USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 193 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 3 CYS SG : rot 180:sc= 0.11 USER MOD Set 1.2: A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 6 CYS SG : rot 180:sc= 0 USER MOD Set 1.4: A 10 CYS SG : rot 180:sc= 0 USER MOD Set 1.5: A 12 CYS SG : rot 180:sc= -6.19! USER MOD Set 1.6: A 18 CYS SG : rot 180:sc= -0.478 USER MOD Set 1.7: A 21 THR OG1 : rot -15:sc= 0.0197 USER MOD Set 1.8: A 22 CYS SG : rot 180:sc= -7.8! USER MOD Set 1.9: A 26 CYS SG : rot 170:sc= -3.63! USER MOD Set 1.10: A 28 CYS SG : rot 111:sc= -3.13! USER MOD Set 1.11: A 29 CYS SG : rot 180:sc= -1.72! USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0127 USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= -0.158 (180deg=-0.854) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.115 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 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= -1.4! USER MOD ----------------------------------------------------------------- ATOM 14 N PRO A 2 -7.837 1.789 0.508 1.00 0.00 N ATOM 15 CA PRO A 2 -7.010 0.807 -0.188 1.00 0.00 C ATOM 16 C PRO A 2 -7.624 0.332 -1.488 1.00 0.00 C ATOM 17 O PRO A 2 -8.824 0.229 -1.647 1.00 0.00 O ATOM 18 CB PRO A 2 -6.776 -0.274 0.860 1.00 0.00 C ATOM 19 CG PRO A 2 -7.853 -0.078 1.953 1.00 0.00 C ATOM 20 CD PRO A 2 -8.569 1.229 1.654 1.00 0.00 C ATOM 0 HA PRO A 2 -6.063 1.213 -0.542 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.853 -1.266 0.415 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.775 -0.191 1.284 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.557 -0.910 1.952 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.396 -0.048 2.942 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.619 1.062 1.412 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.543 1.902 2.511 1.00 0.00 H new ATOM 28 N CYS A 3 -6.765 0.121 -2.446 1.00 0.00 N ATOM 29 CA CYS A 3 -7.212 -0.265 -3.799 1.00 0.00 C ATOM 30 C CYS A 3 -7.782 -1.682 -3.831 1.00 0.00 C ATOM 31 O CYS A 3 -8.088 -2.272 -2.815 1.00 0.00 O ATOM 32 CB CYS A 3 -6.038 -0.117 -4.777 1.00 0.00 C ATOM 33 SG CYS A 3 -4.542 -0.957 -4.169 1.00 0.00 S ATOM 0 H CYS A 3 -5.754 0.203 -2.339 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.022 0.399 -4.100 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.318 -0.530 -5.746 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.824 0.941 -4.931 1.00 0.00 H new ATOM 0 HG CYS A 3 -3.579 -0.806 -5.029 1.00 0.00 H new ATOM 38 N GLN A 4 -7.970 -2.201 -5.011 1.00 0.00 N ATOM 39 CA GLN A 4 -8.576 -3.564 -5.162 1.00 0.00 C ATOM 40 C GLN A 4 -7.518 -4.663 -5.015 1.00 0.00 C ATOM 41 O GLN A 4 -7.703 -5.775 -5.468 1.00 0.00 O ATOM 42 CB GLN A 4 -9.236 -3.675 -6.541 1.00 0.00 C ATOM 43 CG GLN A 4 -9.717 -2.294 -6.996 1.00 0.00 C ATOM 44 CD GLN A 4 -11.095 -2.417 -7.648 1.00 0.00 C ATOM 45 OE1 GLN A 4 -12.063 -1.870 -7.157 1.00 0.00 O ATOM 46 NE2 GLN A 4 -11.226 -3.114 -8.743 1.00 0.00 N ATOM 0 H GLN A 4 -7.730 -1.740 -5.888 1.00 0.00 H new ATOM 0 HA GLN A 4 -9.319 -3.698 -4.376 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.527 -4.080 -7.263 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.077 -4.367 -6.498 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.767 -1.616 -6.144 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -9.007 -1.865 -7.703 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.414 -3.573 -9.155 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -12.140 -3.200 -9.187 1.00 0.00 H new ATOM 55 N LYS A 5 -6.422 -4.370 -4.385 1.00 0.00 N ATOM 56 CA LYS A 5 -5.359 -5.406 -4.206 1.00 0.00 C ATOM 57 C LYS A 5 -4.664 -5.185 -2.866 1.00 0.00 C ATOM 58 O LYS A 5 -3.613 -5.732 -2.593 1.00 0.00 O ATOM 59 CB LYS A 5 -4.333 -5.251 -5.315 1.00 0.00 C ATOM 60 CG LYS A 5 -4.536 -6.345 -6.364 1.00 0.00 C ATOM 61 CD LYS A 5 -3.179 -6.927 -6.763 1.00 0.00 C ATOM 62 CE LYS A 5 -2.354 -5.852 -7.474 1.00 0.00 C ATOM 63 NZ LYS A 5 -1.026 -5.726 -6.809 1.00 0.00 N ATOM 0 H LYS A 5 -6.209 -3.457 -3.983 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.804 -6.401 -4.236 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.429 -4.269 -5.777 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.326 -5.312 -4.903 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.178 -7.131 -5.966 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.040 -5.935 -7.240 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.649 -7.282 -5.879 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.318 -7.787 -7.418 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.224 -6.113 -8.524 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.879 -4.897 -7.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.464 -4.996 -7.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.160 -5.458 -5.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.525 -6.636 -6.858 1.00 0.00 H new ATOM 77 N CYS A 6 -5.232 -4.355 -2.052 1.00 0.00 N ATOM 78 CA CYS A 6 -4.627 -4.030 -0.745 1.00 0.00 C ATOM 79 C CYS A 6 -5.447 -4.632 0.390 1.00 0.00 C ATOM 80 O CYS A 6 -4.921 -4.988 1.425 1.00 0.00 O ATOM 81 CB CYS A 6 -4.645 -2.517 -0.626 1.00 0.00 C ATOM 82 SG CYS A 6 -2.967 -1.899 -0.739 1.00 0.00 S ATOM 0 H CYS A 6 -6.112 -3.877 -2.243 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.616 -4.432 -0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.259 -2.085 -1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.092 -2.220 0.323 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.974 -0.603 -0.640 1.00 0.00 H new ATOM 87 N THR A 7 -6.733 -4.729 0.219 1.00 0.00 N ATOM 88 CA THR A 7 -7.571 -5.288 1.313 1.00 0.00 C ATOM 89 C THR A 7 -7.002 -6.619 1.762 1.00 0.00 C ATOM 90 O THR A 7 -6.253 -6.690 2.716 1.00 0.00 O ATOM 91 CB THR A 7 -9.017 -5.454 0.836 1.00 0.00 C ATOM 92 OG1 THR A 7 -9.503 -4.203 0.372 1.00 0.00 O ATOM 93 CG2 THR A 7 -9.889 -5.941 1.994 1.00 0.00 C ATOM 0 H THR A 7 -7.237 -4.449 -0.622 1.00 0.00 H new ATOM 0 HA THR A 7 -7.565 -4.600 2.159 1.00 0.00 H new ATOM 0 HB THR A 7 -9.051 -6.185 0.028 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.428 -4.305 0.064 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.917 -6.058 1.651 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.515 -6.900 2.353 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.857 -5.213 2.804 1.00 0.00 H new ATOM 101 N SER A 8 -7.315 -7.671 1.082 1.00 0.00 N ATOM 102 CA SER A 8 -6.746 -8.974 1.480 1.00 0.00 C ATOM 103 C SER A 8 -5.427 -9.143 0.739 1.00 0.00 C ATOM 104 O SER A 8 -4.978 -10.245 0.497 1.00 0.00 O ATOM 105 CB SER A 8 -7.705 -10.101 1.091 1.00 0.00 C ATOM 106 OG SER A 8 -8.112 -9.926 -0.260 1.00 0.00 O ATOM 0 H SER A 8 -7.936 -7.688 0.273 1.00 0.00 H new ATOM 0 HA SER A 8 -6.591 -9.011 2.558 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.217 -11.068 1.214 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.575 -10.097 1.748 1.00 0.00 H new ATOM 0 HG SER A 8 -8.725 -10.647 -0.513 1.00 0.00 H new ATOM 112 N GLY A 9 -4.803 -8.053 0.351 1.00 0.00 N ATOM 113 CA GLY A 9 -3.521 -8.197 -0.398 1.00 0.00 C ATOM 114 C GLY A 9 -2.573 -7.013 -0.169 1.00 0.00 C ATOM 115 O GLY A 9 -1.789 -6.684 -1.036 1.00 0.00 O ATOM 0 H GLY A 9 -5.118 -7.097 0.517 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.027 -9.119 -0.092 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.734 -8.288 -1.463 1.00 0.00 H new ATOM 119 N CYS A 10 -2.595 -6.375 0.973 1.00 0.00 N ATOM 120 CA CYS A 10 -1.637 -5.247 1.165 1.00 0.00 C ATOM 121 C CYS A 10 -0.224 -5.803 1.037 1.00 0.00 C ATOM 122 O CYS A 10 0.263 -6.497 1.908 1.00 0.00 O ATOM 123 CB CYS A 10 -1.797 -4.603 2.540 1.00 0.00 C ATOM 124 SG CYS A 10 -0.814 -3.078 2.578 1.00 0.00 S ATOM 0 H CYS A 10 -3.214 -6.577 1.758 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.834 -4.483 0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.846 -4.382 2.735 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.465 -5.288 3.320 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.937 -2.511 3.741 1.00 0.00 H new ATOM 129 N LYS A 11 0.429 -5.531 -0.052 1.00 0.00 N ATOM 130 CA LYS A 11 1.804 -6.078 -0.244 1.00 0.00 C ATOM 131 C LYS A 11 2.868 -5.047 0.144 1.00 0.00 C ATOM 132 O LYS A 11 4.047 -5.338 0.124 1.00 0.00 O ATOM 133 CB LYS A 11 1.992 -6.465 -1.711 1.00 0.00 C ATOM 134 CG LYS A 11 1.872 -7.982 -1.856 1.00 0.00 C ATOM 135 CD LYS A 11 1.756 -8.345 -3.337 1.00 0.00 C ATOM 136 CE LYS A 11 2.903 -9.279 -3.726 1.00 0.00 C ATOM 137 NZ LYS A 11 4.207 -8.621 -3.426 1.00 0.00 N ATOM 0 H LYS A 11 0.076 -4.956 -0.817 1.00 0.00 H new ATOM 0 HA LYS A 11 1.919 -6.952 0.397 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.243 -5.969 -2.328 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.968 -6.131 -2.064 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.743 -8.470 -1.418 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.998 -8.342 -1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.798 -8.828 -3.530 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.786 -7.442 -3.947 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.823 -10.218 -3.178 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.843 -9.523 -4.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.906 -8.892 -4.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.084 -7.588 -3.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.541 -8.924 -2.489 1.00 0.00 H new ATOM 151 N CYS A 12 2.486 -3.843 0.472 1.00 0.00 N ATOM 152 CA CYS A 12 3.484 -2.831 0.821 1.00 0.00 C ATOM 153 C CYS A 12 3.896 -2.950 2.286 1.00 0.00 C ATOM 154 O CYS A 12 3.102 -2.744 3.183 1.00 0.00 O ATOM 155 CB CYS A 12 2.871 -1.461 0.605 1.00 0.00 C ATOM 156 SG CYS A 12 1.742 -1.472 -0.803 1.00 0.00 S ATOM 0 H CYS A 12 1.516 -3.529 0.509 1.00 0.00 H new ATOM 0 HA CYS A 12 4.365 -2.976 0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.335 -1.153 1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.660 -0.728 0.437 1.00 0.00 H new ATOM 0 HG CYS A 12 1.233 -0.286 -0.960 1.00 0.00 H new ATOM 161 N ALA A 13 5.141 -3.234 2.536 1.00 0.00 N ATOM 162 CA ALA A 13 5.612 -3.310 3.944 1.00 0.00 C ATOM 163 C ALA A 13 5.952 -1.887 4.388 1.00 0.00 C ATOM 164 O ALA A 13 5.977 -1.569 5.561 1.00 0.00 O ATOM 165 CB ALA A 13 6.857 -4.195 4.029 1.00 0.00 C ATOM 0 H ALA A 13 5.852 -3.417 1.828 1.00 0.00 H new ATOM 0 HA ALA A 13 4.844 -3.741 4.586 1.00 0.00 H new ATOM 0 HB1 ALA A 13 7.197 -4.246 5.063 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.615 -5.198 3.676 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.647 -3.772 3.408 1.00 0.00 H new ATOM 171 N THR A 14 6.197 -1.028 3.435 1.00 0.00 N ATOM 172 CA THR A 14 6.522 0.390 3.743 1.00 0.00 C ATOM 173 C THR A 14 6.223 1.231 2.502 1.00 0.00 C ATOM 174 O THR A 14 5.658 0.750 1.540 1.00 0.00 O ATOM 175 CB THR A 14 8.003 0.517 4.109 1.00 0.00 C ATOM 176 OG1 THR A 14 8.609 -0.767 4.077 1.00 0.00 O ATOM 177 CG2 THR A 14 8.132 1.110 5.513 1.00 0.00 C ATOM 0 H THR A 14 6.185 -1.255 2.441 1.00 0.00 H new ATOM 0 HA THR A 14 5.924 0.736 4.586 1.00 0.00 H new ATOM 0 HB THR A 14 8.501 1.171 3.393 1.00 0.00 H new ATOM 0 HG1 THR A 14 9.558 -0.687 4.310 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.186 1.201 5.774 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.666 2.095 5.536 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.635 0.457 6.231 1.00 0.00 H new ATOM 185 N LYS A 15 6.592 2.479 2.509 1.00 0.00 N ATOM 186 CA LYS A 15 6.321 3.333 1.319 1.00 0.00 C ATOM 187 C LYS A 15 7.184 2.859 0.146 1.00 0.00 C ATOM 188 O LYS A 15 6.847 3.057 -1.005 1.00 0.00 O ATOM 189 CB LYS A 15 6.655 4.790 1.646 1.00 0.00 C ATOM 190 CG LYS A 15 8.156 4.922 1.911 1.00 0.00 C ATOM 191 CD LYS A 15 8.792 5.787 0.822 1.00 0.00 C ATOM 192 CE LYS A 15 9.699 6.836 1.467 1.00 0.00 C ATOM 193 NZ LYS A 15 10.867 7.094 0.579 1.00 0.00 N ATOM 0 H LYS A 15 7.067 2.944 3.282 1.00 0.00 H new ATOM 0 HA LYS A 15 5.268 3.257 1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.363 5.436 0.818 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.091 5.116 2.519 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.325 5.369 2.891 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.622 3.937 1.926 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.368 5.164 0.138 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.017 6.275 0.232 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.144 7.759 1.634 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.040 6.488 2.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.485 7.807 1.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.400 6.212 0.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.533 7.443 -0.342 1.00 0.00 H new ATOM 207 N GLU A 16 8.295 2.233 0.428 1.00 0.00 N ATOM 208 CA GLU A 16 9.178 1.745 -0.670 1.00 0.00 C ATOM 209 C GLU A 16 8.409 0.750 -1.541 1.00 0.00 C ATOM 210 O GLU A 16 8.388 0.854 -2.752 1.00 0.00 O ATOM 211 CB GLU A 16 10.405 1.054 -0.070 1.00 0.00 C ATOM 212 CG GLU A 16 11.634 1.946 -0.253 1.00 0.00 C ATOM 213 CD GLU A 16 12.704 1.186 -1.039 1.00 0.00 C ATOM 214 OE1 GLU A 16 12.343 0.494 -1.976 1.00 0.00 O ATOM 215 OE2 GLU A 16 13.867 1.310 -0.690 1.00 0.00 O ATOM 0 H GLU A 16 8.629 2.038 1.372 1.00 0.00 H new ATOM 0 HA GLU A 16 9.498 2.590 -1.280 1.00 0.00 H new ATOM 0 HB2 GLU A 16 10.242 0.855 0.989 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.566 0.091 -0.554 1.00 0.00 H new ATOM 0 HG2 GLU A 16 11.359 2.858 -0.782 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.026 2.247 0.719 1.00 0.00 H new ATOM 222 N GLU A 17 7.776 -0.215 -0.933 1.00 0.00 N ATOM 223 CA GLU A 17 7.005 -1.220 -1.718 1.00 0.00 C ATOM 224 C GLU A 17 5.659 -0.614 -2.116 1.00 0.00 C ATOM 225 O GLU A 17 5.002 -1.071 -3.029 1.00 0.00 O ATOM 226 CB GLU A 17 6.776 -2.462 -0.859 1.00 0.00 C ATOM 227 CG GLU A 17 8.070 -2.820 -0.127 1.00 0.00 C ATOM 228 CD GLU A 17 8.662 -4.098 -0.725 1.00 0.00 C ATOM 229 OE1 GLU A 17 8.075 -5.148 -0.526 1.00 0.00 O ATOM 230 OE2 GLU A 17 9.693 -4.004 -1.370 1.00 0.00 O ATOM 0 H GLU A 17 7.759 -0.351 0.078 1.00 0.00 H new ATOM 0 HA GLU A 17 7.560 -1.499 -2.614 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.978 -2.278 -0.140 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.456 -3.296 -1.484 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.785 -2.002 -0.211 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.871 -2.962 0.935 1.00 0.00 H new ATOM 237 N CYS A 18 5.252 0.415 -1.427 1.00 0.00 N ATOM 238 CA CYS A 18 3.955 1.082 -1.740 1.00 0.00 C ATOM 239 C CYS A 18 4.019 1.710 -3.117 1.00 0.00 C ATOM 240 O CYS A 18 3.027 1.868 -3.793 1.00 0.00 O ATOM 241 CB CYS A 18 3.724 2.190 -0.739 1.00 0.00 C ATOM 242 SG CYS A 18 1.992 2.699 -0.811 1.00 0.00 S ATOM 0 H CYS A 18 5.768 0.828 -0.650 1.00 0.00 H new ATOM 0 HA CYS A 18 3.155 0.343 -1.701 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.974 1.848 0.265 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.374 3.037 -0.958 1.00 0.00 H new ATOM 0 HG CYS A 18 1.784 3.652 0.049 1.00 0.00 H new ATOM 247 N SER A 19 5.186 2.076 -3.525 1.00 0.00 N ATOM 248 CA SER A 19 5.347 2.709 -4.865 1.00 0.00 C ATOM 249 C SER A 19 5.181 1.646 -5.951 1.00 0.00 C ATOM 250 O SER A 19 5.340 1.911 -7.126 1.00 0.00 O ATOM 251 CB SER A 19 6.742 3.318 -4.968 1.00 0.00 C ATOM 252 OG SER A 19 6.630 4.723 -5.153 1.00 0.00 O ATOM 0 H SER A 19 6.048 1.967 -2.991 1.00 0.00 H new ATOM 0 HA SER A 19 4.594 3.487 -4.995 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.312 3.103 -4.064 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.285 2.872 -5.801 1.00 0.00 H new ATOM 0 HG SER A 19 7.525 5.117 -5.218 1.00 0.00 H new ATOM 258 N LYS A 20 4.888 0.438 -5.562 1.00 0.00 N ATOM 259 CA LYS A 20 4.739 -0.655 -6.543 1.00 0.00 C ATOM 260 C LYS A 20 3.257 -0.954 -6.801 1.00 0.00 C ATOM 261 O LYS A 20 2.856 -1.194 -7.923 1.00 0.00 O ATOM 262 CB LYS A 20 5.428 -1.887 -5.963 1.00 0.00 C ATOM 263 CG LYS A 20 5.066 -3.123 -6.782 1.00 0.00 C ATOM 264 CD LYS A 20 6.337 -3.727 -7.382 1.00 0.00 C ATOM 265 CE LYS A 20 6.255 -5.253 -7.322 1.00 0.00 C ATOM 266 NZ LYS A 20 5.850 -5.781 -8.655 1.00 0.00 N ATOM 0 H LYS A 20 4.745 0.164 -4.590 1.00 0.00 H new ATOM 0 HA LYS A 20 5.188 -0.371 -7.495 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.509 -1.744 -5.964 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.126 -2.027 -4.925 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.565 -3.857 -6.151 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.368 -2.855 -7.575 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.456 -3.399 -8.415 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.212 -3.378 -6.834 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.220 -5.669 -7.032 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.535 -5.560 -6.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.794 -6.819 -8.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.920 -5.394 -8.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.553 -5.500 -9.368 1.00 0.00 H new ATOM 280 N THR A 21 2.437 -0.958 -5.784 1.00 0.00 N ATOM 281 CA THR A 21 0.993 -1.261 -6.009 1.00 0.00 C ATOM 282 C THR A 21 0.152 -0.001 -5.841 1.00 0.00 C ATOM 283 O THR A 21 -0.993 0.058 -6.243 1.00 0.00 O ATOM 284 CB THR A 21 0.530 -2.327 -5.016 1.00 0.00 C ATOM 285 OG1 THR A 21 -0.860 -2.566 -5.191 1.00 0.00 O ATOM 286 CG2 THR A 21 0.791 -1.841 -3.592 1.00 0.00 C ATOM 0 H THR A 21 2.700 -0.767 -4.817 1.00 0.00 H new ATOM 0 HA THR A 21 0.867 -1.632 -7.026 1.00 0.00 H new ATOM 0 HB THR A 21 1.080 -3.252 -5.190 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.252 -1.842 -5.723 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.461 -2.600 -2.882 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.857 -1.659 -3.459 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.241 -0.917 -3.416 1.00 0.00 H new ATOM 294 N CYS A 22 0.717 1.006 -5.265 1.00 0.00 N ATOM 295 CA CYS A 22 -0.042 2.284 -5.082 1.00 0.00 C ATOM 296 C CYS A 22 0.926 3.464 -5.090 1.00 0.00 C ATOM 297 O CYS A 22 2.102 3.321 -5.355 1.00 0.00 O ATOM 298 CB CYS A 22 -0.820 2.298 -3.751 1.00 0.00 C ATOM 299 SG CYS A 22 -0.853 0.654 -2.995 1.00 0.00 S ATOM 0 H CYS A 22 1.672 1.013 -4.908 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.753 2.363 -5.904 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.358 3.008 -3.064 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.840 2.641 -3.926 1.00 0.00 H new ATOM 0 HG CYS A 22 -1.514 0.704 -1.877 1.00 0.00 H new ATOM 304 N THR A 23 0.430 4.633 -4.796 1.00 0.00 N ATOM 305 CA THR A 23 1.305 5.837 -4.773 1.00 0.00 C ATOM 306 C THR A 23 1.221 6.506 -3.404 1.00 0.00 C ATOM 307 O THR A 23 1.967 7.411 -3.089 1.00 0.00 O ATOM 308 CB THR A 23 0.833 6.821 -5.839 1.00 0.00 C ATOM 309 OG1 THR A 23 0.906 6.208 -7.119 1.00 0.00 O ATOM 310 CG2 THR A 23 1.715 8.070 -5.814 1.00 0.00 C ATOM 0 H THR A 23 -0.549 4.807 -4.569 1.00 0.00 H new ATOM 0 HA THR A 23 2.335 5.540 -4.971 1.00 0.00 H new ATOM 0 HB THR A 23 -0.199 7.107 -5.635 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.601 6.841 -7.803 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.375 8.771 -6.577 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.650 8.541 -4.833 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.749 7.789 -6.014 1.00 0.00 H new ATOM 318 N LYS A 24 0.306 6.068 -2.599 1.00 0.00 N ATOM 319 CA LYS A 24 0.139 6.669 -1.246 1.00 0.00 C ATOM 320 C LYS A 24 -0.266 5.582 -0.238 1.00 0.00 C ATOM 321 O LYS A 24 -0.442 4.436 -0.603 1.00 0.00 O ATOM 322 CB LYS A 24 -0.956 7.737 -1.314 1.00 0.00 C ATOM 323 CG LYS A 24 -0.355 9.111 -1.010 1.00 0.00 C ATOM 324 CD LYS A 24 -0.230 9.913 -2.308 1.00 0.00 C ATOM 325 CE LYS A 24 1.164 10.539 -2.388 1.00 0.00 C ATOM 326 NZ LYS A 24 1.224 11.472 -3.549 1.00 0.00 N ATOM 0 H LYS A 24 -0.343 5.312 -2.817 1.00 0.00 H new ATOM 0 HA LYS A 24 1.079 7.117 -0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.414 7.740 -2.303 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.746 7.508 -0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.985 9.646 -0.299 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.624 8.996 -0.545 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.399 9.264 -3.167 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.992 10.691 -2.342 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.387 11.075 -1.465 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.919 9.760 -2.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.171 11.898 -3.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.029 10.948 -4.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.514 12.222 -3.429 1.00 0.00 H new ATOM 340 N PRO A 25 -0.409 5.984 1.003 1.00 0.00 N ATOM 341 CA PRO A 25 -0.803 5.081 2.101 1.00 0.00 C ATOM 342 C PRO A 25 -2.286 4.807 2.048 1.00 0.00 C ATOM 343 O PRO A 25 -3.089 5.528 2.607 1.00 0.00 O ATOM 344 CB PRO A 25 -0.430 5.860 3.364 1.00 0.00 C ATOM 345 CG PRO A 25 -0.381 7.351 2.957 1.00 0.00 C ATOM 346 CD PRO A 25 -0.192 7.385 1.430 1.00 0.00 C ATOM 0 HA PRO A 25 -0.314 4.108 2.053 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -1.164 5.696 4.153 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.534 5.531 3.753 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.300 7.861 3.245 1.00 0.00 H new ATOM 0 HG3 PRO A 25 0.439 7.863 3.460 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -0.904 8.060 0.956 1.00 0.00 H new ATOM 0 HD3 PRO A 25 0.805 7.733 1.160 1.00 0.00 H new ATOM 354 N CYS A 26 -2.644 3.738 1.406 1.00 0.00 N ATOM 355 CA CYS A 26 -4.063 3.353 1.343 1.00 0.00 C ATOM 356 C CYS A 26 -4.546 3.266 2.792 1.00 0.00 C ATOM 357 O CYS A 26 -3.879 3.722 3.698 1.00 0.00 O ATOM 358 CB CYS A 26 -4.165 1.979 0.673 1.00 0.00 C ATOM 359 SG CYS A 26 -4.117 2.161 -1.141 1.00 0.00 S ATOM 0 H CYS A 26 -2.003 3.111 0.919 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.662 4.065 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.344 1.342 1.004 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.091 1.488 0.973 1.00 0.00 H new ATOM 0 HG CYS A 26 -3.988 0.990 -1.691 1.00 0.00 H new ATOM 364 N SER A 27 -5.657 2.665 3.059 1.00 0.00 N ATOM 365 CA SER A 27 -6.070 2.575 4.484 1.00 0.00 C ATOM 366 C SER A 27 -5.338 1.406 5.150 1.00 0.00 C ATOM 367 O SER A 27 -5.826 0.830 6.102 1.00 0.00 O ATOM 368 CB SER A 27 -7.579 2.356 4.587 1.00 0.00 C ATOM 369 OG SER A 27 -8.254 3.410 3.913 1.00 0.00 O ATOM 0 H SER A 27 -6.287 2.240 2.379 1.00 0.00 H new ATOM 0 HA SER A 27 -5.815 3.508 4.987 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.850 1.396 4.148 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.883 2.325 5.633 1.00 0.00 H new ATOM 0 HG SER A 27 -9.222 3.271 3.976 1.00 0.00 H new ATOM 375 N CYS A 28 -4.179 1.025 4.657 1.00 0.00 N ATOM 376 CA CYS A 28 -3.476 -0.133 5.294 1.00 0.00 C ATOM 377 C CYS A 28 -1.958 -0.039 5.129 1.00 0.00 C ATOM 378 O CYS A 28 -1.220 -0.532 5.960 1.00 0.00 O ATOM 379 CB CYS A 28 -3.954 -1.425 4.644 1.00 0.00 C ATOM 380 SG CYS A 28 -4.297 -1.105 2.902 1.00 0.00 S ATOM 0 H CYS A 28 -3.702 1.453 3.863 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.708 -0.118 6.359 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.195 -2.201 4.743 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.851 -1.790 5.145 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.408 -1.705 2.167 1.00 0.00 H new ATOM 385 N CYS A 29 -1.467 0.567 4.081 1.00 0.00 N ATOM 386 CA CYS A 29 -0.018 0.653 3.918 1.00 0.00 C ATOM 387 C CYS A 29 0.548 1.457 5.121 1.00 0.00 C ATOM 388 O CYS A 29 -0.066 1.455 6.168 1.00 0.00 O ATOM 389 CB CYS A 29 0.271 1.334 2.591 1.00 0.00 C ATOM 390 SG CYS A 29 -0.924 0.936 1.275 1.00 0.00 S ATOM 0 H CYS A 29 -2.019 1.000 3.341 1.00 0.00 H new ATOM 0 HA CYS A 29 0.456 -0.329 3.905 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.281 2.413 2.743 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.269 1.049 2.259 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.595 1.564 0.186 1.00 0.00 H new ATOM 395 N PRO A 30 1.689 2.118 4.982 1.00 0.00 N ATOM 396 CA PRO A 30 2.270 2.885 6.106 1.00 0.00 C ATOM 397 C PRO A 30 1.479 4.170 6.369 1.00 0.00 C ATOM 398 O PRO A 30 0.667 4.588 5.569 1.00 0.00 O ATOM 399 CB PRO A 30 3.685 3.211 5.628 1.00 0.00 C ATOM 400 CG PRO A 30 3.643 3.120 4.090 1.00 0.00 C ATOM 401 CD PRO A 30 2.501 2.185 3.744 1.00 0.00 C ATOM 0 HA PRO A 30 2.253 2.329 7.044 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.987 4.207 5.952 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.408 2.508 6.041 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.486 4.104 3.648 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.587 2.741 3.698 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.917 2.565 2.906 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.868 1.200 3.456 1.00 0.00 H new