USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 Single : A 7 SER OG : rot -29:sc= 0.0985 USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= 2.12 (180deg=1.42) USER MOD Single : A 15 LYS NZ :NH3+ 179:sc= 1.31 (180deg=1.28) USER MOD Single : A 21 THR OG1 : rot 77:sc= 1.17 USER MOD Single : A 22 LYS NZ :NH3+ 166:sc= 1.29 (180deg=1.2) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 2.060 0.901 -3.066 1.00 0.00 N ATOM 22 CA LEU A 2 2.454 2.213 -3.533 1.00 0.00 C ATOM 23 C LEU A 2 1.284 3.028 -4.106 1.00 0.00 C ATOM 24 O LEU A 2 0.420 2.460 -4.780 1.00 0.00 O ATOM 25 CB LEU A 2 3.574 2.132 -4.610 1.00 0.00 C ATOM 26 CG LEU A 2 4.941 1.597 -4.121 1.00 0.00 C ATOM 27 CD1 LEU A 2 5.002 0.066 -3.986 1.00 0.00 C ATOM 28 CD2 LEU A 2 6.052 2.057 -5.078 1.00 0.00 C ATOM 0 HA LEU A 2 2.829 2.724 -2.646 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.225 1.495 -5.422 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.723 3.128 -5.028 1.00 0.00 H new ATOM 0 HG LEU A 2 5.083 2.008 -3.122 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.992 -0.229 -3.639 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.252 -0.266 -3.268 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.805 -0.393 -4.955 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.013 1.678 -4.729 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.852 1.674 -6.079 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.080 3.146 -5.106 1.00 0.00 H new ATOM 40 N PRO A 3 1.210 4.358 -3.948 1.00 0.00 N ATOM 41 CA PRO A 3 0.058 5.159 -4.381 1.00 0.00 C ATOM 42 C PRO A 3 -0.054 5.244 -5.893 1.00 0.00 C ATOM 43 O PRO A 3 -1.044 5.757 -6.409 1.00 0.00 O ATOM 44 CB PRO A 3 0.303 6.536 -3.738 1.00 0.00 C ATOM 45 CG PRO A 3 1.817 6.599 -3.525 1.00 0.00 C ATOM 46 CD PRO A 3 2.158 5.155 -3.164 1.00 0.00 C ATOM 0 HA PRO A 3 -0.890 4.718 -4.073 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.040 7.343 -4.386 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.234 6.634 -2.795 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.340 6.928 -4.423 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.087 7.292 -2.728 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.190 4.913 -3.420 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.044 4.973 -2.095 1.00 0.00 H new ATOM 54 N ILE A 4 0.941 4.707 -6.621 1.00 0.00 N ATOM 55 CA ILE A 4 0.941 4.463 -8.051 1.00 0.00 C ATOM 56 C ILE A 4 -0.192 3.521 -8.445 1.00 0.00 C ATOM 57 O ILE A 4 -0.887 3.735 -9.434 1.00 0.00 O ATOM 58 CB ILE A 4 2.290 3.885 -8.490 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.459 4.800 -8.037 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.302 3.687 -10.023 1.00 0.00 C ATOM 61 CD1 ILE A 4 4.845 4.190 -8.285 1.00 0.00 C ATOM 0 H ILE A 4 1.817 4.418 -6.186 1.00 0.00 H new ATOM 0 HA ILE A 4 0.782 5.415 -8.558 1.00 0.00 H new ATOM 0 HB ILE A 4 2.428 2.915 -8.012 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.390 5.752 -8.564 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.350 5.015 -6.974 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.264 3.276 -10.329 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.506 2.999 -10.307 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.145 4.647 -10.515 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.614 4.884 -7.945 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.933 3.252 -7.736 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.974 4.000 -9.351 1.00 0.00 H new ATOM 73 N LEU A 5 -0.447 2.464 -7.643 1.00 0.00 N ATOM 74 CA LEU A 5 -1.525 1.518 -7.880 1.00 0.00 C ATOM 75 C LEU A 5 -2.888 2.194 -7.804 1.00 0.00 C ATOM 76 O LEU A 5 -3.727 2.041 -8.689 1.00 0.00 O ATOM 77 CB LEU A 5 -1.481 0.346 -6.860 1.00 0.00 C ATOM 78 CG LEU A 5 -0.386 -0.723 -7.099 1.00 0.00 C ATOM 79 CD1 LEU A 5 1.050 -0.228 -6.862 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.646 -1.934 -6.190 1.00 0.00 C ATOM 0 H LEU A 5 0.102 2.254 -6.810 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.380 1.124 -8.886 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.341 0.764 -5.863 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.452 -0.150 -6.865 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.454 -0.986 -8.155 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.751 -1.041 -7.052 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.265 0.602 -7.536 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.154 0.107 -5.830 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.124 -2.687 -6.358 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.623 -1.618 -5.147 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.624 -2.358 -6.419 1.00 0.00 H new ATOM 92 N ALA A 6 -3.108 3.028 -6.769 1.00 0.00 N ATOM 93 CA ALA A 6 -4.305 3.829 -6.612 1.00 0.00 C ATOM 94 C ALA A 6 -4.479 4.879 -7.706 1.00 0.00 C ATOM 95 O ALA A 6 -5.558 5.051 -8.277 1.00 0.00 O ATOM 96 CB ALA A 6 -4.272 4.511 -5.231 1.00 0.00 C ATOM 0 H ALA A 6 -2.436 3.155 -6.012 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.159 3.157 -6.695 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.169 5.117 -5.103 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.233 3.751 -4.451 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.391 5.149 -5.161 1.00 0.00 H new ATOM 102 N SER A 7 -3.396 5.600 -8.063 1.00 0.00 N ATOM 103 CA SER A 7 -3.433 6.625 -9.092 1.00 0.00 C ATOM 104 C SER A 7 -3.754 6.086 -10.476 1.00 0.00 C ATOM 105 O SER A 7 -4.577 6.681 -11.179 1.00 0.00 O ATOM 106 CB SER A 7 -2.174 7.541 -9.101 1.00 0.00 C ATOM 107 OG SER A 7 -1.030 6.923 -9.689 1.00 0.00 O ATOM 0 H SER A 7 -2.477 5.477 -7.637 1.00 0.00 H new ATOM 0 HA SER A 7 -4.272 7.261 -8.811 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.404 8.457 -9.646 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.936 7.830 -8.077 1.00 0.00 H new ATOM 0 HG SER A 7 -1.078 5.953 -9.557 1.00 0.00 H new ATOM 113 N LEU A 8 -3.157 4.936 -10.867 1.00 0.00 N ATOM 114 CA LEU A 8 -3.482 4.164 -12.057 1.00 0.00 C ATOM 115 C LEU A 8 -4.871 3.547 -12.032 1.00 0.00 C ATOM 116 O LEU A 8 -5.601 3.616 -13.022 1.00 0.00 O ATOM 117 CB LEU A 8 -2.447 3.040 -12.309 1.00 0.00 C ATOM 118 CG LEU A 8 -1.042 3.540 -12.709 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.060 2.359 -12.744 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.035 4.263 -14.065 1.00 0.00 C ATOM 0 H LEU A 8 -2.402 4.514 -10.326 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.455 4.891 -12.869 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.360 2.435 -11.407 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.824 2.387 -13.096 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.732 4.265 -11.956 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.930 2.717 -13.027 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.011 1.897 -11.758 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.401 1.623 -13.472 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.022 4.593 -14.296 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.381 3.582 -14.842 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.697 5.128 -14.020 1.00 0.00 H new ATOM 132 N ALA A 9 -5.321 2.966 -10.898 1.00 0.00 N ATOM 133 CA ALA A 9 -6.661 2.416 -10.751 1.00 0.00 C ATOM 134 C ALA A 9 -7.734 3.470 -10.994 1.00 0.00 C ATOM 135 O ALA A 9 -8.695 3.263 -11.733 1.00 0.00 O ATOM 136 CB ALA A 9 -6.836 1.807 -9.347 1.00 0.00 C ATOM 0 H ALA A 9 -4.749 2.871 -10.059 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.780 1.637 -11.504 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.842 1.399 -9.250 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.106 1.010 -9.202 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.684 2.580 -8.594 1.00 0.00 H new ATOM 142 N ALA A 10 -7.510 4.691 -10.480 1.00 0.00 N ATOM 143 CA ALA A 10 -8.345 5.839 -10.749 1.00 0.00 C ATOM 144 C ALA A 10 -8.084 6.498 -12.113 1.00 0.00 C ATOM 145 O ALA A 10 -8.365 7.681 -12.307 1.00 0.00 O ATOM 146 CB ALA A 10 -8.131 6.860 -9.613 1.00 0.00 C ATOM 0 H ALA A 10 -6.728 4.895 -9.858 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.378 5.494 -10.790 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.751 7.738 -9.792 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.408 6.408 -8.661 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.082 7.156 -9.583 1.00 0.00 H new ATOM 152 N LYS A 11 -7.537 5.762 -13.104 1.00 0.00 N ATOM 153 CA LYS A 11 -7.594 6.113 -14.520 1.00 0.00 C ATOM 154 C LYS A 11 -8.074 4.915 -15.332 1.00 0.00 C ATOM 155 O LYS A 11 -8.778 5.065 -16.337 1.00 0.00 O ATOM 156 CB LYS A 11 -6.203 6.487 -15.122 1.00 0.00 C ATOM 157 CG LYS A 11 -5.380 7.526 -14.343 1.00 0.00 C ATOM 158 CD LYS A 11 -6.021 8.920 -14.226 1.00 0.00 C ATOM 159 CE LYS A 11 -5.565 9.712 -12.991 1.00 0.00 C ATOM 160 NZ LYS A 11 -5.984 9.003 -11.763 1.00 0.00 N ATOM 0 H LYS A 11 -7.036 4.891 -12.928 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.265 6.970 -14.576 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.611 5.576 -15.207 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.358 6.862 -16.134 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.198 7.142 -13.339 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.408 7.631 -14.825 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.785 9.494 -15.122 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.105 8.809 -14.195 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.482 9.831 -13.003 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.995 10.713 -13.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.843 9.622 -10.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.989 8.747 -11.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.414 8.140 -11.649 1.00 0.00 H new ATOM 174 N PHE A 12 -7.701 3.690 -14.909 1.00 0.00 N ATOM 175 CA PHE A 12 -7.879 2.481 -15.687 1.00 0.00 C ATOM 176 C PHE A 12 -8.901 1.505 -15.132 1.00 0.00 C ATOM 177 O PHE A 12 -9.197 0.531 -15.808 1.00 0.00 O ATOM 178 CB PHE A 12 -6.528 1.725 -15.819 1.00 0.00 C ATOM 179 CG PHE A 12 -5.605 2.469 -16.744 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.538 3.236 -16.249 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.794 2.387 -18.134 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.693 3.933 -17.122 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.950 3.079 -19.012 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.901 3.856 -18.504 1.00 0.00 C ATOM 0 H PHE A 12 -7.263 3.527 -14.002 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.255 2.828 -16.650 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.064 1.620 -14.838 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.702 0.718 -16.199 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.367 3.289 -15.184 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.598 1.784 -18.529 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.882 4.529 -16.729 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.108 3.014 -20.078 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.253 4.396 -19.179 1.00 0.00 H new ATOM 194 N GLY A 13 -9.515 1.725 -13.950 1.00 0.00 N ATOM 195 CA GLY A 13 -10.479 0.791 -13.341 1.00 0.00 C ATOM 196 C GLY A 13 -11.579 0.210 -14.220 1.00 0.00 C ATOM 197 O GLY A 13 -11.642 -1.010 -14.362 1.00 0.00 O ATOM 0 H GLY A 13 -9.353 2.562 -13.390 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.915 -0.042 -12.921 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.957 1.304 -12.507 1.00 0.00 H new ATOM 201 N PRO A 14 -12.437 0.984 -14.886 1.00 0.00 N ATOM 202 CA PRO A 14 -13.472 0.412 -15.747 1.00 0.00 C ATOM 203 C PRO A 14 -12.884 -0.023 -17.077 1.00 0.00 C ATOM 204 O PRO A 14 -13.461 -0.864 -17.760 1.00 0.00 O ATOM 205 CB PRO A 14 -14.493 1.554 -15.906 1.00 0.00 C ATOM 206 CG PRO A 14 -13.697 2.834 -15.627 1.00 0.00 C ATOM 207 CD PRO A 14 -12.705 2.385 -14.555 1.00 0.00 C ATOM 0 HA PRO A 14 -13.930 -0.486 -15.332 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.921 1.565 -16.908 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.322 1.444 -15.207 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -13.190 3.199 -16.520 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.339 3.641 -15.273 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.794 2.982 -14.579 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -13.126 2.485 -13.554 1.00 0.00 H new ATOM 215 N LYS A 15 -11.722 0.533 -17.472 1.00 0.00 N ATOM 216 CA LYS A 15 -10.998 0.117 -18.660 1.00 0.00 C ATOM 217 C LYS A 15 -10.453 -1.296 -18.513 1.00 0.00 C ATOM 218 O LYS A 15 -10.501 -2.086 -19.446 1.00 0.00 O ATOM 219 CB LYS A 15 -9.846 1.092 -19.016 1.00 0.00 C ATOM 220 CG LYS A 15 -10.300 2.551 -19.203 1.00 0.00 C ATOM 221 CD LYS A 15 -9.124 3.467 -19.591 1.00 0.00 C ATOM 222 CE LYS A 15 -9.490 4.930 -19.875 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.092 5.553 -18.677 1.00 0.00 N ATOM 0 H LYS A 15 -11.266 1.290 -16.962 1.00 0.00 H new ATOM 0 HA LYS A 15 -11.718 0.133 -19.478 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.094 1.054 -18.228 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.365 0.751 -19.933 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.068 2.597 -19.975 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.754 2.912 -18.280 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.388 3.445 -18.787 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.641 3.053 -20.476 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.599 5.483 -20.172 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.189 4.981 -20.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.319 6.548 -18.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.963 5.045 -18.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.419 5.506 -17.886 1.00 0.00 H new ATOM 237 N LEU A 16 -9.961 -1.654 -17.310 1.00 0.00 N ATOM 238 CA LEU A 16 -9.478 -2.972 -16.941 1.00 0.00 C ATOM 239 C LEU A 16 -10.554 -4.036 -17.067 1.00 0.00 C ATOM 240 O LEU A 16 -10.326 -5.097 -17.644 1.00 0.00 O ATOM 241 CB LEU A 16 -8.895 -2.908 -15.505 1.00 0.00 C ATOM 242 CG LEU A 16 -8.065 -4.128 -15.044 1.00 0.00 C ATOM 243 CD1 LEU A 16 -7.036 -3.689 -13.990 1.00 0.00 C ATOM 244 CD2 LEU A 16 -8.920 -5.264 -14.459 1.00 0.00 C ATOM 0 H LEU A 16 -9.892 -0.988 -16.541 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.692 -3.266 -17.636 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.267 -2.020 -15.431 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.721 -2.774 -14.807 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.573 -4.518 -15.935 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.454 -4.552 -13.668 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.370 -2.942 -14.421 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.554 -3.261 -13.132 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.273 -6.087 -14.156 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.469 -4.897 -13.592 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.624 -5.615 -15.213 1.00 0.00 H new ATOM 256 N PHE A 17 -11.793 -3.743 -16.615 1.00 0.00 N ATOM 257 CA PHE A 17 -12.949 -4.606 -16.815 1.00 0.00 C ATOM 258 C PHE A 17 -13.225 -4.845 -18.304 1.00 0.00 C ATOM 259 O PHE A 17 -13.427 -5.971 -18.763 1.00 0.00 O ATOM 260 CB PHE A 17 -14.181 -3.965 -16.118 1.00 0.00 C ATOM 261 CG PHE A 17 -15.389 -4.862 -16.180 1.00 0.00 C ATOM 262 CD1 PHE A 17 -15.515 -5.948 -15.299 1.00 0.00 C ATOM 263 CD2 PHE A 17 -16.385 -4.647 -17.148 1.00 0.00 C ATOM 264 CE1 PHE A 17 -16.618 -6.807 -15.383 1.00 0.00 C ATOM 265 CE2 PHE A 17 -17.486 -5.507 -17.239 1.00 0.00 C ATOM 266 CZ PHE A 17 -17.603 -6.587 -16.355 1.00 0.00 C ATOM 0 H PHE A 17 -12.007 -2.890 -16.098 1.00 0.00 H new ATOM 0 HA PHE A 17 -12.743 -5.581 -16.373 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.939 -3.752 -15.077 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.412 -3.011 -16.593 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -14.756 -6.122 -14.551 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -16.300 -3.812 -17.827 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -16.709 -7.638 -14.699 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -18.244 -5.338 -17.990 1.00 0.00 H new ATOM 0 HZ PHE A 17 -18.453 -7.250 -16.423 1.00 0.00 H new ATOM 276 N CYS A 18 -13.170 -3.779 -19.123 1.00 0.00 N ATOM 277 CA CYS A 18 -13.256 -3.889 -20.566 1.00 0.00 C ATOM 278 C CYS A 18 -12.112 -4.641 -21.226 1.00 0.00 C ATOM 279 O CYS A 18 -12.349 -5.373 -22.179 1.00 0.00 O ATOM 280 CB CYS A 18 -13.471 -2.519 -21.245 1.00 0.00 C ATOM 281 SG CYS A 18 -15.092 -1.822 -20.809 1.00 0.00 S ATOM 0 H CYS A 18 -13.064 -2.821 -18.789 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.141 -4.505 -20.726 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.682 -1.831 -20.941 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.398 -2.630 -22.327 1.00 0.00 H new ATOM 286 N LEU A 19 -10.855 -4.522 -20.755 1.00 0.00 N ATOM 287 CA LEU A 19 -9.737 -5.348 -21.199 1.00 0.00 C ATOM 288 C LEU A 19 -9.917 -6.832 -20.881 1.00 0.00 C ATOM 289 O LEU A 19 -9.707 -7.694 -21.732 1.00 0.00 O ATOM 290 CB LEU A 19 -8.396 -4.859 -20.597 1.00 0.00 C ATOM 291 CG LEU A 19 -7.923 -3.484 -21.117 1.00 0.00 C ATOM 292 CD1 LEU A 19 -6.740 -2.975 -20.280 1.00 0.00 C ATOM 293 CD2 LEU A 19 -7.533 -3.527 -22.602 1.00 0.00 C ATOM 0 H LEU A 19 -10.594 -3.837 -20.046 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.715 -5.241 -22.283 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.496 -4.808 -19.513 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.625 -5.599 -20.811 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.763 -2.797 -21.017 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.417 -2.005 -20.658 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.047 -2.875 -19.239 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.915 -3.684 -20.348 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.207 -2.537 -22.921 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.721 -4.240 -22.744 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.394 -3.835 -23.196 1.00 0.00 H new ATOM 305 N VAL A 20 -10.396 -7.171 -19.665 1.00 0.00 N ATOM 306 CA VAL A 20 -10.756 -8.529 -19.256 1.00 0.00 C ATOM 307 C VAL A 20 -11.850 -9.115 -20.145 1.00 0.00 C ATOM 308 O VAL A 20 -11.839 -10.301 -20.490 1.00 0.00 O ATOM 309 CB VAL A 20 -11.156 -8.567 -17.780 1.00 0.00 C ATOM 310 CG1 VAL A 20 -11.765 -9.923 -17.363 1.00 0.00 C ATOM 311 CG2 VAL A 20 -9.900 -8.297 -16.927 1.00 0.00 C ATOM 0 H VAL A 20 -10.544 -6.483 -18.927 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.873 -9.156 -19.380 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.920 -7.806 -17.621 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -12.030 -9.893 -16.306 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.658 -10.118 -17.956 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -11.037 -10.716 -17.532 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.166 -8.320 -15.870 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.151 -9.063 -17.130 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.494 -7.317 -17.177 1.00 0.00 H new ATOM 321 N THR A 21 -12.784 -8.258 -20.594 1.00 0.00 N ATOM 322 CA THR A 21 -13.920 -8.609 -21.446 1.00 0.00 C ATOM 323 C THR A 21 -13.573 -8.454 -22.929 1.00 0.00 C ATOM 324 O THR A 21 -14.379 -8.729 -23.808 1.00 0.00 O ATOM 325 CB THR A 21 -15.143 -7.750 -21.103 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.353 -7.737 -19.696 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.447 -8.316 -21.686 1.00 0.00 C ATOM 0 H THR A 21 -12.762 -7.265 -20.361 1.00 0.00 H new ATOM 0 HA THR A 21 -14.159 -9.656 -21.257 1.00 0.00 H new ATOM 0 HB THR A 21 -14.930 -6.764 -21.517 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.707 -7.132 -19.274 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.279 -7.668 -21.412 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.368 -8.366 -22.772 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.619 -9.316 -21.288 1.00 0.00 H new ATOM 335 N LYS A 22 -12.316 -8.075 -23.253 1.00 0.00 N ATOM 336 CA LYS A 22 -11.787 -7.934 -24.608 1.00 0.00 C ATOM 337 C LYS A 22 -12.478 -6.878 -25.466 1.00 0.00 C ATOM 338 O LYS A 22 -12.889 -7.144 -26.591 1.00 0.00 O ATOM 339 CB LYS A 22 -11.619 -9.268 -25.400 1.00 0.00 C ATOM 340 CG LYS A 22 -10.610 -10.266 -24.797 1.00 0.00 C ATOM 341 CD LYS A 22 -11.222 -11.177 -23.720 1.00 0.00 C ATOM 342 CE LYS A 22 -10.183 -11.943 -22.903 1.00 0.00 C ATOM 343 NZ LYS A 22 -10.845 -12.515 -21.712 1.00 0.00 N ATOM 0 H LYS A 22 -11.622 -7.852 -22.540 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.782 -7.565 -24.405 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -12.591 -9.756 -25.469 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.308 -9.031 -26.418 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.200 -10.884 -25.596 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.777 -9.712 -24.364 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.828 -10.572 -23.046 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.893 -11.890 -24.198 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.738 -12.735 -23.505 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.373 -11.278 -22.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.223 -13.226 -21.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.039 -11.758 -21.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.739 -12.964 -21.994 1.00 0.00 H new ATOM 357 N LYS A 23 -12.572 -5.641 -24.929 1.00 0.00 N ATOM 358 CA LYS A 23 -13.047 -4.442 -25.605 1.00 0.00 C ATOM 359 C LYS A 23 -14.565 -4.303 -25.545 1.00 0.00 C ATOM 360 O LYS A 23 -15.260 -4.211 -26.557 1.00 0.00 O ATOM 361 CB LYS A 23 -12.496 -4.254 -27.051 1.00 0.00 C ATOM 362 CG LYS A 23 -12.698 -2.857 -27.672 1.00 0.00 C ATOM 363 CD LYS A 23 -12.750 -2.895 -29.213 1.00 0.00 C ATOM 364 CE LYS A 23 -14.047 -3.524 -29.753 1.00 0.00 C ATOM 365 NZ LYS A 23 -14.042 -3.558 -31.234 1.00 0.00 N ATOM 0 H LYS A 23 -12.302 -5.457 -23.963 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.622 -3.617 -25.033 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.429 -4.477 -27.044 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.971 -4.991 -27.699 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.623 -2.425 -27.291 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.886 -2.202 -27.356 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.656 -1.880 -29.600 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.896 -3.459 -29.587 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.155 -4.536 -29.363 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.906 -2.953 -29.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.926 -3.986 -31.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.962 -2.589 -31.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.234 -4.123 -31.566 1.00 0.00 H new ATOM 379 N CYS A 24 -15.136 -4.257 -24.321 1.00 0.00 N ATOM 380 CA CYS A 24 -16.546 -3.944 -24.147 1.00 0.00 C ATOM 381 C CYS A 24 -16.867 -2.483 -24.461 1.00 0.00 C ATOM 382 O CYS A 24 -15.988 -1.617 -24.459 1.00 0.00 O ATOM 383 CB CYS A 24 -17.073 -4.300 -22.727 1.00 0.00 C ATOM 384 SG CYS A 24 -16.388 -3.286 -21.370 1.00 0.00 S ATOM 0 H CYS A 24 -14.633 -4.434 -23.451 1.00 0.00 H new ATOM 0 HA CYS A 24 -17.064 -4.574 -24.870 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -18.158 -4.199 -22.723 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.850 -5.348 -22.525 1.00 0.00 H new