USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 254 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 GLY N :NH3+ -113:sc= 0.152 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -40:sc= 0.121 USER MOD Single : A 5 SER OG : rot 82:sc= 0.403 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -28:sc= 0.0991 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.348 -10.357 11.694 1.00 0.00 N ATOM 2 CA GLY A 1 13.308 -10.358 10.602 1.00 0.00 C ATOM 3 C GLY A 1 12.999 -9.263 9.611 1.00 0.00 C ATOM 4 O GLY A 1 11.964 -8.627 9.734 1.00 0.00 O ATOM 0 H1 GLY A 1 12.827 -10.087 12.577 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.590 -9.676 11.489 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.940 -11.308 11.798 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.315 -10.222 10.998 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.291 -11.325 10.099 1.00 0.00 H new ATOM 8 N ILE A 2 13.889 -9.044 8.615 1.00 0.00 N ATOM 9 CA ILE A 2 13.639 -8.007 7.614 1.00 0.00 C ATOM 10 C ILE A 2 12.692 -8.577 6.584 1.00 0.00 C ATOM 11 O ILE A 2 11.699 -7.934 6.284 1.00 0.00 O ATOM 12 CB ILE A 2 14.958 -7.494 6.958 1.00 0.00 C ATOM 13 CG1 ILE A 2 15.883 -6.879 8.055 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.640 -6.470 5.831 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.286 -6.462 7.538 1.00 0.00 C ATOM 0 H ILE A 2 14.760 -9.561 8.493 1.00 0.00 H new ATOM 0 HA ILE A 2 13.191 -7.137 8.094 1.00 0.00 H new ATOM 0 HB ILE A 2 15.486 -8.329 6.498 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.391 -6.006 8.483 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.005 -7.603 8.861 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.571 -6.121 5.383 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.027 -6.948 5.067 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.100 -5.622 6.252 1.00 0.00 H new ATOM 0 HD11 ILE A 2 17.867 -6.044 8.360 1.00 0.00 H new ATOM 0 HD12 ILE A 2 17.800 -7.335 7.137 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.177 -5.713 6.753 1.00 0.00 H new ATOM 27 N LEU A 3 12.972 -9.776 6.024 1.00 0.00 N ATOM 28 CA LEU A 3 12.079 -10.324 5.005 1.00 0.00 C ATOM 29 C LEU A 3 10.692 -10.451 5.589 1.00 0.00 C ATOM 30 O LEU A 3 9.758 -10.014 4.937 1.00 0.00 O ATOM 31 CB LEU A 3 12.527 -11.703 4.435 1.00 0.00 C ATOM 32 CG LEU A 3 13.585 -11.633 3.287 1.00 0.00 C ATOM 33 CD1 LEU A 3 12.990 -11.095 1.952 1.00 0.00 C ATOM 34 CD2 LEU A 3 14.848 -10.822 3.685 1.00 0.00 C ATOM 0 H LEU A 3 13.779 -10.355 6.255 1.00 0.00 H new ATOM 0 HA LEU A 3 12.102 -9.629 4.165 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.937 -12.300 5.250 1.00 0.00 H new ATOM 0 HB3 LEU A 3 11.647 -12.229 4.066 1.00 0.00 H new ATOM 0 HG LEU A 3 13.893 -12.665 3.119 1.00 0.00 H new ATOM 0 HD11 LEU A 3 13.770 -11.068 1.191 1.00 0.00 H new ATOM 0 HD12 LEU A 3 12.184 -11.751 1.623 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.599 -10.089 2.107 1.00 0.00 H new ATOM 0 HD21 LEU A 3 15.548 -10.806 2.850 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.561 -9.801 3.937 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.323 -11.288 4.548 1.00 0.00 H new ATOM 46 N SER A 4 10.528 -11.030 6.801 1.00 0.00 N ATOM 47 CA SER A 4 9.184 -11.157 7.362 1.00 0.00 C ATOM 48 C SER A 4 8.452 -9.836 7.269 1.00 0.00 C ATOM 49 O SER A 4 7.286 -9.829 6.905 1.00 0.00 O ATOM 50 CB SER A 4 9.169 -11.630 8.841 1.00 0.00 C ATOM 51 OG SER A 4 9.703 -10.639 9.732 1.00 0.00 O ATOM 0 H SER A 4 11.282 -11.399 7.381 1.00 0.00 H new ATOM 0 HA SER A 4 8.686 -11.924 6.769 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.146 -11.867 9.135 1.00 0.00 H new ATOM 0 HB3 SER A 4 9.748 -12.549 8.933 1.00 0.00 H new ATOM 0 HG SER A 4 10.482 -10.212 9.318 1.00 0.00 H new ATOM 57 N SER A 5 9.128 -8.706 7.583 1.00 0.00 N ATOM 58 CA SER A 5 8.467 -7.407 7.490 1.00 0.00 C ATOM 59 C SER A 5 8.172 -7.062 6.048 1.00 0.00 C ATOM 60 O SER A 5 7.058 -6.652 5.765 1.00 0.00 O ATOM 61 CB SER A 5 9.339 -6.290 8.120 1.00 0.00 C ATOM 62 OG SER A 5 9.665 -6.675 9.466 1.00 0.00 O ATOM 0 H SER A 5 10.100 -8.677 7.892 1.00 0.00 H new ATOM 0 HA SER A 5 7.530 -7.474 8.043 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.248 -6.144 7.536 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.802 -5.342 8.116 1.00 0.00 H new ATOM 0 HG SER A 5 10.425 -7.293 9.454 1.00 0.00 H new ATOM 68 N PHE A 6 9.150 -7.211 5.123 1.00 0.00 N ATOM 69 CA PHE A 6 8.902 -6.833 3.732 1.00 0.00 C ATOM 70 C PHE A 6 7.811 -7.712 3.167 1.00 0.00 C ATOM 71 O PHE A 6 6.776 -7.187 2.792 1.00 0.00 O ATOM 72 CB PHE A 6 10.156 -6.882 2.812 1.00 0.00 C ATOM 73 CG PHE A 6 10.878 -5.524 2.802 1.00 0.00 C ATOM 74 CD1 PHE A 6 11.513 -5.055 3.957 1.00 0.00 C ATOM 75 CD2 PHE A 6 10.900 -4.735 1.644 1.00 0.00 C ATOM 76 CE1 PHE A 6 12.130 -3.800 3.967 1.00 0.00 C ATOM 77 CE2 PHE A 6 11.513 -3.480 1.652 1.00 0.00 C ATOM 78 CZ PHE A 6 12.125 -3.008 2.816 1.00 0.00 C ATOM 0 H PHE A 6 10.082 -7.578 5.314 1.00 0.00 H new ATOM 0 HA PHE A 6 8.598 -5.786 3.749 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.837 -7.659 3.159 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.859 -7.149 1.798 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.527 -5.666 4.847 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.439 -5.100 0.738 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.611 -3.443 4.866 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.514 -2.874 0.758 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.592 -2.034 2.826 1.00 0.00 H new ATOM 88 N LYS A 7 8.000 -9.048 3.085 1.00 0.00 N ATOM 89 CA LYS A 7 6.945 -9.879 2.507 1.00 0.00 C ATOM 90 C LYS A 7 5.637 -9.609 3.216 1.00 0.00 C ATOM 91 O LYS A 7 4.604 -9.647 2.569 1.00 0.00 O ATOM 92 CB LYS A 7 7.306 -11.393 2.468 1.00 0.00 C ATOM 93 CG LYS A 7 7.285 -12.101 3.854 1.00 0.00 C ATOM 94 CD LYS A 7 5.892 -12.686 4.224 1.00 0.00 C ATOM 95 CE LYS A 7 5.889 -13.297 5.651 1.00 0.00 C ATOM 96 NZ LYS A 7 4.574 -13.896 5.979 1.00 0.00 N ATOM 0 H LYS A 7 8.834 -9.546 3.397 1.00 0.00 H new ATOM 0 HA LYS A 7 6.835 -9.598 1.460 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.608 -11.902 1.804 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.299 -11.505 2.033 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.021 -12.905 3.855 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.589 -11.390 4.622 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.139 -11.900 4.162 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.614 -13.451 3.499 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.666 -14.058 5.724 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.131 -12.524 6.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.604 -14.296 6.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.837 -13.163 5.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.356 -14.650 5.297 1.00 0.00 H new ATOM 110 N GLY A 8 5.633 -9.318 4.537 1.00 0.00 N ATOM 111 CA GLY A 8 4.368 -9.024 5.205 1.00 0.00 C ATOM 112 C GLY A 8 3.745 -7.756 4.668 1.00 0.00 C ATOM 113 O GLY A 8 2.543 -7.741 4.452 1.00 0.00 O ATOM 0 H GLY A 8 6.461 -9.283 5.132 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.679 -9.857 5.067 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.535 -8.924 6.277 1.00 0.00 H new ATOM 117 N VAL A 9 4.547 -6.681 4.477 1.00 0.00 N ATOM 118 CA VAL A 9 4.001 -5.377 4.091 1.00 0.00 C ATOM 119 C VAL A 9 4.240 -5.109 2.619 1.00 0.00 C ATOM 120 O VAL A 9 3.285 -4.907 1.884 1.00 0.00 O ATOM 121 CB VAL A 9 4.638 -4.267 4.985 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.143 -2.853 4.575 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.328 -4.534 6.485 1.00 0.00 C ATOM 0 H VAL A 9 5.561 -6.699 4.585 1.00 0.00 H new ATOM 0 HA VAL A 9 2.922 -5.375 4.247 1.00 0.00 H new ATOM 0 HB VAL A 9 5.717 -4.299 4.836 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.606 -2.105 5.218 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.415 -2.659 3.538 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.059 -2.802 4.681 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.779 -3.751 7.095 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.249 -4.537 6.639 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.738 -5.501 6.775 1.00 0.00 H new ATOM 133 N ALA A 10 5.515 -5.084 2.171 1.00 0.00 N ATOM 134 CA ALA A 10 5.821 -4.706 0.793 1.00 0.00 C ATOM 135 C ALA A 10 5.138 -5.570 -0.245 1.00 0.00 C ATOM 136 O ALA A 10 4.942 -5.074 -1.343 1.00 0.00 O ATOM 137 CB ALA A 10 7.349 -4.763 0.526 1.00 0.00 C ATOM 0 H ALA A 10 6.329 -5.318 2.740 1.00 0.00 H new ATOM 0 HA ALA A 10 5.441 -3.689 0.693 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.549 -4.477 -0.507 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.862 -4.075 1.199 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.711 -5.777 0.698 1.00 0.00 H new ATOM 143 N LYS A 11 4.787 -6.846 0.045 1.00 0.00 N ATOM 144 CA LYS A 11 4.227 -7.709 -1.000 1.00 0.00 C ATOM 145 C LYS A 11 3.176 -7.030 -1.855 1.00 0.00 C ATOM 146 O LYS A 11 3.179 -7.268 -3.053 1.00 0.00 O ATOM 147 CB LYS A 11 3.639 -9.045 -0.460 1.00 0.00 C ATOM 148 CG LYS A 11 2.431 -8.849 0.499 1.00 0.00 C ATOM 149 CD LYS A 11 1.867 -10.209 0.996 1.00 0.00 C ATOM 150 CE LYS A 11 0.714 -10.001 2.016 1.00 0.00 C ATOM 151 NZ LYS A 11 0.150 -11.292 2.471 1.00 0.00 N ATOM 0 H LYS A 11 4.880 -7.281 0.963 1.00 0.00 H new ATOM 0 HA LYS A 11 5.093 -7.933 -1.622 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.327 -9.662 -1.303 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.423 -9.592 0.063 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.739 -8.248 1.355 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.645 -8.294 -0.014 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.504 -10.787 0.146 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.665 -10.789 1.459 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.084 -9.442 2.875 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.073 -9.400 1.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.617 -11.115 3.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.225 -11.814 1.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.895 -11.854 2.929 1.00 0.00 H new ATOM 165 N GLY A 12 2.276 -6.196 -1.275 1.00 0.00 N ATOM 166 CA GLY A 12 1.213 -5.568 -2.063 1.00 0.00 C ATOM 167 C GLY A 12 1.427 -4.078 -2.152 1.00 0.00 C ATOM 168 O GLY A 12 0.460 -3.333 -2.114 1.00 0.00 O ATOM 0 H GLY A 12 2.273 -5.953 -0.284 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.193 -5.998 -3.064 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.245 -5.775 -1.607 1.00 0.00 H new ATOM 172 N VAL A 13 2.694 -3.623 -2.278 1.00 0.00 N ATOM 173 CA VAL A 13 2.955 -2.186 -2.315 1.00 0.00 C ATOM 174 C VAL A 13 2.388 -1.571 -3.574 1.00 0.00 C ATOM 175 O VAL A 13 1.949 -0.437 -3.502 1.00 0.00 O ATOM 176 CB VAL A 13 4.470 -1.848 -2.153 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.311 -2.225 -3.406 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.687 -0.348 -1.808 1.00 0.00 C ATOM 0 H VAL A 13 3.520 -4.216 -2.353 1.00 0.00 H new ATOM 0 HA VAL A 13 2.447 -1.747 -1.457 1.00 0.00 H new ATOM 0 HB VAL A 13 4.821 -2.460 -1.322 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.356 -1.967 -3.234 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.228 -3.296 -3.591 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.939 -1.677 -4.272 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.754 -0.149 -1.703 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.280 0.272 -2.607 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.180 -0.113 -0.872 1.00 0.00 H new ATOM 188 N ALA A 14 2.388 -2.273 -4.732 1.00 0.00 N ATOM 189 CA ALA A 14 1.965 -1.639 -5.984 1.00 0.00 C ATOM 190 C ALA A 14 0.725 -0.787 -5.803 1.00 0.00 C ATOM 191 O ALA A 14 0.788 0.404 -6.066 1.00 0.00 O ATOM 192 CB ALA A 14 1.726 -2.682 -7.109 1.00 0.00 C ATOM 0 H ALA A 14 2.669 -3.250 -4.817 1.00 0.00 H new ATOM 0 HA ALA A 14 2.786 -0.988 -6.283 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.414 -2.170 -8.019 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.649 -3.230 -7.299 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.947 -3.379 -6.800 1.00 0.00 H new ATOM 198 N LYS A 15 -0.408 -1.368 -5.347 1.00 0.00 N ATOM 199 CA LYS A 15 -1.610 -0.564 -5.124 1.00 0.00 C ATOM 200 C LYS A 15 -1.531 0.138 -3.788 1.00 0.00 C ATOM 201 O LYS A 15 -1.850 1.314 -3.718 1.00 0.00 O ATOM 202 CB LYS A 15 -2.904 -1.427 -5.106 1.00 0.00 C ATOM 203 CG LYS A 15 -3.240 -2.007 -6.507 1.00 0.00 C ATOM 204 CD LYS A 15 -4.523 -2.884 -6.444 1.00 0.00 C ATOM 205 CE LYS A 15 -4.940 -3.466 -7.825 1.00 0.00 C ATOM 206 NZ LYS A 15 -5.421 -2.438 -8.778 1.00 0.00 N ATOM 0 H LYS A 15 -0.506 -2.361 -5.134 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.656 0.146 -5.949 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.784 -2.245 -4.395 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.739 -0.820 -4.756 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.384 -1.194 -7.218 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.403 -2.603 -6.870 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.359 -3.705 -5.746 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.344 -2.287 -6.047 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.088 -3.986 -8.263 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.725 -4.208 -7.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.682 -2.892 -9.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.252 -1.957 -8.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.667 -1.742 -8.948 1.00 0.00 H new ATOM 220 N ASP A 16 -1.140 -0.575 -2.708 1.00 0.00 N ATOM 221 CA ASP A 16 -1.271 0.006 -1.372 1.00 0.00 C ATOM 222 C ASP A 16 -0.506 1.309 -1.261 1.00 0.00 C ATOM 223 O ASP A 16 -0.966 2.181 -0.542 1.00 0.00 O ATOM 224 CB ASP A 16 -0.844 -1.000 -0.266 1.00 0.00 C ATOM 225 CG ASP A 16 -1.374 -0.671 1.108 1.00 0.00 C ATOM 226 OD1 ASP A 16 -2.102 0.345 1.268 1.00 0.00 O ATOM 227 OD2 ASP A 16 -1.069 -1.450 2.052 1.00 0.00 O ATOM 0 H ASP A 16 -0.747 -1.516 -2.739 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.326 0.230 -1.216 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.185 -1.997 -0.546 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.245 -1.036 -0.224 1.00 0.00 H new ATOM 232 N LEU A 17 0.639 1.479 -1.964 1.00 0.00 N ATOM 233 CA LEU A 17 1.374 2.747 -1.894 1.00 0.00 C ATOM 234 C LEU A 17 0.406 3.876 -2.174 1.00 0.00 C ATOM 235 O LEU A 17 0.304 4.798 -1.380 1.00 0.00 O ATOM 236 CB LEU A 17 2.570 2.875 -2.896 1.00 0.00 C ATOM 237 CG LEU A 17 3.879 3.431 -2.256 1.00 0.00 C ATOM 238 CD1 LEU A 17 5.032 3.439 -3.299 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.677 4.864 -1.694 1.00 0.00 C ATOM 0 H LEU A 17 1.058 0.771 -2.567 1.00 0.00 H new ATOM 0 HA LEU A 17 1.806 2.789 -0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.776 1.895 -3.326 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.274 3.528 -3.717 1.00 0.00 H new ATOM 0 HG LEU A 17 4.141 2.773 -1.428 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.938 3.830 -2.836 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.213 2.423 -3.649 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.754 4.070 -4.143 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.610 5.218 -1.256 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.378 5.533 -2.501 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.900 4.849 -0.929 1.00 0.00 H new ATOM 251 N ALA A 18 -0.320 3.795 -3.313 1.00 0.00 N ATOM 252 CA ALA A 18 -1.316 4.819 -3.621 1.00 0.00 C ATOM 253 C ALA A 18 -2.336 4.851 -2.507 1.00 0.00 C ATOM 254 O ALA A 18 -2.730 5.930 -2.096 1.00 0.00 O ATOM 255 CB ALA A 18 -2.014 4.543 -4.977 1.00 0.00 C ATOM 0 H ALA A 18 -0.232 3.053 -4.007 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.816 5.784 -3.703 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.748 5.324 -5.174 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.270 4.535 -5.774 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.515 3.576 -4.938 1.00 0.00 H new ATOM 261 N GLY A 19 -2.765 3.681 -1.986 1.00 0.00 N ATOM 262 CA GLY A 19 -3.671 3.683 -0.841 1.00 0.00 C ATOM 263 C GLY A 19 -3.192 4.591 0.272 1.00 0.00 C ATOM 264 O GLY A 19 -4.039 5.217 0.888 1.00 0.00 O ATOM 0 H GLY A 19 -2.504 2.758 -2.333 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.662 4.002 -1.165 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.772 2.667 -0.459 1.00 0.00 H new ATOM 268 N LYS A 20 -1.869 4.682 0.563 1.00 0.00 N ATOM 269 CA LYS A 20 -1.409 5.578 1.628 1.00 0.00 C ATOM 270 C LYS A 20 -1.338 7.001 1.115 1.00 0.00 C ATOM 271 O LYS A 20 -2.002 7.865 1.666 1.00 0.00 O ATOM 272 CB LYS A 20 0.000 5.258 2.215 1.00 0.00 C ATOM 273 CG LYS A 20 0.063 4.017 3.151 1.00 0.00 C ATOM 274 CD LYS A 20 -0.051 2.673 2.386 1.00 0.00 C ATOM 275 CE LYS A 20 0.257 1.441 3.285 1.00 0.00 C ATOM 276 NZ LYS A 20 -0.852 1.113 4.212 1.00 0.00 N ATOM 0 H LYS A 20 -1.132 4.161 0.087 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.142 5.436 2.422 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.694 5.105 1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.351 6.129 2.769 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.001 4.034 3.705 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.741 4.081 3.884 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.057 2.577 1.977 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.637 2.682 1.541 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.462 0.578 2.652 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.161 1.635 3.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.592 0.285 4.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.033 1.924 4.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.710 0.899 3.665 1.00 0.00 H new ATOM 290 N LEU A 21 -0.509 7.279 0.083 1.00 0.00 N ATOM 291 CA LEU A 21 -0.267 8.671 -0.299 1.00 0.00 C ATOM 292 C LEU A 21 -1.544 9.277 -0.826 1.00 0.00 C ATOM 293 O LEU A 21 -1.865 10.398 -0.463 1.00 0.00 O ATOM 294 CB LEU A 21 0.842 8.832 -1.377 1.00 0.00 C ATOM 295 CG LEU A 21 2.251 8.314 -0.953 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.257 8.532 -2.118 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.787 8.996 0.337 1.00 0.00 C ATOM 0 H LEU A 21 -0.017 6.581 -0.476 1.00 0.00 H new ATOM 0 HA LEU A 21 0.076 9.184 0.600 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.532 8.302 -2.278 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.923 9.887 -1.639 1.00 0.00 H new ATOM 0 HG LEU A 21 2.148 7.252 -0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.241 8.170 -1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.919 7.984 -2.998 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.317 9.595 -2.353 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.770 8.593 0.580 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.865 10.071 0.175 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.102 8.803 1.162 1.00 0.00 H new ATOM 309 N LEU A 22 -2.280 8.534 -1.681 1.00 0.00 N ATOM 310 CA LEU A 22 -3.535 9.033 -2.233 1.00 0.00 C ATOM 311 C LEU A 22 -4.681 8.433 -1.449 1.00 0.00 C ATOM 312 O LEU A 22 -5.634 7.963 -2.048 1.00 0.00 O ATOM 313 CB LEU A 22 -3.584 8.692 -3.750 1.00 0.00 C ATOM 314 CG LEU A 22 -2.307 9.111 -4.540 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.472 8.741 -6.041 1.00 0.00 C ATOM 316 CD2 LEU A 22 -1.999 10.628 -4.396 1.00 0.00 C ATOM 0 H LEU A 22 -2.021 7.598 -1.994 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.615 10.116 -2.144 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.733 7.618 -3.865 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.450 9.183 -4.194 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.463 8.567 -4.115 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.577 9.036 -6.589 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.618 7.665 -6.137 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.337 9.262 -6.451 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.101 10.872 -4.963 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.839 11.208 -4.779 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.841 10.869 -3.345 1.00 0.00 H new ATOM 328 N GLU A 23 -4.617 8.444 -0.097 1.00 0.00 N ATOM 329 CA GLU A 23 -5.728 7.910 0.689 1.00 0.00 C ATOM 330 C GLU A 23 -6.943 8.788 0.494 1.00 0.00 C ATOM 331 O GLU A 23 -8.043 8.265 0.415 1.00 0.00 O ATOM 332 CB GLU A 23 -5.381 7.831 2.202 1.00 0.00 C ATOM 333 CG GLU A 23 -6.452 7.051 3.008 1.00 0.00 C ATOM 334 CD GLU A 23 -6.049 6.981 4.460 1.00 0.00 C ATOM 335 OE1 GLU A 23 -6.404 7.917 5.226 1.00 0.00 O ATOM 336 OE2 GLU A 23 -5.372 5.989 4.845 1.00 0.00 O ATOM 0 H GLU A 23 -3.833 8.805 0.447 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.931 6.897 0.342 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.412 7.348 2.326 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.288 8.839 2.605 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.421 7.542 2.913 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.564 6.045 2.603 1.00 0.00 H new ATOM 343 N THR A 24 -6.764 10.126 0.402 1.00 0.00 N ATOM 344 CA THR A 24 -7.907 11.020 0.219 1.00 0.00 C ATOM 345 C THR A 24 -8.729 10.678 -1.008 1.00 0.00 C ATOM 346 O THR A 24 -9.882 11.081 -1.028 1.00 0.00 O ATOM 347 CB THR A 24 -7.440 12.496 0.080 1.00 0.00 C ATOM 348 OG1 THR A 24 -6.436 12.534 -0.949 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.891 13.060 1.420 1.00 0.00 C ATOM 0 H THR A 24 -5.858 10.592 0.451 1.00 0.00 H new ATOM 0 HA THR A 24 -8.526 10.891 1.107 1.00 0.00 H new ATOM 0 HB THR A 24 -8.287 13.128 -0.186 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.120 13.455 -1.064 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.576 14.094 1.278 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.672 13.020 2.179 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.039 12.462 1.744 1.00 0.00 H new ATOM 357 N LEU A 25 -8.181 9.969 -2.026 1.00 0.00 N ATOM 358 CA LEU A 25 -8.929 9.732 -3.266 1.00 0.00 C ATOM 359 C LEU A 25 -8.785 8.319 -3.800 1.00 0.00 C ATOM 360 O LEU A 25 -9.804 7.733 -4.132 1.00 0.00 O ATOM 361 CB LEU A 25 -8.612 10.873 -4.279 1.00 0.00 C ATOM 362 CG LEU A 25 -7.135 10.960 -4.775 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.904 10.120 -6.065 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.730 12.435 -5.057 1.00 0.00 C ATOM 0 H LEU A 25 -7.245 9.564 -2.007 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.998 9.782 -3.058 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.259 10.750 -5.148 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.876 11.825 -3.817 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.515 10.553 -3.977 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.863 10.209 -6.376 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.135 9.074 -5.864 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.552 10.488 -6.860 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.696 12.469 -5.401 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.382 12.851 -5.825 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.827 13.020 -4.143 1.00 0.00 H new ATOM 376 N LYS A 26 -7.580 7.707 -3.900 1.00 0.00 N ATOM 377 CA LYS A 26 -7.509 6.334 -4.395 1.00 0.00 C ATOM 378 C LYS A 26 -8.277 5.455 -3.437 1.00 0.00 C ATOM 379 O LYS A 26 -9.142 4.716 -3.881 1.00 0.00 O ATOM 380 CB LYS A 26 -6.048 5.813 -4.503 1.00 0.00 C ATOM 381 CG LYS A 26 -5.930 4.381 -5.105 1.00 0.00 C ATOM 382 CD LYS A 26 -6.100 4.357 -6.651 1.00 0.00 C ATOM 383 CE LYS A 26 -5.650 3.013 -7.294 1.00 0.00 C ATOM 384 NZ LYS A 26 -6.505 1.864 -6.919 1.00 0.00 N ATOM 0 H LYS A 26 -6.686 8.130 -3.653 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.934 6.309 -5.399 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.471 6.504 -5.118 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.597 5.817 -3.511 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.958 3.962 -4.845 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.685 3.739 -4.652 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.146 4.539 -6.898 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.523 5.173 -7.087 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.653 3.119 -8.379 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.622 2.803 -6.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.150 1.002 -7.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.484 1.738 -5.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.482 2.044 -7.226 1.00 0.00 H new ATOM 398 N CYS A 27 -7.970 5.522 -2.120 1.00 0.00 N ATOM 399 CA CYS A 27 -8.613 4.607 -1.181 1.00 0.00 C ATOM 400 C CYS A 27 -10.111 4.799 -1.198 1.00 0.00 C ATOM 401 O CYS A 27 -10.819 3.807 -1.144 1.00 0.00 O ATOM 402 CB CYS A 27 -8.104 4.764 0.272 1.00 0.00 C ATOM 403 SG CYS A 27 -8.884 3.500 1.331 1.00 0.00 S ATOM 0 H CYS A 27 -7.306 6.177 -1.707 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.352 3.603 -1.515 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.019 4.660 0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.339 5.761 0.645 1.00 0.00 H new ATOM 408 N LYS A 28 -10.620 6.049 -1.271 1.00 0.00 N ATOM 409 CA LYS A 28 -12.071 6.232 -1.330 1.00 0.00 C ATOM 410 C LYS A 28 -12.601 5.569 -2.583 1.00 0.00 C ATOM 411 O LYS A 28 -13.605 4.878 -2.504 1.00 0.00 O ATOM 412 CB LYS A 28 -12.505 7.729 -1.341 1.00 0.00 C ATOM 413 CG LYS A 28 -12.606 8.355 0.080 1.00 0.00 C ATOM 414 CD LYS A 28 -11.282 8.287 0.886 1.00 0.00 C ATOM 415 CE LYS A 28 -11.427 8.974 2.272 1.00 0.00 C ATOM 416 NZ LYS A 28 -10.214 8.790 3.101 1.00 0.00 N ATOM 0 H LYS A 28 -10.068 6.907 -1.289 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.483 5.781 -0.427 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.791 8.302 -1.932 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.472 7.815 -1.837 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.912 9.397 -0.012 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.388 7.842 0.639 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.991 7.246 1.023 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.485 8.769 0.321 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.615 10.039 2.133 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.291 8.563 2.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.346 9.261 4.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.049 7.775 3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.394 9.205 2.614 1.00 0.00 H new ATOM 430 N ILE A 29 -11.949 5.776 -3.749 1.00 0.00 N ATOM 431 CA ILE A 29 -12.495 5.237 -4.995 1.00 0.00 C ATOM 432 C ILE A 29 -12.517 3.725 -4.916 1.00 0.00 C ATOM 433 O ILE A 29 -13.596 3.153 -4.946 1.00 0.00 O ATOM 434 CB ILE A 29 -11.739 5.773 -6.252 1.00 0.00 C ATOM 435 CG1 ILE A 29 -12.025 7.299 -6.434 1.00 0.00 C ATOM 436 CG2 ILE A 29 -12.143 4.970 -7.522 1.00 0.00 C ATOM 437 CD1 ILE A 29 -11.004 8.016 -7.358 1.00 0.00 C ATOM 0 H ILE A 29 -11.076 6.294 -3.845 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.521 5.586 -5.115 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.668 5.638 -6.104 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -13.026 7.426 -6.845 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.018 7.781 -5.456 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.605 5.360 -8.386 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.892 3.918 -7.383 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -13.216 5.068 -7.689 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.265 9.071 -7.438 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.003 7.920 -6.937 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.027 7.560 -8.348 1.00 0.00 H new ATOM 449 N THR A 30 -11.349 3.049 -4.819 1.00 0.00 N ATOM 450 CA THR A 30 -11.361 1.585 -4.789 1.00 0.00 C ATOM 451 C THR A 30 -11.986 1.046 -3.522 1.00 0.00 C ATOM 452 O THR A 30 -12.408 -0.100 -3.532 1.00 0.00 O ATOM 453 CB THR A 30 -9.946 0.964 -4.979 1.00 0.00 C ATOM 454 OG1 THR A 30 -10.046 -0.425 -5.336 1.00 0.00 O ATOM 455 CG2 THR A 30 -9.028 1.121 -3.737 1.00 0.00 C ATOM 0 H THR A 30 -10.426 3.480 -4.763 1.00 0.00 H new ATOM 0 HA THR A 30 -11.976 1.287 -5.638 1.00 0.00 H new ATOM 0 HB THR A 30 -9.480 1.525 -5.789 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.877 -0.797 -4.973 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.059 0.665 -3.941 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.892 2.180 -3.517 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.488 0.628 -2.880 1.00 0.00 H new ATOM 463 N GLY A 31 -12.045 1.829 -2.420 1.00 0.00 N ATOM 464 CA GLY A 31 -12.541 1.287 -1.157 1.00 0.00 C ATOM 465 C GLY A 31 -11.456 0.431 -0.550 1.00 0.00 C ATOM 466 O GLY A 31 -11.704 -0.730 -0.265 1.00 0.00 O ATOM 0 H GLY A 31 -11.762 2.808 -2.388 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.812 2.095 -0.477 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.441 0.696 -1.325 1.00 0.00 H new ATOM 470 N CYS A 32 -10.239 0.993 -0.356 1.00 0.00 N ATOM 471 CA CYS A 32 -9.137 0.193 0.176 1.00 0.00 C ATOM 472 C CYS A 32 -9.454 -0.214 1.591 1.00 0.00 C ATOM 473 O CYS A 32 -9.657 -1.381 1.885 1.00 0.00 O ATOM 474 CB CYS A 32 -7.754 0.902 0.132 1.00 0.00 C ATOM 475 SG CYS A 32 -7.456 2.069 1.509 1.00 0.00 S ATOM 0 H CYS A 32 -10.010 1.967 -0.556 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.048 -0.677 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.971 0.144 0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.667 1.442 -0.811 1.00 0.00 H new TER 480 CYS A 32