USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 196 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 22 SER OG : rot 170:sc= 0.534 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -156:sc= -0.789 (180deg=-2.02!) USER MOD Single : A 1 SER N :NH3+ -153:sc= 0.276 (180deg=0.0251) USER MOD Single : A 1 SER OG : rot 180:sc= 0.145 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.048 USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= -0.0629 (180deg=-0.44) USER MOD Single : A 13 LYS NZ :NH3+ 178:sc= 1.7 (180deg=1.43) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 123:sc= 0.452 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.112 13.525 0.233 1.00 0.00 N ATOM 2 CA SER A 1 0.207 14.586 -0.258 1.00 0.00 C ATOM 3 C SER A 1 -0.663 14.066 -1.394 1.00 0.00 C ATOM 4 O SER A 1 -1.880 13.976 -1.257 1.00 0.00 O ATOM 5 CB SER A 1 1.076 15.753 -0.722 1.00 0.00 C ATOM 6 OG SER A 1 2.248 15.274 -1.369 1.00 0.00 O ATOM 0 H1 SER A 1 1.348 13.704 1.230 1.00 0.00 H new ATOM 0 H2 SER A 1 0.642 12.601 0.149 1.00 0.00 H new ATOM 0 H3 SER A 1 1.984 13.523 -0.334 1.00 0.00 H new ATOM 0 HA SER A 1 -0.466 14.912 0.535 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.510 16.387 -1.404 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.352 16.371 0.132 1.00 0.00 H new ATOM 0 HG SER A 1 2.794 16.034 -1.662 1.00 0.00 H new ATOM 14 N ALA A 2 -0.034 13.703 -2.503 1.00 0.00 N ATOM 15 CA ALA A 2 -0.761 13.172 -3.642 1.00 0.00 C ATOM 16 C ALA A 2 -1.128 11.718 -3.393 1.00 0.00 C ATOM 17 O ALA A 2 -0.254 10.881 -3.163 1.00 0.00 O ATOM 18 CB ALA A 2 0.064 13.310 -4.912 1.00 0.00 C ATOM 0 H ALA A 2 0.975 13.767 -2.636 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.679 13.745 -3.772 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.496 12.907 -5.756 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.283 14.363 -5.091 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.998 12.759 -4.801 1.00 0.00 H new ATOM 24 N ILE A 3 -2.419 11.427 -3.424 1.00 0.00 N ATOM 25 CA ILE A 3 -2.903 10.078 -3.193 1.00 0.00 C ATOM 26 C ILE A 3 -2.849 9.270 -4.488 1.00 0.00 C ATOM 27 O ILE A 3 -3.868 8.784 -4.982 1.00 0.00 O ATOM 28 CB ILE A 3 -4.341 10.076 -2.624 1.00 0.00 C ATOM 29 CG1 ILE A 3 -4.473 11.110 -1.499 1.00 0.00 C ATOM 30 CG2 ILE A 3 -4.711 8.688 -2.106 1.00 0.00 C ATOM 31 CD1 ILE A 3 -3.544 10.865 -0.327 1.00 0.00 C ATOM 0 H ILE A 3 -3.152 12.112 -3.608 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.252 9.615 -2.451 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.027 10.342 -3.428 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.275 12.102 -1.906 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.502 11.112 -1.140 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.726 8.706 -1.710 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.653 7.968 -2.922 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.018 8.398 -1.316 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.697 11.638 0.426 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.756 9.888 0.107 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.510 10.893 -0.670 1.00 0.00 H new ATOM 43 N SER A 4 -1.652 9.149 -5.042 1.00 0.00 N ATOM 44 CA SER A 4 -1.432 8.425 -6.277 1.00 0.00 C ATOM 45 C SER A 4 -1.464 6.915 -6.040 1.00 0.00 C ATOM 46 O SER A 4 -0.515 6.200 -6.368 1.00 0.00 O ATOM 47 CB SER A 4 -0.088 8.843 -6.852 1.00 0.00 C ATOM 48 OG SER A 4 0.031 10.257 -6.884 1.00 0.00 O ATOM 0 H SER A 4 -0.805 9.553 -4.643 1.00 0.00 H new ATOM 0 HA SER A 4 -2.228 8.663 -6.982 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.717 8.420 -6.251 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.022 8.442 -7.860 1.00 0.00 H new ATOM 0 HG SER A 4 0.904 10.504 -7.256 1.00 0.00 H new ATOM 54 N CYS A 5 -2.545 6.448 -5.443 1.00 0.00 N ATOM 55 CA CYS A 5 -2.714 5.064 -5.128 1.00 0.00 C ATOM 56 C CYS A 5 -4.134 4.631 -5.484 1.00 0.00 C ATOM 57 O CYS A 5 -4.557 4.757 -6.633 1.00 0.00 O ATOM 58 CB CYS A 5 -2.426 4.879 -3.641 1.00 0.00 C ATOM 59 SG CYS A 5 -0.720 5.331 -3.168 1.00 0.00 S ATOM 0 H CYS A 5 -3.332 7.035 -5.165 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.027 4.443 -5.702 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.127 5.484 -3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.606 3.839 -3.371 1.00 0.00 H new ATOM 64 N GLY A 6 -4.871 4.153 -4.495 1.00 0.00 N ATOM 65 CA GLY A 6 -6.246 3.729 -4.713 1.00 0.00 C ATOM 66 C GLY A 6 -6.378 2.383 -5.414 1.00 0.00 C ATOM 67 O GLY A 6 -7.343 1.655 -5.179 1.00 0.00 O ATOM 0 H GLY A 6 -4.542 4.049 -3.535 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.756 3.677 -3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.759 4.487 -5.305 1.00 0.00 H new ATOM 71 N GLU A 7 -5.431 2.055 -6.285 1.00 0.00 N ATOM 72 CA GLU A 7 -5.479 0.796 -7.025 1.00 0.00 C ATOM 73 C GLU A 7 -5.073 -0.399 -6.172 1.00 0.00 C ATOM 74 O GLU A 7 -4.784 -0.278 -4.981 1.00 0.00 O ATOM 75 CB GLU A 7 -4.639 0.840 -8.308 1.00 0.00 C ATOM 76 CG GLU A 7 -3.585 1.925 -8.344 1.00 0.00 C ATOM 77 CD GLU A 7 -2.396 1.645 -7.446 1.00 0.00 C ATOM 78 OE1 GLU A 7 -1.600 0.739 -7.768 1.00 0.00 O ATOM 79 OE2 GLU A 7 -2.244 2.336 -6.419 1.00 0.00 O ATOM 0 H GLU A 7 -4.623 2.640 -6.497 1.00 0.00 H new ATOM 0 HA GLU A 7 -6.523 0.665 -7.309 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.150 -0.125 -8.438 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.308 0.975 -9.158 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.235 2.046 -9.369 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.039 2.871 -8.048 1.00 0.00 H new ATOM 86 N THR A 8 -5.080 -1.556 -6.805 1.00 0.00 N ATOM 87 CA THR A 8 -4.740 -2.810 -6.150 1.00 0.00 C ATOM 88 C THR A 8 -3.235 -2.972 -5.965 1.00 0.00 C ATOM 89 O THR A 8 -2.444 -2.566 -6.814 1.00 0.00 O ATOM 90 CB THR A 8 -5.289 -4.005 -6.947 1.00 0.00 C ATOM 91 OG1 THR A 8 -5.084 -3.786 -8.349 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.771 -4.215 -6.668 1.00 0.00 C ATOM 0 H THR A 8 -5.322 -1.656 -7.791 1.00 0.00 H new ATOM 0 HA THR A 8 -5.202 -2.785 -5.163 1.00 0.00 H new ATOM 0 HB THR A 8 -4.753 -4.901 -6.634 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.433 -4.550 -8.854 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.133 -5.066 -7.245 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.917 -4.408 -5.605 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.325 -3.321 -6.954 1.00 0.00 H new ATOM 100 N CYS A 9 -2.855 -3.580 -4.852 1.00 0.00 N ATOM 101 CA CYS A 9 -1.462 -3.813 -4.537 1.00 0.00 C ATOM 102 C CYS A 9 -1.338 -5.047 -3.651 1.00 0.00 C ATOM 103 O CYS A 9 -1.673 -5.017 -2.469 1.00 0.00 O ATOM 104 CB CYS A 9 -0.873 -2.583 -3.848 1.00 0.00 C ATOM 105 SG CYS A 9 0.811 -2.806 -3.203 1.00 0.00 S ATOM 0 H CYS A 9 -3.505 -3.924 -4.145 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.903 -3.989 -5.456 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.869 -1.754 -4.556 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.528 -2.296 -3.025 1.00 0.00 H new ATOM 110 N PHE A 10 -0.894 -6.136 -4.249 1.00 0.00 N ATOM 111 CA PHE A 10 -0.748 -7.409 -3.556 1.00 0.00 C ATOM 112 C PHE A 10 0.646 -7.567 -2.936 1.00 0.00 C ATOM 113 O PHE A 10 1.302 -8.592 -3.136 1.00 0.00 O ATOM 114 CB PHE A 10 -1.005 -8.560 -4.535 1.00 0.00 C ATOM 115 CG PHE A 10 -2.413 -8.638 -5.071 1.00 0.00 C ATOM 116 CD1 PHE A 10 -2.969 -7.586 -5.785 1.00 0.00 C ATOM 117 CD2 PHE A 10 -3.177 -9.776 -4.865 1.00 0.00 C ATOM 118 CE1 PHE A 10 -4.257 -7.668 -6.281 1.00 0.00 C ATOM 119 CE2 PHE A 10 -4.467 -9.862 -5.356 1.00 0.00 C ATOM 120 CZ PHE A 10 -5.006 -8.807 -6.066 1.00 0.00 C ATOM 0 H PHE A 10 -0.623 -6.166 -5.232 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.478 -7.432 -2.747 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.317 -8.463 -5.375 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.769 -9.500 -4.037 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.388 -6.692 -5.955 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.760 -10.606 -4.314 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.676 -6.842 -6.836 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.052 -10.753 -5.184 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.012 -8.873 -6.452 1.00 0.00 H new ATOM 130 N LYS A 11 1.101 -6.564 -2.183 1.00 0.00 N ATOM 131 CA LYS A 11 2.418 -6.623 -1.545 1.00 0.00 C ATOM 132 C LYS A 11 2.646 -5.390 -0.669 1.00 0.00 C ATOM 133 O LYS A 11 1.960 -5.198 0.332 1.00 0.00 O ATOM 134 CB LYS A 11 3.522 -6.733 -2.606 1.00 0.00 C ATOM 135 CG LYS A 11 4.758 -7.475 -2.124 1.00 0.00 C ATOM 136 CD LYS A 11 5.789 -7.620 -3.231 1.00 0.00 C ATOM 137 CE LYS A 11 6.933 -8.529 -2.811 1.00 0.00 C ATOM 138 NZ LYS A 11 6.464 -9.914 -2.526 1.00 0.00 N ATOM 0 H LYS A 11 0.581 -5.706 -2.000 1.00 0.00 H new ATOM 0 HA LYS A 11 2.453 -7.509 -0.911 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.122 -7.242 -3.483 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.811 -5.731 -2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.199 -6.941 -1.283 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.472 -8.462 -1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.311 -8.023 -4.124 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.181 -6.638 -3.495 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.685 -8.555 -3.600 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.416 -8.119 -1.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.272 -10.568 -2.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.032 -9.947 -1.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.760 -10.196 -3.238 1.00 0.00 H new ATOM 152 N PHE A 12 3.605 -4.557 -1.063 1.00 0.00 N ATOM 153 CA PHE A 12 3.929 -3.329 -0.345 1.00 0.00 C ATOM 154 C PHE A 12 4.489 -2.308 -1.330 1.00 0.00 C ATOM 155 O PHE A 12 5.554 -1.733 -1.134 1.00 0.00 O ATOM 156 CB PHE A 12 4.903 -3.602 0.820 1.00 0.00 C ATOM 157 CG PHE A 12 6.133 -4.397 0.460 1.00 0.00 C ATOM 158 CD1 PHE A 12 7.214 -3.792 -0.164 1.00 0.00 C ATOM 159 CD2 PHE A 12 6.206 -5.749 0.752 1.00 0.00 C ATOM 160 CE1 PHE A 12 8.343 -4.522 -0.489 1.00 0.00 C ATOM 161 CE2 PHE A 12 7.331 -6.484 0.428 1.00 0.00 C ATOM 162 CZ PHE A 12 8.400 -5.870 -0.194 1.00 0.00 C ATOM 0 H PHE A 12 4.180 -4.715 -1.890 1.00 0.00 H new ATOM 0 HA PHE A 12 3.022 -2.921 0.102 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.218 -2.647 1.240 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.364 -4.133 1.605 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.174 -2.739 -0.399 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.374 -6.235 1.239 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.179 -4.039 -0.973 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.374 -7.538 0.661 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.279 -6.443 -0.449 1.00 0.00 H new ATOM 172 N LYS A 13 3.754 -2.103 -2.412 1.00 0.00 N ATOM 173 CA LYS A 13 4.175 -1.183 -3.455 1.00 0.00 C ATOM 174 C LYS A 13 3.765 0.247 -3.137 1.00 0.00 C ATOM 175 O LYS A 13 4.466 1.195 -3.488 1.00 0.00 O ATOM 176 CB LYS A 13 3.611 -1.651 -4.814 1.00 0.00 C ATOM 177 CG LYS A 13 3.443 -0.558 -5.867 1.00 0.00 C ATOM 178 CD LYS A 13 2.048 0.056 -5.816 1.00 0.00 C ATOM 179 CE LYS A 13 1.875 1.165 -6.842 1.00 0.00 C ATOM 180 NZ LYS A 13 0.542 1.819 -6.731 1.00 0.00 N ATOM 0 H LYS A 13 2.861 -2.563 -2.590 1.00 0.00 H new ATOM 0 HA LYS A 13 5.264 -1.187 -3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.270 -2.420 -5.216 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.642 -2.119 -4.644 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.190 0.220 -5.708 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.622 -0.975 -6.858 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.304 -0.720 -5.993 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.863 0.454 -4.818 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.658 1.911 -6.706 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.996 0.755 -7.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.475 2.591 -7.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.205 1.120 -6.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.423 2.203 -5.772 1.00 0.00 H new ATOM 194 N CYS A 14 2.649 0.408 -2.463 1.00 0.00 N ATOM 195 CA CYS A 14 2.195 1.735 -2.103 1.00 0.00 C ATOM 196 C CYS A 14 2.772 2.151 -0.763 1.00 0.00 C ATOM 197 O CYS A 14 2.450 1.569 0.275 1.00 0.00 O ATOM 198 CB CYS A 14 0.674 1.794 -2.079 1.00 0.00 C ATOM 199 SG CYS A 14 -0.079 1.811 -3.734 1.00 0.00 S ATOM 0 H CYS A 14 2.044 -0.353 -2.155 1.00 0.00 H new ATOM 0 HA CYS A 14 2.550 2.436 -2.859 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.294 0.936 -1.525 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.362 2.687 -1.537 1.00 0.00 H new ATOM 204 N TYR A 15 3.627 3.159 -0.806 1.00 0.00 N ATOM 205 CA TYR A 15 4.273 3.688 0.384 1.00 0.00 C ATOM 206 C TYR A 15 4.394 5.206 0.263 1.00 0.00 C ATOM 207 O TYR A 15 5.247 5.839 0.884 1.00 0.00 O ATOM 208 CB TYR A 15 5.645 3.030 0.591 1.00 0.00 C ATOM 209 CG TYR A 15 6.471 2.867 -0.671 1.00 0.00 C ATOM 210 CD1 TYR A 15 6.924 3.968 -1.389 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.811 1.600 -1.134 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.686 3.812 -2.531 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.575 1.437 -2.273 1.00 0.00 C ATOM 214 CZ TYR A 15 8.009 2.545 -2.969 1.00 0.00 C ATOM 215 OH TYR A 15 8.770 2.387 -4.104 1.00 0.00 O ATOM 0 H TYR A 15 3.893 3.634 -1.668 1.00 0.00 H new ATOM 0 HA TYR A 15 3.667 3.457 1.260 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.213 3.625 1.306 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.497 2.048 1.040 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.676 4.962 -1.048 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.472 0.729 -0.593 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.027 4.678 -3.078 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.831 0.446 -2.617 1.00 0.00 H new ATOM 0 HH TYR A 15 8.909 1.432 -4.275 1.00 0.00 H new ATOM 225 N THR A 16 3.509 5.769 -0.549 1.00 0.00 N ATOM 226 CA THR A 16 3.450 7.203 -0.792 1.00 0.00 C ATOM 227 C THR A 16 2.901 7.917 0.448 1.00 0.00 C ATOM 228 O THR A 16 2.077 7.348 1.155 1.00 0.00 O ATOM 229 CB THR A 16 2.520 7.475 -2.000 1.00 0.00 C ATOM 230 OG1 THR A 16 2.563 6.356 -2.901 1.00 0.00 O ATOM 231 CG2 THR A 16 2.919 8.741 -2.750 1.00 0.00 C ATOM 0 H THR A 16 2.806 5.237 -1.062 1.00 0.00 H new ATOM 0 HA THR A 16 4.451 7.578 -1.006 1.00 0.00 H new ATOM 0 HB THR A 16 1.509 7.615 -1.616 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.658 6.003 -3.028 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.241 8.895 -3.590 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.862 9.596 -2.076 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.939 8.638 -3.121 1.00 0.00 H new ATOM 239 N PRO A 17 3.342 9.158 0.751 1.00 0.00 N ATOM 240 CA PRO A 17 2.852 9.897 1.922 1.00 0.00 C ATOM 241 C PRO A 17 1.322 9.925 1.962 1.00 0.00 C ATOM 242 O PRO A 17 0.679 10.506 1.081 1.00 0.00 O ATOM 243 CB PRO A 17 3.422 11.312 1.735 1.00 0.00 C ATOM 244 CG PRO A 17 3.979 11.347 0.348 1.00 0.00 C ATOM 245 CD PRO A 17 4.340 9.930 0.004 1.00 0.00 C ATOM 0 HA PRO A 17 3.162 9.439 2.861 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.646 12.066 1.864 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.196 11.522 2.473 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.247 11.744 -0.355 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.854 11.995 0.296 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.277 9.744 -1.068 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.356 9.684 0.311 1.00 0.00 H new ATOM 253 N ARG A 18 0.772 9.253 2.978 1.00 0.00 N ATOM 254 CA ARG A 18 -0.669 9.104 3.180 1.00 0.00 C ATOM 255 C ARG A 18 -1.212 8.048 2.208 1.00 0.00 C ATOM 256 O ARG A 18 -2.276 8.189 1.618 1.00 0.00 O ATOM 257 CB ARG A 18 -1.419 10.446 3.064 1.00 0.00 C ATOM 258 CG ARG A 18 -2.935 10.347 3.270 1.00 0.00 C ATOM 259 CD ARG A 18 -3.290 9.515 4.499 1.00 0.00 C ATOM 260 NE ARG A 18 -4.694 9.076 4.511 1.00 0.00 N ATOM 261 CZ ARG A 18 -5.182 8.046 3.794 1.00 0.00 C ATOM 262 NH1 ARG A 18 -4.409 7.373 2.953 1.00 0.00 N ATOM 263 NH2 ARG A 18 -6.459 7.702 3.908 1.00 0.00 N ATOM 0 H ARG A 18 1.328 8.789 3.696 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.843 8.762 4.200 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.010 11.141 3.797 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.226 10.872 2.079 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.353 11.348 3.376 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.393 9.903 2.386 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.641 8.640 4.538 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.090 10.100 5.397 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.345 9.589 5.106 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.429 7.633 2.842 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.794 6.595 2.417 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.072 8.218 4.539 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.827 6.922 3.364 1.00 0.00 H new ATOM 277 N CYS A 19 -0.452 6.980 2.068 1.00 0.00 N ATOM 278 CA CYS A 19 -0.814 5.866 1.214 1.00 0.00 C ATOM 279 C CYS A 19 -0.152 4.601 1.730 1.00 0.00 C ATOM 280 O CYS A 19 1.038 4.597 2.043 1.00 0.00 O ATOM 281 CB CYS A 19 -0.405 6.113 -0.234 1.00 0.00 C ATOM 282 SG CYS A 19 -0.534 4.625 -1.279 1.00 0.00 S ATOM 0 H CYS A 19 0.440 6.860 2.547 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.898 5.756 1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.033 6.899 -0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.622 6.478 -0.258 1.00 0.00 H new ATOM 287 N SER A 20 -0.917 3.533 1.823 1.00 0.00 N ATOM 288 CA SER A 20 -0.391 2.276 2.302 1.00 0.00 C ATOM 289 C SER A 20 -0.915 1.116 1.481 1.00 0.00 C ATOM 290 O SER A 20 -2.115 1.006 1.218 1.00 0.00 O ATOM 291 CB SER A 20 -0.746 2.081 3.771 1.00 0.00 C ATOM 292 OG SER A 20 -1.597 3.116 4.235 1.00 0.00 O ATOM 0 H SER A 20 -1.906 3.512 1.572 1.00 0.00 H new ATOM 0 HA SER A 20 0.694 2.303 2.198 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.236 1.117 3.904 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.165 2.061 4.368 1.00 0.00 H new ATOM 0 HG SER A 20 -1.810 2.965 5.180 1.00 0.00 H new ATOM 298 N CYS A 21 -0.007 0.241 1.094 1.00 0.00 N ATOM 299 CA CYS A 21 -0.376 -0.929 0.329 1.00 0.00 C ATOM 300 C CYS A 21 -0.977 -1.960 1.271 1.00 0.00 C ATOM 301 O CYS A 21 -0.280 -2.803 1.831 1.00 0.00 O ATOM 302 CB CYS A 21 0.821 -1.497 -0.447 1.00 0.00 C ATOM 303 SG CYS A 21 0.502 -3.112 -1.224 1.00 0.00 S ATOM 0 H CYS A 21 0.989 0.320 1.297 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.119 -0.652 -0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.111 -0.785 -1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.668 -1.593 0.232 1.00 0.00 H new ATOM 308 N SER A 22 -2.284 -1.872 1.443 1.00 0.00 N ATOM 309 CA SER A 22 -3.007 -2.772 2.301 1.00 0.00 C ATOM 310 C SER A 22 -3.540 -3.880 1.430 1.00 0.00 C ATOM 311 O SER A 22 -4.674 -3.804 0.947 1.00 0.00 O ATOM 312 CB SER A 22 -4.133 -2.015 3.020 1.00 0.00 C ATOM 313 OG SER A 22 -5.045 -2.895 3.660 1.00 0.00 O ATOM 0 H SER A 22 -2.868 -1.171 0.988 1.00 0.00 H new ATOM 0 HA SER A 22 -2.366 -3.193 3.076 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.701 -1.341 3.760 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.670 -1.397 2.301 1.00 0.00 H new ATOM 0 HG SER A 22 -5.648 -2.379 4.235 1.00 0.00 H new ATOM 319 N TYR A 23 -2.680 -4.861 1.176 1.00 0.00 N ATOM 320 CA TYR A 23 -3.004 -5.971 0.299 1.00 0.00 C ATOM 321 C TYR A 23 -4.439 -6.444 0.499 1.00 0.00 C ATOM 322 O TYR A 23 -4.905 -6.660 1.621 1.00 0.00 O ATOM 323 CB TYR A 23 -1.999 -7.126 0.472 1.00 0.00 C ATOM 324 CG TYR A 23 -2.243 -8.022 1.668 1.00 0.00 C ATOM 325 CD1 TYR A 23 -3.106 -9.109 1.578 1.00 0.00 C ATOM 326 CD2 TYR A 23 -1.611 -7.784 2.882 1.00 0.00 C ATOM 327 CE1 TYR A 23 -3.333 -9.931 2.665 1.00 0.00 C ATOM 328 CE2 TYR A 23 -1.833 -8.602 3.973 1.00 0.00 C ATOM 329 CZ TYR A 23 -2.695 -9.673 3.860 1.00 0.00 C ATOM 330 OH TYR A 23 -2.918 -10.489 4.945 1.00 0.00 O ATOM 0 H TYR A 23 -1.742 -4.905 1.573 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.924 -5.614 -0.728 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.016 -7.738 -0.430 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.997 -6.705 0.553 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.607 -9.314 0.643 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.936 -6.946 2.974 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.006 -10.771 2.579 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.334 -8.404 4.910 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.392 -10.170 5.708 1.00 0.00 H new ATOM 340 N PRO A 24 -5.160 -6.566 -0.609 1.00 0.00 N ATOM 341 CA PRO A 24 -4.621 -6.310 -1.928 1.00 0.00 C ATOM 342 C PRO A 24 -5.055 -4.961 -2.531 1.00 0.00 C ATOM 343 O PRO A 24 -5.358 -4.899 -3.722 1.00 0.00 O ATOM 344 CB PRO A 24 -5.251 -7.465 -2.697 1.00 0.00 C ATOM 345 CG PRO A 24 -6.607 -7.649 -2.072 1.00 0.00 C ATOM 346 CD PRO A 24 -6.552 -7.010 -0.698 1.00 0.00 C ATOM 0 HA PRO A 24 -3.533 -6.250 -1.943 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.333 -7.235 -3.759 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.650 -8.371 -2.613 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.380 -7.183 -2.683 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.856 -8.707 -1.995 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.250 -6.177 -0.610 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.802 -7.720 0.090 1.00 0.00 H new ATOM 354 N VAL A 25 -5.085 -3.874 -1.740 1.00 0.00 N ATOM 355 CA VAL A 25 -5.500 -2.570 -2.277 1.00 0.00 C ATOM 356 C VAL A 25 -4.802 -1.426 -1.555 1.00 0.00 C ATOM 357 O VAL A 25 -4.711 -1.411 -0.326 1.00 0.00 O ATOM 358 CB VAL A 25 -7.023 -2.312 -2.142 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.464 -1.193 -3.074 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.856 -3.564 -2.382 1.00 0.00 C ATOM 0 H VAL A 25 -4.833 -3.872 -0.752 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.225 -2.605 -3.331 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.198 -2.007 -1.110 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.536 -1.028 -2.963 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.928 -0.278 -2.822 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.244 -1.470 -4.105 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.914 -3.323 -2.274 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.669 -3.938 -3.389 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.582 -4.328 -1.655 1.00 0.00 H new ATOM 370 N CYS A 26 -4.359 -0.454 -2.324 1.00 0.00 N ATOM 371 CA CYS A 26 -3.714 0.723 -1.790 1.00 0.00 C ATOM 372 C CYS A 26 -4.750 1.650 -1.171 1.00 0.00 C ATOM 373 O CYS A 26 -5.803 1.890 -1.761 1.00 0.00 O ATOM 374 CB CYS A 26 -2.967 1.434 -2.909 1.00 0.00 C ATOM 375 SG CYS A 26 -1.587 0.470 -3.595 1.00 0.00 S ATOM 0 H CYS A 26 -4.437 -0.460 -3.341 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.006 0.432 -1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.668 1.669 -3.710 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.584 2.383 -2.533 1.00 0.00 H new ATOM 380 N LYS A 27 -4.466 2.150 0.020 1.00 0.00 N ATOM 381 CA LYS A 27 -5.385 3.025 0.714 1.00 0.00 C ATOM 382 C LYS A 27 -4.639 4.220 1.291 1.00 0.00 C ATOM 383 O LYS A 27 -5.295 5.199 1.708 1.00 0.00 O ATOM 384 CB LYS A 27 -6.076 2.250 1.836 1.00 0.00 C ATOM 385 CG LYS A 27 -6.798 0.994 1.365 1.00 0.00 C ATOM 386 CD LYS A 27 -7.376 0.207 2.531 1.00 0.00 C ATOM 387 CE LYS A 27 -7.950 -1.127 2.075 1.00 0.00 C ATOM 388 NZ LYS A 27 -6.899 -2.037 1.539 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.394 4.164 1.324 1.00 0.00 O ATOM 0 H LYS A 27 -3.600 1.961 0.525 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.134 3.388 0.010 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.333 1.971 2.583 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.793 2.906 2.329 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.599 1.270 0.680 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.105 0.363 0.808 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.599 0.034 3.275 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.157 0.793 3.016 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.454 -1.610 2.913 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.704 -0.953 1.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.333 -2.724 0.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.186 -1.480 1.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.444 -2.543 2.325 1.00 0.00 H new TER 403 LYS A 27