USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 7 SER OG : rot 180:sc= 1.01 USER MOD Set 1.2: A 11 LYS NZ :NH3+ -164:sc= 1.2 (180deg=0) USER MOD Single : A 1 PHE N :NH3+ -122:sc= 0.144 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 179:sc= 1.22 (180deg=1.2) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 141:sc= 1.78 (180deg=-0.578) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.053 0.152 -0.130 1.00 0.00 N ATOM 2 CA PHE A 1 1.257 0.116 -0.913 1.00 0.00 C ATOM 3 C PHE A 1 1.446 1.495 -1.525 1.00 0.00 C ATOM 4 O PHE A 1 0.812 2.468 -1.122 1.00 0.00 O ATOM 5 CB PHE A 1 1.171 -1.030 -1.964 1.00 0.00 C ATOM 6 CG PHE A 1 2.501 -1.416 -2.559 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.519 -1.939 -1.745 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.739 -1.268 -3.936 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.753 -2.308 -2.296 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.971 -1.635 -4.492 1.00 0.00 C ATOM 11 CZ PHE A 1 4.978 -2.158 -3.670 1.00 0.00 C ATOM 0 H1 PHE A 1 0.271 -0.102 0.854 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.351 1.110 -0.159 1.00 0.00 H new ATOM 0 H3 PHE A 1 -0.634 -0.525 -0.518 1.00 0.00 H new ATOM 0 HA PHE A 1 2.134 -0.108 -0.306 1.00 0.00 H new ATOM 0 HB2 PHE A 1 0.726 -1.907 -1.494 1.00 0.00 H new ATOM 0 HB3 PHE A 1 0.500 -0.724 -2.767 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.349 -2.058 -0.685 1.00 0.00 H new ATOM 0 HD2 PHE A 1 1.964 -0.867 -4.572 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.530 -2.708 -1.662 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.144 -1.515 -5.551 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.928 -2.445 -4.096 1.00 0.00 H new ATOM 21 N LEU A 2 2.352 1.635 -2.510 1.00 0.00 N ATOM 22 CA LEU A 2 2.653 2.889 -3.170 1.00 0.00 C ATOM 23 C LEU A 2 1.447 3.504 -3.906 1.00 0.00 C ATOM 24 O LEU A 2 0.656 2.771 -4.509 1.00 0.00 O ATOM 25 CB LEU A 2 3.836 2.730 -4.168 1.00 0.00 C ATOM 26 CG LEU A 2 5.247 2.729 -3.532 1.00 0.00 C ATOM 27 CD1 LEU A 2 5.535 1.518 -2.632 1.00 0.00 C ATOM 28 CD2 LEU A 2 6.314 2.807 -4.635 1.00 0.00 C ATOM 0 H LEU A 2 2.900 0.852 -2.867 1.00 0.00 H new ATOM 0 HA LEU A 2 2.931 3.575 -2.370 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.703 1.798 -4.717 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.785 3.539 -4.897 1.00 0.00 H new ATOM 0 HG LEU A 2 5.282 3.606 -2.886 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.544 1.597 -2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.817 1.495 -1.813 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.449 0.602 -3.216 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.306 2.806 -4.183 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.216 1.947 -5.297 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.178 3.724 -5.209 1.00 0.00 H new ATOM 40 N PRO A 3 1.280 4.839 -3.953 1.00 0.00 N ATOM 41 CA PRO A 3 0.082 5.506 -4.482 1.00 0.00 C ATOM 42 C PRO A 3 -0.070 5.357 -5.987 1.00 0.00 C ATOM 43 O PRO A 3 -1.067 5.802 -6.557 1.00 0.00 O ATOM 44 CB PRO A 3 0.261 6.977 -4.065 1.00 0.00 C ATOM 45 CG PRO A 3 1.773 7.152 -3.918 1.00 0.00 C ATOM 46 CD PRO A 3 2.199 5.805 -3.340 1.00 0.00 C ATOM 0 HA PRO A 3 -0.832 5.062 -4.087 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.146 7.655 -4.816 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.256 7.190 -3.129 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.254 7.355 -4.875 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.024 7.978 -3.253 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.236 5.577 -3.585 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.119 5.796 -2.253 1.00 0.00 H new ATOM 54 N ILE A 4 0.896 4.707 -6.657 1.00 0.00 N ATOM 55 CA ILE A 4 0.846 4.301 -8.047 1.00 0.00 C ATOM 56 C ILE A 4 -0.358 3.409 -8.316 1.00 0.00 C ATOM 57 O ILE A 4 -1.055 3.591 -9.312 1.00 0.00 O ATOM 58 CB ILE A 4 2.133 3.578 -8.449 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.403 4.394 -8.087 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.109 3.233 -9.957 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.478 5.795 -8.712 1.00 0.00 C ATOM 0 H ILE A 4 1.773 4.443 -6.208 1.00 0.00 H new ATOM 0 HA ILE A 4 0.748 5.204 -8.650 1.00 0.00 H new ATOM 0 HB ILE A 4 2.179 2.651 -7.877 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.455 4.494 -7.003 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.281 3.827 -8.397 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.031 2.719 -10.227 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.258 2.586 -10.169 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.021 4.151 -10.539 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.401 6.284 -8.399 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.463 5.710 -9.799 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.624 6.387 -8.382 1.00 0.00 H new ATOM 73 N LEU A 5 -0.684 2.467 -7.402 1.00 0.00 N ATOM 74 CA LEU A 5 -1.854 1.611 -7.529 1.00 0.00 C ATOM 75 C LEU A 5 -3.170 2.378 -7.524 1.00 0.00 C ATOM 76 O LEU A 5 -4.031 2.160 -8.372 1.00 0.00 O ATOM 77 CB LEU A 5 -1.901 0.540 -6.413 1.00 0.00 C ATOM 78 CG LEU A 5 -0.666 -0.384 -6.332 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.903 -1.453 -5.256 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.331 -1.065 -7.669 1.00 0.00 C ATOM 0 H LEU A 5 -0.135 2.290 -6.561 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.746 1.132 -8.502 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.021 1.044 -5.454 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.787 -0.077 -6.562 1.00 0.00 H new ATOM 0 HG LEU A 5 0.188 0.243 -6.075 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.033 -2.107 -5.196 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.061 -0.970 -4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.783 -2.042 -5.516 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.546 -1.700 -7.544 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.177 -1.673 -7.989 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.125 -0.305 -8.423 1.00 0.00 H new ATOM 92 N ALA A 6 -3.328 3.357 -6.608 1.00 0.00 N ATOM 93 CA ALA A 6 -4.470 4.253 -6.564 1.00 0.00 C ATOM 94 C ALA A 6 -4.580 5.124 -7.812 1.00 0.00 C ATOM 95 O ALA A 6 -5.651 5.310 -8.389 1.00 0.00 O ATOM 96 CB ALA A 6 -4.371 5.138 -5.306 1.00 0.00 C ATOM 0 H ALA A 6 -2.646 3.538 -5.872 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.372 3.642 -6.527 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.226 5.813 -5.268 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.366 4.507 -4.417 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.450 5.720 -5.342 1.00 0.00 H new ATOM 102 N SER A 7 -3.434 5.643 -8.296 1.00 0.00 N ATOM 103 CA SER A 7 -3.334 6.402 -9.536 1.00 0.00 C ATOM 104 C SER A 7 -3.755 5.594 -10.761 1.00 0.00 C ATOM 105 O SER A 7 -4.526 6.066 -11.597 1.00 0.00 O ATOM 106 CB SER A 7 -1.879 6.923 -9.720 1.00 0.00 C ATOM 107 OG SER A 7 -1.749 7.946 -10.717 1.00 0.00 O ATOM 0 H SER A 7 -2.539 5.538 -7.818 1.00 0.00 H new ATOM 0 HA SER A 7 -4.026 7.240 -9.454 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.519 7.311 -8.767 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.235 6.085 -9.987 1.00 0.00 H new ATOM 0 HG SER A 7 -0.812 8.226 -10.778 1.00 0.00 H new ATOM 113 N LEU A 8 -3.305 4.329 -10.879 1.00 0.00 N ATOM 114 CA LEU A 8 -3.768 3.410 -11.905 1.00 0.00 C ATOM 115 C LEU A 8 -5.242 3.053 -11.768 1.00 0.00 C ATOM 116 O LEU A 8 -5.991 3.123 -12.739 1.00 0.00 O ATOM 117 CB LEU A 8 -2.934 2.106 -11.893 1.00 0.00 C ATOM 118 CG LEU A 8 -1.468 2.282 -12.346 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.663 1.013 -12.032 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.359 2.621 -13.841 1.00 0.00 C ATOM 0 H LEU A 8 -2.606 3.926 -10.255 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.638 3.934 -12.852 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.943 1.693 -10.884 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.417 1.375 -12.541 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.054 3.124 -11.791 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.369 1.148 -12.355 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.685 0.824 -10.959 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.101 0.165 -12.559 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.310 2.735 -14.113 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.801 1.817 -14.430 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.889 3.552 -14.043 1.00 0.00 H new ATOM 132 N ALA A 9 -5.723 2.717 -10.556 1.00 0.00 N ATOM 133 CA ALA A 9 -7.105 2.344 -10.319 1.00 0.00 C ATOM 134 C ALA A 9 -8.104 3.445 -10.654 1.00 0.00 C ATOM 135 O ALA A 9 -9.090 3.217 -11.352 1.00 0.00 O ATOM 136 CB ALA A 9 -7.271 1.926 -8.846 1.00 0.00 C ATOM 0 H ALA A 9 -5.147 2.701 -9.715 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.327 1.514 -10.990 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.308 1.645 -8.662 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.621 1.077 -8.633 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.001 2.760 -8.198 1.00 0.00 H new ATOM 142 N ALA A 10 -7.832 4.694 -10.234 1.00 0.00 N ATOM 143 CA ALA A 10 -8.679 5.834 -10.521 1.00 0.00 C ATOM 144 C ALA A 10 -8.820 6.160 -12.005 1.00 0.00 C ATOM 145 O ALA A 10 -9.898 6.483 -12.496 1.00 0.00 O ATOM 146 CB ALA A 10 -8.122 7.062 -9.773 1.00 0.00 C ATOM 0 H ALA A 10 -7.007 4.928 -9.682 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.681 5.572 -10.181 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.749 7.929 -9.979 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.118 6.864 -8.701 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.105 7.262 -10.109 1.00 0.00 H new ATOM 152 N LYS A 11 -7.717 6.085 -12.776 1.00 0.00 N ATOM 153 CA LYS A 11 -7.722 6.546 -14.154 1.00 0.00 C ATOM 154 C LYS A 11 -7.762 5.410 -15.167 1.00 0.00 C ATOM 155 O LYS A 11 -7.870 5.657 -16.372 1.00 0.00 O ATOM 156 CB LYS A 11 -6.502 7.478 -14.370 1.00 0.00 C ATOM 157 CG LYS A 11 -6.718 8.839 -13.669 1.00 0.00 C ATOM 158 CD LYS A 11 -5.443 9.660 -13.392 1.00 0.00 C ATOM 159 CE LYS A 11 -4.531 8.965 -12.375 1.00 0.00 C ATOM 160 NZ LYS A 11 -3.480 9.855 -11.838 1.00 0.00 N ATOM 0 H LYS A 11 -6.823 5.710 -12.459 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.643 7.103 -14.327 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.602 7.002 -13.980 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.343 7.635 -15.437 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.389 9.440 -14.283 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.226 8.662 -12.721 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.899 9.813 -14.324 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.719 10.646 -13.019 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.136 8.588 -11.551 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.062 8.101 -12.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.743 9.284 -11.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.059 10.403 -12.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.898 10.506 -11.143 1.00 0.00 H new ATOM 174 N PHE A 12 -7.728 4.137 -14.721 1.00 0.00 N ATOM 175 CA PHE A 12 -7.779 2.988 -15.613 1.00 0.00 C ATOM 176 C PHE A 12 -8.628 1.839 -15.089 1.00 0.00 C ATOM 177 O PHE A 12 -8.834 0.879 -15.823 1.00 0.00 O ATOM 178 CB PHE A 12 -6.363 2.413 -15.926 1.00 0.00 C ATOM 179 CG PHE A 12 -5.546 3.361 -16.760 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.759 4.355 -16.155 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.533 3.243 -18.161 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.999 5.237 -16.934 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.769 4.118 -18.945 1.00 0.00 C ATOM 184 CZ PHE A 12 -4.006 5.119 -18.330 1.00 0.00 C ATOM 0 H PHE A 12 -7.665 3.890 -13.733 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.239 3.387 -16.517 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.840 2.207 -14.992 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.465 1.463 -16.450 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.740 4.440 -15.079 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.118 2.470 -18.638 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.409 6.007 -16.459 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.768 4.021 -20.021 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.423 5.800 -18.932 1.00 0.00 H new ATOM 194 N GLY A 13 -9.205 1.896 -13.870 1.00 0.00 N ATOM 195 CA GLY A 13 -10.089 0.854 -13.321 1.00 0.00 C ATOM 196 C GLY A 13 -11.221 0.338 -14.195 1.00 0.00 C ATOM 197 O GLY A 13 -11.267 -0.865 -14.454 1.00 0.00 O ATOM 0 H GLY A 13 -9.066 2.680 -13.233 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.468 0.002 -13.044 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.528 1.241 -12.401 1.00 0.00 H new ATOM 201 N PRO A 14 -12.140 1.151 -14.720 1.00 0.00 N ATOM 202 CA PRO A 14 -13.205 0.660 -15.595 1.00 0.00 C ATOM 203 C PRO A 14 -12.664 0.216 -16.942 1.00 0.00 C ATOM 204 O PRO A 14 -13.250 -0.654 -17.580 1.00 0.00 O ATOM 205 CB PRO A 14 -14.185 1.843 -15.704 1.00 0.00 C ATOM 206 CG PRO A 14 -13.360 3.076 -15.317 1.00 0.00 C ATOM 207 CD PRO A 14 -12.391 2.524 -14.273 1.00 0.00 C ATOM 0 HA PRO A 14 -13.696 -0.229 -15.200 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.582 1.935 -16.715 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.037 1.713 -15.037 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -12.834 3.496 -16.175 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.986 3.869 -14.908 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.471 3.107 -14.234 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.825 2.546 -13.273 1.00 0.00 H new ATOM 215 N LYS A 15 -11.538 0.795 -17.404 1.00 0.00 N ATOM 216 CA LYS A 15 -10.858 0.361 -18.611 1.00 0.00 C ATOM 217 C LYS A 15 -10.286 -1.041 -18.455 1.00 0.00 C ATOM 218 O LYS A 15 -10.417 -1.873 -19.345 1.00 0.00 O ATOM 219 CB LYS A 15 -9.720 1.335 -19.013 1.00 0.00 C ATOM 220 CG LYS A 15 -10.171 2.794 -19.203 1.00 0.00 C ATOM 221 CD LYS A 15 -8.965 3.731 -19.397 1.00 0.00 C ATOM 222 CE LYS A 15 -9.322 5.220 -19.356 1.00 0.00 C ATOM 223 NZ LYS A 15 -8.115 6.018 -19.042 1.00 0.00 N ATOM 0 H LYS A 15 -11.083 1.580 -16.938 1.00 0.00 H new ATOM 0 HA LYS A 15 -11.609 0.354 -19.401 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.944 1.304 -18.248 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.268 0.983 -19.940 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.831 2.863 -20.068 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.748 3.115 -18.335 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.228 3.523 -18.622 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.494 3.507 -20.354 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.735 5.531 -20.316 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.092 5.398 -18.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.360 7.029 -19.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.749 5.741 -18.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.387 5.845 -19.764 1.00 0.00 H new ATOM 237 N LEU A 16 -9.678 -1.343 -17.291 1.00 0.00 N ATOM 238 CA LEU A 16 -9.163 -2.649 -16.922 1.00 0.00 C ATOM 239 C LEU A 16 -10.244 -3.714 -16.859 1.00 0.00 C ATOM 240 O LEU A 16 -10.076 -4.811 -17.385 1.00 0.00 O ATOM 241 CB LEU A 16 -8.414 -2.552 -15.570 1.00 0.00 C ATOM 242 CG LEU A 16 -7.690 -3.837 -15.113 1.00 0.00 C ATOM 243 CD1 LEU A 16 -6.616 -4.295 -16.113 1.00 0.00 C ATOM 244 CD2 LEU A 16 -7.061 -3.623 -13.728 1.00 0.00 C ATOM 0 H LEU A 16 -9.533 -0.645 -16.561 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.471 -2.959 -17.705 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.681 -1.748 -15.639 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.129 -2.266 -14.799 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.439 -4.627 -15.060 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.138 -5.202 -15.743 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.080 -4.497 -17.078 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.867 -3.511 -16.227 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.553 -4.535 -13.414 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.342 -2.805 -13.777 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.841 -3.377 -13.008 1.00 0.00 H new ATOM 256 N PHE A 17 -11.420 -3.383 -16.285 1.00 0.00 N ATOM 257 CA PHE A 17 -12.599 -4.238 -16.297 1.00 0.00 C ATOM 258 C PHE A 17 -13.056 -4.561 -17.725 1.00 0.00 C ATOM 259 O PHE A 17 -13.312 -5.708 -18.083 1.00 0.00 O ATOM 260 CB PHE A 17 -13.723 -3.526 -15.495 1.00 0.00 C ATOM 261 CG PHE A 17 -14.927 -4.405 -15.290 1.00 0.00 C ATOM 262 CD1 PHE A 17 -14.896 -5.442 -14.345 1.00 0.00 C ATOM 263 CD2 PHE A 17 -16.096 -4.198 -16.040 1.00 0.00 C ATOM 264 CE1 PHE A 17 -16.016 -6.260 -14.149 1.00 0.00 C ATOM 265 CE2 PHE A 17 -17.219 -5.014 -15.848 1.00 0.00 C ATOM 266 CZ PHE A 17 -17.178 -6.045 -14.900 1.00 0.00 C ATOM 0 H PHE A 17 -11.567 -2.500 -15.797 1.00 0.00 H new ATOM 0 HA PHE A 17 -12.356 -5.193 -15.832 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.333 -3.216 -14.525 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.023 -2.620 -16.022 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -14.001 -5.611 -13.764 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -16.130 -3.403 -16.771 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -15.983 -7.056 -13.419 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -18.114 -4.849 -16.429 1.00 0.00 H new ATOM 0 HZ PHE A 17 -18.043 -6.674 -14.749 1.00 0.00 H new ATOM 276 N CYS A 18 -13.088 -3.546 -18.611 1.00 0.00 N ATOM 277 CA CYS A 18 -13.334 -3.732 -20.030 1.00 0.00 C ATOM 278 C CYS A 18 -12.291 -4.570 -20.762 1.00 0.00 C ATOM 279 O CYS A 18 -12.635 -5.320 -21.673 1.00 0.00 O ATOM 280 CB CYS A 18 -13.489 -2.374 -20.756 1.00 0.00 C ATOM 281 SG CYS A 18 -15.048 -1.548 -20.328 1.00 0.00 S ATOM 0 H CYS A 18 -12.941 -2.572 -18.347 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.266 -4.296 -20.065 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.652 -1.726 -20.496 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.446 -2.532 -21.834 1.00 0.00 H new ATOM 286 N LEU A 19 -10.992 -4.472 -20.408 1.00 0.00 N ATOM 287 CA LEU A 19 -9.913 -5.254 -20.999 1.00 0.00 C ATOM 288 C LEU A 19 -10.073 -6.759 -20.840 1.00 0.00 C ATOM 289 O LEU A 19 -9.722 -7.507 -21.751 1.00 0.00 O ATOM 290 CB LEU A 19 -8.511 -4.836 -20.483 1.00 0.00 C ATOM 291 CG LEU A 19 -7.992 -3.487 -21.030 1.00 0.00 C ATOM 292 CD1 LEU A 19 -6.702 -3.080 -20.302 1.00 0.00 C ATOM 293 CD2 LEU A 19 -7.738 -3.527 -22.546 1.00 0.00 C ATOM 0 H LEU A 19 -10.669 -3.829 -19.685 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.987 -5.023 -22.062 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.541 -4.783 -19.395 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.796 -5.616 -20.744 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.772 -2.748 -20.846 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.346 -2.128 -20.696 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.903 -2.979 -19.235 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.940 -3.844 -20.457 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.375 -2.555 -22.880 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.992 -4.290 -22.770 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.667 -3.765 -23.064 1.00 0.00 H new ATOM 305 N VAL A 20 -10.658 -7.238 -19.719 1.00 0.00 N ATOM 306 CA VAL A 20 -10.934 -8.652 -19.460 1.00 0.00 C ATOM 307 C VAL A 20 -11.788 -9.288 -20.557 1.00 0.00 C ATOM 308 O VAL A 20 -11.539 -10.403 -21.010 1.00 0.00 O ATOM 309 CB VAL A 20 -11.613 -8.843 -18.102 1.00 0.00 C ATOM 310 CG1 VAL A 20 -11.866 -10.338 -17.811 1.00 0.00 C ATOM 311 CG2 VAL A 20 -10.716 -8.254 -16.996 1.00 0.00 C ATOM 0 H VAL A 20 -10.955 -6.629 -18.956 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.968 -9.157 -19.452 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.574 -8.329 -18.123 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -12.349 -10.443 -16.840 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.511 -10.755 -18.584 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.916 -10.873 -17.803 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -11.197 -8.389 -16.027 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.753 -8.765 -16.997 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -10.562 -7.191 -17.180 1.00 0.00 H new ATOM 321 N THR A 21 -12.784 -8.548 -21.078 1.00 0.00 N ATOM 322 CA THR A 21 -13.684 -9.023 -22.129 1.00 0.00 C ATOM 323 C THR A 21 -13.142 -8.682 -23.514 1.00 0.00 C ATOM 324 O THR A 21 -13.849 -8.745 -24.517 1.00 0.00 O ATOM 325 CB THR A 21 -15.093 -8.428 -22.010 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.445 -8.243 -20.647 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.144 -9.389 -22.585 1.00 0.00 C ATOM 0 H THR A 21 -12.983 -7.595 -20.774 1.00 0.00 H new ATOM 0 HA THR A 21 -13.744 -10.104 -22.000 1.00 0.00 H new ATOM 0 HB THR A 21 -15.078 -7.483 -22.553 1.00 0.00 H new ATOM 0 HG1 THR A 21 -16.346 -7.861 -20.591 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.135 -8.945 -22.489 1.00 0.00 H new ATOM 0 HG22 THR A 21 -15.930 -9.575 -23.638 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.114 -10.331 -22.037 1.00 0.00 H new ATOM 335 N LYS A 22 -11.852 -8.286 -23.611 1.00 0.00 N ATOM 336 CA LYS A 22 -11.184 -7.839 -24.827 1.00 0.00 C ATOM 337 C LYS A 22 -11.807 -6.557 -25.383 1.00 0.00 C ATOM 338 O LYS A 22 -12.084 -6.412 -26.579 1.00 0.00 O ATOM 339 CB LYS A 22 -11.046 -8.977 -25.883 1.00 0.00 C ATOM 340 CG LYS A 22 -9.945 -8.740 -26.935 1.00 0.00 C ATOM 341 CD LYS A 22 -9.947 -9.766 -28.088 1.00 0.00 C ATOM 342 CE LYS A 22 -9.576 -11.195 -27.666 1.00 0.00 C ATOM 343 NZ LYS A 22 -9.531 -12.085 -28.851 1.00 0.00 N ATOM 0 H LYS A 22 -11.232 -8.274 -22.801 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.161 -7.577 -24.555 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.841 -9.914 -25.365 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -12.001 -9.098 -26.395 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.064 -7.740 -27.352 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.974 -8.766 -26.441 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.937 -9.780 -28.544 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.248 -9.434 -28.855 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.607 -11.194 -27.166 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.305 -11.570 -26.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.279 -13.049 -28.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.464 -12.098 -29.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.819 -11.733 -29.522 1.00 0.00 H new ATOM 357 N LYS A 23 -12.053 -5.592 -24.468 1.00 0.00 N ATOM 358 CA LYS A 23 -12.787 -4.358 -24.680 1.00 0.00 C ATOM 359 C LYS A 23 -14.293 -4.632 -24.682 1.00 0.00 C ATOM 360 O LYS A 23 -14.839 -5.283 -25.570 1.00 0.00 O ATOM 361 CB LYS A 23 -12.206 -3.471 -25.829 1.00 0.00 C ATOM 362 CG LYS A 23 -13.055 -2.310 -26.386 1.00 0.00 C ATOM 363 CD LYS A 23 -14.217 -2.655 -27.352 1.00 0.00 C ATOM 364 CE LYS A 23 -13.929 -3.622 -28.520 1.00 0.00 C ATOM 365 NZ LYS A 23 -13.983 -5.039 -28.091 1.00 0.00 N ATOM 0 H LYS A 23 -11.717 -5.675 -23.509 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.634 -3.693 -23.830 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.266 -3.049 -25.474 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.965 -4.131 -26.663 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.475 -1.768 -25.539 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.384 -1.624 -26.903 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.028 -3.079 -26.760 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.587 -1.721 -27.776 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.655 -3.456 -29.316 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.945 -3.406 -28.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.433 -5.610 -28.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.018 -5.388 -27.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.536 -5.115 -27.214 1.00 0.00 H new ATOM 379 N CYS A 24 -15.013 -4.155 -23.648 1.00 0.00 N ATOM 380 CA CYS A 24 -16.444 -4.364 -23.508 1.00 0.00 C ATOM 381 C CYS A 24 -17.264 -3.341 -24.282 1.00 0.00 C ATOM 382 O CYS A 24 -17.153 -3.214 -25.502 1.00 0.00 O ATOM 383 CB CYS A 24 -16.855 -4.337 -22.011 1.00 0.00 C ATOM 384 SG CYS A 24 -16.430 -2.783 -21.154 1.00 0.00 S ATOM 0 H CYS A 24 -14.603 -3.612 -22.888 1.00 0.00 H new ATOM 0 HA CYS A 24 -16.658 -5.345 -23.931 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -17.930 -4.499 -21.937 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.372 -5.168 -21.497 1.00 0.00 H new TER 389 CYS A 24