USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 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 Set 1.1: A 7 SER OG : rot 176:sc= 1.11 USER MOD Set 1.2: A 11 LYS NZ :NH3+ 147:sc= 1.16 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 167:sc= 1.3 (180deg=1.23) USER MOD Single : A 21 THR OG1 : rot 75:sc= 1.12 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 1.752 1.685 -2.401 1.00 0.00 N ATOM 22 CA LEU A 2 2.218 2.927 -2.996 1.00 0.00 C ATOM 23 C LEU A 2 1.123 3.683 -3.772 1.00 0.00 C ATOM 24 O LEU A 2 0.317 3.049 -4.460 1.00 0.00 O ATOM 25 CB LEU A 2 3.436 2.698 -3.934 1.00 0.00 C ATOM 26 CG LEU A 2 4.805 2.584 -3.223 1.00 0.00 C ATOM 27 CD1 LEU A 2 4.949 1.334 -2.345 1.00 0.00 C ATOM 28 CD2 LEU A 2 5.936 2.609 -4.262 1.00 0.00 C ATOM 0 HA LEU A 2 2.518 3.546 -2.150 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.266 1.787 -4.507 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.483 3.520 -4.648 1.00 0.00 H new ATOM 0 HG LEU A 2 4.870 3.443 -2.555 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.935 1.327 -1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.183 1.344 -1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.831 0.442 -2.960 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.898 2.528 -3.755 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.817 1.772 -4.950 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.897 3.545 -4.820 1.00 0.00 H new ATOM 40 N PRO A 3 1.059 5.026 -3.765 1.00 0.00 N ATOM 41 CA PRO A 3 -0.057 5.790 -4.337 1.00 0.00 C ATOM 42 C PRO A 3 -0.082 5.730 -5.853 1.00 0.00 C ATOM 43 O PRO A 3 -1.036 6.189 -6.482 1.00 0.00 O ATOM 44 CB PRO A 3 0.171 7.221 -3.820 1.00 0.00 C ATOM 45 CG PRO A 3 1.674 7.295 -3.542 1.00 0.00 C ATOM 46 CD PRO A 3 1.979 5.893 -3.021 1.00 0.00 C ATOM 0 HA PRO A 3 -1.026 5.388 -4.040 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.133 7.963 -4.559 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.409 7.414 -2.918 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.243 7.527 -4.442 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.914 8.063 -2.807 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.018 5.618 -3.201 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.812 5.822 -1.946 1.00 0.00 H new ATOM 54 N ILE A 4 0.945 5.121 -6.469 1.00 0.00 N ATOM 55 CA ILE A 4 0.997 4.756 -7.871 1.00 0.00 C ATOM 56 C ILE A 4 -0.150 3.822 -8.230 1.00 0.00 C ATOM 57 O ILE A 4 -0.808 4.003 -9.251 1.00 0.00 O ATOM 58 CB ILE A 4 2.333 4.095 -8.210 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.545 4.943 -7.738 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.419 3.803 -9.726 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.605 6.368 -8.306 1.00 0.00 C ATOM 0 H ILE A 4 1.795 4.863 -5.968 1.00 0.00 H new ATOM 0 HA ILE A 4 0.900 5.670 -8.457 1.00 0.00 H new ATOM 0 HB ILE A 4 2.378 3.151 -7.667 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.525 5.003 -6.650 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.462 4.421 -8.011 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.376 3.332 -9.952 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.608 3.134 -10.014 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.334 4.737 -10.282 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.486 6.878 -7.917 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.662 6.324 -9.394 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.710 6.915 -8.011 1.00 0.00 H new ATOM 73 N LEU A 5 -0.464 2.838 -7.360 1.00 0.00 N ATOM 74 CA LEU A 5 -1.554 1.893 -7.537 1.00 0.00 C ATOM 75 C LEU A 5 -2.915 2.577 -7.548 1.00 0.00 C ATOM 76 O LEU A 5 -3.742 2.320 -8.418 1.00 0.00 O ATOM 77 CB LEU A 5 -1.527 0.791 -6.441 1.00 0.00 C ATOM 78 CG LEU A 5 -0.430 -0.298 -6.587 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.576 -1.100 -7.890 1.00 0.00 C ATOM 80 CD2 LEU A 5 1.011 0.220 -6.435 1.00 0.00 C ATOM 0 H LEU A 5 0.057 2.687 -6.496 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.404 1.429 -8.512 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.402 1.275 -5.472 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.499 0.298 -6.428 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.604 -0.964 -5.742 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.214 -1.849 -7.947 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.547 -1.595 -7.906 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.498 -0.426 -8.743 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.710 -0.608 -6.552 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.210 0.972 -7.198 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.136 0.663 -5.447 1.00 0.00 H new ATOM 92 N ALA A 6 -3.153 3.531 -6.624 1.00 0.00 N ATOM 93 CA ALA A 6 -4.344 4.364 -6.608 1.00 0.00 C ATOM 94 C ALA A 6 -4.469 5.239 -7.855 1.00 0.00 C ATOM 95 O ALA A 6 -5.528 5.359 -8.470 1.00 0.00 O ATOM 96 CB ALA A 6 -4.329 5.244 -5.343 1.00 0.00 C ATOM 0 H ALA A 6 -2.506 3.737 -5.863 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.210 3.703 -6.601 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.220 5.871 -5.326 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.315 4.608 -4.458 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.441 5.876 -5.350 1.00 0.00 H new ATOM 102 N SER A 7 -3.344 5.834 -8.299 1.00 0.00 N ATOM 103 CA SER A 7 -3.268 6.603 -9.533 1.00 0.00 C ATOM 104 C SER A 7 -3.580 5.781 -10.778 1.00 0.00 C ATOM 105 O SER A 7 -4.313 6.219 -11.662 1.00 0.00 O ATOM 106 CB SER A 7 -1.867 7.257 -9.690 1.00 0.00 C ATOM 107 OG SER A 7 -1.879 8.338 -10.629 1.00 0.00 O ATOM 0 H SER A 7 -2.458 5.787 -7.796 1.00 0.00 H new ATOM 0 HA SER A 7 -4.035 7.373 -9.449 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.528 7.623 -8.721 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.150 6.503 -10.015 1.00 0.00 H new ATOM 0 HG SER A 7 -0.996 8.763 -10.650 1.00 0.00 H new ATOM 113 N LEU A 8 -3.049 4.543 -10.868 1.00 0.00 N ATOM 114 CA LEU A 8 -3.392 3.571 -11.893 1.00 0.00 C ATOM 115 C LEU A 8 -4.849 3.138 -11.840 1.00 0.00 C ATOM 116 O LEU A 8 -5.509 3.073 -12.872 1.00 0.00 O ATOM 117 CB LEU A 8 -2.491 2.315 -11.803 1.00 0.00 C ATOM 118 CG LEU A 8 -1.013 2.553 -12.184 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.165 1.334 -11.792 1.00 0.00 C ATOM 120 CD2 LEU A 8 -0.837 2.857 -13.679 1.00 0.00 C ATOM 0 H LEU A 8 -2.354 4.197 -10.207 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.225 4.079 -12.843 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.532 1.927 -10.785 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.900 1.543 -12.455 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.674 3.430 -11.632 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.875 1.512 -12.065 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.236 1.172 -10.716 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.532 0.452 -12.316 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.219 3.017 -13.896 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.205 2.016 -14.267 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.400 3.754 -13.937 1.00 0.00 H new ATOM 132 N ALA A 9 -5.406 2.874 -10.642 1.00 0.00 N ATOM 133 CA ALA A 9 -6.798 2.510 -10.454 1.00 0.00 C ATOM 134 C ALA A 9 -7.779 3.579 -10.926 1.00 0.00 C ATOM 135 O ALA A 9 -8.748 3.284 -11.621 1.00 0.00 O ATOM 136 CB ALA A 9 -7.047 2.189 -8.968 1.00 0.00 C ATOM 0 H ALA A 9 -4.879 2.912 -9.770 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.981 1.633 -11.075 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.092 1.915 -8.825 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.410 1.359 -8.663 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.815 3.065 -8.363 1.00 0.00 H new ATOM 142 N ALA A 10 -7.520 4.865 -10.625 1.00 0.00 N ATOM 143 CA ALA A 10 -8.313 5.970 -11.133 1.00 0.00 C ATOM 144 C ALA A 10 -8.292 6.096 -12.659 1.00 0.00 C ATOM 145 O ALA A 10 -9.312 6.290 -13.320 1.00 0.00 O ATOM 146 CB ALA A 10 -7.798 7.275 -10.494 1.00 0.00 C ATOM 0 H ALA A 10 -6.751 5.154 -10.021 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.351 5.775 -10.863 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.383 8.117 -10.864 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.897 7.213 -9.410 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.749 7.419 -10.755 1.00 0.00 H new ATOM 152 N LYS A 11 -7.104 5.954 -13.278 1.00 0.00 N ATOM 153 CA LYS A 11 -6.962 5.967 -14.722 1.00 0.00 C ATOM 154 C LYS A 11 -7.580 4.755 -15.414 1.00 0.00 C ATOM 155 O LYS A 11 -8.302 4.889 -16.408 1.00 0.00 O ATOM 156 CB LYS A 11 -5.456 6.043 -15.083 1.00 0.00 C ATOM 157 CG LYS A 11 -4.818 7.389 -14.700 1.00 0.00 C ATOM 158 CD LYS A 11 -3.290 7.300 -14.537 1.00 0.00 C ATOM 159 CE LYS A 11 -2.688 8.609 -14.011 1.00 0.00 C ATOM 160 NZ LYS A 11 -1.379 8.367 -13.366 1.00 0.00 N ATOM 0 H LYS A 11 -6.224 5.828 -12.779 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.505 6.841 -15.080 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.925 5.237 -14.577 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.335 5.881 -16.154 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.055 8.129 -15.465 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.258 7.742 -13.768 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.046 6.488 -13.852 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.837 7.054 -15.497 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.568 9.315 -14.833 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.371 9.066 -13.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.760 9.189 -13.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.516 8.222 -12.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.939 7.520 -13.780 1.00 0.00 H new ATOM 174 N PHE A 12 -7.314 3.540 -14.901 1.00 0.00 N ATOM 175 CA PHE A 12 -7.534 2.310 -15.635 1.00 0.00 C ATOM 176 C PHE A 12 -8.546 1.361 -15.023 1.00 0.00 C ATOM 177 O PHE A 12 -8.936 0.414 -15.691 1.00 0.00 O ATOM 178 CB PHE A 12 -6.201 1.529 -15.790 1.00 0.00 C ATOM 179 CG PHE A 12 -5.200 2.340 -16.569 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.001 2.765 -15.971 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.445 2.675 -17.912 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.070 3.520 -16.696 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.518 3.432 -18.639 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.330 3.856 -18.030 1.00 0.00 C ATOM 0 H PHE A 12 -6.940 3.398 -13.963 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.939 2.641 -16.592 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.797 1.290 -14.806 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.385 0.582 -16.298 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.796 2.507 -14.943 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.357 2.345 -18.388 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.153 3.843 -16.226 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.719 3.689 -19.669 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.615 4.442 -18.589 1.00 0.00 H new ATOM 194 N GLY A 13 -9.048 1.570 -13.789 1.00 0.00 N ATOM 195 CA GLY A 13 -9.921 0.619 -13.081 1.00 0.00 C ATOM 196 C GLY A 13 -11.136 0.073 -13.811 1.00 0.00 C ATOM 197 O GLY A 13 -11.211 -1.136 -14.026 1.00 0.00 O ATOM 0 H GLY A 13 -8.855 2.415 -13.252 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.309 -0.229 -12.775 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.271 1.105 -12.170 1.00 0.00 H new ATOM 201 N PRO A 14 -12.092 0.876 -14.273 1.00 0.00 N ATOM 202 CA PRO A 14 -13.259 0.343 -14.978 1.00 0.00 C ATOM 203 C PRO A 14 -12.900 0.049 -16.420 1.00 0.00 C ATOM 204 O PRO A 14 -13.614 -0.684 -17.098 1.00 0.00 O ATOM 205 CB PRO A 14 -14.312 1.457 -14.846 1.00 0.00 C ATOM 206 CG PRO A 14 -13.502 2.737 -14.612 1.00 0.00 C ATOM 207 CD PRO A 14 -12.313 2.241 -13.789 1.00 0.00 C ATOM 0 HA PRO A 14 -13.628 -0.599 -14.573 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.921 1.534 -15.746 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -14.992 1.262 -14.017 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -13.183 3.191 -15.550 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.080 3.489 -14.075 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.433 2.866 -13.942 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.533 2.255 -12.721 1.00 0.00 H new ATOM 215 N LYS A 15 -11.784 0.615 -16.915 1.00 0.00 N ATOM 216 CA LYS A 15 -11.251 0.343 -18.237 1.00 0.00 C ATOM 217 C LYS A 15 -10.743 -1.094 -18.321 1.00 0.00 C ATOM 218 O LYS A 15 -10.987 -1.805 -19.290 1.00 0.00 O ATOM 219 CB LYS A 15 -10.111 1.335 -18.618 1.00 0.00 C ATOM 220 CG LYS A 15 -10.247 2.774 -18.070 1.00 0.00 C ATOM 221 CD LYS A 15 -11.441 3.590 -18.595 1.00 0.00 C ATOM 222 CE LYS A 15 -11.723 4.867 -17.781 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.532 5.745 -17.705 1.00 0.00 N ATOM 0 H LYS A 15 -11.226 1.286 -16.387 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.064 0.480 -18.950 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.166 0.922 -18.266 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.051 1.387 -19.705 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.319 2.722 -16.984 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.331 3.318 -18.303 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.254 3.865 -19.633 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.331 2.961 -18.588 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.549 5.413 -18.236 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.038 4.594 -16.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.813 6.680 -17.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.831 5.324 -17.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.115 5.847 -18.652 1.00 0.00 H new ATOM 237 N LEU A 16 -10.056 -1.554 -17.254 1.00 0.00 N ATOM 238 CA LEU A 16 -9.500 -2.881 -17.068 1.00 0.00 C ATOM 239 C LEU A 16 -10.554 -3.967 -17.106 1.00 0.00 C ATOM 240 O LEU A 16 -10.368 -4.994 -17.753 1.00 0.00 O ATOM 241 CB LEU A 16 -8.693 -2.914 -15.744 1.00 0.00 C ATOM 242 CG LEU A 16 -7.822 -4.168 -15.501 1.00 0.00 C ATOM 243 CD1 LEU A 16 -6.588 -3.793 -14.665 1.00 0.00 C ATOM 244 CD2 LEU A 16 -8.578 -5.303 -14.791 1.00 0.00 C ATOM 0 H LEU A 16 -9.870 -0.953 -16.451 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.833 -3.091 -17.904 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.045 -2.038 -15.717 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.394 -2.819 -14.914 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.530 -4.535 -16.485 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.979 -4.681 -14.497 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.001 -3.045 -15.198 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.908 -3.386 -13.706 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.910 -6.153 -14.651 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.930 -4.954 -13.820 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.431 -5.608 -15.398 1.00 0.00 H new ATOM 256 N PHE A 17 -11.727 -3.738 -16.479 1.00 0.00 N ATOM 257 CA PHE A 17 -12.864 -4.644 -16.540 1.00 0.00 C ATOM 258 C PHE A 17 -13.326 -4.878 -17.983 1.00 0.00 C ATOM 259 O PHE A 17 -13.532 -6.007 -18.431 1.00 0.00 O ATOM 260 CB PHE A 17 -14.014 -4.056 -15.677 1.00 0.00 C ATOM 261 CG PHE A 17 -15.157 -5.024 -15.534 1.00 0.00 C ATOM 262 CD1 PHE A 17 -15.099 -6.055 -14.583 1.00 0.00 C ATOM 263 CD2 PHE A 17 -16.284 -4.924 -16.366 1.00 0.00 C ATOM 264 CE1 PHE A 17 -16.151 -6.974 -14.464 1.00 0.00 C ATOM 265 CE2 PHE A 17 -17.335 -5.844 -16.255 1.00 0.00 C ATOM 266 CZ PHE A 17 -17.268 -6.868 -15.302 1.00 0.00 C ATOM 0 H PHE A 17 -11.900 -2.907 -15.914 1.00 0.00 H new ATOM 0 HA PHE A 17 -12.566 -5.616 -16.146 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.632 -3.797 -14.690 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.374 -3.133 -16.132 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -14.237 -6.141 -13.938 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -16.341 -4.131 -17.097 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -16.100 -7.762 -13.727 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -18.195 -5.764 -16.903 1.00 0.00 H new ATOM 0 HZ PHE A 17 -18.078 -7.576 -15.213 1.00 0.00 H new ATOM 276 N CYS A 18 -13.427 -3.798 -18.780 1.00 0.00 N ATOM 277 CA CYS A 18 -13.663 -3.902 -20.207 1.00 0.00 C ATOM 278 C CYS A 18 -12.535 -4.535 -21.000 1.00 0.00 C ATOM 279 O CYS A 18 -12.804 -5.300 -21.919 1.00 0.00 O ATOM 280 CB CYS A 18 -14.062 -2.549 -20.841 1.00 0.00 C ATOM 281 SG CYS A 18 -15.810 -2.169 -20.518 1.00 0.00 S ATOM 0 H CYS A 18 -13.346 -2.839 -18.442 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.506 -4.590 -20.274 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -13.433 -1.755 -20.438 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.886 -2.581 -21.916 1.00 0.00 H new ATOM 286 N LEU A 19 -11.252 -4.269 -20.685 1.00 0.00 N ATOM 287 CA LEU A 19 -10.116 -4.932 -21.318 1.00 0.00 C ATOM 288 C LEU A 19 -10.096 -6.441 -21.105 1.00 0.00 C ATOM 289 O LEU A 19 -9.903 -7.197 -22.056 1.00 0.00 O ATOM 290 CB LEU A 19 -8.765 -4.329 -20.858 1.00 0.00 C ATOM 291 CG LEU A 19 -8.514 -2.882 -21.335 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.281 -2.294 -20.633 1.00 0.00 C ATOM 293 CD2 LEU A 19 -8.341 -2.793 -22.860 1.00 0.00 C ATOM 0 H LEU A 19 -10.983 -3.583 -19.980 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.247 -4.752 -22.385 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.724 -4.351 -19.769 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.956 -4.963 -21.221 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.397 -2.300 -21.070 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.117 -1.274 -20.980 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.444 -2.289 -19.555 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.406 -2.901 -20.865 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.167 -1.756 -23.147 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.490 -3.402 -23.166 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.243 -3.158 -23.350 1.00 0.00 H new ATOM 305 N VAL A 20 -10.374 -6.913 -19.869 1.00 0.00 N ATOM 306 CA VAL A 20 -10.575 -8.323 -19.540 1.00 0.00 C ATOM 307 C VAL A 20 -11.753 -8.903 -20.312 1.00 0.00 C ATOM 308 O VAL A 20 -11.684 -9.992 -20.879 1.00 0.00 O ATOM 309 CB VAL A 20 -10.754 -8.518 -18.034 1.00 0.00 C ATOM 310 CG1 VAL A 20 -11.141 -9.970 -17.685 1.00 0.00 C ATOM 311 CG2 VAL A 20 -9.428 -8.163 -17.332 1.00 0.00 C ATOM 0 H VAL A 20 -10.465 -6.300 -19.059 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.679 -8.866 -19.841 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.562 -7.869 -17.696 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.258 -10.066 -16.606 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.080 -10.224 -18.176 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.358 -10.647 -18.026 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.539 -8.297 -16.256 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.636 -8.815 -17.699 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.171 -7.125 -17.544 1.00 0.00 H new ATOM 321 N THR A 21 -12.849 -8.132 -20.442 1.00 0.00 N ATOM 322 CA THR A 21 -14.027 -8.497 -21.233 1.00 0.00 C ATOM 323 C THR A 21 -13.821 -8.184 -22.719 1.00 0.00 C ATOM 324 O THR A 21 -14.681 -7.636 -23.406 1.00 0.00 O ATOM 325 CB THR A 21 -15.311 -7.832 -20.730 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.386 -7.899 -19.311 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.556 -8.584 -21.229 1.00 0.00 C ATOM 0 H THR A 21 -12.937 -7.222 -19.990 1.00 0.00 H new ATOM 0 HA THR A 21 -14.148 -9.573 -21.110 1.00 0.00 H new ATOM 0 HB THR A 21 -15.286 -6.805 -21.094 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.768 -7.247 -18.920 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.453 -8.090 -20.857 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.568 -8.585 -22.319 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.530 -9.611 -20.866 1.00 0.00 H new ATOM 335 N LYS A 22 -12.628 -8.532 -23.252 1.00 0.00 N ATOM 336 CA LYS A 22 -12.239 -8.492 -24.655 1.00 0.00 C ATOM 337 C LYS A 22 -12.310 -7.107 -25.306 1.00 0.00 C ATOM 338 O LYS A 22 -12.667 -6.952 -26.473 1.00 0.00 O ATOM 339 CB LYS A 22 -13.021 -9.581 -25.450 1.00 0.00 C ATOM 340 CG LYS A 22 -12.413 -10.006 -26.802 1.00 0.00 C ATOM 341 CD LYS A 22 -13.300 -11.046 -27.515 1.00 0.00 C ATOM 342 CE LYS A 22 -12.977 -11.269 -28.998 1.00 0.00 C ATOM 343 NZ LYS A 22 -11.606 -11.801 -29.160 1.00 0.00 N ATOM 0 H LYS A 22 -11.868 -8.870 -22.661 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.175 -8.724 -24.692 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -13.110 -10.467 -24.821 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -14.032 -9.215 -25.629 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -12.292 -9.130 -27.440 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.419 -10.423 -26.641 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.209 -11.998 -26.992 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -14.341 -10.733 -27.429 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -13.696 -11.964 -29.431 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.075 -10.329 -29.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.407 -11.945 -30.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.922 -11.124 -28.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.524 -12.708 -28.658 1.00 0.00 H new ATOM 357 N LYS A 23 -11.916 -6.059 -24.554 1.00 0.00 N ATOM 358 CA LYS A 23 -12.002 -4.661 -24.953 1.00 0.00 C ATOM 359 C LYS A 23 -13.435 -4.193 -25.234 1.00 0.00 C ATOM 360 O LYS A 23 -13.764 -3.698 -26.314 1.00 0.00 O ATOM 361 CB LYS A 23 -11.030 -4.310 -26.116 1.00 0.00 C ATOM 362 CG LYS A 23 -10.782 -2.800 -26.315 1.00 0.00 C ATOM 363 CD LYS A 23 -10.658 -2.384 -27.795 1.00 0.00 C ATOM 364 CE LYS A 23 -12.002 -2.451 -28.542 1.00 0.00 C ATOM 365 NZ LYS A 23 -11.866 -1.970 -29.936 1.00 0.00 N ATOM 0 H LYS A 23 -11.517 -6.179 -23.623 1.00 0.00 H new ATOM 0 HA LYS A 23 -11.670 -4.093 -24.084 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.074 -4.800 -25.933 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.429 -4.724 -27.042 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.599 -2.243 -25.857 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.870 -2.518 -25.789 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.265 -1.369 -27.852 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.937 -3.033 -28.292 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.369 -3.477 -28.543 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.743 -1.848 -28.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.788 -2.027 -30.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.538 -0.983 -29.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.176 -2.562 -30.442 1.00 0.00 H new ATOM 379 N CYS A 24 -14.345 -4.342 -24.248 1.00 0.00 N ATOM 380 CA CYS A 24 -15.726 -3.906 -24.393 1.00 0.00 C ATOM 381 C CYS A 24 -15.898 -2.389 -24.485 1.00 0.00 C ATOM 382 O CYS A 24 -14.978 -1.603 -24.238 1.00 0.00 O ATOM 383 CB CYS A 24 -16.669 -4.483 -23.293 1.00 0.00 C ATOM 384 SG CYS A 24 -16.561 -3.686 -21.651 1.00 0.00 S ATOM 0 H CYS A 24 -14.134 -4.764 -23.344 1.00 0.00 H new ATOM 0 HA CYS A 24 -16.025 -4.322 -25.355 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -17.697 -4.406 -23.646 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.451 -5.545 -23.175 1.00 0.00 H new