USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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= 0.938 USER MOD Set 1.2: A 11 LYS NZ :NH3+ -108:sc= 1.11 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 163:sc= 1.25 (180deg=0.752) USER MOD Single : A 18 SER OG : rot 73:sc= 1.14 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -173:sc= 2.88 (180deg=2.59) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 -12.269 -24.752 -1.913 1.00 0.00 N ATOM 22 CA LEU A 2 -10.962 -24.153 -2.086 1.00 0.00 C ATOM 23 C LEU A 2 -11.235 -22.738 -2.576 1.00 0.00 C ATOM 24 O LEU A 2 -12.297 -22.511 -3.160 1.00 0.00 O ATOM 25 CB LEU A 2 -10.098 -24.916 -3.133 1.00 0.00 C ATOM 26 CG LEU A 2 -9.209 -26.044 -2.559 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.003 -27.191 -1.918 1.00 0.00 C ATOM 28 CD2 LEU A 2 -8.284 -26.597 -3.654 1.00 0.00 C ATOM 0 HA LEU A 2 -10.400 -24.181 -1.153 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.761 -25.345 -3.884 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.459 -24.197 -3.646 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.622 -25.591 -1.760 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.312 -27.944 -1.538 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.604 -26.802 -1.096 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.657 -27.642 -2.664 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.663 -27.391 -3.239 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.885 -26.997 -4.471 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.647 -25.797 -4.030 1.00 0.00 H new ATOM 40 N PRO A 3 -10.385 -21.731 -2.391 1.00 0.00 N ATOM 41 CA PRO A 3 -10.903 -20.367 -2.383 1.00 0.00 C ATOM 42 C PRO A 3 -10.948 -19.808 -3.796 1.00 0.00 C ATOM 43 O PRO A 3 -9.930 -19.438 -4.382 1.00 0.00 O ATOM 44 CB PRO A 3 -9.914 -19.597 -1.484 1.00 0.00 C ATOM 45 CG PRO A 3 -8.624 -20.423 -1.529 1.00 0.00 C ATOM 46 CD PRO A 3 -9.154 -21.851 -1.606 1.00 0.00 C ATOM 0 HA PRO A 3 -11.925 -20.295 -2.011 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.749 -18.585 -1.853 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.292 -19.508 -0.465 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.009 -20.170 -2.393 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.009 -20.265 -0.643 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.438 -22.517 -2.087 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.351 -22.257 -0.614 1.00 0.00 H new ATOM 54 N ILE A 4 -12.172 -19.707 -4.352 1.00 0.00 N ATOM 55 CA ILE A 4 -12.461 -19.300 -5.718 1.00 0.00 C ATOM 56 C ILE A 4 -11.972 -17.894 -6.018 1.00 0.00 C ATOM 57 O ILE A 4 -11.346 -17.647 -7.046 1.00 0.00 O ATOM 58 CB ILE A 4 -13.956 -19.431 -6.022 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.436 -20.882 -5.750 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.240 -19.020 -7.487 1.00 0.00 C ATOM 61 CD1 ILE A 4 -15.953 -21.067 -5.892 1.00 0.00 C ATOM 0 H ILE A 4 -13.019 -19.920 -3.825 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.911 -19.976 -6.373 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.511 -18.761 -5.365 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.930 -21.558 -6.440 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.136 -21.172 -4.743 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.306 -19.117 -7.692 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.934 -17.985 -7.640 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.680 -19.668 -8.162 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -16.214 -22.105 -5.687 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.467 -20.417 -5.183 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.258 -20.810 -6.906 1.00 0.00 H new ATOM 73 N LEU A 5 -12.188 -16.945 -5.084 1.00 0.00 N ATOM 74 CA LEU A 5 -11.741 -15.568 -5.192 1.00 0.00 C ATOM 75 C LEU A 5 -10.225 -15.455 -5.286 1.00 0.00 C ATOM 76 O LEU A 5 -9.696 -14.743 -6.134 1.00 0.00 O ATOM 77 CB LEU A 5 -12.236 -14.712 -3.993 1.00 0.00 C ATOM 78 CG LEU A 5 -13.770 -14.518 -3.854 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.422 -14.008 -5.150 1.00 0.00 C ATOM 80 CD2 LEU A 5 -14.523 -15.748 -3.314 1.00 0.00 C ATOM 0 H LEU A 5 -12.692 -17.134 -4.218 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.176 -15.187 -6.116 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.867 -15.169 -3.075 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.775 -13.727 -4.066 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.868 -13.744 -3.093 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.495 -13.890 -4.996 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.987 -13.046 -5.422 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.247 -14.725 -5.952 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.588 -15.523 -3.250 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.370 -16.592 -3.986 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.145 -16.000 -2.323 1.00 0.00 H new ATOM 92 N ALA A 6 -9.483 -16.218 -4.456 1.00 0.00 N ATOM 93 CA ALA A 6 -8.038 -16.315 -4.528 1.00 0.00 C ATOM 94 C ALA A 6 -7.556 -16.943 -5.831 1.00 0.00 C ATOM 95 O ALA A 6 -6.607 -16.474 -6.449 1.00 0.00 O ATOM 96 CB ALA A 6 -7.502 -17.112 -3.325 1.00 0.00 C ATOM 0 H ALA A 6 -9.891 -16.785 -3.713 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.646 -15.298 -4.500 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.416 -17.179 -3.388 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.781 -16.607 -2.400 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.929 -18.115 -3.334 1.00 0.00 H new ATOM 102 N SER A 7 -8.234 -18.006 -6.314 1.00 0.00 N ATOM 103 CA SER A 7 -7.943 -18.627 -7.604 1.00 0.00 C ATOM 104 C SER A 7 -8.155 -17.700 -8.794 1.00 0.00 C ATOM 105 O SER A 7 -7.354 -17.674 -9.725 1.00 0.00 O ATOM 106 CB SER A 7 -8.791 -19.911 -7.836 1.00 0.00 C ATOM 107 OG SER A 7 -8.280 -20.710 -8.913 1.00 0.00 O ATOM 0 H SER A 7 -9.000 -18.452 -5.810 1.00 0.00 H new ATOM 0 HA SER A 7 -6.884 -18.877 -7.547 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.807 -20.504 -6.922 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.822 -19.630 -8.052 1.00 0.00 H new ATOM 0 HG SER A 7 -8.840 -21.506 -9.024 1.00 0.00 H new ATOM 113 N LEU A 8 -9.247 -16.908 -8.795 1.00 0.00 N ATOM 114 CA LEU A 8 -9.518 -15.878 -9.786 1.00 0.00 C ATOM 115 C LEU A 8 -8.493 -14.752 -9.736 1.00 0.00 C ATOM 116 O LEU A 8 -7.919 -14.358 -10.754 1.00 0.00 O ATOM 117 CB LEU A 8 -10.957 -15.345 -9.559 1.00 0.00 C ATOM 118 CG LEU A 8 -11.584 -14.516 -10.705 1.00 0.00 C ATOM 119 CD1 LEU A 8 -13.116 -14.546 -10.583 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.120 -13.050 -10.744 1.00 0.00 C ATOM 0 H LEU A 8 -9.975 -16.979 -8.084 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.439 -16.312 -10.783 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.607 -16.197 -9.361 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -10.953 -14.731 -8.658 1.00 0.00 H new ATOM 0 HG LEU A 8 -11.246 -14.980 -11.632 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -13.557 -13.962 -11.391 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.466 -15.576 -10.648 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -13.413 -14.121 -9.624 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.604 -12.537 -11.575 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -11.388 -12.559 -9.809 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.039 -13.014 -10.876 1.00 0.00 H new ATOM 132 N ALA A 9 -8.184 -14.260 -8.518 1.00 0.00 N ATOM 133 CA ALA A 9 -7.186 -13.245 -8.261 1.00 0.00 C ATOM 134 C ALA A 9 -5.783 -13.665 -8.669 1.00 0.00 C ATOM 135 O ALA A 9 -5.041 -12.877 -9.235 1.00 0.00 O ATOM 136 CB ALA A 9 -7.209 -12.847 -6.775 1.00 0.00 C ATOM 0 H ALA A 9 -8.649 -14.581 -7.669 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.446 -12.387 -8.881 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.454 -12.082 -6.591 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.193 -12.454 -6.519 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.996 -13.722 -6.161 1.00 0.00 H new ATOM 142 N ALA A 10 -5.391 -14.930 -8.446 1.00 0.00 N ATOM 143 CA ALA A 10 -4.129 -15.485 -8.893 1.00 0.00 C ATOM 144 C ALA A 10 -3.924 -15.462 -10.407 1.00 0.00 C ATOM 145 O ALA A 10 -2.807 -15.305 -10.888 1.00 0.00 O ATOM 146 CB ALA A 10 -4.000 -16.932 -8.380 1.00 0.00 C ATOM 0 H ALA A 10 -5.966 -15.601 -7.936 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.353 -14.842 -8.478 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.052 -17.353 -8.714 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.035 -16.936 -7.291 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.822 -17.532 -8.772 1.00 0.00 H new ATOM 152 N LYS A 11 -5.001 -15.624 -11.199 1.00 0.00 N ATOM 153 CA LYS A 11 -4.914 -15.599 -12.650 1.00 0.00 C ATOM 154 C LYS A 11 -5.033 -14.190 -13.223 1.00 0.00 C ATOM 155 O LYS A 11 -4.157 -13.702 -13.934 1.00 0.00 O ATOM 156 CB LYS A 11 -6.055 -16.474 -13.228 1.00 0.00 C ATOM 157 CG LYS A 11 -5.901 -17.962 -12.870 1.00 0.00 C ATOM 158 CD LYS A 11 -7.253 -18.691 -12.812 1.00 0.00 C ATOM 159 CE LYS A 11 -7.116 -20.120 -12.280 1.00 0.00 C ATOM 160 NZ LYS A 11 -8.414 -20.608 -11.767 1.00 0.00 N ATOM 0 H LYS A 11 -5.945 -15.774 -10.842 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.933 -15.983 -12.930 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.012 -16.111 -12.852 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.077 -16.366 -14.312 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.261 -18.446 -13.607 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.401 -18.052 -11.906 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.938 -18.132 -12.175 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.693 -18.717 -13.809 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.762 -20.777 -13.074 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.370 -20.149 -11.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.382 -20.652 -10.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.171 -19.959 -12.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.603 -21.557 -12.148 1.00 0.00 H new ATOM 174 N PHE A 12 -6.129 -13.468 -12.917 1.00 0.00 N ATOM 175 CA PHE A 12 -6.373 -12.154 -13.489 1.00 0.00 C ATOM 176 C PHE A 12 -5.543 -11.070 -12.802 1.00 0.00 C ATOM 177 O PHE A 12 -4.907 -10.210 -13.423 1.00 0.00 O ATOM 178 CB PHE A 12 -7.891 -11.839 -13.375 1.00 0.00 C ATOM 179 CG PHE A 12 -8.263 -10.591 -14.130 1.00 0.00 C ATOM 180 CD1 PHE A 12 -8.551 -9.399 -13.444 1.00 0.00 C ATOM 181 CD2 PHE A 12 -8.317 -10.601 -15.533 1.00 0.00 C ATOM 182 CE1 PHE A 12 -8.886 -8.235 -14.149 1.00 0.00 C ATOM 183 CE2 PHE A 12 -8.653 -9.440 -16.242 1.00 0.00 C ATOM 184 CZ PHE A 12 -8.937 -8.257 -15.549 1.00 0.00 C ATOM 0 H PHE A 12 -6.854 -13.785 -12.273 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.070 -12.163 -14.536 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.466 -12.681 -13.759 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.160 -11.722 -12.325 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.514 -9.380 -12.365 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.098 -11.512 -16.071 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -9.104 -7.323 -13.614 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -8.693 -9.458 -17.321 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.195 -7.361 -16.094 1.00 0.00 H new ATOM 194 N GLY A 13 -5.516 -11.127 -11.463 1.00 0.00 N ATOM 195 CA GLY A 13 -5.017 -10.085 -10.585 1.00 0.00 C ATOM 196 C GLY A 13 -3.690 -10.276 -9.881 1.00 0.00 C ATOM 197 O GLY A 13 -3.539 -9.529 -8.918 1.00 0.00 O ATOM 0 H GLY A 13 -5.858 -11.940 -10.951 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.947 -9.169 -11.172 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.772 -9.915 -9.818 1.00 0.00 H new ATOM 201 N PRO A 14 -2.666 -11.110 -10.166 1.00 0.00 N ATOM 202 CA PRO A 14 -1.485 -11.258 -9.299 1.00 0.00 C ATOM 203 C PRO A 14 -0.627 -10.008 -9.332 1.00 0.00 C ATOM 204 O PRO A 14 0.303 -9.855 -8.542 1.00 0.00 O ATOM 205 CB PRO A 14 -0.751 -12.473 -9.883 1.00 0.00 C ATOM 206 CG PRO A 14 -1.119 -12.454 -11.367 1.00 0.00 C ATOM 207 CD PRO A 14 -2.573 -11.988 -11.334 1.00 0.00 C ATOM 0 HA PRO A 14 -1.741 -11.399 -8.249 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.327 -12.395 -9.739 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.070 -13.399 -9.405 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.486 -11.772 -11.935 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.017 -13.438 -11.824 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.838 -11.457 -12.248 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.256 -12.833 -11.247 1.00 0.00 H new ATOM 215 N LYS A 15 -0.997 -9.076 -10.222 1.00 0.00 N ATOM 216 CA LYS A 15 -0.589 -7.700 -10.304 1.00 0.00 C ATOM 217 C LYS A 15 -0.826 -6.973 -8.972 1.00 0.00 C ATOM 218 O LYS A 15 0.063 -6.311 -8.447 1.00 0.00 O ATOM 219 CB LYS A 15 -1.422 -6.991 -11.431 1.00 0.00 C ATOM 220 CG LYS A 15 -2.037 -7.882 -12.548 1.00 0.00 C ATOM 221 CD LYS A 15 -1.031 -8.456 -13.566 1.00 0.00 C ATOM 222 CE LYS A 15 -1.543 -9.621 -14.445 1.00 0.00 C ATOM 223 NZ LYS A 15 -2.865 -9.349 -15.062 1.00 0.00 N ATOM 0 H LYS A 15 -1.654 -9.308 -10.967 1.00 0.00 H new ATOM 0 HA LYS A 15 0.476 -7.664 -10.531 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.235 -6.444 -10.953 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.779 -6.252 -11.908 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.565 -8.711 -12.078 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.780 -7.296 -13.088 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.708 -7.648 -14.222 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.150 -8.798 -13.023 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.816 -9.821 -15.232 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.611 -10.523 -13.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.025 -10.012 -15.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.612 -9.470 -14.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.886 -8.374 -15.423 1.00 0.00 H new ATOM 237 N LEU A 16 -2.025 -7.133 -8.358 1.00 0.00 N ATOM 238 CA LEU A 16 -2.366 -6.521 -7.082 1.00 0.00 C ATOM 239 C LEU A 16 -1.605 -7.118 -5.911 1.00 0.00 C ATOM 240 O LEU A 16 -1.128 -6.397 -5.038 1.00 0.00 O ATOM 241 CB LEU A 16 -3.902 -6.455 -6.841 1.00 0.00 C ATOM 242 CG LEU A 16 -4.622 -7.750 -6.399 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.761 -7.844 -4.871 1.00 0.00 C ATOM 244 CD2 LEU A 16 -6.014 -7.842 -7.044 1.00 0.00 C ATOM 0 H LEU A 16 -2.778 -7.698 -8.751 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.028 -5.487 -7.148 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.089 -5.693 -6.084 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.370 -6.110 -7.763 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.005 -8.583 -6.735 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.273 -8.770 -4.608 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.771 -7.834 -4.414 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.338 -6.994 -4.505 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.505 -8.760 -6.721 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.613 -6.984 -6.740 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.912 -7.848 -8.129 1.00 0.00 H new ATOM 256 N PHE A 17 -1.414 -8.458 -5.889 1.00 0.00 N ATOM 257 CA PHE A 17 -0.615 -9.144 -4.884 1.00 0.00 C ATOM 258 C PHE A 17 0.834 -8.690 -4.909 1.00 0.00 C ATOM 259 O PHE A 17 1.422 -8.396 -3.873 1.00 0.00 O ATOM 260 CB PHE A 17 -0.653 -10.687 -5.062 1.00 0.00 C ATOM 261 CG PHE A 17 -2.028 -11.279 -4.865 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.435 -12.352 -5.678 1.00 0.00 C ATOM 263 CD2 PHE A 17 -2.890 -10.851 -3.837 1.00 0.00 C ATOM 264 CE1 PHE A 17 -3.676 -12.970 -5.486 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.134 -11.466 -3.643 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.526 -12.526 -4.467 1.00 0.00 C ATOM 0 H PHE A 17 -1.821 -9.087 -6.582 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.060 -8.883 -3.924 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.297 -10.939 -6.061 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.037 -11.144 -4.353 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.781 -12.704 -6.462 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.589 -10.040 -3.191 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.977 -13.788 -6.123 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.790 -11.122 -2.857 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.484 -13.001 -4.317 1.00 0.00 H new ATOM 276 N SER A 18 1.402 -8.547 -6.123 1.00 0.00 N ATOM 277 CA SER A 18 2.736 -8.012 -6.372 1.00 0.00 C ATOM 278 C SER A 18 2.907 -6.580 -5.894 1.00 0.00 C ATOM 279 O SER A 18 3.954 -6.198 -5.367 1.00 0.00 O ATOM 280 CB SER A 18 3.100 -8.032 -7.878 1.00 0.00 C ATOM 281 OG SER A 18 3.038 -9.358 -8.401 1.00 0.00 O ATOM 0 H SER A 18 0.919 -8.813 -6.981 1.00 0.00 H new ATOM 0 HA SER A 18 3.397 -8.668 -5.805 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.416 -7.387 -8.430 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.103 -7.628 -8.019 1.00 0.00 H new ATOM 0 HG SER A 18 2.101 -9.632 -8.488 1.00 0.00 H new ATOM 287 N LEU A 19 1.869 -5.729 -6.054 1.00 0.00 N ATOM 288 CA LEU A 19 1.832 -4.388 -5.493 1.00 0.00 C ATOM 289 C LEU A 19 1.875 -4.357 -3.970 1.00 0.00 C ATOM 290 O LEU A 19 2.619 -3.552 -3.407 1.00 0.00 O ATOM 291 CB LEU A 19 0.610 -3.574 -5.988 1.00 0.00 C ATOM 292 CG LEU A 19 0.670 -3.162 -7.474 1.00 0.00 C ATOM 293 CD1 LEU A 19 -0.686 -2.599 -7.925 1.00 0.00 C ATOM 294 CD2 LEU A 19 1.778 -2.132 -7.750 1.00 0.00 C ATOM 0 H LEU A 19 1.032 -5.970 -6.584 1.00 0.00 H new ATOM 0 HA LEU A 19 2.746 -3.920 -5.859 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.292 -4.163 -5.824 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.519 -2.675 -5.379 1.00 0.00 H new ATOM 0 HG LEU A 19 0.905 -4.060 -8.046 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.630 -2.312 -8.975 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.456 -3.359 -7.797 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.935 -1.725 -7.323 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.780 -1.874 -8.809 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.596 -1.235 -7.158 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.745 -2.556 -7.478 1.00 0.00 H new ATOM 306 N VAL A 20 1.148 -5.251 -3.265 1.00 0.00 N ATOM 307 CA VAL A 20 1.169 -5.313 -1.805 1.00 0.00 C ATOM 308 C VAL A 20 2.310 -6.181 -1.251 1.00 0.00 C ATOM 309 O VAL A 20 3.455 -5.728 -1.187 1.00 0.00 O ATOM 310 CB VAL A 20 -0.226 -5.569 -1.205 1.00 0.00 C ATOM 311 CG1 VAL A 20 -0.893 -6.895 -1.632 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.216 -5.385 0.328 1.00 0.00 C ATOM 0 H VAL A 20 0.536 -5.942 -3.698 1.00 0.00 H new ATOM 0 HA VAL A 20 1.426 -4.317 -1.445 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.868 -4.804 -1.641 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.870 -6.981 -1.156 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.014 -6.909 -2.715 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.266 -7.733 -1.326 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.214 -5.572 0.723 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.489 -6.087 0.774 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.085 -4.366 0.570 1.00 0.00 H new ATOM 322 N THR A 21 2.061 -7.429 -0.808 1.00 0.00 N ATOM 323 CA THR A 21 3.026 -8.255 -0.083 1.00 0.00 C ATOM 324 C THR A 21 4.225 -8.711 -0.897 1.00 0.00 C ATOM 325 O THR A 21 4.134 -9.037 -2.077 1.00 0.00 O ATOM 326 CB THR A 21 2.403 -9.435 0.664 1.00 0.00 C ATOM 327 OG1 THR A 21 3.312 -10.016 1.596 1.00 0.00 O ATOM 328 CG2 THR A 21 1.930 -10.538 -0.296 1.00 0.00 C ATOM 0 H THR A 21 1.164 -7.893 -0.951 1.00 0.00 H new ATOM 0 HA THR A 21 3.408 -7.558 0.663 1.00 0.00 H new ATOM 0 HB THR A 21 1.546 -9.024 1.198 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.877 -10.765 2.054 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.494 -11.357 0.277 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.181 -10.132 -0.976 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.779 -10.909 -0.871 1.00 0.00 H new ATOM 336 N LYS A 22 5.413 -8.733 -0.259 1.00 0.00 N ATOM 337 CA LYS A 22 6.655 -9.147 -0.894 1.00 0.00 C ATOM 338 C LYS A 22 7.551 -9.812 0.138 1.00 0.00 C ATOM 339 O LYS A 22 8.734 -10.030 -0.101 1.00 0.00 O ATOM 340 CB LYS A 22 7.454 -7.938 -1.477 1.00 0.00 C ATOM 341 CG LYS A 22 6.554 -6.884 -2.131 1.00 0.00 C ATOM 342 CD LYS A 22 7.278 -5.786 -2.920 1.00 0.00 C ATOM 343 CE LYS A 22 6.433 -4.512 -3.060 1.00 0.00 C ATOM 344 NZ LYS A 22 5.018 -4.854 -3.274 1.00 0.00 N ATOM 0 H LYS A 22 5.525 -8.460 0.717 1.00 0.00 H new ATOM 0 HA LYS A 22 6.385 -9.825 -1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.029 -7.471 -0.678 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.170 -8.304 -2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.861 -7.391 -2.802 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.955 -6.411 -1.353 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.217 -5.543 -2.422 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.531 -6.162 -3.911 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.534 -3.901 -2.163 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.800 -3.915 -3.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.480 -3.989 -3.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.938 -5.515 -4.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.635 -5.300 -2.416 1.00 0.00 H new