USER MOD reduce.3.24.130724 H: found=0, std=0, add=414, rem=0, adj=8 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 10 SER OG : rot 16:sc= -1.23! USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN :FLIP amide:sc= -1.02 F(o=-2.1!,f=-1) USER MOD Single : A 28 GLN : amide:sc= -5.33! C(o=-5.3!,f=-14!) USER MOD Single : A 37 GLN : amide:sc= -0.268 X(o=-0.27,f=-0.27) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 173:sc= -0.511 (180deg=-0.762) USER MOD Single : A 45 THR OG1 : rot -18:sc= -5.48! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -5.27! C(o=-9.2!,f=-5.3!) USER MOD Single : A 63 SER OG : rot 67:sc= 0.501 USER MOD Single : A 69 ASN : amide:sc= -0.0761 K(o=-0.076,f=-3.7!) USER MOD Single : A 72 HIS : no HD1:sc= 0 X(o=0,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 35 N GLU A 4 -1.027 6.566 5.313 1.00 0.00 N ATOM 36 CA GLU A 4 -1.212 7.966 4.935 1.00 0.00 C ATOM 37 C GLU A 4 0.000 8.810 5.318 1.00 0.00 C ATOM 38 O GLU A 4 -0.143 9.932 5.804 1.00 0.00 O ATOM 39 CB GLU A 4 -2.468 8.535 5.598 1.00 0.00 C ATOM 40 CG GLU A 4 -3.643 7.570 5.611 1.00 0.00 C ATOM 41 CD GLU A 4 -4.973 8.278 5.781 1.00 0.00 C ATOM 42 OE1 GLU A 4 -4.969 9.459 6.187 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.018 7.652 5.506 1.00 0.00 O ATOM 0 HA GLU A 4 -1.327 8.003 3.852 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.230 8.818 6.623 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.763 9.445 5.076 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.653 7.002 4.680 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.511 6.852 6.421 1.00 0.00 H new ATOM 50 N GLU A 5 1.192 8.267 5.097 1.00 0.00 N ATOM 51 CA GLU A 5 2.425 8.975 5.420 1.00 0.00 C ATOM 52 C GLU A 5 3.559 8.538 4.499 1.00 0.00 C ATOM 53 O GLU A 5 4.324 7.631 4.827 1.00 0.00 O ATOM 54 CB GLU A 5 2.814 8.728 6.879 1.00 0.00 C ATOM 55 CG GLU A 5 1.864 9.369 7.879 1.00 0.00 C ATOM 56 CD GLU A 5 2.576 9.874 9.119 1.00 0.00 C ATOM 57 OE1 GLU A 5 3.739 10.313 8.998 1.00 0.00 O ATOM 58 OE2 GLU A 5 1.971 9.829 10.210 1.00 0.00 O ATOM 0 H GLU A 5 1.331 7.340 4.696 1.00 0.00 H new ATOM 0 HA GLU A 5 2.251 10.041 5.274 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.848 7.654 7.060 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.820 9.112 7.048 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.344 10.199 7.400 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.105 8.643 8.171 1.00 0.00 H new ATOM 65 N CYS A 6 3.663 9.189 3.344 1.00 0.00 N ATOM 66 CA CYS A 6 4.705 8.865 2.377 1.00 0.00 C ATOM 67 C CYS A 6 4.538 9.674 1.095 1.00 0.00 C ATOM 68 O CYS A 6 3.468 10.221 0.829 1.00 0.00 O ATOM 69 CB CYS A 6 4.680 7.373 2.052 1.00 0.00 C ATOM 70 SG CYS A 6 5.936 6.863 0.842 1.00 0.00 S ATOM 0 H CYS A 6 3.039 9.943 3.056 1.00 0.00 H new ATOM 0 HA CYS A 6 5.666 9.121 2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.826 6.808 2.973 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.693 7.111 1.670 1.00 0.00 H new ATOM 75 N ASP A 7 5.606 9.752 0.306 1.00 0.00 N ATOM 76 CA ASP A 7 5.575 10.503 -0.945 1.00 0.00 C ATOM 77 C ASP A 7 6.132 9.690 -2.116 1.00 0.00 C ATOM 78 O ASP A 7 5.932 10.053 -3.275 1.00 0.00 O ATOM 79 CB ASP A 7 6.363 11.804 -0.794 1.00 0.00 C ATOM 80 CG ASP A 7 5.601 12.854 -0.009 1.00 0.00 C ATOM 81 OD1 ASP A 7 4.554 13.321 -0.504 1.00 0.00 O ATOM 82 OD2 ASP A 7 6.052 13.208 1.101 1.00 0.00 O ATOM 0 H ASP A 7 6.500 9.306 0.510 1.00 0.00 H new ATOM 0 HA ASP A 7 4.532 10.728 -1.166 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.309 11.596 -0.294 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.604 12.197 -1.782 1.00 0.00 H new ATOM 87 N CYS A 8 6.836 8.598 -1.819 1.00 0.00 N ATOM 88 CA CYS A 8 7.417 7.761 -2.865 1.00 0.00 C ATOM 89 C CYS A 8 6.352 6.991 -3.644 1.00 0.00 C ATOM 90 O CYS A 8 6.687 6.201 -4.529 1.00 0.00 O ATOM 91 CB CYS A 8 8.367 6.733 -2.281 1.00 0.00 C ATOM 92 SG CYS A 8 9.900 7.361 -1.527 1.00 0.00 S ATOM 0 H CYS A 8 7.016 8.275 -0.869 1.00 0.00 H new ATOM 0 HA CYS A 8 7.944 8.445 -3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.827 6.163 -1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.640 6.035 -3.073 1.00 0.00 H new ATOM 97 N GLY A 9 5.086 7.173 -3.287 1.00 0.00 N ATOM 98 CA GLY A 9 4.022 6.451 -3.954 1.00 0.00 C ATOM 99 C GLY A 9 3.656 5.198 -3.198 1.00 0.00 C ATOM 100 O GLY A 9 4.284 4.881 -2.188 1.00 0.00 O ATOM 0 H GLY A 9 4.779 7.807 -2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.146 7.093 -4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.334 6.191 -4.965 1.00 0.00 H new ATOM 104 N SER A 10 2.643 4.481 -3.659 1.00 0.00 N ATOM 105 CA SER A 10 2.237 3.274 -2.967 1.00 0.00 C ATOM 106 C SER A 10 1.871 2.137 -3.915 1.00 0.00 C ATOM 107 O SER A 10 2.639 1.189 -4.078 1.00 0.00 O ATOM 108 CB SER A 10 1.092 3.583 -2.003 1.00 0.00 C ATOM 109 OG SER A 10 1.583 4.140 -0.796 1.00 0.00 O ATOM 0 H SER A 10 2.099 4.709 -4.491 1.00 0.00 H new ATOM 0 HA SER A 10 3.098 2.923 -2.398 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.395 4.278 -2.471 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.537 2.670 -1.787 1.00 0.00 H new ATOM 0 HG SER A 10 2.508 4.438 -0.925 1.00 0.00 H new ATOM 115 N PRO A 11 0.696 2.199 -4.540 1.00 0.00 N ATOM 116 CA PRO A 11 0.241 1.153 -5.457 1.00 0.00 C ATOM 117 C PRO A 11 1.105 1.064 -6.706 1.00 0.00 C ATOM 118 O PRO A 11 0.965 1.869 -7.626 1.00 0.00 O ATOM 119 CB PRO A 11 -1.180 1.586 -5.810 1.00 0.00 C ATOM 120 CG PRO A 11 -1.211 3.053 -5.556 1.00 0.00 C ATOM 121 CD PRO A 11 -0.282 3.284 -4.401 1.00 0.00 C ATOM 0 HA PRO A 11 0.296 0.161 -5.008 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.414 1.361 -6.850 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.915 1.064 -5.198 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.888 3.610 -6.436 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.221 3.388 -5.320 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.192 4.264 -4.455 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.806 3.235 -3.446 1.00 0.00 H new ATOM 129 N GLY A 12 2.016 0.093 -6.729 1.00 0.00 N ATOM 130 CA GLY A 12 2.897 -0.050 -7.873 1.00 0.00 C ATOM 131 C GLY A 12 4.175 0.730 -7.672 1.00 0.00 C ATOM 132 O GLY A 12 5.190 0.470 -8.318 1.00 0.00 O ATOM 0 H GLY A 12 2.158 -0.589 -5.984 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.130 -1.103 -8.028 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.391 0.300 -8.773 1.00 0.00 H new ATOM 136 N ASN A 13 4.117 1.676 -6.741 1.00 0.00 N ATOM 137 CA ASN A 13 5.261 2.504 -6.392 1.00 0.00 C ATOM 138 C ASN A 13 5.489 2.416 -4.889 1.00 0.00 C ATOM 139 O ASN A 13 5.600 3.428 -4.198 1.00 0.00 O ATOM 140 CB ASN A 13 5.023 3.955 -6.812 1.00 0.00 C ATOM 141 CG ASN A 13 4.801 4.096 -8.305 1.00 0.00 C ATOM 142 OD1 ASN A 13 5.607 3.631 -9.110 1.00 0.00 O ATOM 143 ND2 ASN A 13 3.702 4.741 -8.682 1.00 0.00 N ATOM 0 H ASN A 13 3.274 1.889 -6.208 1.00 0.00 H new ATOM 0 HA ASN A 13 6.145 2.145 -6.919 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.156 4.347 -6.280 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.879 4.561 -6.516 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.499 4.867 -9.674 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.061 5.110 -7.980 1.00 0.00 H new ATOM 150 N PRO A 14 5.544 1.179 -4.373 1.00 0.00 N ATOM 151 CA PRO A 14 5.738 0.889 -2.964 1.00 0.00 C ATOM 152 C PRO A 14 6.575 1.936 -2.253 1.00 0.00 C ATOM 153 O PRO A 14 7.803 1.897 -2.312 1.00 0.00 O ATOM 154 CB PRO A 14 6.462 -0.466 -2.986 1.00 0.00 C ATOM 155 CG PRO A 14 6.349 -0.979 -4.395 1.00 0.00 C ATOM 156 CD PRO A 14 5.416 -0.059 -5.129 1.00 0.00 C ATOM 0 HA PRO A 14 4.795 0.881 -2.417 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.506 -0.354 -2.695 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.007 -1.162 -2.281 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.327 -1.000 -4.876 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.968 -2.000 -4.403 1.00 0.00 H new ATOM 0 HD2 PRO A 14 5.707 0.069 -6.171 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.392 -0.432 -5.128 1.00 0.00 H new ATOM 164 N CYS A 15 5.882 2.854 -1.571 1.00 0.00 N ATOM 165 CA CYS A 15 6.507 3.936 -0.810 1.00 0.00 C ATOM 166 C CYS A 15 8.021 3.938 -0.918 1.00 0.00 C ATOM 167 O CYS A 15 8.708 3.764 0.085 1.00 0.00 O ATOM 168 CB CYS A 15 6.108 3.853 0.664 1.00 0.00 C ATOM 169 SG CYS A 15 6.757 5.213 1.682 1.00 0.00 S ATOM 0 H CYS A 15 4.863 2.865 -1.533 1.00 0.00 H new ATOM 0 HA CYS A 15 6.144 4.866 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.020 3.846 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.461 2.906 1.073 1.00 0.00 H new ATOM 174 N CYS A 16 8.516 4.177 -2.135 1.00 0.00 N ATOM 175 CA CYS A 16 9.954 4.258 -2.415 1.00 0.00 C ATOM 176 C CYS A 16 10.456 3.073 -3.232 1.00 0.00 C ATOM 177 O CYS A 16 10.294 1.914 -2.851 1.00 0.00 O ATOM 178 CB CYS A 16 10.779 4.423 -1.135 1.00 0.00 C ATOM 179 SG CYS A 16 10.377 5.923 -0.160 1.00 0.00 S ATOM 0 H CYS A 16 7.930 4.320 -2.957 1.00 0.00 H new ATOM 0 HA CYS A 16 10.093 5.153 -3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.630 3.545 -0.506 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.836 4.450 -1.400 1.00 0.00 H new ATOM 184 N ASP A 17 11.071 3.396 -4.370 1.00 0.00 N ATOM 185 CA ASP A 17 11.621 2.402 -5.284 1.00 0.00 C ATOM 186 C ASP A 17 12.456 3.093 -6.361 1.00 0.00 C ATOM 187 O ASP A 17 12.092 3.096 -7.537 1.00 0.00 O ATOM 188 CB ASP A 17 10.497 1.590 -5.925 1.00 0.00 C ATOM 189 CG ASP A 17 9.296 2.444 -6.281 1.00 0.00 C ATOM 190 OD1 ASP A 17 8.647 2.972 -5.354 1.00 0.00 O ATOM 191 OD2 ASP A 17 9.003 2.582 -7.487 1.00 0.00 O ATOM 0 H ASP A 17 11.201 4.358 -4.682 1.00 0.00 H new ATOM 0 HA ASP A 17 12.261 1.722 -4.722 1.00 0.00 H new ATOM 0 HB2 ASP A 17 10.872 1.103 -6.825 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.187 0.800 -5.241 1.00 0.00 H new ATOM 196 N ALA A 18 13.567 3.686 -5.927 1.00 0.00 N ATOM 197 CA ALA A 18 14.483 4.417 -6.799 1.00 0.00 C ATOM 198 C ALA A 18 14.340 4.032 -8.263 1.00 0.00 C ATOM 199 O ALA A 18 14.332 4.895 -9.140 1.00 0.00 O ATOM 200 CB ALA A 18 15.918 4.200 -6.342 1.00 0.00 C ATOM 0 H ALA A 18 13.859 3.672 -4.950 1.00 0.00 H new ATOM 0 HA ALA A 18 14.222 5.472 -6.722 1.00 0.00 H new ATOM 0 HB1 ALA A 18 16.595 4.748 -6.997 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.032 4.559 -5.319 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.156 3.137 -6.382 1.00 0.00 H new ATOM 206 N ALA A 19 14.255 2.739 -8.529 1.00 0.00 N ATOM 207 CA ALA A 19 14.145 2.267 -9.899 1.00 0.00 C ATOM 208 C ALA A 19 13.029 1.242 -10.079 1.00 0.00 C ATOM 209 O ALA A 19 12.487 1.093 -11.174 1.00 0.00 O ATOM 210 CB ALA A 19 15.474 1.679 -10.326 1.00 0.00 C ATOM 0 H ALA A 19 14.260 2.004 -7.822 1.00 0.00 H new ATOM 0 HA ALA A 19 13.888 3.119 -10.528 1.00 0.00 H new ATOM 0 HB1 ALA A 19 15.401 1.322 -11.353 1.00 0.00 H new ATOM 0 HB2 ALA A 19 16.248 2.444 -10.262 1.00 0.00 H new ATOM 0 HB3 ALA A 19 15.731 0.847 -9.670 1.00 0.00 H new ATOM 216 N THR A 20 12.692 0.537 -9.010 1.00 0.00 N ATOM 217 CA THR A 20 11.645 -0.472 -9.063 1.00 0.00 C ATOM 218 C THR A 20 11.325 -0.967 -7.664 1.00 0.00 C ATOM 219 O THR A 20 12.119 -0.778 -6.745 1.00 0.00 O ATOM 220 CB THR A 20 12.073 -1.641 -9.951 1.00 0.00 C ATOM 221 OG1 THR A 20 11.149 -2.710 -9.852 1.00 0.00 O ATOM 222 CG2 THR A 20 13.443 -2.185 -9.607 1.00 0.00 C ATOM 0 H THR A 20 13.129 0.645 -8.095 1.00 0.00 H new ATOM 0 HA THR A 20 10.750 -0.021 -9.491 1.00 0.00 H new ATOM 0 HB THR A 20 12.104 -1.238 -10.963 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.439 -3.448 -10.428 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.684 -3.012 -10.275 1.00 0.00 H new ATOM 0 HG22 THR A 20 14.187 -1.397 -9.722 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.446 -2.539 -8.576 1.00 0.00 H new ATOM 230 N CYS A 21 10.162 -1.589 -7.508 1.00 0.00 N ATOM 231 CA CYS A 21 9.731 -2.105 -6.215 1.00 0.00 C ATOM 232 C CYS A 21 10.918 -2.557 -5.360 1.00 0.00 C ATOM 233 O CYS A 21 11.296 -3.729 -5.371 1.00 0.00 O ATOM 234 CB CYS A 21 8.749 -3.262 -6.423 1.00 0.00 C ATOM 235 SG CYS A 21 7.151 -2.756 -7.144 1.00 0.00 S ATOM 0 H CYS A 21 9.498 -1.749 -8.266 1.00 0.00 H new ATOM 0 HA CYS A 21 9.233 -1.298 -5.677 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.211 -4.005 -7.073 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.566 -3.747 -5.464 1.00 0.00 H new ATOM 240 N LYS A 22 11.493 -1.613 -4.613 1.00 0.00 N ATOM 241 CA LYS A 22 12.628 -1.900 -3.738 1.00 0.00 C ATOM 242 C LYS A 22 12.957 -0.689 -2.864 1.00 0.00 C ATOM 243 O LYS A 22 13.169 0.411 -3.374 1.00 0.00 O ATOM 244 CB LYS A 22 13.854 -2.293 -4.564 1.00 0.00 C ATOM 245 CG LYS A 22 15.152 -2.255 -3.775 1.00 0.00 C ATOM 246 CD LYS A 22 16.114 -3.340 -4.229 1.00 0.00 C ATOM 247 CE LYS A 22 17.548 -3.001 -3.859 1.00 0.00 C ATOM 248 NZ LYS A 22 18.196 -2.136 -4.883 1.00 0.00 N ATOM 0 H LYS A 22 11.189 -0.640 -4.598 1.00 0.00 H new ATOM 0 HA LYS A 22 12.354 -2.734 -3.091 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.708 -3.298 -4.961 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.937 -1.622 -5.419 1.00 0.00 H new ATOM 0 HG2 LYS A 22 15.622 -1.279 -3.893 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.937 -2.379 -2.714 1.00 0.00 H new ATOM 0 HD2 LYS A 22 15.834 -4.290 -3.774 1.00 0.00 H new ATOM 0 HD3 LYS A 22 16.036 -3.469 -5.309 1.00 0.00 H new ATOM 0 HE2 LYS A 22 17.564 -2.495 -2.894 1.00 0.00 H new ATOM 0 HE3 LYS A 22 18.121 -3.921 -3.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 19.173 -1.927 -4.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 18.204 -2.629 -5.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 17.664 -1.247 -4.973 1.00 0.00 H new ATOM 262 N LEU A 23 13.000 -0.889 -1.548 1.00 0.00 N ATOM 263 CA LEU A 23 13.306 0.203 -0.627 1.00 0.00 C ATOM 264 C LEU A 23 13.738 -0.311 0.740 1.00 0.00 C ATOM 265 O LEU A 23 13.384 -1.419 1.142 1.00 0.00 O ATOM 266 CB LEU A 23 12.086 1.105 -0.452 1.00 0.00 C ATOM 267 CG LEU A 23 10.917 0.472 0.301 1.00 0.00 C ATOM 268 CD1 LEU A 23 9.730 1.415 0.319 1.00 0.00 C ATOM 269 CD2 LEU A 23 10.539 -0.859 -0.328 1.00 0.00 C ATOM 0 H LEU A 23 12.828 -1.789 -1.099 1.00 0.00 H new ATOM 0 HA LEU A 23 14.132 0.766 -1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.393 2.007 0.077 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.738 1.416 -1.437 1.00 0.00 H new ATOM 0 HG LEU A 23 11.224 0.287 1.331 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.905 0.951 0.859 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.011 2.344 0.815 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.420 1.629 -0.704 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.705 -1.297 0.220 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.248 -0.701 -1.366 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.393 -1.535 -0.290 1.00 0.00 H new ATOM 281 N ARG A 24 14.483 0.522 1.461 1.00 0.00 N ATOM 282 CA ARG A 24 14.940 0.176 2.800 1.00 0.00 C ATOM 283 C ARG A 24 13.873 0.551 3.822 1.00 0.00 C ATOM 284 O ARG A 24 13.904 0.103 4.968 1.00 0.00 O ATOM 285 CB ARG A 24 16.254 0.890 3.124 1.00 0.00 C ATOM 286 CG ARG A 24 17.393 0.526 2.185 1.00 0.00 C ATOM 287 CD ARG A 24 17.518 -0.979 2.019 1.00 0.00 C ATOM 288 NE ARG A 24 18.908 -1.398 1.867 1.00 0.00 N ATOM 289 CZ ARG A 24 19.544 -1.429 0.701 1.00 0.00 C ATOM 290 NH1 ARG A 24 18.913 -1.071 -0.410 1.00 0.00 N ATOM 291 NH2 ARG A 24 20.810 -1.817 0.643 1.00 0.00 N ATOM 0 H ARG A 24 14.782 1.442 1.138 1.00 0.00 H new ATOM 0 HA ARG A 24 15.115 -0.899 2.842 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.092 1.967 3.084 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.546 0.649 4.146 1.00 0.00 H new ATOM 0 HG2 ARG A 24 17.226 0.988 1.212 1.00 0.00 H new ATOM 0 HG3 ARG A 24 18.329 0.929 2.573 1.00 0.00 H new ATOM 0 HD2 ARG A 24 17.082 -1.477 2.885 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.946 -1.296 1.147 1.00 0.00 H new ATOM 0 HE ARG A 24 19.419 -1.683 2.702 1.00 0.00 H new ATOM 0 HH11 ARG A 24 17.939 -0.772 -0.369 1.00 0.00 H new ATOM 0 HH12 ARG A 24 19.402 -1.095 -1.305 1.00 0.00 H new ATOM 0 HH21 ARG A 24 21.298 -2.093 1.495 1.00 0.00 H new ATOM 0 HH22 ARG A 24 21.296 -1.840 -0.254 1.00 0.00 H new ATOM 305 N GLN A 25 12.921 1.368 3.383 1.00 0.00 N ATOM 306 CA GLN A 25 11.821 1.806 4.233 1.00 0.00 C ATOM 307 C GLN A 25 10.534 1.110 3.809 1.00 0.00 C ATOM 308 O GLN A 25 9.633 1.735 3.248 1.00 0.00 O ATOM 309 CB GLN A 25 11.653 3.324 4.153 1.00 0.00 C ATOM 310 CG GLN A 25 11.284 3.964 5.481 1.00 0.00 C ATOM 311 CD GLN A 25 10.308 3.122 6.280 1.00 0.00 C ATOM 312 OE1 GLN A 25 10.833 2.164 7.035 1.00 0.00 O flip ATOM 313 NE2 GLN A 25 9.096 3.330 6.219 1.00 0.00 N flip ATOM 0 H GLN A 25 12.890 1.743 2.435 1.00 0.00 H new ATOM 0 HA GLN A 25 12.047 1.540 5.266 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.582 3.766 3.791 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.882 3.558 3.419 1.00 0.00 H new ATOM 0 HG2 GLN A 25 12.189 4.122 6.068 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.847 4.946 5.299 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.736 4.077 5.625 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.452 2.755 6.762 1.00 0.00 H new ATOM 322 N GLY A 26 10.482 -0.193 4.068 1.00 0.00 N ATOM 323 CA GLY A 26 9.335 -1.010 3.708 1.00 0.00 C ATOM 324 C GLY A 26 8.061 -0.226 3.451 1.00 0.00 C ATOM 325 O GLY A 26 7.461 0.330 4.371 1.00 0.00 O ATOM 0 H GLY A 26 11.231 -0.707 4.531 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.580 -1.584 2.815 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.150 -1.727 4.508 1.00 0.00 H new ATOM 329 N ALA A 27 7.653 -0.198 2.187 1.00 0.00 N ATOM 330 CA ALA A 27 6.451 0.496 1.761 1.00 0.00 C ATOM 331 C ALA A 27 5.198 -0.359 1.985 1.00 0.00 C ATOM 332 O ALA A 27 4.173 -0.145 1.339 1.00 0.00 O ATOM 333 CB ALA A 27 6.581 0.856 0.286 1.00 0.00 C ATOM 0 H ALA A 27 8.153 -0.660 1.427 1.00 0.00 H new ATOM 0 HA ALA A 27 6.342 1.401 2.359 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.682 1.378 -0.042 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.447 1.502 0.144 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.707 -0.054 -0.301 1.00 0.00 H new ATOM 339 N GLN A 28 5.288 -1.338 2.890 1.00 0.00 N ATOM 340 CA GLN A 28 4.160 -2.227 3.172 1.00 0.00 C ATOM 341 C GLN A 28 2.906 -1.455 3.538 1.00 0.00 C ATOM 342 O GLN A 28 2.798 -0.912 4.637 1.00 0.00 O ATOM 343 CB GLN A 28 4.485 -3.182 4.313 1.00 0.00 C ATOM 344 CG GLN A 28 5.934 -3.595 4.369 1.00 0.00 C ATOM 345 CD GLN A 28 6.693 -2.926 5.497 1.00 0.00 C ATOM 346 OE1 GLN A 28 7.213 -1.821 5.342 1.00 0.00 O ATOM 347 NE2 GLN A 28 6.762 -3.595 6.642 1.00 0.00 N ATOM 0 H GLN A 28 6.126 -1.534 3.437 1.00 0.00 H new ATOM 0 HA GLN A 28 3.979 -2.789 2.256 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.215 -2.710 5.257 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.866 -4.074 4.215 1.00 0.00 H new ATOM 0 HG2 GLN A 28 5.994 -4.677 4.488 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.413 -3.352 3.421 1.00 0.00 H new ATOM 0 HE21 GLN A 28 6.316 -4.509 6.727 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.261 -3.195 7.437 1.00 0.00 H new ATOM 356 N CYS A 29 1.959 -1.413 2.618 1.00 0.00 N ATOM 357 CA CYS A 29 0.711 -0.705 2.864 1.00 0.00 C ATOM 358 C CYS A 29 1.038 0.678 3.387 1.00 0.00 C ATOM 359 O CYS A 29 0.393 1.186 4.304 1.00 0.00 O ATOM 360 CB CYS A 29 -0.150 -1.459 3.884 1.00 0.00 C ATOM 361 SG CYS A 29 -0.829 -3.038 3.279 1.00 0.00 S ATOM 0 H CYS A 29 2.026 -1.855 1.701 1.00 0.00 H new ATOM 0 HA CYS A 29 0.146 -0.633 1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.449 -1.653 4.774 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.976 -0.816 4.189 1.00 0.00 H new ATOM 366 N ALA A 30 2.065 1.270 2.799 1.00 0.00 N ATOM 367 CA ALA A 30 2.515 2.596 3.205 1.00 0.00 C ATOM 368 C ALA A 30 1.398 3.612 3.016 1.00 0.00 C ATOM 369 O ALA A 30 0.235 3.298 3.268 1.00 0.00 O ATOM 370 CB ALA A 30 3.751 2.991 2.419 1.00 0.00 C ATOM 0 H ALA A 30 2.604 0.855 2.039 1.00 0.00 H new ATOM 0 HA ALA A 30 2.777 2.575 4.263 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.078 3.983 2.730 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.547 2.271 2.607 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.517 3.004 1.355 1.00 0.00 H new ATOM 376 N GLU A 31 1.729 4.821 2.536 1.00 0.00 N ATOM 377 CA GLU A 31 0.696 5.826 2.289 1.00 0.00 C ATOM 378 C GLU A 31 -0.486 5.126 1.651 1.00 0.00 C ATOM 379 O GLU A 31 -1.646 5.484 1.858 1.00 0.00 O ATOM 380 CB GLU A 31 1.216 6.931 1.366 1.00 0.00 C ATOM 381 CG GLU A 31 0.124 7.855 0.851 1.00 0.00 C ATOM 382 CD GLU A 31 0.204 9.243 1.457 1.00 0.00 C ATOM 383 OE1 GLU A 31 0.077 9.359 2.694 1.00 0.00 O ATOM 384 OE2 GLU A 31 0.395 10.213 0.694 1.00 0.00 O ATOM 0 H GLU A 31 2.680 5.117 2.317 1.00 0.00 H new ATOM 0 HA GLU A 31 0.404 6.296 3.228 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.958 7.522 1.902 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.725 6.475 0.517 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.198 7.931 -0.234 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.850 7.420 1.074 1.00 0.00 H new ATOM 391 N GLY A 32 -0.151 4.085 0.903 1.00 0.00 N ATOM 392 CA GLY A 32 -1.133 3.266 0.252 1.00 0.00 C ATOM 393 C GLY A 32 -0.666 1.832 0.191 1.00 0.00 C ATOM 394 O GLY A 32 -0.207 1.282 1.190 1.00 0.00 O ATOM 0 H GLY A 32 0.812 3.794 0.737 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.079 3.324 0.790 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.316 3.639 -0.756 1.00 0.00 H new ATOM 398 N LEU A 33 -0.772 1.227 -0.977 1.00 0.00 N ATOM 399 CA LEU A 33 -0.345 -0.150 -1.158 1.00 0.00 C ATOM 400 C LEU A 33 1.149 -0.228 -1.548 1.00 0.00 C ATOM 401 O LEU A 33 1.788 0.799 -1.765 1.00 0.00 O ATOM 402 CB LEU A 33 -1.222 -0.795 -2.230 1.00 0.00 C ATOM 403 CG LEU A 33 -1.286 -2.314 -2.197 1.00 0.00 C ATOM 404 CD1 LEU A 33 -0.225 -2.883 -3.112 1.00 0.00 C ATOM 405 CD2 LEU A 33 -1.127 -2.833 -0.768 1.00 0.00 C ATOM 0 H LEU A 33 -1.150 1.667 -1.816 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.457 -0.689 -0.217 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.234 -0.404 -2.130 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.856 -0.485 -3.209 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.263 -2.640 -2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.270 -3.972 -3.089 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.397 -2.534 -4.130 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.759 -2.554 -2.777 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.176 -3.922 -0.769 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.164 -2.513 -0.370 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.928 -2.434 -0.145 1.00 0.00 H new ATOM 417 N CYS A 34 1.701 -1.451 -1.634 1.00 0.00 N ATOM 418 CA CYS A 34 3.110 -1.657 -2.001 1.00 0.00 C ATOM 419 C CYS A 34 3.252 -2.796 -3.006 1.00 0.00 C ATOM 420 O CYS A 34 2.260 -3.312 -3.515 1.00 0.00 O ATOM 421 CB CYS A 34 3.971 -1.912 -0.748 1.00 0.00 C ATOM 422 SG CYS A 34 4.658 -3.598 -0.540 1.00 0.00 S ATOM 0 H CYS A 34 1.189 -2.314 -1.453 1.00 0.00 H new ATOM 0 HA CYS A 34 3.472 -0.746 -2.477 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.802 -1.207 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.368 -1.681 0.130 1.00 0.00 H new ATOM 427 N CYS A 35 4.488 -3.185 -3.296 1.00 0.00 N ATOM 428 CA CYS A 35 4.726 -4.261 -4.246 1.00 0.00 C ATOM 429 C CYS A 35 6.060 -4.959 -3.999 1.00 0.00 C ATOM 430 O CYS A 35 6.189 -6.168 -4.192 1.00 0.00 O ATOM 431 CB CYS A 35 4.660 -3.713 -5.686 1.00 0.00 C ATOM 432 SG CYS A 35 5.935 -4.353 -6.831 1.00 0.00 S ATOM 0 H CYS A 35 5.331 -2.776 -2.892 1.00 0.00 H new ATOM 0 HA CYS A 35 3.944 -5.007 -4.107 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.678 -3.942 -6.099 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.744 -2.627 -5.647 1.00 0.00 H new ATOM 437 N ASP A 36 7.048 -4.183 -3.608 1.00 0.00 N ATOM 438 CA ASP A 36 8.387 -4.696 -3.368 1.00 0.00 C ATOM 439 C ASP A 36 8.457 -5.576 -2.130 1.00 0.00 C ATOM 440 O ASP A 36 7.440 -5.881 -1.503 1.00 0.00 O ATOM 441 CB ASP A 36 9.365 -3.529 -3.249 1.00 0.00 C ATOM 442 CG ASP A 36 9.336 -2.853 -1.896 1.00 0.00 C ATOM 443 OD1 ASP A 36 10.009 -3.349 -0.969 1.00 0.00 O ATOM 444 OD2 ASP A 36 8.644 -1.820 -1.766 1.00 0.00 O ATOM 0 H ASP A 36 6.950 -3.181 -3.447 1.00 0.00 H new ATOM 0 HA ASP A 36 8.661 -5.324 -4.216 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.375 -3.890 -3.444 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.135 -2.793 -4.019 1.00 0.00 H new ATOM 449 N GLN A 37 9.675 -5.978 -1.780 1.00 0.00 N ATOM 450 CA GLN A 37 9.893 -6.815 -0.615 1.00 0.00 C ATOM 451 C GLN A 37 9.165 -6.234 0.587 1.00 0.00 C ATOM 452 O GLN A 37 8.880 -6.944 1.551 1.00 0.00 O ATOM 453 CB GLN A 37 11.390 -6.938 -0.320 1.00 0.00 C ATOM 454 CG GLN A 37 12.161 -7.684 -1.397 1.00 0.00 C ATOM 455 CD GLN A 37 11.396 -8.875 -1.941 1.00 0.00 C ATOM 456 OE1 GLN A 37 10.895 -8.845 -3.065 1.00 0.00 O ATOM 457 NE2 GLN A 37 11.303 -9.933 -1.144 1.00 0.00 N ATOM 0 H GLN A 37 10.524 -5.735 -2.290 1.00 0.00 H new ATOM 0 HA GLN A 37 9.498 -7.810 -0.819 1.00 0.00 H new ATOM 0 HB2 GLN A 37 11.813 -5.940 -0.207 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.524 -7.451 0.633 1.00 0.00 H new ATOM 0 HG2 GLN A 37 12.391 -7.000 -2.214 1.00 0.00 H new ATOM 0 HG3 GLN A 37 13.113 -8.024 -0.988 1.00 0.00 H new ATOM 0 HE21 GLN A 37 11.734 -9.915 -0.220 1.00 0.00 H new ATOM 0 HE22 GLN A 37 10.801 -10.764 -1.456 1.00 0.00 H new ATOM 466 N CYS A 38 8.873 -4.931 0.509 1.00 0.00 N ATOM 467 CA CYS A 38 8.174 -4.214 1.569 1.00 0.00 C ATOM 468 C CYS A 38 7.350 -5.164 2.415 1.00 0.00 C ATOM 469 O CYS A 38 7.625 -5.343 3.600 1.00 0.00 O ATOM 470 CB CYS A 38 7.269 -3.106 0.985 1.00 0.00 C ATOM 471 SG CYS A 38 6.673 -3.396 -0.717 1.00 0.00 S ATOM 0 H CYS A 38 9.117 -4.349 -0.292 1.00 0.00 H new ATOM 0 HA CYS A 38 8.928 -3.748 2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.405 -2.984 1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.818 -2.165 1.004 1.00 0.00 H new ATOM 476 N ARG A 39 6.348 -5.766 1.784 1.00 0.00 N ATOM 477 CA ARG A 39 5.447 -6.708 2.454 1.00 0.00 C ATOM 478 C ARG A 39 4.147 -6.003 2.830 1.00 0.00 C ATOM 479 O ARG A 39 3.829 -4.954 2.270 1.00 0.00 O ATOM 480 CB ARG A 39 6.098 -7.327 3.695 1.00 0.00 C ATOM 481 CG ARG A 39 5.584 -8.720 4.022 1.00 0.00 C ATOM 482 CD ARG A 39 6.724 -9.697 4.257 1.00 0.00 C ATOM 483 NE ARG A 39 6.266 -10.924 4.903 1.00 0.00 N ATOM 484 CZ ARG A 39 7.048 -11.702 5.643 1.00 0.00 C ATOM 485 NH1 ARG A 39 8.321 -11.382 5.827 1.00 0.00 N ATOM 486 NH2 ARG A 39 6.558 -12.802 6.199 1.00 0.00 N ATOM 0 H ARG A 39 6.134 -5.618 0.798 1.00 0.00 H new ATOM 0 HA ARG A 39 5.230 -7.520 1.760 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.177 -7.373 3.544 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.923 -6.674 4.550 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.953 -8.676 4.910 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.959 -9.079 3.204 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.194 -9.942 3.305 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.486 -9.224 4.876 1.00 0.00 H new ATOM 0 HE ARG A 39 5.292 -11.199 4.779 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.701 -10.537 5.400 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.920 -11.980 6.396 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.579 -13.052 6.059 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.160 -13.398 6.767 1.00 0.00 H new ATOM 500 N PHE A 40 3.380 -6.578 3.755 1.00 0.00 N ATOM 501 CA PHE A 40 2.110 -5.973 4.146 1.00 0.00 C ATOM 502 C PHE A 40 1.648 -6.424 5.527 1.00 0.00 C ATOM 503 O PHE A 40 2.154 -7.397 6.086 1.00 0.00 O ATOM 504 CB PHE A 40 1.057 -6.292 3.089 1.00 0.00 C ATOM 505 CG PHE A 40 1.586 -6.085 1.704 1.00 0.00 C ATOM 506 CD1 PHE A 40 2.294 -7.090 1.062 1.00 0.00 C ATOM 507 CD2 PHE A 40 1.417 -4.873 1.059 1.00 0.00 C ATOM 508 CE1 PHE A 40 2.816 -6.890 -0.193 1.00 0.00 C ATOM 509 CE2 PHE A 40 1.942 -4.670 -0.192 1.00 0.00 C ATOM 510 CZ PHE A 40 2.642 -5.678 -0.820 1.00 0.00 C ATOM 0 H PHE A 40 3.610 -7.446 4.239 1.00 0.00 H new ATOM 0 HA PHE A 40 2.255 -4.895 4.210 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.728 -7.325 3.203 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.183 -5.660 3.243 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.437 -8.041 1.554 1.00 0.00 H new ATOM 0 HD2 PHE A 40 0.867 -4.080 1.544 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.361 -7.682 -0.686 1.00 0.00 H new ATOM 0 HE2 PHE A 40 1.807 -3.719 -0.686 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.054 -5.516 -1.805 1.00 0.00 H new ATOM 520 N MET A 41 0.690 -5.680 6.072 1.00 0.00 N ATOM 521 CA MET A 41 0.147 -5.950 7.392 1.00 0.00 C ATOM 522 C MET A 41 -0.581 -7.295 7.454 1.00 0.00 C ATOM 523 O MET A 41 0.050 -8.344 7.579 1.00 0.00 O ATOM 524 CB MET A 41 -0.798 -4.817 7.801 1.00 0.00 C ATOM 525 CG MET A 41 -1.438 -5.018 9.165 1.00 0.00 C ATOM 526 SD MET A 41 -0.798 -3.880 10.408 1.00 0.00 S ATOM 527 CE MET A 41 0.357 -4.941 11.274 1.00 0.00 C ATOM 0 H MET A 41 0.271 -4.874 5.608 1.00 0.00 H new ATOM 0 HA MET A 41 0.982 -6.005 8.090 1.00 0.00 H new ATOM 0 HB2 MET A 41 -0.245 -3.878 7.804 1.00 0.00 H new ATOM 0 HB3 MET A 41 -1.583 -4.722 7.051 1.00 0.00 H new ATOM 0 HG2 MET A 41 -2.517 -4.886 9.079 1.00 0.00 H new ATOM 0 HG3 MET A 41 -1.267 -6.043 9.494 1.00 0.00 H new ATOM 0 HE1 MET A 41 0.836 -4.379 12.076 1.00 0.00 H new ATOM 0 HE2 MET A 41 -0.177 -5.792 11.696 1.00 0.00 H new ATOM 0 HE3 MET A 41 1.116 -5.298 10.578 1.00 0.00 H new ATOM 537 N LYS A 42 -1.912 -7.253 7.374 1.00 0.00 N ATOM 538 CA LYS A 42 -2.734 -8.454 7.433 1.00 0.00 C ATOM 539 C LYS A 42 -4.130 -8.099 7.919 1.00 0.00 C ATOM 540 O LYS A 42 -5.105 -8.793 7.631 1.00 0.00 O ATOM 541 CB LYS A 42 -2.107 -9.502 8.355 1.00 0.00 C ATOM 542 CG LYS A 42 -1.459 -10.655 7.607 1.00 0.00 C ATOM 543 CD LYS A 42 -2.413 -11.264 6.591 1.00 0.00 C ATOM 544 CE LYS A 42 -1.876 -12.573 6.038 1.00 0.00 C ATOM 545 NZ LYS A 42 -0.909 -13.215 6.969 1.00 0.00 N ATOM 0 H LYS A 42 -2.444 -6.389 7.267 1.00 0.00 H new ATOM 0 HA LYS A 42 -2.797 -8.878 6.431 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.358 -9.020 8.984 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.876 -9.896 9.020 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.561 -10.302 7.099 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.144 -11.420 8.317 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.383 -11.436 7.058 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.573 -10.561 5.774 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.705 -13.255 5.850 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.390 -12.390 5.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.657 -14.159 6.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.052 -12.630 7.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.341 -13.306 7.910 1.00 0.00 H new ATOM 559 N GLU A 43 -4.207 -6.995 8.648 1.00 0.00 N ATOM 560 CA GLU A 43 -5.469 -6.499 9.179 1.00 0.00 C ATOM 561 C GLU A 43 -5.744 -5.101 8.640 1.00 0.00 C ATOM 562 O GLU A 43 -4.895 -4.218 8.747 1.00 0.00 O ATOM 563 CB GLU A 43 -5.438 -6.474 10.708 1.00 0.00 C ATOM 564 CG GLU A 43 -6.702 -5.903 11.329 1.00 0.00 C ATOM 565 CD GLU A 43 -6.440 -5.212 12.653 1.00 0.00 C ATOM 566 OE1 GLU A 43 -5.695 -4.210 12.663 1.00 0.00 O ATOM 567 OE2 GLU A 43 -6.982 -5.673 13.680 1.00 0.00 O ATOM 0 H GLU A 43 -3.400 -6.419 8.888 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.267 -7.170 8.861 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.287 -7.488 11.077 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.582 -5.884 11.037 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.154 -5.193 10.636 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.424 -6.706 11.479 1.00 0.00 H new ATOM 574 N GLY A 44 -6.929 -4.928 8.052 1.00 0.00 N ATOM 575 CA GLY A 44 -7.333 -3.653 7.473 1.00 0.00 C ATOM 576 C GLY A 44 -6.418 -2.503 7.802 1.00 0.00 C ATOM 577 O GLY A 44 -6.743 -1.658 8.635 1.00 0.00 O ATOM 0 H GLY A 44 -7.629 -5.665 7.966 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.387 -3.760 6.390 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.338 -3.413 7.820 1.00 0.00 H new ATOM 581 N THR A 45 -5.272 -2.463 7.137 1.00 0.00 N ATOM 582 CA THR A 45 -4.318 -1.396 7.362 1.00 0.00 C ATOM 583 C THR A 45 -4.566 -0.249 6.396 1.00 0.00 C ATOM 584 O THR A 45 -5.086 0.799 6.779 1.00 0.00 O ATOM 585 CB THR A 45 -2.899 -1.926 7.224 1.00 0.00 C ATOM 586 OG1 THR A 45 -2.783 -3.196 7.840 1.00 0.00 O ATOM 587 CG2 THR A 45 -1.867 -1.017 7.845 1.00 0.00 C ATOM 0 H THR A 45 -4.985 -3.153 6.443 1.00 0.00 H new ATOM 0 HA THR A 45 -4.446 -1.016 8.376 1.00 0.00 H new ATOM 0 HB THR A 45 -2.708 -1.988 6.153 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.532 -3.330 8.458 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.875 -1.450 7.714 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.904 -0.041 7.362 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.075 -0.903 8.909 1.00 0.00 H new ATOM 595 N ILE A 46 -4.208 -0.460 5.143 1.00 0.00 N ATOM 596 CA ILE A 46 -4.409 0.551 4.116 1.00 0.00 C ATOM 597 C ILE A 46 -3.817 0.120 2.766 1.00 0.00 C ATOM 598 O ILE A 46 -2.615 0.243 2.526 1.00 0.00 O ATOM 599 CB ILE A 46 -3.848 1.929 4.579 1.00 0.00 C ATOM 600 CG1 ILE A 46 -4.998 2.920 4.763 1.00 0.00 C ATOM 601 CG2 ILE A 46 -2.812 2.501 3.616 1.00 0.00 C ATOM 602 CD1 ILE A 46 -5.206 3.342 6.201 1.00 0.00 C ATOM 0 H ILE A 46 -3.776 -1.322 4.810 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.483 0.662 3.965 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.339 1.766 5.529 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.805 3.805 4.157 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -5.918 2.471 4.388 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.458 3.461 3.991 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.972 1.811 3.533 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.265 2.640 2.634 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -6.037 4.045 6.257 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -5.430 2.465 6.809 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.300 3.820 6.574 1.00 0.00 H new ATOM 614 N CYS A 47 -4.681 -0.381 1.884 1.00 0.00 N ATOM 615 CA CYS A 47 -4.266 -0.814 0.554 1.00 0.00 C ATOM 616 C CYS A 47 -4.489 0.301 -0.470 1.00 0.00 C ATOM 617 O CYS A 47 -4.466 0.067 -1.678 1.00 0.00 O ATOM 618 CB CYS A 47 -5.029 -2.066 0.143 1.00 0.00 C ATOM 619 SG CYS A 47 -4.447 -2.784 -1.419 1.00 0.00 S ATOM 0 H CYS A 47 -5.677 -0.497 2.070 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.202 -1.046 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.940 -2.812 0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.088 -1.824 0.051 1.00 0.00 H new ATOM 624 N ARG A 48 -4.715 1.511 0.042 1.00 0.00 N ATOM 625 CA ARG A 48 -4.961 2.702 -0.783 1.00 0.00 C ATOM 626 C ARG A 48 -4.466 2.555 -2.219 1.00 0.00 C ATOM 627 O ARG A 48 -3.267 2.431 -2.467 1.00 0.00 O ATOM 628 CB ARG A 48 -4.295 3.929 -0.165 1.00 0.00 C ATOM 629 CG ARG A 48 -4.467 4.044 1.341 1.00 0.00 C ATOM 630 CD ARG A 48 -5.078 5.381 1.729 1.00 0.00 C ATOM 631 NE ARG A 48 -4.068 6.429 1.854 1.00 0.00 N ATOM 632 CZ ARG A 48 -4.289 7.596 2.452 1.00 0.00 C ATOM 633 NH1 ARG A 48 -5.478 7.861 2.974 1.00 0.00 N ATOM 634 NH2 ARG A 48 -3.320 8.498 2.528 1.00 0.00 N ATOM 0 H ARG A 48 -4.733 1.697 1.045 1.00 0.00 H new ATOM 0 HA ARG A 48 -6.044 2.822 -0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -3.230 3.905 -0.396 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -4.703 4.824 -0.635 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -5.103 3.234 1.699 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.499 3.929 1.829 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -5.814 5.674 0.980 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.610 5.276 2.675 1.00 0.00 H new ATOM 0 HE ARG A 48 -3.143 6.256 1.461 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -6.225 7.169 2.917 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -5.646 8.757 3.432 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -2.404 8.297 2.127 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -3.491 9.393 2.987 1.00 0.00 H new ATOM 648 N ARG A 49 -5.403 2.609 -3.161 1.00 0.00 N ATOM 649 CA ARG A 49 -5.074 2.523 -4.580 1.00 0.00 C ATOM 650 C ARG A 49 -6.302 2.805 -5.440 1.00 0.00 C ATOM 651 O ARG A 49 -6.433 2.277 -6.544 1.00 0.00 O ATOM 652 CB ARG A 49 -4.497 1.152 -4.921 1.00 0.00 C ATOM 653 CG ARG A 49 -5.419 0.006 -4.567 1.00 0.00 C ATOM 654 CD ARG A 49 -6.543 -0.144 -5.580 1.00 0.00 C ATOM 655 NE ARG A 49 -6.052 -0.091 -6.954 1.00 0.00 N ATOM 656 CZ ARG A 49 -5.524 -1.134 -7.587 1.00 0.00 C ATOM 657 NH1 ARG A 49 -5.425 -2.305 -6.973 1.00 0.00 N ATOM 658 NH2 ARG A 49 -5.097 -1.007 -8.836 1.00 0.00 N ATOM 0 H ARG A 49 -6.399 2.712 -2.966 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.320 3.280 -4.794 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.276 1.114 -5.988 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.551 1.023 -4.395 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.846 -0.920 -4.519 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -5.842 0.172 -3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -7.056 -1.091 -5.415 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -7.277 0.647 -5.427 1.00 0.00 H new ATOM 0 HE ARG A 49 -6.118 0.795 -7.456 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.754 -2.407 -6.013 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -5.020 -3.104 -7.461 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.173 -0.108 -9.312 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.692 -1.808 -9.320 1.00 0.00 H new ATOM 756 N ASP A 56 -8.366 5.462 -1.437 1.00 0.00 N ATOM 757 CA ASP A 56 -8.552 4.734 -0.188 1.00 0.00 C ATOM 758 C ASP A 56 -8.516 3.225 -0.418 1.00 0.00 C ATOM 759 O ASP A 56 -8.598 2.756 -1.554 1.00 0.00 O ATOM 760 CB ASP A 56 -9.878 5.131 0.462 1.00 0.00 C ATOM 761 CG ASP A 56 -9.785 6.448 1.209 1.00 0.00 C ATOM 762 OD1 ASP A 56 -9.719 7.503 0.544 1.00 0.00 O ATOM 763 OD2 ASP A 56 -9.779 6.423 2.457 1.00 0.00 O ATOM 0 HA ASP A 56 -7.731 4.997 0.480 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.648 5.206 -0.306 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.191 4.347 1.151 1.00 0.00 H new ATOM 768 N ASP A 57 -8.394 2.474 0.674 1.00 0.00 N ATOM 769 CA ASP A 57 -8.347 1.015 0.617 1.00 0.00 C ATOM 770 C ASP A 57 -7.722 0.454 1.891 1.00 0.00 C ATOM 771 O ASP A 57 -6.868 1.096 2.503 1.00 0.00 O ATOM 772 CB ASP A 57 -7.554 0.545 -0.604 1.00 0.00 C ATOM 773 CG ASP A 57 -8.427 -0.163 -1.622 1.00 0.00 C ATOM 774 OD1 ASP A 57 -9.181 0.528 -2.340 1.00 0.00 O ATOM 775 OD2 ASP A 57 -8.357 -1.407 -1.702 1.00 0.00 O ATOM 0 H ASP A 57 -8.325 2.856 1.617 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.369 0.646 0.530 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.074 1.403 -1.075 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.759 -0.127 -0.281 1.00 0.00 H new ATOM 780 N TYR A 58 -8.150 -0.745 2.287 1.00 0.00 N ATOM 781 CA TYR A 58 -7.631 -1.388 3.496 1.00 0.00 C ATOM 782 C TYR A 58 -6.705 -2.559 3.163 1.00 0.00 C ATOM 783 O TYR A 58 -6.651 -3.015 2.021 1.00 0.00 O ATOM 784 CB TYR A 58 -8.786 -1.869 4.376 1.00 0.00 C ATOM 785 CG TYR A 58 -9.399 -0.775 5.222 1.00 0.00 C ATOM 786 CD1 TYR A 58 -8.684 -0.195 6.263 1.00 0.00 C ATOM 787 CD2 TYR A 58 -10.689 -0.322 4.980 1.00 0.00 C ATOM 788 CE1 TYR A 58 -9.239 0.806 7.039 1.00 0.00 C ATOM 789 CE2 TYR A 58 -11.251 0.679 5.752 1.00 0.00 C ATOM 790 CZ TYR A 58 -10.522 1.238 6.780 1.00 0.00 C ATOM 791 OH TYR A 58 -11.077 2.235 7.550 1.00 0.00 O ATOM 0 H TYR A 58 -8.854 -1.291 1.789 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.047 -0.645 4.039 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.559 -2.302 3.741 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.427 -2.664 5.029 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -7.679 -0.531 6.469 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -11.263 -0.758 4.176 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -8.670 1.247 7.844 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.255 1.021 5.550 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.986 2.423 7.236 1.00 0.00 H new ATOM 801 N CYS A 59 -5.973 -3.033 4.173 1.00 0.00 N ATOM 802 CA CYS A 59 -5.032 -4.144 3.999 1.00 0.00 C ATOM 803 C CYS A 59 -5.404 -5.354 4.860 1.00 0.00 C ATOM 804 O CYS A 59 -5.538 -5.245 6.079 1.00 0.00 O ATOM 805 CB CYS A 59 -3.615 -3.688 4.347 1.00 0.00 C ATOM 806 SG CYS A 59 -2.816 -2.671 3.056 1.00 0.00 S ATOM 0 H CYS A 59 -6.013 -2.664 5.123 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.081 -4.450 2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.647 -3.117 5.275 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.998 -4.567 4.534 1.00 0.00 H new ATOM 811 N ASN A 60 -5.550 -6.513 4.214 1.00 0.00 N ATOM 812 CA ASN A 60 -5.884 -7.766 4.898 1.00 0.00 C ATOM 813 C ASN A 60 -5.036 -8.888 4.311 1.00 0.00 C ATOM 814 O ASN A 60 -3.991 -9.242 4.846 1.00 0.00 O ATOM 815 CB ASN A 60 -7.380 -8.085 4.757 1.00 0.00 C ATOM 816 CG ASN A 60 -8.243 -6.846 4.858 1.00 0.00 C ATOM 817 OD1 ASN A 60 -7.848 -5.923 5.721 1.00 0.00 O flip ATOM 818 ND2 ASN A 60 -9.253 -6.719 4.165 1.00 0.00 N flip ATOM 0 H ASN A 60 -5.441 -6.610 3.205 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.670 -7.665 5.962 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -7.557 -8.571 3.798 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -7.673 -8.793 5.532 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -9.520 -7.456 3.513 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -9.823 -5.876 4.243 1.00 0.00 H new ATOM 825 N GLY A 61 -5.457 -9.385 3.166 1.00 0.00 N ATOM 826 CA GLY A 61 -4.693 -10.401 2.466 1.00 0.00 C ATOM 827 C GLY A 61 -3.853 -9.735 1.399 1.00 0.00 C ATOM 828 O GLY A 61 -3.511 -10.329 0.377 1.00 0.00 O ATOM 0 H GLY A 61 -6.320 -9.104 2.701 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -4.055 -10.941 3.165 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -5.363 -11.133 2.016 1.00 0.00 H new ATOM 832 N ILE A 62 -3.569 -8.461 1.656 1.00 0.00 N ATOM 833 CA ILE A 62 -2.812 -7.598 0.763 1.00 0.00 C ATOM 834 C ILE A 62 -1.346 -7.993 0.594 1.00 0.00 C ATOM 835 O ILE A 62 -0.484 -7.560 1.357 1.00 0.00 O ATOM 836 CB ILE A 62 -2.871 -6.147 1.275 1.00 0.00 C ATOM 837 CG1 ILE A 62 -2.670 -6.051 2.801 1.00 0.00 C ATOM 838 CG2 ILE A 62 -4.211 -5.531 0.914 1.00 0.00 C ATOM 839 CD1 ILE A 62 -1.994 -7.232 3.484 1.00 0.00 C ATOM 0 H ILE A 62 -3.867 -7.992 2.511 1.00 0.00 H new ATOM 0 HA ILE A 62 -3.281 -7.704 -0.215 1.00 0.00 H new ATOM 0 HB ILE A 62 -2.055 -5.605 0.796 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -2.082 -5.157 3.010 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.647 -5.906 3.263 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.249 -4.504 1.278 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.334 -5.537 -0.169 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.013 -6.109 1.374 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.914 -7.037 4.553 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.586 -8.133 3.323 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.997 -7.373 3.066 1.00 0.00 H new ATOM 851 N SER A 63 -1.059 -8.769 -0.439 1.00 0.00 N ATOM 852 CA SER A 63 0.311 -9.162 -0.728 1.00 0.00 C ATOM 853 C SER A 63 0.843 -8.293 -1.855 1.00 0.00 C ATOM 854 O SER A 63 1.606 -8.738 -2.712 1.00 0.00 O ATOM 855 CB SER A 63 0.379 -10.632 -1.105 1.00 0.00 C ATOM 856 OG SER A 63 0.008 -10.835 -2.457 1.00 0.00 O ATOM 0 H SER A 63 -1.753 -9.138 -1.089 1.00 0.00 H new ATOM 0 HA SER A 63 0.926 -9.021 0.161 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.391 -11.004 -0.944 1.00 0.00 H new ATOM 0 HB3 SER A 63 -0.280 -11.207 -0.455 1.00 0.00 H new ATOM 0 HG SER A 63 0.676 -10.425 -3.045 1.00 0.00 H new ATOM 862 N ALA A 64 0.385 -7.049 -1.831 1.00 0.00 N ATOM 863 CA ALA A 64 0.725 -6.036 -2.817 1.00 0.00 C ATOM 864 C ALA A 64 -0.478 -5.762 -3.707 1.00 0.00 C ATOM 865 O ALA A 64 -0.353 -5.284 -4.835 1.00 0.00 O ATOM 866 CB ALA A 64 1.945 -6.403 -3.639 1.00 0.00 C ATOM 0 H ALA A 64 -0.249 -6.709 -1.107 1.00 0.00 H new ATOM 0 HA ALA A 64 0.989 -5.126 -2.278 1.00 0.00 H new ATOM 0 HB1 ALA A 64 2.151 -5.610 -4.358 1.00 0.00 H new ATOM 0 HB2 ALA A 64 2.804 -6.527 -2.980 1.00 0.00 H new ATOM 0 HB3 ALA A 64 1.758 -7.336 -4.171 1.00 0.00 H new ATOM 872 N GLY A 65 -1.648 -6.062 -3.157 1.00 0.00 N ATOM 873 CA GLY A 65 -2.905 -5.848 -3.839 1.00 0.00 C ATOM 874 C GLY A 65 -3.975 -5.500 -2.831 1.00 0.00 C ATOM 875 O GLY A 65 -3.668 -5.368 -1.650 1.00 0.00 O ATOM 0 H GLY A 65 -1.745 -6.461 -2.223 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -2.803 -5.044 -4.568 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -3.188 -6.744 -4.391 1.00 0.00 H new ATOM 879 N CYS A 66 -5.219 -5.351 -3.265 1.00 0.00 N ATOM 880 CA CYS A 66 -6.294 -5.014 -2.335 1.00 0.00 C ATOM 881 C CYS A 66 -7.325 -6.132 -2.238 1.00 0.00 C ATOM 882 O CYS A 66 -7.806 -6.642 -3.251 1.00 0.00 O ATOM 883 CB CYS A 66 -6.981 -3.714 -2.747 1.00 0.00 C ATOM 884 SG CYS A 66 -5.886 -2.269 -2.743 1.00 0.00 S ATOM 0 H CYS A 66 -5.508 -5.455 -4.237 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.839 -4.882 -1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.400 -3.837 -3.746 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.816 -3.526 -2.072 1.00 0.00 H new ATOM 889 N PRO A 67 -7.681 -6.519 -1.004 1.00 0.00 N ATOM 890 CA PRO A 67 -8.665 -7.573 -0.746 1.00 0.00 C ATOM 891 C PRO A 67 -9.948 -7.368 -1.543 1.00 0.00 C ATOM 892 O PRO A 67 -10.007 -6.525 -2.438 1.00 0.00 O ATOM 893 CB PRO A 67 -8.947 -7.449 0.763 1.00 0.00 C ATOM 894 CG PRO A 67 -8.291 -6.175 1.195 1.00 0.00 C ATOM 895 CD PRO A 67 -7.159 -5.956 0.243 1.00 0.00 C ATOM 0 HA PRO A 67 -8.294 -8.555 -1.041 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -10.019 -7.424 0.960 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -8.543 -8.302 1.308 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -8.994 -5.343 1.164 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -7.930 -6.249 2.221 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -6.914 -4.899 0.140 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -6.251 -6.463 0.569 1.00 0.00 H new ATOM 903 N ARG A 68 -10.976 -8.140 -1.207 1.00 0.00 N ATOM 904 CA ARG A 68 -12.262 -8.039 -1.887 1.00 0.00 C ATOM 905 C ARG A 68 -13.310 -7.407 -0.976 1.00 0.00 C ATOM 906 O ARG A 68 -14.494 -7.362 -1.312 1.00 0.00 O ATOM 907 CB ARG A 68 -12.732 -9.421 -2.342 1.00 0.00 C ATOM 908 CG ARG A 68 -11.660 -10.221 -3.064 1.00 0.00 C ATOM 909 CD ARG A 68 -11.851 -11.715 -2.863 1.00 0.00 C ATOM 910 NE ARG A 68 -12.509 -12.341 -4.006 1.00 0.00 N ATOM 911 CZ ARG A 68 -13.828 -12.384 -4.163 1.00 0.00 C ATOM 912 NH1 ARG A 68 -14.625 -11.840 -3.253 1.00 0.00 N ATOM 913 NH2 ARG A 68 -14.351 -12.971 -5.230 1.00 0.00 N ATOM 0 H ARG A 68 -10.944 -8.842 -0.468 1.00 0.00 H new ATOM 0 HA ARG A 68 -12.134 -7.401 -2.761 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -13.071 -9.985 -1.473 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -13.592 -9.304 -3.001 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -11.687 -9.990 -4.129 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -10.676 -9.926 -2.698 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -10.881 -12.186 -2.700 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -12.444 -11.887 -1.965 1.00 0.00 H new ATOM 0 HE ARG A 68 -11.924 -12.769 -4.724 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -14.226 -11.387 -2.431 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -15.637 -11.874 -3.376 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -13.741 -13.390 -5.932 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -15.363 -13.003 -5.349 1.00 0.00 H new ATOM 927 N ASN A 69 -12.868 -6.917 0.179 1.00 0.00 N ATOM 928 CA ASN A 69 -13.767 -6.287 1.138 1.00 0.00 C ATOM 929 C ASN A 69 -14.148 -4.882 0.683 1.00 0.00 C ATOM 930 O ASN A 69 -13.369 -4.202 0.015 1.00 0.00 O ATOM 931 CB ASN A 69 -13.110 -6.225 2.518 1.00 0.00 C ATOM 932 CG ASN A 69 -12.735 -7.596 3.043 1.00 0.00 C ATOM 933 OD1 ASN A 69 -11.889 -8.283 2.472 1.00 0.00 O ATOM 934 ND2 ASN A 69 -13.367 -8.003 4.138 1.00 0.00 N ATOM 0 H ASN A 69 -11.892 -6.945 0.473 1.00 0.00 H new ATOM 0 HA ASN A 69 -14.673 -6.890 1.200 1.00 0.00 H new ATOM 0 HB2 ASN A 69 -12.216 -5.603 2.464 1.00 0.00 H new ATOM 0 HB3 ASN A 69 -13.791 -5.744 3.220 1.00 0.00 H new ATOM 0 HD21 ASN A 69 -13.157 -8.918 4.538 1.00 0.00 H new ATOM 0 HD22 ASN A 69 -14.062 -7.401 4.579 1.00 0.00 H new ATOM 941 N PRO A 70 -15.358 -4.429 1.043 1.00 0.00 N ATOM 942 CA PRO A 70 -15.846 -3.097 0.673 1.00 0.00 C ATOM 943 C PRO A 70 -14.898 -1.991 1.123 1.00 0.00 C ATOM 944 O PRO A 70 -14.737 -1.746 2.318 1.00 0.00 O ATOM 945 CB PRO A 70 -17.186 -2.987 1.409 1.00 0.00 C ATOM 946 CG PRO A 70 -17.609 -4.396 1.645 1.00 0.00 C ATOM 947 CD PRO A 70 -16.342 -5.180 1.840 1.00 0.00 C ATOM 0 HA PRO A 70 -15.931 -2.980 -0.407 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -17.078 -2.444 2.348 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -17.922 -2.448 0.812 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -18.252 -4.469 2.522 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -18.179 -4.779 0.799 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -16.056 -5.229 2.891 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -16.445 -6.207 1.489 1.00 0.00 H new ATOM 955 N PHE A 71 -14.270 -1.328 0.157 1.00 0.00 N ATOM 956 CA PHE A 71 -13.336 -0.249 0.453 1.00 0.00 C ATOM 957 C PHE A 71 -13.903 1.093 -0.011 1.00 0.00 C ATOM 958 O PHE A 71 -15.111 1.317 0.063 1.00 0.00 O ATOM 959 CB PHE A 71 -11.990 -0.523 -0.219 1.00 0.00 C ATOM 960 CG PHE A 71 -11.583 -1.966 -0.172 1.00 0.00 C ATOM 961 CD1 PHE A 71 -11.298 -2.579 1.037 1.00 0.00 C ATOM 962 CD2 PHE A 71 -11.488 -2.710 -1.337 1.00 0.00 C ATOM 963 CE1 PHE A 71 -10.926 -3.909 1.083 1.00 0.00 C ATOM 964 CE2 PHE A 71 -11.117 -4.040 -1.297 1.00 0.00 C ATOM 965 CZ PHE A 71 -10.836 -4.640 -0.085 1.00 0.00 C ATOM 0 H PHE A 71 -14.391 -1.520 -0.837 1.00 0.00 H new ATOM 0 HA PHE A 71 -13.186 -0.201 1.532 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -12.039 -0.201 -1.259 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -11.221 0.079 0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -11.367 -2.012 1.953 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -11.706 -2.245 -2.287 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.706 -4.376 2.031 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -11.047 -4.610 -2.212 1.00 0.00 H new ATOM 0 HZ PHE A 71 -10.546 -5.680 -0.051 1.00 0.00 H new ATOM 975 N HIS A 72 -13.033 1.983 -0.488 1.00 0.00 N ATOM 976 CA HIS A 72 -13.467 3.293 -0.959 1.00 0.00 C ATOM 977 C HIS A 72 -14.824 3.200 -1.649 1.00 0.00 C ATOM 978 O HIS A 72 -15.002 2.427 -2.590 1.00 0.00 O ATOM 979 CB HIS A 72 -12.435 3.883 -1.920 1.00 0.00 C ATOM 980 CG HIS A 72 -12.819 5.226 -2.457 1.00 0.00 C ATOM 981 ND1 HIS A 72 -13.538 6.150 -1.730 1.00 0.00 N ATOM 982 CD2 HIS A 72 -12.580 5.801 -3.660 1.00 0.00 C ATOM 983 CE1 HIS A 72 -13.727 7.234 -2.461 1.00 0.00 C ATOM 984 NE2 HIS A 72 -13.155 7.048 -3.636 1.00 0.00 N ATOM 0 H HIS A 72 -12.029 1.820 -0.557 1.00 0.00 H new ATOM 0 HA HIS A 72 -13.562 3.948 -0.093 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -11.477 3.966 -1.406 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -12.291 3.195 -2.753 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -12.038 5.361 -4.484 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -14.259 8.121 -2.150 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -13.142 7.721 -4.402 1.00 0.00 H new ATOM 993 N ALA A 73 -15.779 3.992 -1.173 1.00 0.00 N ATOM 994 CA ALA A 73 -17.121 3.998 -1.742 1.00 0.00 C ATOM 995 C ALA A 73 -17.979 5.091 -1.113 1.00 0.00 C ATOM 996 O ALA A 73 -17.720 5.446 0.056 1.00 0.00 O ATOM 997 CB ALA A 73 -17.777 2.638 -1.559 1.00 0.00 C ATOM 998 OXT ALA A 73 -18.902 5.583 -1.795 1.00 0.00 O ATOM 0 H ALA A 73 -15.648 4.638 -0.395 1.00 0.00 H new ATOM 0 HA ALA A 73 -17.036 4.208 -2.808 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -18.779 2.656 -1.988 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -17.181 1.876 -2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -17.842 2.406 -0.496 1.00 0.00 H new