 1.00 C ATOM 0 H PHE A 38 -0.654 -6.349 6.291 1.00 1.00 H new ATOM 0 HA PHE A 38 0.632 -3.979 5.223 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.535 -5.588 7.815 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.689 -4.280 7.638 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -1.928 -4.714 6.798 1.00 1.00 H new ATOM 0 HD2 PHE A 38 1.015 -2.375 8.727 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -3.685 -3.077 7.492 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.741 -0.735 9.418 1.00 1.00 H new ATOM 0 HZ PHE A 38 -3.069 -1.104 8.789 1.00 1.00 H new ATOM 505 N SER A 39 2.823 -4.780 4.535 1.00 1.00 N ATOM 506 CA SER A 39 4.136 -5.215 4.090 1.00 1.00 C ATOM 507 C SER A 39 5.117 -5.199 5.264 1.00 1.00 C ATOM 508 O SER A 39 4.860 -4.562 6.284 1.00 1.00 O ATOM 509 CB SER A 39 4.653 -4.332 2.953 1.00 1.00 C ATOM 510 OG SER A 39 6.077 -4.263 2.936 1.00 1.00 O ATOM 0 H SER A 39 2.488 -3.921 4.099 1.00 1.00 H new ATOM 0 HA SER A 39 4.049 -6.233 3.711 1.00 1.00 H new ATOM 0 HB2 SER A 39 4.298 -4.723 2.000 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.243 -3.328 3.058 1.00 1.00 H new ATOM 0 HG SER A 39 6.364 -3.365 3.203 1.00 1.00 H new ATOM 516 N ARG A 40 6.221 -5.908 5.080 1.00 1.00 N ATOM 517 CA ARG A 40 7.187 -6.082 6.152 1.00 1.00 C ATOM 518 C ARG A 40 7.816 -4.737 6.523 1.00 1.00 C ATOM 519 O ARG A 40 7.811 -3.804 5.721 1.00 1.00 O ATOM 520 CB ARG A 40 8.291 -7.060 5.747 1.00 1.00 C ATOM 521 CG ARG A 40 9.184 -6.458 4.661 1.00 1.00 C ATOM 522 CD ARG A 40 10.182 -7.493 4.136 1.00 1.00 C ATOM 523 NE ARG A 40 9.478 -8.502 3.312 1.00 1.00 N ATOM 524 CZ ARG A 40 10.071 -9.592 2.780 1.00 1.00 C ATOM 525 NH1 ARG A 40 11.393 -9.804 2.949 1.00 1.00 N ATOM 526 NH2 ARG A 40 9.338 -10.448 2.093 1.00 1.00 N ATOM 0 H ARG A 40 6.468 -6.369 4.204 1.00 1.00 H new ATOM 0 HA ARG A 40 6.657 -6.489 7.013 1.00 1.00 H new ATOM 0 HB2 ARG A 40 8.894 -7.315 6.619 1.00 1.00 H new ATOM 0 HB3 ARG A 40 7.846 -7.987 5.385 1.00 1.00 H new ATOM 0 HG2 ARG A 40 8.568 -6.092 3.840 1.00 1.00 H new ATOM 0 HG3 ARG A 40 9.722 -5.599 5.062 1.00 1.00 H new ATOM 0 HD2 ARG A 40 10.952 -7.000 3.543 1.00 1.00 H new ATOM 0 HD3 ARG A 40 10.686 -7.980 4.971 1.00 1.00 H new ATOM 0 HE ARG A 40 8.483 -8.365 3.135 1.00 1.00 H new ATOM 0 HH11 ARG A 40 11.952 -9.138 3.482 1.00 1.00 H new ATOM 0 HH12 ARG A 40 11.833 -10.630 2.544 1.00 1.00 H new ATOM 0 HH21 ARG A 40 8.339 -10.281 1.971 1.00 1.00 H new ATOM 0 HH22 ARG A 40 9.770 -11.277 1.684 1.00 1.00 H new ATOM 539 N ALA A 41 8.344 -4.681 7.737 1.00 1.00 N ATOM 540 CA ALA A 41 9.071 -3.505 8.184 1.00 1.00 C ATOM 541 C ALA A 41 10.377 -3.389 7.398 1.00 1.00 C ATOM 542 O ALA A 41 11.103 -4.371 7.244 1.00 1.00 O ATOM 543 CB ALA A 41 9.303 -3.591 9.694 1.00 1.00 C ATOM 0 H ALA A 41 8.283 -5.431 8.425 1.00 1.00 H new ATOM 0 HA ALA A 41 8.492 -2.601 7.995 1.00 1.00 H new ATOM 0 HB1 ALA A 41 9.848 -2.709 10.029 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.343 -3.641 10.207 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.883 -4.485 9.923 1.00 1.00 H new ATOM 549 N GLY A 42 10.640 -2.181 6.922 1.00 1.00 N ATOM 550 CA GLY A 42 11.913 -1.886 6.288 1.00 1.00 C ATOM 551 C GLY A 42 11.813 -2.023 4.767 1.00 1.00 C ATOM 552 O GLY A 42 12.812 -1.894 4.060 1.00 1.00 O ATOM 0 H GLY A 42 9.992 -1.394 6.963 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.226 -0.874 6.546 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.678 -2.563 6.668 1.00 1.00 H new ATOM 556 N LYS A 43 10.597 -2.281 4.308 1.00 1.00 N ATOM 557 CA LYS A 43 10.321 -2.281 2.880 1.00 1.00 C ATOM 558 C LYS A 43 10.180 -0.837 2.393 1.00 1.00 C ATOM 559 O LYS A 43 9.249 -0.135 2.784 1.00 1.00 O ATOM 560 CB LYS A 43 9.105 -3.156 2.571 1.00 1.00 C ATOM 561 CG LYS A 43 9.324 -3.965 1.291 1.00 1.00 C ATOM 562 CD LYS A 43 9.163 -3.084 0.051 1.00 1.00 C ATOM 563 CE LYS A 43 7.695 -2.716 -0.174 1.00 1.00 C ATOM 564 NZ LYS A 43 7.504 -1.253 -0.058 1.00 1.00 N ATOM 0 H LYS A 43 9.792 -2.491 4.898 1.00 1.00 H new ATOM 0 HA LYS A 43 11.152 -2.724 2.330 1.00 1.00 H new ATOM 0 HB2 LYS A 43 8.917 -3.832 3.405 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.220 -2.530 2.463 1.00 1.00 H new ATOM 0 HG2 LYS A 43 10.321 -4.406 1.301 1.00 1.00 H new ATOM 0 HG3 LYS A 43 8.612 -4.789 1.251 1.00 1.00 H new ATOM 0 HD2 LYS A 43 9.756 -2.176 0.166 1.00 1.00 H new ATOM 0 HD3 LYS A 43 9.548 -3.608 -0.824 1.00 1.00 H new ATOM 0 HE2 LYS A 43 7.376 -3.053 -1.160 1.00 1.00 H new ATOM 0 HE3 LYS A 43 7.069 -3.229 0.556 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 6.655 -0.971 -0.588 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 7.388 -0.996 0.943 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 8.334 -0.763 -0.447 1.00 1.00 H new ATOM 577 N ILE A 44 11.118 -0.439 1.547 1.00 1.00 N ATOM 578 CA ILE A 44 11.136 0.923 1.039 1.00 1.00 C ATOM 579 C ILE A 44 9.857 1.182 0.241 1.00 1.00 C ATOM 580 O ILE A 44 9.584 0.496 -0.742 1.00 1.00 O ATOM 581 CB ILE A 44 12.419 1.180 0.244 1.00 1.00 C ATOM 582 CG1 ILE A 44 13.548 1.650 1.163 1.00 1.00 C ATOM 583 CG2 ILE A 44 12.166 2.162 -0.902 1.00 1.00 C ATOM 584 CD1 ILE A 44 14.076 0.496 2.018 1.00 1.00 C ATOM 0 H ILE A 44 11.870 -1.034 1.201 1.00 1.00 H new ATOM 0 HA ILE A 44 11.149 1.637 1.862 1.00 1.00 H new ATOM 0 HB ILE A 44 12.739 0.239 -0.203 1.00 1.00 H new ATOM 0 HG12 ILE A 44 14.359 2.065 0.565 1.00 1.00 H new ATOM 0 HG13 ILE A 44 13.187 2.450 1.809 1.00 1.00 H new ATOM 0 HG21 ILE A 44 13.093 2.327 -1.451 1.00 1.00 H new ATOM 0 HG22 ILE A 44 11.414 1.750 -1.575 1.00 1.00 H new ATOM 0 HG23 ILE A 44 11.810 3.109 -0.497 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.878 0.857 2.662 1.00 1.00 H new ATOM 0 HD12 ILE A 44 13.268 0.099 2.633 1.00 1.00 H new ATOM 0 HD13 ILE A 44 14.459 -0.292 1.369 1.00 1.00 H new ATOM 596 N CYS A 45 9.107 2.175 0.696 1.00 1.00 N ATOM 597 CA CYS A 45 7.792 2.437 0.134 1.00 1.00 C ATOM 598 C CYS A 45 7.890 3.671 -0.764 1.00 1.00 C ATOM 599 O CYS A 45 7.022 3.904 -1.604 1.00 1.00 O ATOM 600 CB CYS A 45 6.734 2.609 1.226 1.00 1.00 C ATOM 601 SG CYS A 45 7.193 3.773 2.561 1.00 1.00 S ATOM 0 H CYS A 45 9.384 2.807 1.447 1.00 1.00 H new ATOM 0 HA CYS A 45 7.471 1.581 -0.460 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.808 2.954 0.765 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.526 1.635 1.668 1.00 1.00 H new ATOM 606 N ARG A 46 8.957 4.431 -0.557 1.00 1.00 N ATOM 607 CA ARG A 46 9.222 5.592 -1.390 1.00 1.00 C ATOM 608 C ARG A 46 10.727 5.751 -1.615 1.00 1.00 C ATOM 609 O ARG A 46 11.525 5.450 -0.729 1.00 1.00 O ATOM 610 CB ARG A 46 8.671 6.867 -0.748 1.00 1.00 C ATOM 611 CG ARG A 46 8.417 7.946 -1.804 1.00 1.00 C ATOM 612 CD ARG A 46 7.666 9.136 -1.201 1.00 1.00 C ATOM 613 NE ARG A 46 8.488 9.772 -0.147 1.00 1.00 N ATOM 614 CZ ARG A 46 8.123 9.856 1.150 1.00 1.00 C ATOM 615 NH1 ARG A 46 7.202 9.010 1.659 1.00 1.00 N ATOM 616 NH2 ARG A 46 8.678 10.780 1.912 1.00 1.00 N ATOM 0 H ARG A 46 9.647 4.265 0.175 1.00 1.00 H new ATOM 0 HA ARG A 46 8.723 5.436 -2.346 1.00 1.00 H new ATOM 0 HB2 ARG A 46 7.743 6.642 -0.222 1.00 1.00 H new ATOM 0 HB3 ARG A 46 9.377 7.239 -0.005 1.00 1.00 H new ATOM 0 HG2 ARG A 46 9.366 8.283 -2.220 1.00 1.00 H new ATOM 0 HG3 ARG A 46 7.839 7.526 -2.627 1.00 1.00 H new ATOM 0 HD2 ARG A 46 7.433 9.862 -1.980 1.00 1.00 H new ATOM 0 HD3 ARG A 46 6.717 8.803 -0.782 1.00 1.00 H new ATOM 0 HE ARG A 46 9.386 10.172 -0.418 1.00 1.00 H new ATOM 0 HH11 ARG A 46 6.776 8.301 1.062 1.00 1.00 H new ATOM 0 HH12 ARG A 46 6.932 9.080 2.640 1.00 1.00 H new ATOM 0 HH21 ARG A 46 9.371 11.417 1.519 1.00 1.00 H new ATOM 0 HH22 ARG A 46 8.414 10.857 2.894 1.00 1.00 H new ATOM 629 N ILE A 47 11.068 6.224 -2.805 1.00 1.00 N ATOM 630 CA ILE A 47 12.461 6.455 -3.147 1.00 1.00 C ATOM 631 C ILE A 47 12.852 7.877 -2.738 1.00 1.00 C ATOM 632 O ILE A 47 12.109 8.825 -2.988 1.00 1.00 O ATOM 633 CB ILE A 47 12.708 6.150 -4.625 1.00 1.00 C ATOM 634 CG1 ILE A 47 12.369 4.693 -4.949 1.00 1.00 C ATOM 635 CG2 ILE A 47 14.140 6.508 -5.027 1.00 1.00 C ATOM 636 CD1 ILE A 47 11.035 4.593 -5.692 1.00 1.00 C ATOM 0 H ILE A 47 10.404 6.453 -3.544 1.00 1.00 H new ATOM 0 HA ILE A 47 13.108 5.774 -2.593 1.00 1.00 H new ATOM 0 HB ILE A 47 12.041 6.775 -5.218 1.00 1.00 H new ATOM 0 HG12 ILE A 47 13.162 4.258 -5.558 1.00 1.00 H new ATOM 0 HG13 ILE A 47 12.320 4.113 -4.027 1.00 1.00 H new ATOM 0 HG21 ILE A 47 14.289 6.281 -6.083 1.00 1.00 H new ATOM 0 HG22 ILE A 47 14.311 7.571 -4.857 1.00 1.00 H new ATOM 0 HG23 ILE A 47 14.842 5.927 -4.429 1.00 1.00 H new ATOM 0 HD11 ILE A 47 10.818 3.547 -5.910 1.00 1.00 H new ATOM 0 HD12 ILE A 47 10.241 5.007 -5.071 1.00 1.00 H new ATOM 0 HD13 ILE A 47 11.095 5.153 -6.625 1.00 1.00 H new ATOM 648 N PRO A 48 14.048 7.983 -2.100 1.00 1.00 N ATOM 649 CA PRO A 48 14.584 9.282 -1.728 1.00 1.00 C ATOM 650 C PRO A 48 15.131 10.020 -2.950 1.00 1.00 C ATOM 651 O PRO A 48 15.766 9.416 -3.813 1.00 1.00 O ATOM 652 CB PRO A 48 15.652 8.983 -0.688 1.00 1.00 C ATOM 653 CG PRO A 48 15.997 7.511 -0.855 1.00 1.00 C ATOM 654 CD PRO A 48 14.919 6.875 -1.719 1.00 1.00 C ATOM 0 HA PRO A 48 13.825 9.949 -1.320 1.00 1.00 H new ATOM 0 HB2 PRO A 48 16.531 9.610 -0.840 1.00 1.00 H new ATOM 0 HB3 PRO A 48 15.285 9.186 0.318 1.00 1.00 H new ATOM 0 HG2 PRO A 48 16.976 7.399 -1.321 1.00 1.00 H new ATOM 0 HG3 PRO A 48 16.048 7.018 0.116 1.00 1.00 H new ATOM 0 HD2 PRO A 48 15.349 6.390 -2.595 1.00 1.00 H new ATOM 0 HD3 PRO A 48 14.370 6.111 -1.169 1.00 1.00 H new ATOM 662 N ARG A 49 14.865 11.318 -2.986 1.00 1.00 N ATOM 663 CA ARG A 49 15.572 12.202 -3.897 1.00 1.00 C ATOM 664 C ARG A 49 16.824 12.769 -3.221 1.00 1.00 C ATOM 665 O ARG A 49 16.761 13.804 -2.560 1.00 1.00 O ATOM 666 CB ARG A 49 14.678 13.358 -4.348 1.00 1.00 C ATOM 667 CG ARG A 49 15.426 14.288 -5.306 1.00 1.00 C ATOM 668 CD ARG A 49 14.450 15.178 -6.079 1.00 1.00 C ATOM 669 NE ARG A 49 15.195 16.067 -6.998 1.00 1.00 N ATOM 670 CZ ARG A 49 15.661 15.687 -8.206 1.00 1.00 C ATOM 671 NH1 ARG A 49 15.496 14.417 -8.636 1.00 1.00 N ATOM 672 NH2 ARG A 49 16.281 16.575 -8.961 1.00 1.00 N ATOM 0 H ARG A 49 14.170 11.778 -2.399 1.00 1.00 H new ATOM 0 HA ARG A 49 15.859 11.617 -4.771 1.00 1.00 H new ATOM 0 HB2 ARG A 49 13.788 12.964 -4.839 1.00 1.00 H new ATOM 0 HB3 ARG A 49 14.340 13.921 -3.478 1.00 1.00 H new ATOM 0 HG2 ARG A 49 16.124 14.909 -4.745 1.00 1.00 H new ATOM 0 HG3 ARG A 49 16.017 13.697 -6.006 1.00 1.00 H new ATOM 0 HD2 ARG A 49 13.751 14.561 -6.644 1.00 1.00 H new ATOM 0 HD3 ARG A 49 13.859 15.774 -5.383 1.00 1.00 H new ATOM 0 HE ARG A 49 15.367 17.027 -6.700 1.00 1.00 H new ATOM 0 HH11 ARG A 49 15.016 13.737 -8.046 1.00 1.00 H new ATOM 0 HH12 ARG A 49 15.851 14.138 -9.551 1.00 1.00 H new ATOM 0 HH21 ARG A 49 16.402 17.532 -8.628 1.00 1.00 H new ATOM 0 HH22 ARG A 49 16.639 16.304 -9.877 1.00 1.00 H new ATOM 685 N GLY A 50 17.930 12.065 -3.412 1.00 1.00 N ATOM 686 CA GLY A 50 19.226 12.586 -3.014 1.00 1.00 C ATOM 687 C GLY A 50 19.380 12.571 -1.492 1.00 1.00 C ATOM 688 O GLY A 50 19.829 11.580 -0.919 1.00 1.00 O ATOM 0 H GLY A 50 17.955 11.138 -3.837 1.00 1.00 H new ATOM 0 HA2 GLY A 50 20.017 11.989 -3.469 1.00 1.00 H new ATOM 0 HA3 GLY A 50 19.342 13.604 -3.385 1.00 1.00 H new ATOM 692 N ASP A 51 18.997 13.682 -0.880 1.00 1.00 N ATOM 693 CA ASP A 51 19.632 14.114 0.354 1.00 1.00 C ATOM 694 C ASP A 51 18.751 13.719 1.541 1.00 1.00 C ATOM 695 O ASP A 51 19.074 14.026 2.688 1.00 1.00 O ATOM 696 CB ASP A 51 19.808 15.634 0.381 1.00 1.00 C ATOM 697 CG ASP A 51 20.657 16.165 1.538 1.00 1.00 C ATOM 698 OD1 ASP A 51 21.909 15.860 1.481 1.00 1.00 O ATOM 699 OD2 ASP A 51 20.147 16.837 2.447 1.00 1.00 O ATOM 0 H ASP A 51 18.255 14.296 -1.216 1.00 1.00 H new ATOM 0 HA ASP A 51 20.610 13.637 0.415 1.00 1.00 H new ATOM 0 HB2 ASP A 51 20.263 15.949 -0.558 1.00 1.00 H new ATOM 0 HB3 ASP A 51 18.823 16.098 0.430 1.00 1.00 H new ATOM 704 N MET A 52 17.655 13.044 1.224 1.00 1.00 N ATOM 705 CA MET A 52 16.731 12.595 2.252 1.00 1.00 C ATOM 706 C MET A 52 16.745 11.068 2.372 1.00 1.00 C ATOM 707 O MET A 52 17.142 10.374 1.438 1.00 1.00 O ATOM 708 CB MET A 52 15.317 13.067 1.909 1.00 1.00 C ATOM 709 CG MET A 52 14.634 12.098 0.941 1.00 1.00 C ATOM 710 SD MET A 52 13.094 12.792 0.367 1.00 1.00 S ATOM 711 CE MET A 52 13.711 14.153 -0.609 1.00 1.00 C ATOM 0 H MET A 52 17.387 12.798 0.271 1.00 1.00 H new ATOM 0 HA MET A 52 17.044 13.019 3.206 1.00 1.00 H new ATOM 0 HB2 MET A 52 14.727 13.151 2.821 1.00 1.00 H new ATOM 0 HB3 MET A 52 15.360 14.061 1.464 1.00 1.00 H new ATOM 0 HG2 MET A 52 15.289 11.895 0.094 1.00 1.00 H new ATOM 0 HG3 MET A 52 14.450 11.145 1.437 1.00 1.00 H new ATOM 0 HE1 MET A 52 12.986 14.404 -1.383 1.00 1.00 H new ATOM 0 HE2 MET A 52 13.870 15.019 0.034 1.00 1.00 H new ATOM 0 HE3 MET A 52 14.655 13.868 -1.075 1.00 1.00 H new ATOM 721 N PRO A 53 16.294 10.581 3.559 1.00 1.00 N ATOM 722 CA PRO A 53 16.305 9.154 3.834 1.00 1.00 C ATOM 723 C PRO A 53 15.182 8.442 3.076 1.00 1.00 C ATOM 724 O PRO A 53 14.154 9.045 2.771 1.00 1.00 O ATOM 725 CB PRO A 53 16.165 9.044 5.343 1.00 1.00 C ATOM 726 CG PRO A 53 15.617 10.383 5.810 1.00 1.00 C ATOM 727 CD PRO A 53 15.766 11.372 4.666 1.00 1.00 C ATOM 0 HA PRO A 53 17.219 8.667 3.495 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.492 8.231 5.614 1.00 1.00 H new ATOM 0 HB3 PRO A 53 17.127 8.831 5.810 1.00 1.00 H new ATOM 0 HG2 PRO A 53 14.570 10.287 6.098 1.00 1.00 H new ATOM 0 HG3 PRO A 53 16.159 10.732 6.689 1.00 1.00 H new ATOM 0 HD2 PRO A 53 14.809 11.826 4.408 1.00 1.00 H new ATOM 0 HD3 PRO A 53 16.443 12.184 4.930 1.00 1.00 H new ATOM 735 N ASP A 54 15.417 7.169 2.794 1.00 1.00 N ATOM 736 CA ASP A 54 14.389 6.333 2.196 1.00 1.00 C ATOM 737 C ASP A 54 13.243 6.151 3.194 1.00 1.00 C ATOM 738 O ASP A 54 13.478 5.958 4.385 1.00 1.00 O ATOM 739 CB ASP A 54 14.939 4.948 1.849 1.00 1.00 C ATOM 740 CG ASP A 54 15.549 4.181 3.024 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.752 4.527 3.337 1.00 1.00 O ATOM 742 OD2 ASP A 54 14.907 3.297 3.610 1.00 1.00 O ATOM 0 H ASP A 54 16.304 6.696 2.968 1.00 1.00 H new ATOM 0 HA ASP A 54 14.043 6.822 1.285 1.00 1.00 H new ATOM 0 HB2 ASP A 54 14.133 4.350 1.423 1.00 1.00 H new ATOM 0 HB3 ASP A 54 15.697 5.059 1.074 1.00 1.00 H new ATOM 747 N ASP A 55 12.029 6.217 2.669 1.00 1.00 N ATOM 748 CA ASP A 55 10.847 6.021 3.491 1.00 1.00 C ATOM 749 C ASP A 55 10.496 4.532 3.527 1.00 1.00 C ATOM 750 O ASP A 55 10.508 3.863 2.495 1.00 1.00 O ATOM 751 CB ASP A 55 9.646 6.776 2.917 1.00 1.00 C ATOM 752 CG ASP A 55 8.536 7.087 3.924 1.00 1.00 C ATOM 753 OD1 ASP A 55 8.202 6.103 4.688 1.00 1.00 O ATOM 754 OD2 ASP A 55 8.018 8.212 3.975 1.00 1.00 O ATOM 0 H ASP A 55 11.838 6.403 1.685 1.00 1.00 H new ATOM 0 HA ASP A 55 11.066 6.397 4.491 1.00 1.00 H new ATOM 0 HB2 ASP A 55 9.998 7.713 2.486 1.00 1.00 H new ATOM 0 HB3 ASP A 55 9.223 6.189 2.102 1.00 1.00 H new ATOM 759 N ARG A 56 10.192 4.058 4.726 1.00 1.00 N ATOM 760 CA ARG A 56 10.083 2.628 4.959 1.00 1.00 C ATOM 761 C ARG A 56 8.672 2.274 5.433 1.00 1.00 C ATOM 762 O ARG A 56 8.000 3.092 6.059 1.00 1.00 O ATOM 763 CB ARG A 56 11.097 2.162 6.006 1.00 1.00 C ATOM 764 CG ARG A 56 12.530 2.377 5.516 1.00 1.00 C ATOM 765 CD ARG A 56 13.524 2.290 6.674 1.00 1.00 C ATOM 766 NE ARG A 56 14.910 2.318 6.154 1.00 1.00 N ATOM 767 CZ ARG A 56 16.010 2.368 6.936 1.00 1.00 C ATOM 768 NH1 ARG A 56 15.895 2.397 8.281 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.200 2.390 6.365 1.00 1.00 N ATOM 0 H ARG A 56 10.018 4.639 5.546 1.00 1.00 H new ATOM 0 HA ARG A 56 10.292 2.121 4.017 1.00 1.00 H new ATOM 0 HB2 ARG A 56 10.941 2.708 6.936 1.00 1.00 H new ATOM 0 HB3 ARG A 56 10.939 1.106 6.226 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.777 1.628 4.763 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.611 3.352 5.035 1.00 1.00 H new ATOM 0 HD2 ARG A 56 13.368 3.121 7.362 1.00 1.00 H new ATOM 0 HD3 ARG A 56 13.357 1.373 7.239 1.00 1.00 H new ATOM 0 HE ARG A 56 15.042 2.298 5.143 1.00 1.00 H new ATOM 0 HH11 ARG A 56 14.972 2.381 8.714 1.00 1.00 H new ATOM 0 HH12 ARG A 56 16.731 2.435 8.864 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.278 2.369 5.348 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.041 2.428 6.941 1.00 1.00 H new ATOM 782 N CYS A 57 8.264 1.055 5.115 1.00 1.00 N ATOM 783 CA CYS A 57 7.123 0.449 5.782 1.00 1.00 C ATOM 784 C CYS A 57 7.521 0.133 7.225 1.00 1.00 C ATOM 785 O CYS A 57 8.672 -0.210 7.494 1.00 1.00 O ATOM 786 CB CYS A 57 6.629 -0.795 5.041 1.00 1.00 C ATOM 787 SG CYS A 57 5.940 -0.473 3.377 1.00 1.00 S ATOM 0 H CYS A 57 8.703 0.470 4.404 1.00 1.00 H new ATOM 0 HA CYS A 57 6.286 1.148 5.782 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.457 -1.497 4.946 1.00 1.00 H new ATOM 0 HB3 CYS A 57 5.865 -1.283 5.647 1.00 1.00 H new ATOM 792 N THR A 58 6.549 0.260 8.115 1.00 1.00 N ATOM 793 CA THR A 58 6.810 0.106 9.536 1.00 1.00 C ATOM 794 C THR A 58 6.428 -1.301 9.999 1.00 1.00 C ATOM 795 O THR A 58 6.989 -1.814 10.966 1.00 1.00 O ATOM 796 CB THR A 58 6.060 1.214 10.278 1.00 1.00 C ATOM 797 OG1 THR A 58 4.700 1.032 9.890 1.00 1.00 O ATOM 798 CG2 THR A 58 6.412 2.609 9.758 1.00 1.00 C ATOM 0 H THR A 58 5.579 0.468 7.880 1.00 1.00 H new ATOM 0 HA THR A 58 7.873 0.210 9.756 1.00 1.00 H new ATOM 0 HB THR A 58 6.287 1.156 11.343 1.00 1.00 H new ATOM 0 HG1 THR A 58 4.142 1.708 10.327 1.00 1.00 H new ATOM 0 HG21 THR A 58 5.853 3.358 10.318 1.00 1.00 H new ATOM 0 HG22 THR A 58 7.480 2.785 9.883 1.00 1.00 H new ATOM 0 HG23 THR A 58 6.154 2.679 8.701 1.00 1.00 H new ATOM 806 N GLY A 59 5.476 -1.886 9.287 1.00 1.00 N ATOM 807 CA GLY A 59 4.761 -3.043 9.799 1.00 1.00 C ATOM 808 C GLY A 59 3.561 -2.615 10.645 1.00 1.00 C ATOM 809 O GLY A 59 2.804 -3.457 11.125 1.00 1.00 O ATOM 0 H GLY A 59 5.183 -1.580 8.359 1.00 1.00 H new ATOM 0 HA2 GLY A 59 4.423 -3.663 8.969 1.00 1.00 H new ATOM 0 HA3 GLY A 59 5.434 -3.655 10.400 1.00 1.00 H new ATOM 813 N GLN A 60 3.423 -1.307 10.801 1.00 1.00 N ATOM 814 CA GLN A 60 2.393 -0.760 11.668 1.00 1.00 C ATOM 815 C GLN A 60 1.594 0.315 10.930 1.00 1.00 C ATOM 816 O GLN A 60 0.901 1.117 11.553 1.00 1.00 O ATOM 817 CB GLN A 60 3.000 -0.204 12.958 1.00 1.00 C ATOM 818 CG GLN A 60 3.357 -1.332 13.927 1.00 1.00 C ATOM 819 CD GLN A 60 2.099 -1.931 14.559 1.00 1.00 C ATOM 820 OE1 GLN A 60 1.629 -2.993 14.182 1.00 1.00 O ATOM 821 NE2 GLN A 60 1.581 -1.194 15.537 1.00 1.00 N ATOM 0 H GLN A 60 4.008 -0.609 10.341 1.00 1.00 H new ATOM 0 HA GLN A 60 1.712 -1.565 11.944 1.00 1.00 H new ATOM 0 HB2 GLN A 60 3.893 0.375 12.724 1.00 1.00 H new ATOM 0 HB3 GLN A 60 2.294 0.477 13.432 1.00 1.00 H new ATOM 0 HG2 GLN A 60 3.908 -2.110 13.398 1.00 1.00 H new ATOM 0 HG3 GLN A 60 4.014 -0.951 14.708 1.00 1.00 H new ATOM 0 HE21 GLN A 60 2.025 -0.315 15.803 1.00 1.00 H new ATOM 0 HE22 GLN A 60 0.740 -1.508 16.021 1.00 1.00 H new ATOM 830 N SER A 61 1.716 0.297 9.610 1.00 1.00 N ATOM 831 CA SER A 61 1.019 1.264 8.781 1.00 1.00 C ATOM 832 C SER A 61 0.793 0.689 7.381 1.00 1.00 C ATOM 833 O SER A 61 1.648 -0.022 6.853 1.00 1.00 O ATOM 834 CB SER A 61 1.799 2.579 8.693 1.00 1.00 C ATOM 835 OG SER A 61 1.109 3.559 7.923 1.00 1.00 O ATOM 0 H SER A 61 2.288 -0.373 9.095 1.00 1.00 H new ATOM 0 HA SER A 61 0.054 1.474 9.241 1.00 1.00 H new ATOM 0 HB2 SER A 61 1.974 2.965 9.697 1.00 1.00 H new ATOM 0 HB3 SER A 61 2.777 2.391 8.249 1.00 1.00 H new ATOM 0 HG SER A 61 1.604 3.732 7.095 1.00 1.00 H new ATOM 841 N ALA A 62 -0.361 1.016 6.820 1.00 1.00 N ATOM 842 CA ALA A 62 -0.686 0.586 5.471 1.00 1.00 C ATOM 843 C ALA A 62 -0.252 1.667 4.478 1.00 1.00 C ATOM 844 O ALA A 62 -0.102 1.396 3.287 1.00 1.00 O ATOM 845 CB ALA A 62 -2.182 0.278 5.380 1.00 1.00 C ATOM 0 H ALA A 62 -1.083 1.574 7.275 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.149 -0.328 5.219 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.426 -0.045 4.368 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.434 -0.515 6.084 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -2.753 1.174 5.623 1.00 1.00 H new ATOM 851 N ASP A 63 -0.064 2.868 5.005 1.00 1.00 N ATOM 852 CA ASP A 63 0.325 3.995 4.175 1.00 1.00 C ATOM 853 C ASP A 63 1.781 4.362 4.470 1.00 1.00 C ATOM 854 O ASP A 63 2.225 4.281 5.615 1.00 1.00 O ATOM 855 CB ASP A 63 -0.541 5.221 4.471 1.00 1.00 C ATOM 856 CG ASP A 63 -0.680 5.572 5.954 1.00 1.00 C ATOM 857 OD1 ASP A 63 -1.270 4.813 6.738 1.00 1.00 O ATOM 858 OD2 ASP A 63 -0.145 6.693 6.302 1.00 1.00 O ATOM 0 H ASP A 63 -0.174 3.085 5.996 1.00 1.00 H new ATOM 0 HA ASP A 63 0.197 3.706 3.132 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -0.120 6.079 3.948 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -1.536 5.053 4.058 1.00 1.00 H new ATOM 863 N CYS A 64 2.483 4.758 3.420 1.00 1.00 N ATOM 864 CA CYS A 64 3.897 5.069 3.538 1.00 1.00 C ATOM 865 C CYS A 64 4.048 6.268 4.476 1.00 1.00 C ATOM 866 O CYS A 64 3.778 7.403 4.087 1.00 1.00 O ATOM 867 CB CYS A 64 4.536 5.329 2.172 1.00 1.00 C ATOM 868 SG CYS A 64 6.356 5.515 2.199 1.00 1.00 S ATOM 0 H CYS A 64 2.099 4.871 2.482 1.00 1.00 H new ATOM 0 HA CYS A 64 4.426 4.213 3.956 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.279 4.507 1.504 1.00 1.00 H new ATOM 0 HB3 CYS A 64 4.099 6.233 1.748 1.00 1.00 H new ATOM 873 N PRO A 65 4.491 5.967 5.726 1.00 1.00 N ATOM 874 CA PRO A 65 4.429 6.947 6.799 1.00 1.00 C ATOM 875 C PRO A 65 5.515 8.011 6.632 1.00 1.00 C ATOM 876 O PRO A 65 5.244 9.109 6.149 1.00 1.00 O ATOM 877 CB PRO A 65 4.579 6.140 8.078 1.00 1.00 C ATOM 878 CG PRO A 65 5.182 4.808 7.663 1.00 1.00 C ATOM 879 CD PRO A 65 5.061 4.692 6.152 1.00 1.00 C ATOM 0 HA PRO A 65 3.494 7.506 6.805 1.00 1.00 H new ATOM 0 HB2 PRO A 65 5.223 6.655 8.791 1.00 1.00 H new ATOM 0 HB3 PRO A 65 3.614 5.997 8.565 1.00 1.00 H new ATOM 0 HG2 PRO A 65 6.227 4.751 7.968 1.00 1.00 H new ATOM 0 HG3 PRO A 65 4.662 3.984 8.152 1.00 1.00 H new ATOM 0 HD2 PRO A 65 6.033 4.518 5.689 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.420 3.857 5.869 1.00 1.00 H new ATOM 887 N ARG A 66 6.721 7.650 7.042 1.00 1.00 N ATOM 888 CA ARG A 66 7.821 8.598 7.063 1.00 1.00 C ATOM 889 C ARG A 66 9.158 7.859 7.138 1.00 1.00 C ATOM 890 O ARG A 66 10.016 8.031 6.272 1.00 1.00 O ATOM 891 CB ARG A 66 7.705 9.550 8.255 1.00 1.00 C ATOM 892 CG ARG A 66 8.185 10.954 7.885 1.00 1.00 C ATOM 893 CD ARG A 66 9.710 10.998 7.762 1.00 1.00 C ATOM 894 NE ARG A 66 10.110 10.803 6.350 1.00 1.00 N ATOM 895 CZ ARG A 66 10.086 11.776 5.415 1.00 1.00 C ATOM 896 NH1 ARG A 66 9.569 12.989 5.702 1.00 1.00 N ATOM 897 NH2 ARG A 66 10.577 11.523 4.215 1.00 1.00 N ATOM 0 H ARG A 66 6.961 6.712 7.363 1.00 1.00 H new ATOM 0 HA ARG A 66 7.775 9.179 6.142 1.00 1.00 H new ATOM 0 HB2 ARG A 66 6.669 9.593 8.591 1.00 1.00 H new ATOM 0 HB3 ARG A 66 8.295 9.168 9.088 1.00 1.00 H new ATOM 0 HG2 ARG A 66 7.732 11.260 6.942 1.00 1.00 H new ATOM 0 HG3 ARG A 66 7.857 11.666 8.643 1.00 1.00 H new ATOM 0 HD2 ARG A 66 10.085 11.955 8.126 1.00 1.00 H new ATOM 0 HD3 ARG A 66 10.156 10.223 8.385 1.00 1.00 H new ATOM 0 HE ARG A 66 10.423 9.875 6.066 1.00 1.00 H new ATOM 0 HH11 ARG A 66 9.193 13.176 6.631 1.00 1.00 H new ATOM 0 HH12 ARG A 66 9.555 13.719 4.990 1.00 1.00 H new ATOM 0 HH21 ARG A 66 10.966 10.604 4.007 1.00 1.00 H new ATOM 0 HH22 ARG A 66 10.567 12.247 3.497 1.00 1.00 H new ATOM 910 N TYR A 67 9.296 7.053 8.180 1.00 1.00 N ATOM 911 CA TYR A 67 10.506 6.272 8.367 1.00 1.00 C ATOM 912 C TYR A 67 10.322 5.232 9.475 1.00 1.00 C ATOM 913 O TYR A 67 9.347 5.284 10.224 1.00 1.00 O ATOM 914 CB TYR A 67 11.588 7.265 8.793 1.00 1.00 C ATOM 915 CG TYR A 67 12.999 6.674 8.825 1.00 1.00 C ATOM 916 CD1 TYR A 67 13.761 6.645 7.675 1.00 1.00 C ATOM 917 CD2 TYR A 67 13.509 6.167 10.003 1.00 1.00 C ATOM 918 CE1 TYR A 67 15.089 6.089 7.704 1.00 1.00 C ATOM 919 CE2 TYR A 67 14.836 5.611 10.034 1.00 1.00 C ATOM 920 CZ TYR A 67 15.561 5.599 8.882 1.00 1.00 C ATOM 921 OH TYR A 67 16.815 5.073 8.911 1.00 1.00 O ATOM 0 H TYR A 67 8.589 6.924 8.904 1.00 1.00 H new ATOM 0 HA TYR A 67 10.764 5.740 7.451 1.00 1.00 H new ATOM 0 HB2 TYR A 67 11.576 8.114 8.110 1.00 1.00 H new ATOM 0 HB3 TYR A 67 11.344 7.650 9.783 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.361 7.040 6.753 1.00 1.00 H new ATOM 0 HD2 TYR A 67 12.912 6.188 10.902 1.00 1.00 H new ATOM 0 HE1 TYR A 67 15.696 6.062 6.811 1.00 1.00 H new ATOM 0 HE2 TYR A 67 15.247 5.213 10.950 1.00 1.00 H new ATOM 0 HH TYR A 67 17.019 4.763 9.818 1.00 1.00 H new ATOM 931 N HIS A 68 11.273 4.312 9.544 1.00 1.00 N ATOM 932 CA HIS A 68 11.424 3.479 10.725 1.00 1.00 C ATOM 933 C HIS A 68 12.884 3.039 10.859 1.00 1.00 C ATOM 934 O HIS A 68 13.359 2.995 12.013 1.00 1.00 O ATOM 935 CB HIS A 68 10.450 2.301 10.687 1.00 1.00 C ATOM 936 CG HIS A 68 9.470 2.276 11.836 1.00 1.00 C ATOM 937 ND1 HIS A 68 8.717 3.377 12.202 1.00 1.00 N ATOM 938 CD2 HIS A 68 9.129 1.273 12.695 1.00 1.00 C ATOM 939 CE1 HIS A 68 7.959 3.041 13.236 1.00 1.00 C ATOM 940 NE2 HIS A 68 8.217 1.736 13.540 1.00 1.00 N ATOM 941 OXT HIS A 68 13.490 2.757 9.803 1.00 1.00 O ATOM 0 H HIS A 68 11.947 4.125 8.801 1.00 1.00 H new ATOM 0 HA HIS A 68 11.171 4.054 11.616 1.00 1.00 H new ATOM 0 HB2 HIS A 68 9.894 2.333 9.750 1.00 1.00 H new ATOM 0 HB3 HIS A 68 11.020 1.372 10.689 1.00 1.00 H new ATOM 0 HD1 HIS A 68 8.741 4.292 11.752 1.00 1.00 H new ATOM 0 HD2 HIS A 68 9.533 0.271 12.688 1.00 1.00 H new ATOM 0 HE1 HIS A 68 7.260 3.686 13.748 1.00 1.00 H new