USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 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 1 SER N :NH3+ 146:sc=-0.00153 (180deg=-0.847) USER MOD Set 1.2: A 24 LYS NZ :NH3+ 178:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.0913 K(o=-0.091,f=-1) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.631 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0129 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -50:sc= 0.151 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.921 -5.492 0.022 1.00 0.00 N ATOM 2 CA SER A 1 -7.815 -4.304 0.119 1.00 0.00 C ATOM 3 C SER A 1 -7.062 -3.147 0.775 1.00 0.00 C ATOM 4 O SER A 1 -6.325 -3.341 1.719 1.00 0.00 O ATOM 5 CB SER A 1 -9.045 -4.653 0.956 1.00 0.00 C ATOM 6 OG SER A 1 -9.605 -3.461 1.489 1.00 0.00 O ATOM 0 H1 SER A 1 -7.482 -6.359 0.141 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.459 -5.504 -0.910 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.197 -5.443 0.767 1.00 0.00 H new ATOM 0 HA SER A 1 -8.131 -4.009 -0.882 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.782 -5.171 0.342 1.00 0.00 H new ATOM 0 HB3 SER A 1 -8.769 -5.331 1.763 1.00 0.00 H new ATOM 0 HG SER A 1 -10.395 -3.682 2.025 1.00 0.00 H new ATOM 14 N PRO A 2 -7.285 -1.978 0.239 1.00 0.00 N ATOM 15 CA PRO A 2 -6.664 -0.734 0.703 1.00 0.00 C ATOM 16 C PRO A 2 -7.242 -0.227 2.002 1.00 0.00 C ATOM 17 O PRO A 2 -8.436 -0.151 2.214 1.00 0.00 O ATOM 18 CB PRO A 2 -6.817 0.212 -0.478 1.00 0.00 C ATOM 19 CG PRO A 2 -7.890 -0.399 -1.411 1.00 0.00 C ATOM 20 CD PRO A 2 -8.203 -1.789 -0.894 1.00 0.00 C ATOM 0 HA PRO A 2 -5.615 -0.860 0.972 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.118 1.204 -0.141 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.870 0.328 -1.004 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.788 0.219 -1.419 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.525 -0.444 -2.437 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.243 -1.870 -0.579 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.043 -2.544 -1.664 1.00 0.00 H new ATOM 28 N CYS A 3 -6.343 0.078 2.887 1.00 0.00 N ATOM 29 CA CYS A 3 -6.709 0.548 4.233 1.00 0.00 C ATOM 30 C CYS A 3 -7.308 1.952 4.175 1.00 0.00 C ATOM 31 O CYS A 3 -7.745 2.415 3.139 1.00 0.00 O ATOM 32 CB CYS A 3 -5.454 0.518 5.113 1.00 0.00 C ATOM 33 SG CYS A 3 -4.028 1.274 4.268 1.00 0.00 S ATOM 0 H CYS A 3 -5.338 0.017 2.722 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.470 -0.106 4.659 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.649 1.048 6.045 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.218 -0.513 5.376 1.00 0.00 H new ATOM 38 N GLN A 4 -7.359 2.616 5.294 1.00 0.00 N ATOM 39 CA GLN A 4 -7.957 3.975 5.343 1.00 0.00 C ATOM 40 C GLN A 4 -6.919 5.040 4.963 1.00 0.00 C ATOM 41 O GLN A 4 -7.019 6.187 5.349 1.00 0.00 O ATOM 42 CB GLN A 4 -8.456 4.224 6.763 1.00 0.00 C ATOM 43 CG GLN A 4 -8.992 5.641 6.864 1.00 0.00 C ATOM 44 CD GLN A 4 -10.332 5.633 7.604 1.00 0.00 C ATOM 45 OE1 GLN A 4 -10.569 4.787 8.442 1.00 0.00 O ATOM 46 NE2 GLN A 4 -11.224 6.545 7.327 1.00 0.00 N ATOM 0 H GLN A 4 -7.007 2.270 6.187 1.00 0.00 H new ATOM 0 HA GLN A 4 -8.780 4.038 4.631 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.238 3.508 7.017 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.645 4.078 7.477 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.278 6.274 7.391 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -9.118 6.065 5.868 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -11.025 7.256 6.623 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -12.120 6.547 7.815 1.00 0.00 H new ATOM 55 N LYS A 5 -5.923 4.670 4.214 1.00 0.00 N ATOM 56 CA LYS A 5 -4.879 5.659 3.813 1.00 0.00 C ATOM 57 C LYS A 5 -4.315 5.280 2.446 1.00 0.00 C ATOM 58 O LYS A 5 -3.286 5.769 2.024 1.00 0.00 O ATOM 59 CB LYS A 5 -3.751 5.607 4.826 1.00 0.00 C ATOM 60 CG LYS A 5 -3.804 6.845 5.719 1.00 0.00 C ATOM 61 CD LYS A 5 -2.381 7.321 6.016 1.00 0.00 C ATOM 62 CE LYS A 5 -2.253 8.800 5.651 1.00 0.00 C ATOM 63 NZ LYS A 5 -2.517 9.633 6.857 1.00 0.00 N ATOM 0 H LYS A 5 -5.783 3.724 3.859 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.316 6.657 3.770 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.835 4.705 5.433 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.791 5.558 4.313 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.369 7.637 5.227 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.323 6.614 6.649 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.150 7.174 7.071 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.662 6.731 5.447 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.254 9.005 5.265 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.959 9.053 4.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.430 10.639 6.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.478 9.444 7.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.827 9.398 7.599 1.00 0.00 H new ATOM 77 N CYS A 6 -4.963 4.382 1.778 1.00 0.00 N ATOM 78 CA CYS A 6 -4.474 3.909 0.465 1.00 0.00 C ATOM 79 C CYS A 6 -5.392 4.383 -0.658 1.00 0.00 C ATOM 80 O CYS A 6 -4.956 4.637 -1.764 1.00 0.00 O ATOM 81 CB CYS A 6 -4.514 2.396 0.509 1.00 0.00 C ATOM 82 SG CYS A 6 -2.841 1.756 0.562 1.00 0.00 S ATOM 0 H CYS A 6 -5.830 3.946 2.093 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.472 4.294 0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.071 2.062 1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.035 2.010 -0.367 1.00 0.00 H new ATOM 87 N THR A 7 -6.665 4.467 -0.398 1.00 0.00 N ATOM 88 CA THR A 7 -7.607 4.883 -1.474 1.00 0.00 C ATOM 89 C THR A 7 -7.097 6.141 -2.147 1.00 0.00 C ATOM 90 O THR A 7 -6.423 6.083 -3.156 1.00 0.00 O ATOM 91 CB THR A 7 -9.000 5.123 -0.888 1.00 0.00 C ATOM 92 OG1 THR A 7 -9.550 3.884 -0.460 1.00 0.00 O ATOM 93 CG2 THR A 7 -9.905 5.743 -1.953 1.00 0.00 C ATOM 0 H THR A 7 -7.093 4.267 0.506 1.00 0.00 H new ATOM 0 HA THR A 7 -7.673 4.088 -2.217 1.00 0.00 H new ATOM 0 HB THR A 7 -8.925 5.802 -0.039 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.442 4.035 -0.083 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.897 5.913 -1.534 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.482 6.692 -2.282 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.982 5.066 -2.804 1.00 0.00 H new ATOM 101 N SER A 8 -7.379 7.276 -1.598 1.00 0.00 N ATOM 102 CA SER A 8 -6.864 8.514 -2.216 1.00 0.00 C ATOM 103 C SER A 8 -5.500 8.791 -1.601 1.00 0.00 C ATOM 104 O SER A 8 -5.069 9.923 -1.505 1.00 0.00 O ATOM 105 CB SER A 8 -7.810 9.680 -1.921 1.00 0.00 C ATOM 106 OG SER A 8 -7.776 9.973 -0.530 1.00 0.00 O ATOM 0 H SER A 8 -7.939 7.402 -0.755 1.00 0.00 H new ATOM 0 HA SER A 8 -6.789 8.402 -3.298 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.515 10.557 -2.496 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.825 9.426 -2.226 1.00 0.00 H new ATOM 0 HG SER A 8 -8.380 10.721 -0.338 1.00 0.00 H new ATOM 112 N GLY A 9 -4.815 7.762 -1.155 1.00 0.00 N ATOM 113 CA GLY A 9 -3.488 8.009 -0.524 1.00 0.00 C ATOM 114 C GLY A 9 -2.528 6.829 -0.713 1.00 0.00 C ATOM 115 O GLY A 9 -1.582 6.686 0.036 1.00 0.00 O ATOM 0 H GLY A 9 -5.112 6.787 -1.201 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.045 8.908 -0.953 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.624 8.198 0.541 1.00 0.00 H new ATOM 119 N CYS A 10 -2.723 5.987 -1.694 1.00 0.00 N ATOM 120 CA CYS A 10 -1.757 4.861 -1.861 1.00 0.00 C ATOM 121 C CYS A 10 -0.361 5.453 -2.016 1.00 0.00 C ATOM 122 O CYS A 10 -0.022 6.009 -3.042 1.00 0.00 O ATOM 123 CB CYS A 10 -2.085 4.024 -3.097 1.00 0.00 C ATOM 124 SG CYS A 10 -1.068 2.521 -3.068 1.00 0.00 S ATOM 0 H CYS A 10 -3.486 6.026 -2.369 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.816 4.211 -0.988 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.143 3.764 -3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.888 4.596 -4.004 1.00 0.00 H new ATOM 129 N LYS A 11 0.442 5.367 -0.998 1.00 0.00 N ATOM 130 CA LYS A 11 1.809 5.961 -1.087 1.00 0.00 C ATOM 131 C LYS A 11 2.874 4.885 -1.339 1.00 0.00 C ATOM 132 O LYS A 11 4.048 5.188 -1.418 1.00 0.00 O ATOM 133 CB LYS A 11 2.130 6.688 0.220 1.00 0.00 C ATOM 134 CG LYS A 11 2.530 8.134 -0.086 1.00 0.00 C ATOM 135 CD LYS A 11 4.022 8.324 0.198 1.00 0.00 C ATOM 136 CE LYS A 11 4.211 9.452 1.215 1.00 0.00 C ATOM 137 NZ LYS A 11 5.261 9.066 2.200 1.00 0.00 N ATOM 0 H LYS A 11 0.218 4.915 -0.111 1.00 0.00 H new ATOM 0 HA LYS A 11 1.822 6.658 -1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.263 6.671 0.881 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.939 6.178 0.743 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.315 8.369 -1.128 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.943 8.821 0.523 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.450 7.398 0.583 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.551 8.560 -0.725 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.497 10.371 0.704 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.271 9.653 1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.388 9.833 2.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.970 8.199 2.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.158 8.896 1.702 1.00 0.00 H new ATOM 151 N CYS A 12 2.504 3.639 -1.448 1.00 0.00 N ATOM 152 CA CYS A 12 3.510 2.595 -1.667 1.00 0.00 C ATOM 153 C CYS A 12 3.929 2.544 -3.135 1.00 0.00 C ATOM 154 O CYS A 12 3.142 2.232 -4.007 1.00 0.00 O ATOM 155 CB CYS A 12 2.906 1.260 -1.270 1.00 0.00 C ATOM 156 SG CYS A 12 1.836 1.458 0.173 1.00 0.00 S ATOM 0 H CYS A 12 1.540 3.310 -1.393 1.00 0.00 H new ATOM 0 HA CYS A 12 4.393 2.814 -1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.333 0.851 -2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.699 0.546 -1.048 1.00 0.00 H new ATOM 161 N ALA A 13 5.173 2.817 -3.409 1.00 0.00 N ATOM 162 CA ALA A 13 5.660 2.751 -4.814 1.00 0.00 C ATOM 163 C ALA A 13 6.088 1.311 -5.092 1.00 0.00 C ATOM 164 O ALA A 13 6.133 0.861 -6.219 1.00 0.00 O ATOM 165 CB ALA A 13 6.856 3.689 -4.989 1.00 0.00 C ATOM 0 H ALA A 13 5.875 3.084 -2.719 1.00 0.00 H new ATOM 0 HA ALA A 13 4.875 3.056 -5.506 1.00 0.00 H new ATOM 0 HB1 ALA A 13 7.210 3.639 -6.019 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.554 4.711 -4.759 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.657 3.387 -4.314 1.00 0.00 H new ATOM 171 N THR A 14 6.391 0.588 -4.049 1.00 0.00 N ATOM 172 CA THR A 14 6.809 -0.832 -4.192 1.00 0.00 C ATOM 173 C THR A 14 6.562 -1.530 -2.854 1.00 0.00 C ATOM 174 O THR A 14 6.125 -0.912 -1.905 1.00 0.00 O ATOM 175 CB THR A 14 8.298 -0.900 -4.547 1.00 0.00 C ATOM 176 OG1 THR A 14 8.843 -2.120 -4.065 1.00 0.00 O ATOM 177 CG2 THR A 14 9.032 0.278 -3.905 1.00 0.00 C ATOM 0 H THR A 14 6.365 0.929 -3.088 1.00 0.00 H new ATOM 0 HA THR A 14 6.241 -1.319 -4.985 1.00 0.00 H new ATOM 0 HB THR A 14 8.416 -0.852 -5.630 1.00 0.00 H new ATOM 0 HG1 THR A 14 9.795 -2.166 -4.293 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.091 0.228 -4.158 1.00 0.00 H new ATOM 0 HG22 THR A 14 8.613 1.213 -4.276 1.00 0.00 H new ATOM 0 HG23 THR A 14 8.915 0.233 -2.822 1.00 0.00 H new ATOM 185 N LYS A 15 6.831 -2.800 -2.757 1.00 0.00 N ATOM 186 CA LYS A 15 6.596 -3.498 -1.460 1.00 0.00 C ATOM 187 C LYS A 15 7.516 -2.902 -0.392 1.00 0.00 C ATOM 188 O LYS A 15 7.309 -3.086 0.792 1.00 0.00 O ATOM 189 CB LYS A 15 6.889 -4.990 -1.618 1.00 0.00 C ATOM 190 CG LYS A 15 8.378 -5.190 -1.910 1.00 0.00 C ATOM 191 CD LYS A 15 8.962 -6.198 -0.918 1.00 0.00 C ATOM 192 CE LYS A 15 8.242 -7.539 -1.069 1.00 0.00 C ATOM 193 NZ LYS A 15 9.013 -8.599 -0.359 1.00 0.00 N ATOM 0 H LYS A 15 7.200 -3.382 -3.509 1.00 0.00 H new ATOM 0 HA LYS A 15 5.556 -3.368 -1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.611 -5.524 -0.710 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.290 -5.405 -2.428 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.514 -5.547 -2.931 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.906 -4.239 -1.832 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.030 -6.324 -1.098 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.852 -5.827 0.101 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.234 -7.471 -0.659 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.141 -7.793 -2.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.524 -9.511 -0.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.966 -8.669 -0.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.088 -8.357 0.650 1.00 0.00 H new ATOM 207 N GLU A 16 8.526 -2.182 -0.799 1.00 0.00 N ATOM 208 CA GLU A 16 9.450 -1.569 0.194 1.00 0.00 C ATOM 209 C GLU A 16 8.728 -0.424 0.905 1.00 0.00 C ATOM 210 O GLU A 16 8.846 -0.247 2.102 1.00 0.00 O ATOM 211 CB GLU A 16 10.689 -1.029 -0.523 1.00 0.00 C ATOM 212 CG GLU A 16 11.938 -1.399 0.278 1.00 0.00 C ATOM 213 CD GLU A 16 13.187 -0.983 -0.501 1.00 0.00 C ATOM 214 OE1 GLU A 16 13.040 -0.271 -1.481 1.00 0.00 O ATOM 215 OE2 GLU A 16 14.269 -1.384 -0.104 1.00 0.00 O ATOM 0 H GLU A 16 8.750 -1.993 -1.776 1.00 0.00 H new ATOM 0 HA GLU A 16 9.758 -2.319 0.923 1.00 0.00 H new ATOM 0 HB2 GLU A 16 10.751 -1.445 -1.529 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.619 0.054 -0.630 1.00 0.00 H new ATOM 0 HG2 GLU A 16 11.920 -0.903 1.249 1.00 0.00 H new ATOM 0 HG3 GLU A 16 11.956 -2.472 0.468 1.00 0.00 H new ATOM 222 N GLU A 17 7.969 0.347 0.176 1.00 0.00 N ATOM 223 CA GLU A 17 7.221 1.473 0.801 1.00 0.00 C ATOM 224 C GLU A 17 5.908 0.924 1.359 1.00 0.00 C ATOM 225 O GLU A 17 5.290 1.508 2.225 1.00 0.00 O ATOM 226 CB GLU A 17 6.926 2.538 -0.257 1.00 0.00 C ATOM 227 CG GLU A 17 8.151 2.729 -1.152 1.00 0.00 C ATOM 228 CD GLU A 17 9.140 3.678 -0.472 1.00 0.00 C ATOM 229 OE1 GLU A 17 8.701 4.488 0.328 1.00 0.00 O ATOM 230 OE2 GLU A 17 10.321 3.579 -0.763 1.00 0.00 O ATOM 0 H GLU A 17 7.834 0.245 -0.830 1.00 0.00 H new ATOM 0 HA GLU A 17 7.810 1.922 1.601 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.067 2.239 -0.858 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.665 3.480 0.225 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.627 1.768 -1.344 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.849 3.133 -2.118 1.00 0.00 H new ATOM 237 N CYS A 18 5.489 -0.203 0.855 1.00 0.00 N ATOM 238 CA CYS A 18 4.227 -0.837 1.329 1.00 0.00 C ATOM 239 C CYS A 18 4.361 -1.239 2.784 1.00 0.00 C ATOM 240 O CYS A 18 3.413 -1.231 3.530 1.00 0.00 O ATOM 241 CB CYS A 18 3.977 -2.097 0.529 1.00 0.00 C ATOM 242 SG CYS A 18 2.278 -2.646 0.809 1.00 0.00 S ATOM 0 H CYS A 18 5.976 -0.720 0.123 1.00 0.00 H new ATOM 0 HA CYS A 18 3.411 -0.125 1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.141 -1.908 -0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.678 -2.877 0.826 1.00 0.00 H new ATOM 247 N SER A 19 5.534 -1.602 3.183 1.00 0.00 N ATOM 248 CA SER A 19 5.744 -2.017 4.600 1.00 0.00 C ATOM 249 C SER A 19 5.613 -0.791 5.503 1.00 0.00 C ATOM 250 O SER A 19 5.679 -0.881 6.713 1.00 0.00 O ATOM 251 CB SER A 19 7.141 -2.618 4.756 1.00 0.00 C ATOM 252 OG SER A 19 7.077 -4.021 4.533 1.00 0.00 O ATOM 0 H SER A 19 6.366 -1.633 2.594 1.00 0.00 H new ATOM 0 HA SER A 19 4.999 -2.762 4.879 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.829 -2.157 4.048 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.528 -2.414 5.755 1.00 0.00 H new ATOM 0 HG SER A 19 7.972 -4.409 4.631 1.00 0.00 H new ATOM 258 N LYS A 20 5.447 0.359 4.914 1.00 0.00 N ATOM 259 CA LYS A 20 5.331 1.605 5.687 1.00 0.00 C ATOM 260 C LYS A 20 3.865 1.882 6.047 1.00 0.00 C ATOM 261 O LYS A 20 3.534 2.097 7.196 1.00 0.00 O ATOM 262 CB LYS A 20 5.872 2.724 4.809 1.00 0.00 C ATOM 263 CG LYS A 20 5.933 4.010 5.614 1.00 0.00 C ATOM 264 CD LYS A 20 7.079 4.884 5.101 1.00 0.00 C ATOM 265 CE LYS A 20 7.805 5.524 6.286 1.00 0.00 C ATOM 266 NZ LYS A 20 6.967 6.620 6.848 1.00 0.00 N ATOM 0 H LYS A 20 5.387 0.480 3.903 1.00 0.00 H new ATOM 0 HA LYS A 20 5.891 1.531 6.619 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.865 2.465 4.441 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.233 2.858 3.936 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.988 4.547 5.532 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.080 3.783 6.670 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.775 4.283 4.517 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.691 5.657 4.438 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.004 4.775 7.052 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.770 5.917 5.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.460 7.056 7.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.799 7.339 6.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.057 6.232 7.168 1.00 0.00 H new ATOM 280 N THR A 21 2.983 1.896 5.079 1.00 0.00 N ATOM 281 CA THR A 21 1.547 2.180 5.391 1.00 0.00 C ATOM 282 C THR A 21 0.769 0.878 5.549 1.00 0.00 C ATOM 283 O THR A 21 -0.311 0.843 6.105 1.00 0.00 O ATOM 284 CB THR A 21 0.926 3.021 4.273 1.00 0.00 C ATOM 285 OG1 THR A 21 -0.489 2.921 4.339 1.00 0.00 O ATOM 286 CG2 THR A 21 1.413 2.512 2.918 1.00 0.00 C ATOM 0 H THR A 21 3.191 1.725 4.095 1.00 0.00 H new ATOM 0 HA THR A 21 1.498 2.734 6.328 1.00 0.00 H new ATOM 0 HB THR A 21 1.223 4.063 4.394 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.889 3.460 3.625 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.970 3.112 2.123 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.499 2.590 2.869 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.118 1.470 2.793 1.00 0.00 H new ATOM 294 N CYS A 22 1.322 -0.187 5.079 1.00 0.00 N ATOM 295 CA CYS A 22 0.640 -1.515 5.206 1.00 0.00 C ATOM 296 C CYS A 22 1.692 -2.617 5.316 1.00 0.00 C ATOM 297 O CYS A 22 2.871 -2.363 5.455 1.00 0.00 O ATOM 298 CB CYS A 22 -0.250 -1.822 3.982 1.00 0.00 C ATOM 299 SG CYS A 22 -0.453 -0.362 2.930 1.00 0.00 S ATOM 0 H CYS A 22 2.225 -0.210 4.606 1.00 0.00 H new ATOM 0 HA CYS A 22 0.013 -1.478 6.096 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.193 -2.632 3.402 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.227 -2.169 4.318 1.00 0.00 H new ATOM 304 N THR A 23 1.265 -3.842 5.243 1.00 0.00 N ATOM 305 CA THR A 23 2.220 -4.982 5.321 1.00 0.00 C ATOM 306 C THR A 23 2.060 -5.856 4.080 1.00 0.00 C ATOM 307 O THR A 23 2.823 -6.770 3.838 1.00 0.00 O ATOM 308 CB THR A 23 1.912 -5.815 6.559 1.00 0.00 C ATOM 309 OG1 THR A 23 1.780 -4.960 7.686 1.00 0.00 O ATOM 310 CG2 THR A 23 3.042 -6.817 6.799 1.00 0.00 C ATOM 0 H THR A 23 0.286 -4.107 5.132 1.00 0.00 H new ATOM 0 HA THR A 23 3.240 -4.601 5.378 1.00 0.00 H new ATOM 0 HB THR A 23 0.979 -6.358 6.408 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.580 -5.496 8.482 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.819 -7.411 7.685 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.135 -7.475 5.935 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.979 -6.280 6.949 1.00 0.00 H new ATOM 318 N LYS A 24 1.059 -5.578 3.308 1.00 0.00 N ATOM 319 CA LYS A 24 0.794 -6.372 2.078 1.00 0.00 C ATOM 320 C LYS A 24 0.175 -5.459 1.011 1.00 0.00 C ATOM 321 O LYS A 24 -0.221 -4.349 1.306 1.00 0.00 O ATOM 322 CB LYS A 24 -0.191 -7.501 2.416 1.00 0.00 C ATOM 323 CG LYS A 24 -1.080 -7.081 3.593 1.00 0.00 C ATOM 324 CD LYS A 24 -2.490 -7.645 3.399 1.00 0.00 C ATOM 325 CE LYS A 24 -3.381 -6.586 2.745 1.00 0.00 C ATOM 326 NZ LYS A 24 -4.809 -7.005 2.848 1.00 0.00 N ATOM 0 H LYS A 24 0.397 -4.820 3.476 1.00 0.00 H new ATOM 0 HA LYS A 24 1.725 -6.795 1.700 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.807 -7.730 1.547 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.356 -8.410 2.668 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.657 -7.446 4.529 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.119 -5.994 3.663 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.453 -8.539 2.776 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.909 -7.944 4.360 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.237 -5.622 3.234 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.103 -6.457 1.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.417 -6.270 2.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.947 -7.898 2.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.060 -7.139 3.848 1.00 0.00 H new ATOM 340 N PRO A 25 0.098 -5.962 -0.195 1.00 0.00 N ATOM 341 CA PRO A 25 -0.484 -5.224 -1.331 1.00 0.00 C ATOM 342 C PRO A 25 -1.989 -5.165 -1.215 1.00 0.00 C ATOM 343 O PRO A 25 -2.702 -6.071 -1.599 1.00 0.00 O ATOM 344 CB PRO A 25 -0.039 -6.028 -2.556 1.00 0.00 C ATOM 345 CG PRO A 25 0.294 -7.450 -2.047 1.00 0.00 C ATOM 346 CD PRO A 25 0.580 -7.319 -0.540 1.00 0.00 C ATOM 0 HA PRO A 25 -0.157 -4.186 -1.381 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -0.828 -6.059 -3.308 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.831 -5.570 -3.026 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.538 -8.131 -2.226 1.00 0.00 H new ATOM 0 HG3 PRO A 25 1.158 -7.857 -2.572 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.057 -8.085 0.033 1.00 0.00 H new ATOM 0 HD3 PRO A 25 1.643 -7.431 -0.325 1.00 0.00 H new ATOM 354 N CYS A 26 -2.462 -4.065 -0.708 1.00 0.00 N ATOM 355 CA CYS A 26 -3.914 -3.853 -0.588 1.00 0.00 C ATOM 356 C CYS A 26 -4.494 -4.036 -1.994 1.00 0.00 C ATOM 357 O CYS A 26 -3.871 -4.625 -2.852 1.00 0.00 O ATOM 358 CB CYS A 26 -4.156 -2.414 -0.108 1.00 0.00 C ATOM 359 SG CYS A 26 -3.840 -2.269 1.686 1.00 0.00 S ATOM 0 H CYS A 26 -1.887 -3.294 -0.368 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.376 -4.544 0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.506 -1.729 -0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.183 -2.120 -0.326 1.00 0.00 H new ATOM 364 N SER A 27 -5.647 -3.523 -2.278 1.00 0.00 N ATOM 365 CA SER A 27 -6.166 -3.691 -3.660 1.00 0.00 C ATOM 366 C SER A 27 -5.550 -2.619 -4.568 1.00 0.00 C ATOM 367 O SER A 27 -6.086 -2.313 -5.614 1.00 0.00 O ATOM 368 CB SER A 27 -7.689 -3.554 -3.670 1.00 0.00 C ATOM 369 OG SER A 27 -8.204 -4.129 -4.864 1.00 0.00 O ATOM 0 H SER A 27 -6.245 -3.005 -1.634 1.00 0.00 H new ATOM 0 HA SER A 27 -5.897 -4.682 -4.025 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.116 -4.052 -2.799 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.972 -2.503 -3.607 1.00 0.00 H new ATOM 0 HG SER A 27 -7.719 -3.769 -5.636 1.00 0.00 H new ATOM 375 N CYS A 28 -4.443 -2.017 -4.182 1.00 0.00 N ATOM 376 CA CYS A 28 -3.867 -0.948 -5.067 1.00 0.00 C ATOM 377 C CYS A 28 -2.336 -0.941 -5.057 1.00 0.00 C ATOM 378 O CYS A 28 -1.721 -0.558 -6.032 1.00 0.00 O ATOM 379 CB CYS A 28 -4.345 0.411 -4.582 1.00 0.00 C ATOM 380 SG CYS A 28 -4.466 0.365 -2.788 1.00 0.00 S ATOM 0 H CYS A 28 -3.929 -2.211 -3.323 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.203 -1.156 -6.083 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.651 1.191 -4.895 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.313 0.651 -5.021 1.00 0.00 H new ATOM 385 N CYS A 29 -1.704 -1.336 -3.985 1.00 0.00 N ATOM 386 CA CYS A 29 -0.241 -1.323 -3.965 1.00 0.00 C ATOM 387 C CYS A 29 0.249 -2.275 -5.087 1.00 0.00 C ATOM 388 O CYS A 29 -0.474 -2.478 -6.042 1.00 0.00 O ATOM 389 CB CYS A 29 0.215 -1.789 -2.595 1.00 0.00 C ATOM 390 SG CYS A 29 -0.883 -1.277 -1.236 1.00 0.00 S ATOM 0 H CYS A 29 -2.151 -1.665 -3.129 1.00 0.00 H new ATOM 0 HA CYS A 29 0.169 -0.329 -4.142 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.289 -2.876 -2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.216 -1.402 -2.405 1.00 0.00 H new ATOM 395 N PRO A 30 1.437 -2.849 -4.981 1.00 0.00 N ATOM 396 CA PRO A 30 1.933 -3.762 -6.030 1.00 0.00 C ATOM 397 C PRO A 30 1.165 -5.086 -5.998 1.00 0.00 C ATOM 398 O PRO A 30 0.237 -5.259 -5.233 1.00 0.00 O ATOM 399 CB PRO A 30 3.405 -3.965 -5.671 1.00 0.00 C ATOM 400 CG PRO A 30 3.524 -3.629 -4.172 1.00 0.00 C ATOM 401 CD PRO A 30 2.387 -2.676 -3.854 1.00 0.00 C ATOM 0 HA PRO A 30 1.802 -3.367 -7.037 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.717 -4.991 -5.867 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.046 -3.317 -6.269 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.455 -4.532 -3.565 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.488 -3.170 -3.952 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.920 -2.918 -2.899 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.738 -1.647 -3.785 1.00 0.00 H new ATOM 409 N LYS A 31 1.544 -6.020 -6.827 1.00 0.00 N ATOM 410 CA LYS A 31 0.836 -7.330 -6.848 1.00 0.00 C ATOM 411 C LYS A 31 1.728 -8.401 -6.219 1.00 0.00 C ATOM 412 O LYS A 31 2.881 -8.103 -5.955 1.00 0.00 O ATOM 413 CB LYS A 31 0.515 -7.714 -8.296 1.00 0.00 C ATOM 414 CG LYS A 31 1.797 -7.695 -9.129 1.00 0.00 C ATOM 415 CD LYS A 31 1.468 -8.048 -10.581 1.00 0.00 C ATOM 416 CE LYS A 31 1.964 -9.462 -10.887 1.00 0.00 C ATOM 417 NZ LYS A 31 1.062 -10.101 -11.886 1.00 0.00 N ATOM 418 OXT LYS A 31 1.243 -9.501 -6.011 1.00 0.00 O ATOM 0 H LYS A 31 2.314 -5.932 -7.491 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.091 -7.252 -6.280 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.063 -8.706 -8.328 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.213 -7.019 -8.714 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.261 -6.710 -9.079 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.517 -8.407 -8.725 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.393 -7.984 -10.747 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.938 -7.332 -11.256 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.983 -9.426 -11.272 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.990 -10.055 -9.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.400 -11.062 -12.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.097 -10.149 -11.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.059 -9.539 -12.761 1.00 0.00 H new TER 432 LYS A 31 HETATM 433 CD CD A 101 0.666 -0.709 0.686 1.00 0.00 CD HETATM 434 CD CD A 102 -2.256 0.792 -1.676 1.00 0.00 CD HETATM 435 CD CD A 106 -2.870 -0.002 2.365 1.00 0.00 CD