USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 243 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 5 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 21 LYS NZ :NH3+ -110:sc= 0.119 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0254 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 168:sc= -0.17 (180deg=-0.197) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -90:sc= -2.6 USER MOD Single : A 24 ASN : amide:sc= -3.95! C(o=-4!,f=-9.6!) USER MOD Single : A 25 ASN :FLIP amide:sc= -2.11! C(o=-2.9!,f=-2.1!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -11.155 2.805 8.127 1.00 0.00 N ATOM 14 CA VAL A 2 -10.362 1.580 8.168 1.00 0.00 C ATOM 15 C VAL A 2 -9.404 1.511 6.985 1.00 0.00 C ATOM 16 O VAL A 2 -9.515 2.285 6.034 1.00 0.00 O ATOM 17 CB VAL A 2 -11.248 0.313 8.167 1.00 0.00 C ATOM 18 CG1 VAL A 2 -10.659 -0.749 9.084 1.00 0.00 C ATOM 19 CG2 VAL A 2 -12.678 0.643 8.577 1.00 0.00 C ATOM 0 HA VAL A 2 -9.798 1.610 9.100 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.273 -0.081 7.151 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.295 -1.634 9.071 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.660 -1.015 8.738 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.599 -0.360 10.100 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.278 -0.267 8.567 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.680 1.068 9.581 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.100 1.364 7.877 1.00 0.00 H new ATOM 29 N CYS A 3 -8.464 0.578 7.055 1.00 0.00 N ATOM 30 CA CYS A 3 -7.480 0.399 5.995 1.00 0.00 C ATOM 31 C CYS A 3 -8.133 -0.166 4.737 1.00 0.00 C ATOM 32 O CYS A 3 -8.759 -1.226 4.773 1.00 0.00 O ATOM 33 CB CYS A 3 -6.360 -0.531 6.464 1.00 0.00 C ATOM 34 SG CYS A 3 -5.072 -0.839 5.213 1.00 0.00 S ATOM 0 H CYS A 3 -8.362 -0.069 7.837 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.057 1.375 5.756 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.894 -0.102 7.351 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.796 -1.484 6.763 1.00 0.00 H new ATOM 39 N VAL A 4 -7.982 0.548 3.626 1.00 0.00 N ATOM 40 CA VAL A 4 -8.556 0.117 2.357 1.00 0.00 C ATOM 41 C VAL A 4 -7.464 -0.287 1.372 1.00 0.00 C ATOM 42 O VAL A 4 -6.341 0.212 1.435 1.00 0.00 O ATOM 43 CB VAL A 4 -9.418 1.226 1.725 1.00 0.00 C ATOM 44 CG1 VAL A 4 -10.204 0.683 0.542 1.00 0.00 C ATOM 45 CG2 VAL A 4 -10.352 1.833 2.761 1.00 0.00 C ATOM 0 H VAL A 4 -7.467 1.427 3.579 1.00 0.00 H new ATOM 0 HA VAL A 4 -9.188 -0.745 2.570 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.756 2.012 1.362 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -10.807 1.481 0.109 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.513 0.301 -0.210 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -10.856 -0.123 0.878 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.953 2.615 2.296 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -11.008 1.058 3.157 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.765 2.262 3.573 1.00 0.00 H new ATOM 55 N TYR A 5 -7.801 -1.196 0.462 1.00 0.00 N ATOM 56 CA TYR A 5 -6.850 -1.669 -0.536 1.00 0.00 C ATOM 57 C TYR A 5 -6.453 -0.549 -1.492 1.00 0.00 C ATOM 58 O TYR A 5 -5.269 -0.330 -1.750 1.00 0.00 O ATOM 59 CB TYR A 5 -7.442 -2.835 -1.322 1.00 0.00 C ATOM 60 CG TYR A 5 -6.401 -3.756 -1.917 1.00 0.00 C ATOM 61 CD1 TYR A 5 -5.507 -4.442 -1.105 1.00 0.00 C ATOM 62 CD2 TYR A 5 -6.313 -3.939 -3.291 1.00 0.00 C ATOM 63 CE1 TYR A 5 -4.553 -5.284 -1.646 1.00 0.00 C ATOM 64 CE2 TYR A 5 -5.363 -4.779 -3.840 1.00 0.00 C ATOM 65 CZ TYR A 5 -4.486 -5.449 -3.013 1.00 0.00 C ATOM 66 OH TYR A 5 -3.538 -6.287 -3.556 1.00 0.00 O ATOM 0 H TYR A 5 -8.727 -1.619 0.396 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.956 -2.007 -0.012 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -8.092 -3.412 -0.665 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -8.067 -2.442 -2.123 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.558 -4.316 -0.034 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.999 -3.416 -3.941 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.864 -5.809 -1.001 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.308 -4.910 -4.911 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.626 -6.292 -4.532 1.00 0.00 H new ATOM 76 N ARG A 6 -7.449 0.154 -2.018 1.00 0.00 N ATOM 77 CA ARG A 6 -7.207 1.248 -2.948 1.00 0.00 C ATOM 78 C ARG A 6 -6.468 2.397 -2.268 1.00 0.00 C ATOM 79 O ARG A 6 -5.611 3.042 -2.874 1.00 0.00 O ATOM 80 CB ARG A 6 -8.528 1.749 -3.525 1.00 0.00 C ATOM 81 CG ARG A 6 -8.422 2.236 -4.962 1.00 0.00 C ATOM 82 CD ARG A 6 -8.961 1.208 -5.944 1.00 0.00 C ATOM 83 NE ARG A 6 -7.938 0.763 -6.887 1.00 0.00 N ATOM 84 CZ ARG A 6 -7.557 1.463 -7.953 1.00 0.00 C ATOM 85 NH1 ARG A 6 -8.110 2.641 -8.214 1.00 0.00 N ATOM 86 NH2 ARG A 6 -6.619 0.985 -8.760 1.00 0.00 N ATOM 0 H ARG A 6 -8.434 -0.015 -1.815 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.580 0.870 -3.756 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.263 0.946 -3.476 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.902 2.562 -2.902 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.974 3.169 -5.072 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.380 2.453 -5.197 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.346 0.349 -5.395 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.799 1.636 -6.494 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.489 -0.137 -6.719 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.831 3.014 -7.596 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.814 3.173 -9.032 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.190 0.081 -8.564 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.327 1.522 -9.577 1.00 0.00 H new ATOM 100 N THR A 7 -6.800 2.643 -1.004 1.00 0.00 N ATOM 101 CA THR A 7 -6.163 3.710 -0.245 1.00 0.00 C ATOM 102 C THR A 7 -4.750 3.308 0.140 1.00 0.00 C ATOM 103 O THR A 7 -3.819 4.108 0.065 1.00 0.00 O ATOM 104 CB THR A 7 -6.977 4.032 1.008 1.00 0.00 C ATOM 105 OG1 THR A 7 -8.304 4.390 0.666 1.00 0.00 O ATOM 106 CG2 THR A 7 -6.393 5.162 1.828 1.00 0.00 C ATOM 0 H THR A 7 -7.505 2.118 -0.486 1.00 0.00 H new ATOM 0 HA THR A 7 -6.118 4.602 -0.871 1.00 0.00 H new ATOM 0 HB THR A 7 -6.956 3.122 1.607 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.809 4.591 1.481 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.019 5.339 2.702 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.387 4.895 2.151 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.352 6.067 1.222 1.00 0.00 H new ATOM 114 N CYS A 8 -4.600 2.053 0.540 1.00 0.00 N ATOM 115 CA CYS A 8 -3.298 1.526 0.928 1.00 0.00 C ATOM 116 C CYS A 8 -2.388 1.421 -0.290 1.00 0.00 C ATOM 117 O CYS A 8 -1.192 1.705 -0.215 1.00 0.00 O ATOM 118 CB CYS A 8 -3.456 0.154 1.590 1.00 0.00 C ATOM 119 SG CYS A 8 -1.882 -0.657 2.025 1.00 0.00 S ATOM 0 H CYS A 8 -5.364 1.380 0.605 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.845 2.210 1.646 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.055 0.267 2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.013 -0.498 0.918 1.00 0.00 H new ATOM 124 N ASP A 9 -2.970 1.015 -1.414 1.00 0.00 N ATOM 125 CA ASP A 9 -2.224 0.873 -2.655 1.00 0.00 C ATOM 126 C ASP A 9 -1.743 2.228 -3.160 1.00 0.00 C ATOM 127 O ASP A 9 -0.569 2.395 -3.485 1.00 0.00 O ATOM 128 CB ASP A 9 -3.090 0.196 -3.719 1.00 0.00 C ATOM 129 CG ASP A 9 -2.275 -0.300 -4.897 1.00 0.00 C ATOM 130 OD1 ASP A 9 -1.774 0.543 -5.670 1.00 0.00 O ATOM 131 OD2 ASP A 9 -2.137 -1.532 -5.046 1.00 0.00 O ATOM 0 H ASP A 9 -3.959 0.778 -1.489 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.351 0.251 -2.456 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.623 -0.642 -3.270 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.843 0.900 -4.072 1.00 0.00 H new ATOM 136 N LYS A 10 -2.657 3.193 -3.227 1.00 0.00 N ATOM 137 CA LYS A 10 -2.316 4.531 -3.698 1.00 0.00 C ATOM 138 C LYS A 10 -1.283 5.187 -2.788 1.00 0.00 C ATOM 139 O LYS A 10 -0.269 5.708 -3.255 1.00 0.00 O ATOM 140 CB LYS A 10 -3.568 5.400 -3.789 1.00 0.00 C ATOM 141 CG LYS A 10 -3.882 5.868 -5.201 1.00 0.00 C ATOM 142 CD LYS A 10 -5.315 6.363 -5.318 1.00 0.00 C ATOM 143 CE LYS A 10 -5.426 7.520 -6.297 1.00 0.00 C ATOM 144 NZ LYS A 10 -5.923 7.075 -7.629 1.00 0.00 N ATOM 0 H LYS A 10 -3.635 3.074 -2.962 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.881 4.436 -4.693 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.419 4.838 -3.404 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.443 6.271 -3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.196 6.667 -5.482 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.721 5.049 -5.901 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.958 5.546 -5.645 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.673 6.678 -4.338 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.100 8.275 -5.892 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.451 7.992 -6.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.985 7.893 -8.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.267 6.373 -8.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.865 6.647 -7.523 1.00 0.00 H new ATOM 158 N ASP A 11 -1.536 5.153 -1.485 1.00 0.00 N ATOM 159 CA ASP A 11 -0.616 5.735 -0.522 1.00 0.00 C ATOM 160 C ASP A 11 0.757 5.095 -0.659 1.00 0.00 C ATOM 161 O ASP A 11 1.782 5.776 -0.641 1.00 0.00 O ATOM 162 CB ASP A 11 -1.143 5.535 0.894 1.00 0.00 C ATOM 163 CG ASP A 11 -0.949 6.760 1.767 1.00 0.00 C ATOM 164 OD1 ASP A 11 0.152 7.349 1.726 1.00 0.00 O ATOM 165 OD2 ASP A 11 -1.897 7.130 2.490 1.00 0.00 O ATOM 0 H ASP A 11 -2.368 4.730 -1.074 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.531 6.803 -0.720 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.204 5.288 0.851 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.636 4.685 1.350 1.00 0.00 H new ATOM 170 N CYS A 12 0.760 3.776 -0.798 1.00 0.00 N ATOM 171 CA CYS A 12 1.998 3.021 -0.940 1.00 0.00 C ATOM 172 C CYS A 12 2.734 3.390 -2.226 1.00 0.00 C ATOM 173 O CYS A 12 3.922 3.713 -2.196 1.00 0.00 O ATOM 174 CB CYS A 12 1.708 1.520 -0.925 1.00 0.00 C ATOM 175 SG CYS A 12 3.186 0.485 -0.677 1.00 0.00 S ATOM 0 H CYS A 12 -0.085 3.205 -0.815 1.00 0.00 H new ATOM 0 HA CYS A 12 2.638 3.276 -0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.990 1.307 -0.133 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.236 1.242 -1.867 1.00 0.00 H new ATOM 180 N LYS A 13 2.032 3.335 -3.355 1.00 0.00 N ATOM 181 CA LYS A 13 2.643 3.659 -4.639 1.00 0.00 C ATOM 182 C LYS A 13 3.098 5.115 -4.678 1.00 0.00 C ATOM 183 O LYS A 13 4.004 5.469 -5.433 1.00 0.00 O ATOM 184 CB LYS A 13 1.673 3.377 -5.790 1.00 0.00 C ATOM 185 CG LYS A 13 0.364 4.141 -5.690 1.00 0.00 C ATOM 186 CD LYS A 13 0.514 5.578 -6.168 1.00 0.00 C ATOM 187 CE LYS A 13 -0.448 5.893 -7.303 1.00 0.00 C ATOM 188 NZ LYS A 13 -0.460 7.345 -7.634 1.00 0.00 N ATOM 0 H LYS A 13 1.048 3.071 -3.406 1.00 0.00 H new ATOM 0 HA LYS A 13 3.520 3.022 -4.759 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.159 3.629 -6.732 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.458 2.309 -5.818 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.398 3.637 -6.285 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.017 4.135 -4.657 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.333 6.259 -5.337 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.538 5.746 -6.501 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.166 5.321 -8.187 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.453 5.576 -7.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.964 7.492 -8.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.942 7.870 -6.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.517 7.688 -7.725 1.00 0.00 H new ATOM 202 N ARG A 14 2.468 5.956 -3.863 1.00 0.00 N ATOM 203 CA ARG A 14 2.820 7.370 -3.816 1.00 0.00 C ATOM 204 C ARG A 14 3.823 7.663 -2.699 1.00 0.00 C ATOM 205 O ARG A 14 4.127 8.824 -2.423 1.00 0.00 O ATOM 206 CB ARG A 14 1.565 8.225 -3.628 1.00 0.00 C ATOM 207 CG ARG A 14 0.946 8.692 -4.935 1.00 0.00 C ATOM 208 CD ARG A 14 1.482 10.052 -5.355 1.00 0.00 C ATOM 209 NE ARG A 14 2.400 9.952 -6.487 1.00 0.00 N ATOM 210 CZ ARG A 14 2.720 10.976 -7.276 1.00 0.00 C ATOM 211 NH1 ARG A 14 2.202 12.178 -7.057 1.00 0.00 N ATOM 212 NH2 ARG A 14 3.562 10.797 -8.285 1.00 0.00 N ATOM 0 H ARG A 14 1.716 5.684 -3.230 1.00 0.00 H new ATOM 0 HA ARG A 14 3.290 7.624 -4.766 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.825 7.652 -3.070 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.816 9.096 -3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.153 7.962 -5.717 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.137 8.745 -4.827 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.650 10.704 -5.620 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.995 10.516 -4.512 1.00 0.00 H new ATOM 0 HE ARG A 14 2.821 9.044 -6.685 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.555 12.321 -6.281 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.451 12.959 -7.664 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.964 9.875 -8.456 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.807 11.581 -8.890 1.00 0.00 H new ATOM 226 N ARG A 15 4.341 6.614 -2.062 1.00 0.00 N ATOM 227 CA ARG A 15 5.311 6.783 -0.987 1.00 0.00 C ATOM 228 C ARG A 15 6.688 6.281 -1.409 1.00 0.00 C ATOM 229 O ARG A 15 7.489 5.858 -0.575 1.00 0.00 O ATOM 230 CB ARG A 15 4.851 6.047 0.274 1.00 0.00 C ATOM 231 CG ARG A 15 5.184 6.784 1.562 1.00 0.00 C ATOM 232 CD ARG A 15 3.933 7.314 2.248 1.00 0.00 C ATOM 233 NE ARG A 15 4.037 8.740 2.550 1.00 0.00 N ATOM 234 CZ ARG A 15 4.718 9.232 3.583 1.00 0.00 C ATOM 235 NH1 ARG A 15 5.357 8.418 4.414 1.00 0.00 N ATOM 236 NH2 ARG A 15 4.761 10.542 3.785 1.00 0.00 N ATOM 0 H ARG A 15 4.105 5.644 -2.272 1.00 0.00 H new ATOM 0 HA ARG A 15 5.384 7.848 -0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.773 5.892 0.222 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.314 5.061 0.299 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.713 6.113 2.239 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.858 7.613 1.343 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.068 7.141 1.608 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.763 6.759 3.171 1.00 0.00 H new ATOM 0 HE ARG A 15 3.560 9.397 1.933 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.328 7.410 4.263 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.877 8.801 5.204 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.272 11.172 3.149 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.283 10.919 4.576 1.00 0.00 H new ATOM 250 N GLY A 16 6.959 6.333 -2.710 1.00 0.00 N ATOM 251 CA GLY A 16 8.240 5.885 -3.220 1.00 0.00 C ATOM 252 C GLY A 16 8.438 4.388 -3.077 1.00 0.00 C ATOM 253 O GLY A 16 9.448 3.939 -2.534 1.00 0.00 O ATOM 0 H GLY A 16 6.313 6.678 -3.420 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.323 6.159 -4.272 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.039 6.405 -2.691 1.00 0.00 H new ATOM 257 N TYR A 17 7.475 3.613 -3.566 1.00 0.00 N ATOM 258 CA TYR A 17 7.554 2.158 -3.492 1.00 0.00 C ATOM 259 C TYR A 17 7.146 1.523 -4.817 1.00 0.00 C ATOM 260 O TYR A 17 6.744 2.217 -5.750 1.00 0.00 O ATOM 261 CB TYR A 17 6.662 1.632 -2.367 1.00 0.00 C ATOM 262 CG TYR A 17 7.158 1.985 -0.984 1.00 0.00 C ATOM 263 CD1 TYR A 17 6.830 3.200 -0.400 1.00 0.00 C ATOM 264 CD2 TYR A 17 7.954 1.103 -0.263 1.00 0.00 C ATOM 265 CE1 TYR A 17 7.281 3.530 0.865 1.00 0.00 C ATOM 266 CE2 TYR A 17 8.409 1.425 1.002 1.00 0.00 C ATOM 267 CZ TYR A 17 8.069 2.639 1.561 1.00 0.00 C ATOM 268 OH TYR A 17 8.520 2.963 2.820 1.00 0.00 O ATOM 0 H TYR A 17 6.632 3.968 -4.017 1.00 0.00 H new ATOM 0 HA TYR A 17 8.589 1.887 -3.282 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.656 2.032 -2.496 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.587 0.548 -2.451 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.212 3.900 -0.943 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.221 0.151 -0.698 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.017 4.480 1.305 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.028 0.729 1.550 1.00 0.00 H new ATOM 0 HH TYR A 17 9.062 2.227 3.173 1.00 0.00 H new ATOM 278 N ARG A 18 7.253 0.200 -4.894 1.00 0.00 N ATOM 279 CA ARG A 18 6.893 -0.523 -6.109 1.00 0.00 C ATOM 280 C ARG A 18 5.646 -1.376 -5.895 1.00 0.00 C ATOM 281 O ARG A 18 4.908 -1.654 -6.840 1.00 0.00 O ATOM 282 CB ARG A 18 8.057 -1.400 -6.576 1.00 0.00 C ATOM 283 CG ARG A 18 8.424 -2.505 -5.599 1.00 0.00 C ATOM 284 CD ARG A 18 9.330 -3.541 -6.246 1.00 0.00 C ATOM 285 NE ARG A 18 8.748 -4.093 -7.468 1.00 0.00 N ATOM 286 CZ ARG A 18 7.916 -5.133 -7.493 1.00 0.00 C ATOM 287 NH1 ARG A 18 7.557 -5.736 -6.366 1.00 0.00 N ATOM 288 NH2 ARG A 18 7.438 -5.570 -8.650 1.00 0.00 N ATOM 0 H ARG A 18 7.585 -0.392 -4.132 1.00 0.00 H new ATOM 0 HA ARG A 18 6.673 0.214 -6.882 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.800 -1.847 -7.536 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.931 -0.770 -6.742 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.924 -2.074 -4.731 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.517 -2.989 -5.237 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.293 -3.086 -6.477 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.520 -4.348 -5.539 1.00 0.00 H new ATOM 0 HE ARG A 18 8.994 -3.655 -8.356 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.919 -5.404 -5.472 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.919 -6.532 -6.394 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.707 -5.110 -9.520 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.801 -6.366 -8.670 1.00 0.00 H new ATOM 302 N SER A 19 5.410 -1.788 -4.651 1.00 0.00 N ATOM 303 CA SER A 19 4.243 -2.607 -4.336 1.00 0.00 C ATOM 304 C SER A 19 3.742 -2.329 -2.923 1.00 0.00 C ATOM 305 O SER A 19 4.448 -1.741 -2.105 1.00 0.00 O ATOM 306 CB SER A 19 4.575 -4.092 -4.489 1.00 0.00 C ATOM 307 OG SER A 19 5.714 -4.279 -5.311 1.00 0.00 O ATOM 0 H SER A 19 6.005 -1.570 -3.852 1.00 0.00 H new ATOM 0 HA SER A 19 3.452 -2.345 -5.039 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.755 -4.530 -3.507 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.722 -4.616 -4.920 1.00 0.00 H new ATOM 0 HG SER A 19 5.432 -4.369 -6.245 1.00 0.00 H new ATOM 313 N GLY A 20 2.515 -2.759 -2.646 1.00 0.00 N ATOM 314 CA GLY A 20 1.931 -2.553 -1.334 1.00 0.00 C ATOM 315 C GLY A 20 0.801 -3.521 -1.050 1.00 0.00 C ATOM 316 O GLY A 20 0.232 -4.108 -1.971 1.00 0.00 O ATOM 0 H GLY A 20 1.914 -3.248 -3.309 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.703 -2.666 -0.573 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.558 -1.531 -1.261 1.00 0.00 H new ATOM 320 N LYS A 21 0.476 -3.691 0.226 1.00 0.00 N ATOM 321 CA LYS A 21 -0.594 -4.598 0.624 1.00 0.00 C ATOM 322 C LYS A 21 -1.027 -4.337 2.062 1.00 0.00 C ATOM 323 O LYS A 21 -0.193 -4.224 2.961 1.00 0.00 O ATOM 324 CB LYS A 21 -0.140 -6.052 0.467 1.00 0.00 C ATOM 325 CG LYS A 21 -1.113 -6.910 -0.325 1.00 0.00 C ATOM 326 CD LYS A 21 -2.217 -7.462 0.561 1.00 0.00 C ATOM 327 CE LYS A 21 -2.686 -8.826 0.081 1.00 0.00 C ATOM 328 NZ LYS A 21 -3.799 -8.717 -0.902 1.00 0.00 N ATOM 0 H LYS A 21 0.937 -3.214 1.001 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.450 -4.419 -0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.832 -6.069 -0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.003 -6.490 1.456 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.551 -6.318 -1.128 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.575 -7.734 -0.794 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.857 -7.540 1.587 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.058 -6.769 0.570 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.850 -9.357 -0.374 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.013 -9.419 0.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.680 -9.058 -0.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.915 -7.723 -1.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.580 -9.294 -1.739 1.00 0.00 H new ATOM 342 N CYS A 22 -2.335 -4.242 2.273 1.00 0.00 N ATOM 343 CA CYS A 22 -2.880 -3.995 3.602 1.00 0.00 C ATOM 344 C CYS A 22 -3.141 -5.308 4.335 1.00 0.00 C ATOM 345 O CYS A 22 -4.003 -6.092 3.937 1.00 0.00 O ATOM 346 CB CYS A 22 -4.174 -3.184 3.505 1.00 0.00 C ATOM 347 SG CYS A 22 -4.977 -2.864 5.110 1.00 0.00 S ATOM 0 H CYS A 22 -3.038 -4.332 1.540 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.145 -3.423 4.168 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.957 -2.231 3.024 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.875 -3.714 2.860 1.00 0.00 H new ATOM 352 N ILE A 23 -2.393 -5.537 5.408 1.00 0.00 N ATOM 353 CA ILE A 23 -2.542 -6.750 6.200 1.00 0.00 C ATOM 354 C ILE A 23 -2.654 -6.421 7.684 1.00 0.00 C ATOM 355 O ILE A 23 -1.937 -5.561 8.195 1.00 0.00 O ATOM 356 CB ILE A 23 -1.359 -7.712 5.984 1.00 0.00 C ATOM 357 CG1 ILE A 23 -1.115 -7.929 4.490 1.00 0.00 C ATOM 358 CG2 ILE A 23 -1.619 -9.039 6.682 1.00 0.00 C ATOM 359 CD1 ILE A 23 -2.258 -8.627 3.785 1.00 0.00 C ATOM 0 H ILE A 23 -1.676 -4.897 5.749 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.458 -7.238 5.867 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.464 -7.265 6.418 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.941 -6.964 4.015 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.206 -8.516 4.360 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.773 -9.707 6.519 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.747 -8.869 7.751 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.523 -9.493 6.276 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.015 -8.747 2.729 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -2.418 -9.607 4.234 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.165 -8.030 3.883 1.00 0.00 H new ATOM 371 N ASN A 24 -3.561 -7.109 8.374 1.00 0.00 N ATOM 372 CA ASN A 24 -3.769 -6.886 9.802 1.00 0.00 C ATOM 373 C ASN A 24 -3.896 -5.398 10.109 1.00 0.00 C ATOM 374 O ASN A 24 -3.125 -4.841 10.890 1.00 0.00 O ATOM 375 CB ASN A 24 -2.616 -7.477 10.603 1.00 0.00 C ATOM 376 CG ASN A 24 -2.459 -8.969 10.384 1.00 0.00 C ATOM 377 OD1 ASN A 24 -2.694 -9.475 9.287 1.00 0.00 O ATOM 378 ND2 ASN A 24 -2.061 -9.683 11.431 1.00 0.00 N ATOM 0 H ASN A 24 -4.163 -7.825 7.967 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.697 -7.381 10.087 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.690 -6.973 10.326 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.779 -7.284 11.663 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.939 -10.692 11.344 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -1.877 -9.222 12.322 1.00 0.00 H new ATOM 385 N ASN A 25 -4.873 -4.766 9.477 1.00 0.00 N ATOM 386 CA ASN A 25 -5.124 -3.338 9.657 1.00 0.00 C ATOM 387 C ASN A 25 -3.826 -2.535 9.585 1.00 0.00 C ATOM 388 O ASN A 25 -3.698 -1.484 10.213 1.00 0.00 O ATOM 389 CB ASN A 25 -5.834 -3.080 10.990 1.00 0.00 C ATOM 390 CG ASN A 25 -4.957 -3.378 12.191 1.00 0.00 C ATOM 391 OD1 ASN A 25 -5.245 -4.478 12.876 1.00 0.00 O flip ATOM 392 ND2 ASN A 25 -4.030 -2.628 12.499 1.00 0.00 N flip ATOM 0 H ASN A 25 -5.513 -5.223 8.827 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.772 -3.009 8.845 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.155 -2.039 11.030 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.734 -3.693 11.042 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.844 -1.793 11.944 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.448 -2.842 13.309 1.00 0.00 H new ATOM 399 N ALA A 26 -2.867 -3.039 8.813 1.00 0.00 N ATOM 400 CA ALA A 26 -1.581 -2.371 8.657 1.00 0.00 C ATOM 401 C ALA A 26 -1.162 -2.322 7.191 1.00 0.00 C ATOM 402 O ALA A 26 -0.820 -3.346 6.599 1.00 0.00 O ATOM 403 CB ALA A 26 -0.518 -3.073 9.489 1.00 0.00 C ATOM 0 H ALA A 26 -2.957 -3.908 8.286 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.686 -1.346 9.012 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.438 -2.564 9.363 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.805 -3.051 10.540 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.424 -4.108 9.160 1.00 0.00 H new ATOM 409 N CYS A 27 -1.192 -1.127 6.612 1.00 0.00 N ATOM 410 CA CYS A 27 -0.816 -0.943 5.215 1.00 0.00 C ATOM 411 C CYS A 27 0.674 -1.198 5.014 1.00 0.00 C ATOM 412 O CYS A 27 1.511 -0.378 5.392 1.00 0.00 O ATOM 413 CB CYS A 27 -1.172 0.472 4.753 1.00 0.00 C ATOM 414 SG CYS A 27 -0.836 0.791 2.990 1.00 0.00 S ATOM 0 H CYS A 27 -1.473 -0.270 7.089 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.372 -1.664 4.616 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.230 0.650 4.947 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.612 1.189 5.353 1.00 0.00 H new ATOM 419 N LYS A 28 1.000 -2.341 4.418 1.00 0.00 N ATOM 420 CA LYS A 28 2.390 -2.704 4.167 1.00 0.00 C ATOM 421 C LYS A 28 2.852 -2.178 2.812 1.00 0.00 C ATOM 422 O LYS A 28 2.035 -1.853 1.950 1.00 0.00 O ATOM 423 CB LYS A 28 2.560 -4.224 4.223 1.00 0.00 C ATOM 424 CG LYS A 28 3.862 -4.665 4.871 1.00 0.00 C ATOM 425 CD LYS A 28 3.757 -6.076 5.427 1.00 0.00 C ATOM 426 CE LYS A 28 4.934 -6.407 6.331 1.00 0.00 C ATOM 427 NZ LYS A 28 4.803 -7.760 6.940 1.00 0.00 N ATOM 0 H LYS A 28 0.320 -3.032 4.100 1.00 0.00 H new ATOM 0 HA LYS A 28 3.005 -2.248 4.943 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.725 -4.655 4.775 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.514 -4.624 3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.668 -4.620 4.138 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.122 -3.975 5.674 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.827 -6.180 5.986 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.716 -6.790 4.605 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.859 -6.355 5.756 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.007 -5.659 7.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.625 -7.948 7.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.934 -7.802 7.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.759 -8.477 6.188 1.00 0.00 H new ATOM 441 N CYS A 29 4.167 -2.096 2.630 1.00 0.00 N ATOM 442 CA CYS A 29 4.733 -1.606 1.380 1.00 0.00 C ATOM 443 C CYS A 29 5.915 -2.460 0.936 1.00 0.00 C ATOM 444 O CYS A 29 6.483 -3.212 1.729 1.00 0.00 O ATOM 445 CB CYS A 29 5.170 -0.156 1.534 1.00 0.00 C ATOM 446 SG CYS A 29 3.877 1.066 1.140 1.00 0.00 S ATOM 0 H CYS A 29 4.858 -2.362 3.331 1.00 0.00 H new ATOM 0 HA CYS A 29 3.960 -1.670 0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.503 0.003 2.560 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.030 0.022 0.888 1.00 0.00 H new ATOM 451 N TYR A 30 6.285 -2.338 -0.335 1.00 0.00 N ATOM 452 CA TYR A 30 7.403 -3.096 -0.882 1.00 0.00 C ATOM 453 C TYR A 30 8.220 -2.235 -1.844 1.00 0.00 C ATOM 454 O TYR A 30 7.743 -1.876 -2.921 1.00 0.00 O ATOM 455 CB TYR A 30 6.895 -4.345 -1.605 1.00 0.00 C ATOM 456 CG TYR A 30 5.928 -5.169 -0.785 1.00 0.00 C ATOM 457 CD1 TYR A 30 4.630 -4.729 -0.557 1.00 0.00 C ATOM 458 CD2 TYR A 30 6.313 -6.386 -0.238 1.00 0.00 C ATOM 459 CE1 TYR A 30 3.744 -5.479 0.192 1.00 0.00 C ATOM 460 CE2 TYR A 30 5.433 -7.142 0.512 1.00 0.00 C ATOM 461 CZ TYR A 30 4.150 -6.684 0.724 1.00 0.00 C ATOM 462 OH TYR A 30 3.270 -7.434 1.471 1.00 0.00 O ATOM 0 H TYR A 30 5.826 -1.721 -1.005 1.00 0.00 H new ATOM 0 HA TYR A 30 8.045 -3.400 -0.055 1.00 0.00 H new ATOM 0 HB2 TYR A 30 6.407 -4.044 -2.532 1.00 0.00 H new ATOM 0 HB3 TYR A 30 7.747 -4.967 -1.880 1.00 0.00 H new ATOM 0 HD1 TYR A 30 4.308 -3.785 -0.972 1.00 0.00 H new ATOM 0 HD2 TYR A 30 7.317 -6.748 -0.402 1.00 0.00 H new ATOM 0 HE1 TYR A 30 2.738 -5.123 0.360 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.748 -8.087 0.930 1.00 0.00 H new ATOM 0 HH TYR A 30 3.713 -8.255 1.771 1.00 0.00 H new ATOM 472 N PRO A 31 9.465 -1.885 -1.465 1.00 0.00 N ATOM 473 CA PRO A 31 10.340 -1.061 -2.300 1.00 0.00 C ATOM 474 C PRO A 31 11.008 -1.863 -3.412 1.00 0.00 C ATOM 475 O PRO A 31 10.652 -3.014 -3.660 1.00 0.00 O ATOM 476 CB PRO A 31 11.383 -0.556 -1.306 1.00 0.00 C ATOM 477 CG PRO A 31 11.486 -1.644 -0.293 1.00 0.00 C ATOM 478 CD PRO A 31 10.115 -2.262 -0.193 1.00 0.00 C ATOM 0 HA PRO A 31 9.794 -0.270 -2.814 1.00 0.00 H new ATOM 0 HB2 PRO A 31 12.341 -0.374 -1.793 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.074 0.384 -0.849 1.00 0.00 H new ATOM 0 HG2 PRO A 31 12.226 -2.386 -0.594 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.805 -1.248 0.671 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.172 -3.344 -0.078 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.565 -1.879 0.666 1.00 0.00 H new ATOM 486 N TYR A 32 11.978 -1.245 -4.079 1.00 0.00 N ATOM 487 CA TYR A 32 12.696 -1.901 -5.165 1.00 0.00 C ATOM 488 C TYR A 32 13.909 -2.660 -4.635 1.00 0.00 C ATOM 489 O TYR A 32 14.061 -3.850 -4.985 1.00 0.00 O ATOM 490 CB TYR A 32 13.138 -0.871 -6.206 1.00 0.00 C ATOM 491 CG TYR A 32 12.173 -0.725 -7.361 1.00 0.00 C ATOM 492 CD1 TYR A 32 12.224 -1.589 -8.448 1.00 0.00 C ATOM 493 CD2 TYR A 32 11.211 0.277 -7.364 1.00 0.00 C ATOM 494 CE1 TYR A 32 11.344 -1.459 -9.505 1.00 0.00 C ATOM 495 CE2 TYR A 32 10.327 0.414 -8.418 1.00 0.00 C ATOM 496 CZ TYR A 32 10.398 -0.456 -9.485 1.00 0.00 C ATOM 497 OH TYR A 32 9.519 -0.323 -10.536 1.00 0.00 O ATOM 498 OXT TYR A 32 14.697 -2.059 -3.876 1.00 0.00 O ATOM 0 H TYR A 32 12.284 -0.291 -3.886 1.00 0.00 H new ATOM 0 HA TYR A 32 12.021 -2.616 -5.635 1.00 0.00 H new ATOM 0 HB2 TYR A 32 13.258 0.097 -5.719 1.00 0.00 H new ATOM 0 HB3 TYR A 32 14.116 -1.156 -6.594 1.00 0.00 H new ATOM 0 HD1 TYR A 32 12.964 -2.375 -8.467 1.00 0.00 H new ATOM 0 HD2 TYR A 32 11.153 0.960 -6.529 1.00 0.00 H new ATOM 0 HE1 TYR A 32 11.397 -2.139 -10.342 1.00 0.00 H new ATOM 0 HE2 TYR A 32 9.585 1.198 -8.406 1.00 0.00 H new ATOM 0 HH TYR A 32 8.917 0.431 -10.365 1.00 0.00 H new