USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=5 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= 0.0621 USER MOD Set 1.2: A 11 LYS NZ :NH3+ 173:sc= 1.3 (180deg=1.23) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= 1.82 (180deg=1.66) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 -12.100 -25.317 -2.023 1.00 0.00 N ATOM 22 CA LEU A 2 -10.853 -24.660 -2.350 1.00 0.00 C ATOM 23 C LEU A 2 -11.126 -23.168 -2.224 1.00 0.00 C ATOM 24 O LEU A 2 -12.292 -22.780 -2.332 1.00 0.00 O ATOM 25 CB LEU A 2 -10.371 -24.949 -3.805 1.00 0.00 C ATOM 26 CG LEU A 2 -9.944 -26.407 -4.092 1.00 0.00 C ATOM 27 CD1 LEU A 2 -11.090 -27.256 -4.666 1.00 0.00 C ATOM 28 CD2 LEU A 2 -8.756 -26.443 -5.066 1.00 0.00 C ATOM 0 HA LEU A 2 -10.071 -25.024 -1.684 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.173 -24.682 -4.494 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.529 -24.293 -4.026 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.654 -26.836 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.735 -28.270 -4.849 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.915 -27.283 -3.954 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.434 -26.818 -5.603 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.471 -27.478 -5.255 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.041 -25.968 -6.005 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.912 -25.908 -4.630 1.00 0.00 H new ATOM 40 N PRO A 3 -10.162 -22.278 -1.997 1.00 0.00 N ATOM 41 CA PRO A 3 -10.410 -20.838 -1.979 1.00 0.00 C ATOM 42 C PRO A 3 -10.597 -20.288 -3.390 1.00 0.00 C ATOM 43 O PRO A 3 -9.659 -19.770 -4.000 1.00 0.00 O ATOM 44 CB PRO A 3 -9.160 -20.277 -1.278 1.00 0.00 C ATOM 45 CG PRO A 3 -8.050 -21.278 -1.615 1.00 0.00 C ATOM 46 CD PRO A 3 -8.791 -22.615 -1.601 1.00 0.00 C ATOM 0 HA PRO A 3 -11.329 -20.559 -1.464 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.917 -19.278 -1.640 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.310 -20.198 -0.201 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.601 -21.073 -2.587 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.245 -21.253 -0.881 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.341 -23.326 -2.294 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.765 -23.073 -0.612 1.00 0.00 H new ATOM 54 N ILE A 4 -11.829 -20.382 -3.933 1.00 0.00 N ATOM 55 CA ILE A 4 -12.160 -20.050 -5.314 1.00 0.00 C ATOM 56 C ILE A 4 -11.859 -18.608 -5.680 1.00 0.00 C ATOM 57 O ILE A 4 -11.235 -18.342 -6.703 1.00 0.00 O ATOM 58 CB ILE A 4 -13.627 -20.366 -5.623 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.012 -21.821 -5.240 1.00 0.00 C ATOM 60 CG2 ILE A 4 -13.940 -20.100 -7.115 1.00 0.00 C ATOM 61 CD1 ILE A 4 -13.182 -22.917 -5.924 1.00 0.00 C ATOM 0 H ILE A 4 -12.637 -20.701 -3.398 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.513 -20.677 -5.927 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.232 -19.700 -5.008 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.914 -21.934 -4.160 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -15.063 -21.978 -5.483 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -14.987 -20.331 -7.314 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.749 -19.052 -7.346 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.305 -20.730 -7.738 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -13.527 -23.896 -5.591 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -13.298 -22.840 -7.005 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.131 -22.795 -5.662 1.00 0.00 H new ATOM 73 N LEU A 5 -12.235 -17.639 -4.820 1.00 0.00 N ATOM 74 CA LEU A 5 -12.018 -16.219 -5.045 1.00 0.00 C ATOM 75 C LEU A 5 -10.543 -15.854 -5.144 1.00 0.00 C ATOM 76 O LEU A 5 -10.125 -15.132 -6.045 1.00 0.00 O ATOM 77 CB LEU A 5 -12.674 -15.357 -3.930 1.00 0.00 C ATOM 78 CG LEU A 5 -14.222 -15.406 -3.821 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.918 -15.119 -5.162 1.00 0.00 C ATOM 80 CD2 LEU A 5 -14.778 -16.692 -3.184 1.00 0.00 C ATOM 0 H LEU A 5 -12.706 -17.839 -3.937 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.490 -16.002 -6.003 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -12.257 -15.668 -2.972 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -12.378 -14.320 -4.085 1.00 0.00 H new ATOM 0 HG LEU A 5 -14.462 -14.598 -3.130 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.999 -15.166 -5.028 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -14.638 -14.125 -5.512 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.611 -15.862 -5.898 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.866 -16.639 -3.148 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.476 -17.553 -3.780 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.386 -16.795 -2.172 1.00 0.00 H new ATOM 92 N ALA A 6 -9.700 -16.402 -4.243 1.00 0.00 N ATOM 93 CA ALA A 6 -8.261 -16.232 -4.283 1.00 0.00 C ATOM 94 C ALA A 6 -7.636 -16.846 -5.530 1.00 0.00 C ATOM 95 O ALA A 6 -6.791 -16.245 -6.191 1.00 0.00 O ATOM 96 CB ALA A 6 -7.629 -16.850 -3.021 1.00 0.00 C ATOM 0 H ALA A 6 -10.019 -16.979 -3.465 1.00 0.00 H new ATOM 0 HA ALA A 6 -8.061 -15.161 -4.316 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.547 -16.720 -3.055 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.026 -16.355 -2.135 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.866 -17.913 -2.979 1.00 0.00 H new ATOM 102 N SER A 7 -8.077 -18.062 -5.920 1.00 0.00 N ATOM 103 CA SER A 7 -7.627 -18.687 -7.157 1.00 0.00 C ATOM 104 C SER A 7 -8.028 -17.913 -8.402 1.00 0.00 C ATOM 105 O SER A 7 -7.202 -17.722 -9.293 1.00 0.00 O ATOM 106 CB SER A 7 -8.098 -20.157 -7.310 1.00 0.00 C ATOM 107 OG SER A 7 -7.399 -20.830 -8.370 1.00 0.00 O ATOM 0 H SER A 7 -8.744 -18.620 -5.387 1.00 0.00 H new ATOM 0 HA SER A 7 -6.540 -18.675 -7.072 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.938 -20.690 -6.373 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.169 -20.177 -7.510 1.00 0.00 H new ATOM 0 HG SER A 7 -7.719 -21.754 -8.438 1.00 0.00 H new ATOM 113 N LEU A 8 -9.282 -17.420 -8.483 1.00 0.00 N ATOM 114 CA LEU A 8 -9.790 -16.606 -9.578 1.00 0.00 C ATOM 115 C LEU A 8 -9.041 -15.291 -9.710 1.00 0.00 C ATOM 116 O LEU A 8 -8.571 -14.937 -10.790 1.00 0.00 O ATOM 117 CB LEU A 8 -11.313 -16.374 -9.375 1.00 0.00 C ATOM 118 CG LEU A 8 -12.108 -15.704 -10.527 1.00 0.00 C ATOM 119 CD1 LEU A 8 -11.978 -14.171 -10.572 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.805 -16.318 -11.903 1.00 0.00 C ATOM 0 H LEU A 8 -9.981 -17.590 -7.760 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.628 -17.142 -10.513 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.773 -17.340 -9.170 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.442 -15.763 -8.481 1.00 0.00 H new ATOM 0 HG LEU A 8 -13.149 -15.920 -10.288 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -12.563 -13.781 -11.405 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -12.348 -13.747 -9.639 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -10.931 -13.898 -10.705 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.391 -15.807 -12.667 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.744 -16.207 -12.125 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -12.065 -17.377 -11.894 1.00 0.00 H new ATOM 132 N ALA A 9 -8.812 -14.584 -8.583 1.00 0.00 N ATOM 133 CA ALA A 9 -8.011 -13.376 -8.521 1.00 0.00 C ATOM 134 C ALA A 9 -6.574 -13.603 -8.975 1.00 0.00 C ATOM 135 O ALA A 9 -5.981 -12.783 -9.666 1.00 0.00 O ATOM 136 CB ALA A 9 -8.033 -12.820 -7.086 1.00 0.00 C ATOM 0 H ALA A 9 -9.195 -14.857 -7.678 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.449 -12.654 -9.210 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.431 -11.912 -7.038 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.060 -12.590 -6.800 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.624 -13.563 -6.402 1.00 0.00 H new ATOM 142 N ALA A 10 -5.993 -14.768 -8.639 1.00 0.00 N ATOM 143 CA ALA A 10 -4.674 -15.162 -9.078 1.00 0.00 C ATOM 144 C ALA A 10 -4.586 -15.586 -10.548 1.00 0.00 C ATOM 145 O ALA A 10 -3.489 -15.748 -11.072 1.00 0.00 O ATOM 146 CB ALA A 10 -4.155 -16.290 -8.166 1.00 0.00 C ATOM 0 H ALA A 10 -6.447 -15.462 -8.045 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.048 -14.273 -9.001 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.160 -16.592 -8.492 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.107 -15.933 -7.137 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.830 -17.144 -8.223 1.00 0.00 H new ATOM 152 N LYS A 11 -5.718 -15.791 -11.263 1.00 0.00 N ATOM 153 CA LYS A 11 -5.697 -15.841 -12.724 1.00 0.00 C ATOM 154 C LYS A 11 -5.894 -14.439 -13.283 1.00 0.00 C ATOM 155 O LYS A 11 -5.091 -13.954 -14.072 1.00 0.00 O ATOM 156 CB LYS A 11 -6.819 -16.740 -13.333 1.00 0.00 C ATOM 157 CG LYS A 11 -6.488 -18.236 -13.536 1.00 0.00 C ATOM 158 CD LYS A 11 -6.507 -19.080 -12.252 1.00 0.00 C ATOM 159 CE LYS A 11 -5.140 -19.201 -11.572 1.00 0.00 C ATOM 160 NZ LYS A 11 -5.334 -19.500 -10.142 1.00 0.00 N ATOM 0 H LYS A 11 -6.641 -15.922 -10.848 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.731 -16.266 -12.995 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.695 -16.672 -12.688 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.101 -16.322 -14.299 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.202 -18.659 -14.243 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.502 -18.317 -13.993 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.214 -18.640 -11.549 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.874 -20.078 -12.490 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.554 -19.990 -12.044 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.579 -18.274 -11.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.414 -19.700 -9.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.772 -18.682 -9.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.953 -20.329 -10.042 1.00 0.00 H new ATOM 174 N PHE A 12 -6.980 -13.759 -12.863 1.00 0.00 N ATOM 175 CA PHE A 12 -7.426 -12.489 -13.409 1.00 0.00 C ATOM 176 C PHE A 12 -6.458 -11.330 -13.182 1.00 0.00 C ATOM 177 O PHE A 12 -6.179 -10.532 -14.072 1.00 0.00 O ATOM 178 CB PHE A 12 -8.818 -12.178 -12.789 1.00 0.00 C ATOM 179 CG PHE A 12 -9.510 -11.023 -13.461 1.00 0.00 C ATOM 180 CD1 PHE A 12 -9.664 -9.795 -12.797 1.00 0.00 C ATOM 181 CD2 PHE A 12 -10.011 -11.160 -14.766 1.00 0.00 C ATOM 182 CE1 PHE A 12 -10.305 -8.719 -13.427 1.00 0.00 C ATOM 183 CE2 PHE A 12 -10.653 -10.088 -15.399 1.00 0.00 C ATOM 184 CZ PHE A 12 -10.799 -8.867 -14.729 1.00 0.00 C ATOM 0 H PHE A 12 -7.580 -14.100 -12.112 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.480 -12.588 -14.493 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -9.448 -13.064 -12.860 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.697 -11.956 -11.729 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -9.285 -9.679 -11.792 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.900 -12.100 -15.286 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -10.418 -7.778 -12.909 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -11.035 -10.203 -16.403 1.00 0.00 H new ATOM 0 HZ PHE A 12 -11.293 -8.039 -15.216 1.00 0.00 H new ATOM 194 N GLY A 13 -5.901 -11.211 -11.965 1.00 0.00 N ATOM 195 CA GLY A 13 -5.041 -10.093 -11.626 1.00 0.00 C ATOM 196 C GLY A 13 -3.962 -10.419 -10.632 1.00 0.00 C ATOM 197 O GLY A 13 -3.905 -9.728 -9.616 1.00 0.00 O ATOM 0 H GLY A 13 -6.038 -11.881 -11.208 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.577 -9.718 -12.538 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.655 -9.286 -11.226 1.00 0.00 H new ATOM 201 N PRO A 14 -3.035 -11.371 -10.816 1.00 0.00 N ATOM 202 CA PRO A 14 -2.020 -11.720 -9.813 1.00 0.00 C ATOM 203 C PRO A 14 -1.022 -10.596 -9.580 1.00 0.00 C ATOM 204 O PRO A 14 -0.225 -10.654 -8.644 1.00 0.00 O ATOM 205 CB PRO A 14 -1.341 -12.967 -10.405 1.00 0.00 C ATOM 206 CG PRO A 14 -1.534 -12.827 -11.919 1.00 0.00 C ATOM 207 CD PRO A 14 -2.923 -12.200 -12.019 1.00 0.00 C ATOM 0 HA PRO A 14 -2.457 -11.898 -8.830 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.284 -13.006 -10.142 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.797 -13.883 -10.030 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.770 -12.193 -12.369 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.487 -13.791 -12.425 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.025 -11.602 -12.925 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.702 -12.962 -12.051 1.00 0.00 H new ATOM 215 N LYS A 15 -1.093 -9.535 -10.403 1.00 0.00 N ATOM 216 CA LYS A 15 -0.406 -8.277 -10.244 1.00 0.00 C ATOM 217 C LYS A 15 -0.749 -7.601 -8.916 1.00 0.00 C ATOM 218 O LYS A 15 0.130 -7.076 -8.241 1.00 0.00 O ATOM 219 CB LYS A 15 -0.801 -7.309 -11.397 1.00 0.00 C ATOM 220 CG LYS A 15 -0.746 -7.879 -12.834 1.00 0.00 C ATOM 221 CD LYS A 15 0.668 -8.153 -13.385 1.00 0.00 C ATOM 222 CE LYS A 15 0.633 -8.560 -14.870 1.00 0.00 C ATOM 223 NZ LYS A 15 1.997 -8.729 -15.429 1.00 0.00 N ATOM 0 H LYS A 15 -1.672 -9.552 -11.243 1.00 0.00 H new ATOM 0 HA LYS A 15 0.662 -8.492 -10.264 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.815 -6.954 -11.211 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.145 -6.440 -11.351 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.314 -8.809 -12.859 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.249 -7.181 -13.503 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.284 -7.261 -13.267 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.138 -8.945 -12.802 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.078 -9.492 -14.978 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.098 -7.802 -15.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.930 -9.003 -16.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.518 -7.833 -15.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.500 -9.470 -14.900 1.00 0.00 H new ATOM 237 N LEU A 16 -2.036 -7.623 -8.486 1.00 0.00 N ATOM 238 CA LEU A 16 -2.479 -6.972 -7.259 1.00 0.00 C ATOM 239 C LEU A 16 -1.854 -7.555 -6.000 1.00 0.00 C ATOM 240 O LEU A 16 -1.429 -6.822 -5.108 1.00 0.00 O ATOM 241 CB LEU A 16 -4.030 -6.880 -7.170 1.00 0.00 C ATOM 242 CG LEU A 16 -4.817 -8.184 -6.894 1.00 0.00 C ATOM 243 CD1 LEU A 16 -5.104 -8.395 -5.398 1.00 0.00 C ATOM 244 CD2 LEU A 16 -6.148 -8.182 -7.662 1.00 0.00 C ATOM 0 H LEU A 16 -2.785 -8.097 -8.991 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.105 -5.950 -7.316 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.278 -6.167 -6.384 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.395 -6.461 -8.108 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.185 -9.004 -7.236 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.658 -9.324 -5.261 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.163 -8.450 -4.851 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.695 -7.561 -5.020 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.688 -9.106 -7.456 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.750 -7.331 -7.344 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.951 -8.107 -8.731 1.00 0.00 H new ATOM 256 N PHE A 17 -1.722 -8.898 -5.924 1.00 0.00 N ATOM 257 CA PHE A 17 -1.058 -9.583 -4.829 1.00 0.00 C ATOM 258 C PHE A 17 0.412 -9.221 -4.734 1.00 0.00 C ATOM 259 O PHE A 17 0.914 -8.916 -3.657 1.00 0.00 O ATOM 260 CB PHE A 17 -1.180 -11.123 -4.960 1.00 0.00 C ATOM 261 CG PHE A 17 -2.612 -11.562 -4.824 1.00 0.00 C ATOM 262 CD1 PHE A 17 -3.234 -12.291 -5.850 1.00 0.00 C ATOM 263 CD2 PHE A 17 -3.339 -11.283 -3.653 1.00 0.00 C ATOM 264 CE1 PHE A 17 -4.560 -12.721 -5.716 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.667 -11.708 -3.518 1.00 0.00 C ATOM 266 CZ PHE A 17 -5.278 -12.426 -4.552 1.00 0.00 C ATOM 0 H PHE A 17 -2.083 -9.531 -6.638 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.564 -9.252 -3.922 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.788 -11.442 -5.926 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.573 -11.606 -4.194 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.685 -12.522 -6.751 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.869 -10.736 -2.850 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -5.029 -13.281 -6.512 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.218 -11.482 -2.617 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.303 -12.752 -4.452 1.00 0.00 H new ATOM 276 N SER A 18 1.112 -9.184 -5.886 1.00 0.00 N ATOM 277 CA SER A 18 2.503 -8.755 -5.993 1.00 0.00 C ATOM 278 C SER A 18 2.714 -7.303 -5.584 1.00 0.00 C ATOM 279 O SER A 18 3.666 -6.964 -4.886 1.00 0.00 O ATOM 280 CB SER A 18 3.021 -8.979 -7.442 1.00 0.00 C ATOM 281 OG SER A 18 4.407 -8.673 -7.602 1.00 0.00 O ATOM 0 H SER A 18 0.709 -9.459 -6.781 1.00 0.00 H new ATOM 0 HA SER A 18 3.074 -9.366 -5.294 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.851 -10.018 -7.724 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.439 -8.363 -8.127 1.00 0.00 H new ATOM 0 HG SER A 18 4.673 -8.835 -8.531 1.00 0.00 H new ATOM 287 N LEU A 19 1.800 -6.392 -5.976 1.00 0.00 N ATOM 288 CA LEU A 19 1.834 -5.012 -5.530 1.00 0.00 C ATOM 289 C LEU A 19 1.652 -4.840 -4.027 1.00 0.00 C ATOM 290 O LEU A 19 2.380 -4.066 -3.403 1.00 0.00 O ATOM 291 CB LEU A 19 0.769 -4.162 -6.267 1.00 0.00 C ATOM 292 CG LEU A 19 1.073 -3.921 -7.761 1.00 0.00 C ATOM 293 CD1 LEU A 19 -0.163 -3.351 -8.473 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.276 -2.985 -7.964 1.00 0.00 C ATOM 0 H LEU A 19 1.028 -6.605 -6.607 1.00 0.00 H new ATOM 0 HA LEU A 19 2.837 -4.662 -5.775 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.198 -4.657 -6.180 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.680 -3.198 -5.766 1.00 0.00 H new ATOM 0 HG LEU A 19 1.330 -4.886 -8.197 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.067 -3.186 -9.526 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.989 -4.057 -8.388 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.445 -2.405 -8.011 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.452 -2.845 -9.031 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.069 -2.020 -7.501 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.161 -3.425 -7.505 1.00 0.00 H new ATOM 306 N VAL A 20 0.694 -5.548 -3.388 1.00 0.00 N ATOM 307 CA VAL A 20 0.481 -5.407 -1.952 1.00 0.00 C ATOM 308 C VAL A 20 1.480 -6.176 -1.088 1.00 0.00 C ATOM 309 O VAL A 20 2.142 -5.582 -0.233 1.00 0.00 O ATOM 310 CB VAL A 20 -0.976 -5.652 -1.546 1.00 0.00 C ATOM 311 CG1 VAL A 20 -1.418 -7.120 -1.696 1.00 0.00 C ATOM 312 CG2 VAL A 20 -1.214 -5.143 -0.109 1.00 0.00 C ATOM 0 H VAL A 20 0.070 -6.211 -3.847 1.00 0.00 H new ATOM 0 HA VAL A 20 0.690 -4.359 -1.739 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.598 -5.087 -2.240 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.460 -7.219 -1.391 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.314 -7.427 -2.737 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.794 -7.754 -1.067 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.252 -5.321 0.173 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.556 -5.674 0.579 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.003 -4.075 -0.062 1.00 0.00 H new ATOM 322 N THR A 21 1.710 -7.489 -1.313 1.00 0.00 N ATOM 323 CA THR A 21 2.487 -8.307 -0.382 1.00 0.00 C ATOM 324 C THR A 21 3.789 -8.737 -1.012 1.00 0.00 C ATOM 325 O THR A 21 3.862 -9.280 -2.110 1.00 0.00 O ATOM 326 CB THR A 21 1.743 -9.478 0.262 1.00 0.00 C ATOM 327 OG1 THR A 21 2.509 -10.045 1.320 1.00 0.00 O ATOM 328 CG2 THR A 21 1.396 -10.600 -0.724 1.00 0.00 C ATOM 0 H THR A 21 1.366 -7.994 -2.130 1.00 0.00 H new ATOM 0 HA THR A 21 2.694 -7.651 0.463 1.00 0.00 H new ATOM 0 HB THR A 21 0.812 -9.053 0.637 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.014 -10.791 1.719 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.870 -11.397 -0.198 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.759 -10.205 -1.515 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.312 -10.997 -1.161 1.00 0.00 H new ATOM 336 N LYS A 22 4.889 -8.409 -0.313 1.00 0.00 N ATOM 337 CA LYS A 22 6.218 -8.420 -0.889 1.00 0.00 C ATOM 338 C LYS A 22 7.240 -8.797 0.173 1.00 0.00 C ATOM 339 O LYS A 22 8.438 -8.825 -0.084 1.00 0.00 O ATOM 340 CB LYS A 22 6.577 -6.970 -1.339 1.00 0.00 C ATOM 341 CG LYS A 22 5.646 -6.363 -2.407 1.00 0.00 C ATOM 342 CD LYS A 22 5.920 -4.877 -2.701 1.00 0.00 C ATOM 343 CE LYS A 22 5.553 -3.897 -1.574 1.00 0.00 C ATOM 344 NZ LYS A 22 4.095 -3.849 -1.344 1.00 0.00 N ATOM 0 H LYS A 22 4.867 -8.130 0.668 1.00 0.00 H new ATOM 0 HA LYS A 22 6.234 -9.128 -1.718 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.568 -6.322 -0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.596 -6.969 -1.726 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.750 -6.931 -3.331 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.612 -6.474 -2.079 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.979 -4.760 -2.929 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.368 -4.595 -3.597 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.057 -4.195 -0.654 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.914 -2.900 -1.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.859 -3.004 -0.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.600 -3.809 -2.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.797 -4.700 -0.826 1.00 0.00 H new