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= 0.548 USER MOD Set 1.2: A 11 LYS NZ :NH3+ -108:sc= 1.59 (180deg=-0.215) 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+ -153:sc= 2.22 (180deg=0.652) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 -11.760 -25.144 -2.534 1.00 0.00 N ATOM 22 CA LEU A 2 -10.507 -24.434 -2.681 1.00 0.00 C ATOM 23 C LEU A 2 -10.896 -22.965 -2.681 1.00 0.00 C ATOM 24 O LEU A 2 -11.992 -22.677 -3.167 1.00 0.00 O ATOM 25 CB LEU A 2 -9.769 -24.769 -4.009 1.00 0.00 C ATOM 26 CG LEU A 2 -9.288 -26.233 -4.145 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.341 -27.149 -4.793 1.00 0.00 C ATOM 28 CD2 LEU A 2 -7.992 -26.298 -4.968 1.00 0.00 C ATOM 0 HA LEU A 2 -9.819 -24.711 -1.882 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.434 -24.543 -4.842 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.906 -24.110 -4.102 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.111 -26.593 -3.132 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.948 -28.163 -4.862 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.245 -27.151 -4.184 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.577 -26.782 -5.792 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.667 -27.335 -5.054 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.172 -25.890 -5.963 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.216 -25.715 -4.472 1.00 0.00 H new ATOM 40 N PRO A 3 -10.147 -22.004 -2.134 1.00 0.00 N ATOM 41 CA PRO A 3 -10.554 -20.598 -2.122 1.00 0.00 C ATOM 42 C PRO A 3 -10.820 -20.014 -3.507 1.00 0.00 C ATOM 43 O PRO A 3 -9.907 -19.884 -4.325 1.00 0.00 O ATOM 44 CB PRO A 3 -9.409 -19.888 -1.378 1.00 0.00 C ATOM 45 CG PRO A 3 -8.193 -20.796 -1.594 1.00 0.00 C ATOM 46 CD PRO A 3 -8.804 -22.197 -1.582 1.00 0.00 C ATOM 0 HA PRO A 3 -11.518 -20.465 -1.631 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.235 -18.889 -1.778 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.635 -19.772 -0.318 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.692 -20.582 -2.538 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.452 -20.672 -0.805 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.221 -22.892 -2.186 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.843 -22.607 -0.573 1.00 0.00 H new ATOM 54 N ILE A 4 -12.075 -19.590 -3.764 1.00 0.00 N ATOM 55 CA ILE A 4 -12.517 -19.094 -5.058 1.00 0.00 C ATOM 56 C ILE A 4 -11.869 -17.768 -5.406 1.00 0.00 C ATOM 57 O ILE A 4 -11.344 -17.584 -6.501 1.00 0.00 O ATOM 58 CB ILE A 4 -14.043 -18.983 -5.110 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.692 -20.359 -4.801 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.492 -18.460 -6.497 1.00 0.00 C ATOM 61 CD1 ILE A 4 -16.219 -20.301 -4.663 1.00 0.00 C ATOM 0 H ILE A 4 -12.812 -19.588 -3.058 1.00 0.00 H new ATOM 0 HA ILE A 4 -12.199 -19.819 -5.807 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.373 -18.273 -4.352 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.434 -21.060 -5.595 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.267 -20.753 -3.878 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.579 -18.385 -6.523 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -14.056 -17.477 -6.674 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -14.157 -19.150 -7.272 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -16.603 -21.298 -4.447 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.485 -19.626 -3.850 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.655 -19.938 -5.594 1.00 0.00 H new ATOM 73 N LEU A 5 -11.836 -16.827 -4.440 1.00 0.00 N ATOM 74 CA LEU A 5 -11.300 -15.490 -4.615 1.00 0.00 C ATOM 75 C LEU A 5 -9.819 -15.493 -4.954 1.00 0.00 C ATOM 76 O LEU A 5 -9.386 -14.817 -5.881 1.00 0.00 O ATOM 77 CB LEU A 5 -11.524 -14.615 -3.349 1.00 0.00 C ATOM 78 CG LEU A 5 -12.995 -14.305 -2.961 1.00 0.00 C ATOM 79 CD1 LEU A 5 -13.808 -13.733 -4.133 1.00 0.00 C ATOM 80 CD2 LEU A 5 -13.743 -15.476 -2.299 1.00 0.00 C ATOM 0 H LEU A 5 -12.193 -16.994 -3.499 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.846 -15.063 -5.457 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.048 -15.113 -2.504 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.005 -13.668 -3.495 1.00 0.00 H new ATOM 0 HG LEU A 5 -12.906 -13.533 -2.197 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -14.829 -13.535 -3.805 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.350 -12.805 -4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.823 -14.453 -4.951 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.762 -15.170 -2.062 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.769 -16.324 -2.983 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.229 -15.765 -1.382 1.00 0.00 H new ATOM 92 N ALA A 6 -9.010 -16.313 -4.251 1.00 0.00 N ATOM 93 CA ALA A 6 -7.601 -16.493 -4.545 1.00 0.00 C ATOM 94 C ALA A 6 -7.360 -17.110 -5.920 1.00 0.00 C ATOM 95 O ALA A 6 -6.519 -16.653 -6.691 1.00 0.00 O ATOM 96 CB ALA A 6 -6.964 -17.376 -3.456 1.00 0.00 C ATOM 0 H ALA A 6 -9.334 -16.867 -3.459 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.139 -15.506 -4.555 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.905 -17.514 -3.673 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.076 -16.894 -2.485 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.460 -18.346 -3.438 1.00 0.00 H new ATOM 102 N SER A 7 -8.147 -18.147 -6.283 1.00 0.00 N ATOM 103 CA SER A 7 -8.080 -18.783 -7.593 1.00 0.00 C ATOM 104 C SER A 7 -8.435 -17.843 -8.736 1.00 0.00 C ATOM 105 O SER A 7 -7.764 -17.834 -9.769 1.00 0.00 O ATOM 106 CB SER A 7 -9.005 -20.034 -7.662 1.00 0.00 C ATOM 107 OG SER A 7 -8.795 -20.828 -8.842 1.00 0.00 O ATOM 0 H SER A 7 -8.845 -18.559 -5.664 1.00 0.00 H new ATOM 0 HA SER A 7 -7.039 -19.082 -7.716 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.835 -20.652 -6.781 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.046 -19.711 -7.629 1.00 0.00 H new ATOM 0 HG SER A 7 -9.401 -21.598 -8.830 1.00 0.00 H new ATOM 113 N LEU A 8 -9.493 -17.023 -8.581 1.00 0.00 N ATOM 114 CA LEU A 8 -9.883 -16.008 -9.543 1.00 0.00 C ATOM 115 C LEU A 8 -8.870 -14.877 -9.653 1.00 0.00 C ATOM 116 O LEU A 8 -8.407 -14.546 -10.744 1.00 0.00 O ATOM 117 CB LEU A 8 -11.283 -15.468 -9.145 1.00 0.00 C ATOM 118 CG LEU A 8 -12.022 -14.608 -10.197 1.00 0.00 C ATOM 119 CD1 LEU A 8 -13.539 -14.688 -9.958 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.600 -13.129 -10.199 1.00 0.00 C ATOM 0 H LEU A 8 -10.103 -17.059 -7.764 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.921 -16.465 -10.532 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.917 -16.319 -8.895 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.173 -14.875 -8.237 1.00 0.00 H new ATOM 0 HG LEU A 8 -11.749 -15.020 -11.169 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -14.057 -14.081 -10.701 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.867 -15.724 -10.044 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -13.770 -14.316 -8.960 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.162 -12.591 -10.963 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -11.805 -12.691 -9.222 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.534 -13.055 -10.413 1.00 0.00 H new ATOM 132 N ALA A 9 -8.439 -14.302 -8.510 1.00 0.00 N ATOM 133 CA ALA A 9 -7.518 -13.184 -8.445 1.00 0.00 C ATOM 134 C ALA A 9 -6.147 -13.488 -9.020 1.00 0.00 C ATOM 135 O ALA A 9 -5.556 -12.665 -9.712 1.00 0.00 O ATOM 136 CB ALA A 9 -7.376 -12.702 -6.990 1.00 0.00 C ATOM 0 H ALA A 9 -8.740 -14.623 -7.590 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.948 -12.399 -9.067 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.682 -11.862 -6.951 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.349 -12.386 -6.615 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.996 -13.516 -6.373 1.00 0.00 H new ATOM 142 N ALA A 10 -5.621 -14.706 -8.790 1.00 0.00 N ATOM 143 CA ALA A 10 -4.337 -15.122 -9.314 1.00 0.00 C ATOM 144 C ALA A 10 -4.325 -15.341 -10.826 1.00 0.00 C ATOM 145 O ALA A 10 -3.268 -15.377 -11.446 1.00 0.00 O ATOM 146 CB ALA A 10 -3.900 -16.417 -8.602 1.00 0.00 C ATOM 0 H ALA A 10 -6.088 -15.421 -8.232 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.640 -14.307 -9.120 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.933 -16.738 -8.991 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.817 -16.233 -7.531 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.640 -17.198 -8.780 1.00 0.00 H new ATOM 152 N LYS A 11 -5.504 -15.475 -11.464 1.00 0.00 N ATOM 153 CA LYS A 11 -5.610 -15.493 -12.913 1.00 0.00 C ATOM 154 C LYS A 11 -5.870 -14.096 -13.451 1.00 0.00 C ATOM 155 O LYS A 11 -5.141 -13.594 -14.300 1.00 0.00 O ATOM 156 CB LYS A 11 -6.768 -16.422 -13.353 1.00 0.00 C ATOM 157 CG LYS A 11 -6.525 -17.892 -12.975 1.00 0.00 C ATOM 158 CD LYS A 11 -7.805 -18.736 -13.112 1.00 0.00 C ATOM 159 CE LYS A 11 -7.693 -20.163 -12.564 1.00 0.00 C ATOM 160 NZ LYS A 11 -7.263 -20.108 -11.154 1.00 0.00 N ATOM 0 H LYS A 11 -6.397 -15.572 -10.981 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.666 -15.863 -13.313 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.696 -16.082 -12.894 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.900 -16.346 -14.432 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.745 -18.308 -13.614 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.160 -17.948 -11.949 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.618 -18.226 -12.595 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.080 -18.786 -14.166 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.653 -20.673 -12.644 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.977 -20.737 -13.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.277 -20.431 -11.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.334 -19.130 -10.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.874 -20.724 -10.580 1.00 0.00 H new ATOM 174 N PHE A 12 -6.925 -13.429 -12.941 1.00 0.00 N ATOM 175 CA PHE A 12 -7.392 -12.138 -13.412 1.00 0.00 C ATOM 176 C PHE A 12 -6.418 -10.990 -13.158 1.00 0.00 C ATOM 177 O PHE A 12 -6.169 -10.148 -14.017 1.00 0.00 O ATOM 178 CB PHE A 12 -8.763 -11.858 -12.732 1.00 0.00 C ATOM 179 CG PHE A 12 -9.474 -10.663 -13.308 1.00 0.00 C ATOM 180 CD1 PHE A 12 -9.651 -9.498 -12.542 1.00 0.00 C ATOM 181 CD2 PHE A 12 -9.971 -10.697 -14.621 1.00 0.00 C ATOM 182 CE1 PHE A 12 -10.312 -8.386 -13.079 1.00 0.00 C ATOM 183 CE2 PHE A 12 -10.632 -9.587 -15.162 1.00 0.00 C ATOM 184 CZ PHE A 12 -10.802 -8.430 -14.390 1.00 0.00 C ATOM 0 H PHE A 12 -7.482 -13.796 -12.169 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.484 -12.188 -14.497 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -9.399 -12.737 -12.835 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.607 -11.701 -11.665 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -9.274 -9.460 -11.531 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.842 -11.587 -15.219 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -10.444 -7.495 -12.482 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -11.010 -9.623 -16.173 1.00 0.00 H new ATOM 0 HZ PHE A 12 -11.311 -7.573 -14.806 1.00 0.00 H new ATOM 194 N GLY A 13 -5.820 -10.928 -11.955 1.00 0.00 N ATOM 195 CA GLY A 13 -4.984 -9.800 -11.582 1.00 0.00 C ATOM 196 C GLY A 13 -3.842 -10.135 -10.664 1.00 0.00 C ATOM 197 O GLY A 13 -3.732 -9.464 -9.639 1.00 0.00 O ATOM 0 H GLY A 13 -5.906 -11.647 -11.236 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.582 -9.349 -12.489 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.608 -9.047 -11.101 1.00 0.00 H new ATOM 201 N PRO A 14 -2.923 -11.076 -10.925 1.00 0.00 N ATOM 202 CA PRO A 14 -1.909 -11.507 -9.954 1.00 0.00 C ATOM 203 C PRO A 14 -0.888 -10.426 -9.654 1.00 0.00 C ATOM 204 O PRO A 14 -0.088 -10.571 -8.735 1.00 0.00 O ATOM 205 CB PRO A 14 -1.241 -12.715 -10.634 1.00 0.00 C ATOM 206 CG PRO A 14 -1.468 -12.490 -12.133 1.00 0.00 C ATOM 207 CD PRO A 14 -2.857 -11.859 -12.162 1.00 0.00 C ATOM 0 HA PRO A 14 -2.354 -11.743 -8.987 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.178 -12.765 -10.397 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.686 -13.653 -10.302 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.714 -11.832 -12.564 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.434 -13.424 -12.694 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.989 -11.227 -13.040 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.639 -12.618 -12.195 1.00 0.00 H new ATOM 215 N LYS A 15 -0.932 -9.314 -10.408 1.00 0.00 N ATOM 216 CA LYS A 15 -0.134 -8.122 -10.251 1.00 0.00 C ATOM 217 C LYS A 15 -0.319 -7.486 -8.872 1.00 0.00 C ATOM 218 O LYS A 15 0.633 -7.005 -8.260 1.00 0.00 O ATOM 219 CB LYS A 15 -0.518 -7.076 -11.341 1.00 0.00 C ATOM 220 CG LYS A 15 -0.905 -7.616 -12.741 1.00 0.00 C ATOM 221 CD LYS A 15 0.211 -8.319 -13.541 1.00 0.00 C ATOM 222 CE LYS A 15 -0.272 -8.725 -14.948 1.00 0.00 C ATOM 223 NZ LYS A 15 0.813 -9.333 -15.758 1.00 0.00 N ATOM 0 H LYS A 15 -1.577 -9.236 -11.194 1.00 0.00 H new ATOM 0 HA LYS A 15 0.910 -8.418 -10.357 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.354 -6.488 -10.964 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.323 -6.393 -11.464 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.731 -8.317 -12.620 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.279 -6.783 -13.337 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.071 -7.655 -13.628 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.545 -9.204 -13.000 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.096 -9.433 -14.858 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.661 -7.847 -15.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.444 -9.590 -16.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.589 -8.650 -15.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.167 -10.186 -15.279 1.00 0.00 H new ATOM 237 N LEU A 16 -1.568 -7.489 -8.344 1.00 0.00 N ATOM 238 CA LEU A 16 -1.921 -6.876 -7.073 1.00 0.00 C ATOM 239 C LEU A 16 -1.205 -7.482 -5.875 1.00 0.00 C ATOM 240 O LEU A 16 -0.764 -6.763 -4.979 1.00 0.00 O ATOM 241 CB LEU A 16 -3.462 -6.807 -6.872 1.00 0.00 C ATOM 242 CG LEU A 16 -4.218 -8.138 -6.645 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.385 -8.479 -5.155 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.609 -8.081 -7.297 1.00 0.00 C ATOM 0 H LEU A 16 -2.361 -7.930 -8.811 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.554 -5.851 -7.130 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.660 -6.159 -6.018 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.893 -6.322 -7.748 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.612 -8.918 -7.105 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.922 -9.422 -5.056 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.403 -8.570 -4.690 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.948 -7.687 -4.661 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.129 -9.024 -7.129 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.184 -7.266 -6.857 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.502 -7.912 -8.368 1.00 0.00 H new ATOM 256 N PHE A 17 -1.022 -8.822 -5.849 1.00 0.00 N ATOM 257 CA PHE A 17 -0.323 -9.520 -4.783 1.00 0.00 C ATOM 258 C PHE A 17 1.129 -9.094 -4.675 1.00 0.00 C ATOM 259 O PHE A 17 1.612 -8.772 -3.591 1.00 0.00 O ATOM 260 CB PHE A 17 -0.364 -11.055 -4.989 1.00 0.00 C ATOM 261 CG PHE A 17 -1.777 -11.557 -4.918 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.381 -12.143 -6.041 1.00 0.00 C ATOM 263 CD2 PHE A 17 -2.508 -11.464 -3.721 1.00 0.00 C ATOM 264 CE1 PHE A 17 -3.697 -12.616 -5.978 1.00 0.00 C ATOM 265 CE2 PHE A 17 -3.824 -11.939 -3.652 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.419 -12.514 -4.782 1.00 0.00 C ATOM 0 H PHE A 17 -1.365 -9.442 -6.583 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.843 -9.254 -3.863 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.071 -11.310 -5.956 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.242 -11.546 -4.228 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.825 -12.230 -6.963 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.051 -11.023 -2.847 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.155 -13.059 -6.850 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.379 -11.862 -2.729 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.434 -12.879 -4.731 1.00 0.00 H new ATOM 276 N SER A 18 1.830 -9.005 -5.821 1.00 0.00 N ATOM 277 CA SER A 18 3.201 -8.525 -5.913 1.00 0.00 C ATOM 278 C SER A 18 3.363 -7.090 -5.460 1.00 0.00 C ATOM 279 O SER A 18 4.327 -6.736 -4.788 1.00 0.00 O ATOM 280 CB SER A 18 3.758 -8.614 -7.355 1.00 0.00 C ATOM 281 OG SER A 18 3.631 -9.947 -7.845 1.00 0.00 O ATOM 0 H SER A 18 1.440 -9.274 -6.724 1.00 0.00 H new ATOM 0 HA SER A 18 3.758 -9.183 -5.246 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.218 -7.926 -8.005 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.805 -8.311 -7.369 1.00 0.00 H new ATOM 0 HG SER A 18 3.984 -9.995 -8.758 1.00 0.00 H new ATOM 287 N LEU A 19 2.401 -6.211 -5.806 1.00 0.00 N ATOM 288 CA LEU A 19 2.380 -4.839 -5.332 1.00 0.00 C ATOM 289 C LEU A 19 2.219 -4.709 -3.822 1.00 0.00 C ATOM 290 O LEU A 19 2.912 -3.908 -3.189 1.00 0.00 O ATOM 291 CB LEU A 19 1.265 -4.023 -6.032 1.00 0.00 C ATOM 292 CG LEU A 19 1.495 -3.794 -7.541 1.00 0.00 C ATOM 293 CD1 LEU A 19 0.231 -3.214 -8.193 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.695 -2.872 -7.814 1.00 0.00 C ATOM 0 H LEU A 19 1.623 -6.446 -6.422 1.00 0.00 H new ATOM 0 HA LEU A 19 3.360 -4.437 -5.589 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.314 -4.538 -5.896 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.176 -3.055 -5.539 1.00 0.00 H new ATOM 0 HG LEU A 19 1.720 -4.766 -7.981 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.409 -3.058 -9.257 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.598 -3.910 -8.062 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.017 -2.262 -7.723 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.816 -2.741 -8.889 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.522 -1.902 -7.348 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.599 -3.318 -7.399 1.00 0.00 H new ATOM 306 N VAL A 20 1.316 -5.487 -3.186 1.00 0.00 N ATOM 307 CA VAL A 20 1.091 -5.370 -1.751 1.00 0.00 C ATOM 308 C VAL A 20 2.062 -6.190 -0.898 1.00 0.00 C ATOM 309 O VAL A 20 2.806 -5.621 -0.092 1.00 0.00 O ATOM 310 CB VAL A 20 -0.379 -5.585 -1.371 1.00 0.00 C ATOM 311 CG1 VAL A 20 -0.880 -7.027 -1.592 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.619 -5.130 0.083 1.00 0.00 C ATOM 0 H VAL A 20 0.742 -6.192 -3.649 1.00 0.00 H new ATOM 0 HA VAL A 20 1.324 -4.334 -1.505 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.968 -4.969 -2.051 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.928 -7.097 -1.300 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.779 -7.290 -2.645 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.288 -7.714 -0.988 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.665 -5.286 0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.014 -5.710 0.755 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.375 -4.072 0.178 1.00 0.00 H new ATOM 322 N THR A 21 2.170 -7.525 -1.084 1.00 0.00 N ATOM 323 CA THR A 21 2.811 -8.420 -0.113 1.00 0.00 C ATOM 324 C THR A 21 4.217 -8.783 -0.551 1.00 0.00 C ATOM 325 O THR A 21 4.636 -9.928 -0.697 1.00 0.00 O ATOM 326 CB THR A 21 1.946 -9.608 0.325 1.00 0.00 C ATOM 327 OG1 THR A 21 2.525 -10.307 1.420 1.00 0.00 O ATOM 328 CG2 THR A 21 1.646 -10.615 -0.795 1.00 0.00 C ATOM 0 H THR A 21 1.814 -8.004 -1.911 1.00 0.00 H new ATOM 0 HA THR A 21 2.914 -7.856 0.814 1.00 0.00 H new ATOM 0 HB THR A 21 1.001 -9.154 0.623 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.946 -11.056 1.673 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.030 -11.424 -0.402 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.114 -10.113 -1.603 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.581 -11.024 -1.176 1.00 0.00 H new ATOM 336 N LYS A 22 5.030 -7.727 -0.718 1.00 0.00 N ATOM 337 CA LYS A 22 6.390 -7.754 -1.226 1.00 0.00 C ATOM 338 C LYS A 22 7.374 -8.516 -0.346 1.00 0.00 C ATOM 339 O LYS A 22 8.412 -8.978 -0.806 1.00 0.00 O ATOM 340 CB LYS A 22 6.880 -6.292 -1.349 1.00 0.00 C ATOM 341 CG LYS A 22 6.048 -5.457 -2.338 1.00 0.00 C ATOM 342 CD LYS A 22 6.314 -3.946 -2.234 1.00 0.00 C ATOM 343 CE LYS A 22 5.764 -3.271 -0.968 1.00 0.00 C ATOM 344 NZ LYS A 22 4.291 -3.350 -0.927 1.00 0.00 N ATOM 0 H LYS A 22 4.727 -6.781 -0.485 1.00 0.00 H new ATOM 0 HA LYS A 22 6.361 -8.277 -2.182 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.847 -5.820 -0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.922 -6.290 -1.668 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.265 -5.788 -3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.989 -5.645 -2.161 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.390 -3.779 -2.277 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.880 -3.456 -3.106 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.183 -3.751 -0.084 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.077 -2.227 -0.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.916 -2.553 -0.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.914 -3.308 -1.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.004 -4.245 -0.482 1.00 0.00 H new