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 Set 1.1: A 7 SER OG : rot 180:sc= 0.832 USER MOD Set 1.2: A 11 LYS NZ :NH3+ 139:sc= 1.96 (180deg=1.03) USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= 1.24 (180deg=1.02) USER MOD Single : A 21 THR OG1 : rot 77:sc= 1.22 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= 1.21 (180deg=1.16) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 3.006 2.564 -2.205 1.00 0.00 N ATOM 22 CA LEU A 2 2.768 2.375 -3.632 1.00 0.00 C ATOM 23 C LEU A 2 1.663 3.220 -4.298 1.00 0.00 C ATOM 24 O LEU A 2 0.799 2.648 -4.969 1.00 0.00 O ATOM 25 CB LEU A 2 2.565 0.872 -3.966 1.00 0.00 C ATOM 26 CG LEU A 2 3.717 -0.058 -3.526 1.00 0.00 C ATOM 27 CD1 LEU A 2 3.323 -1.526 -3.753 1.00 0.00 C ATOM 28 CD2 LEU A 2 5.037 0.246 -4.253 1.00 0.00 C ATOM 0 HA LEU A 2 3.684 2.764 -4.076 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.644 0.532 -3.493 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.428 0.770 -5.043 1.00 0.00 H new ATOM 0 HG LEU A 2 3.885 0.124 -2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.141 -2.175 -3.440 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.432 -1.758 -3.169 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.116 -1.688 -4.811 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.811 -0.438 -3.904 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.898 0.120 -5.327 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.339 1.272 -4.044 1.00 0.00 H new ATOM 40 N PRO A 3 1.635 4.562 -4.232 1.00 0.00 N ATOM 41 CA PRO A 3 0.481 5.368 -4.653 1.00 0.00 C ATOM 42 C PRO A 3 0.306 5.377 -6.161 1.00 0.00 C ATOM 43 O PRO A 3 -0.708 5.850 -6.674 1.00 0.00 O ATOM 44 CB PRO A 3 0.804 6.771 -4.110 1.00 0.00 C ATOM 45 CG PRO A 3 2.333 6.811 -4.046 1.00 0.00 C ATOM 46 CD PRO A 3 2.676 5.388 -3.613 1.00 0.00 C ATOM 0 HA PRO A 3 -0.461 4.973 -4.274 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.413 7.550 -4.764 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.361 6.928 -3.127 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.774 7.060 -5.011 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.691 7.552 -3.331 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.670 5.097 -3.953 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.669 5.290 -2.527 1.00 0.00 H new ATOM 54 N ILE A 4 1.278 4.814 -6.899 1.00 0.00 N ATOM 55 CA ILE A 4 1.205 4.517 -8.315 1.00 0.00 C ATOM 56 C ILE A 4 0.056 3.564 -8.614 1.00 0.00 C ATOM 57 O ILE A 4 -0.690 3.769 -9.567 1.00 0.00 O ATOM 58 CB ILE A 4 2.523 3.930 -8.820 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.746 4.794 -8.409 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.472 3.741 -10.353 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.702 6.254 -8.882 1.00 0.00 C ATOM 0 H ILE A 4 2.174 4.546 -6.492 1.00 0.00 H new ATOM 0 HA ILE A 4 1.021 5.454 -8.840 1.00 0.00 H new ATOM 0 HB ILE A 4 2.651 2.956 -8.348 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.830 4.783 -7.322 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.649 4.328 -8.803 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.417 3.322 -10.700 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.659 3.062 -10.609 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.305 4.705 -10.833 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.599 6.773 -8.545 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.654 6.282 -9.971 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.822 6.745 -8.467 1.00 0.00 H new ATOM 73 N LEU A 5 -0.161 2.534 -7.766 1.00 0.00 N ATOM 74 CA LEU A 5 -1.250 1.579 -7.905 1.00 0.00 C ATOM 75 C LEU A 5 -2.622 2.230 -7.798 1.00 0.00 C ATOM 76 O LEU A 5 -3.492 2.026 -8.643 1.00 0.00 O ATOM 77 CB LEU A 5 -1.096 0.472 -6.833 1.00 0.00 C ATOM 78 CG LEU A 5 -2.136 -0.668 -6.889 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.112 -1.421 -8.229 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.899 -1.649 -5.731 1.00 0.00 C ATOM 0 H LEU A 5 0.433 2.352 -6.957 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.188 1.149 -8.905 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.102 0.036 -6.929 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.147 0.937 -5.848 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.121 -0.212 -6.794 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.862 -2.212 -8.215 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.331 -0.727 -9.040 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.126 -1.859 -8.383 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.636 -2.451 -5.777 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.898 -2.072 -5.812 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.995 -1.122 -4.782 1.00 0.00 H new ATOM 92 N ALA A 6 -2.816 3.113 -6.796 1.00 0.00 N ATOM 93 CA ALA A 6 -4.013 3.919 -6.641 1.00 0.00 C ATOM 94 C ALA A 6 -4.232 4.871 -7.812 1.00 0.00 C ATOM 95 O ALA A 6 -5.331 5.012 -8.350 1.00 0.00 O ATOM 96 CB ALA A 6 -3.918 4.712 -5.323 1.00 0.00 C ATOM 0 H ALA A 6 -2.123 3.278 -6.066 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.870 3.246 -6.619 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.814 5.320 -5.199 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.832 4.018 -4.487 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.041 5.359 -5.350 1.00 0.00 H new ATOM 102 N SER A 7 -3.150 5.522 -8.290 1.00 0.00 N ATOM 103 CA SER A 7 -3.198 6.368 -9.471 1.00 0.00 C ATOM 104 C SER A 7 -3.583 5.615 -10.738 1.00 0.00 C ATOM 105 O SER A 7 -4.436 6.085 -11.492 1.00 0.00 O ATOM 106 CB SER A 7 -1.860 7.124 -9.697 1.00 0.00 C ATOM 107 OG SER A 7 -1.979 8.184 -10.659 1.00 0.00 O ATOM 0 H SER A 7 -2.227 5.467 -7.859 1.00 0.00 H new ATOM 0 HA SER A 7 -3.987 7.093 -9.269 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.516 7.536 -8.749 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.100 6.418 -10.032 1.00 0.00 H new ATOM 0 HG SER A 7 -1.112 8.629 -10.764 1.00 0.00 H new ATOM 113 N LEU A 8 -3.012 4.418 -10.989 1.00 0.00 N ATOM 114 CA LEU A 8 -3.380 3.533 -12.086 1.00 0.00 C ATOM 115 C LEU A 8 -4.813 3.035 -11.993 1.00 0.00 C ATOM 116 O LEU A 8 -5.545 3.058 -12.981 1.00 0.00 O ATOM 117 CB LEU A 8 -2.435 2.308 -12.163 1.00 0.00 C ATOM 118 CG LEU A 8 -0.999 2.632 -12.628 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.089 1.414 -12.409 1.00 0.00 C ATOM 120 CD2 LEU A 8 -0.945 3.069 -14.099 1.00 0.00 C ATOM 0 H LEU A 8 -2.262 4.041 -10.410 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.285 4.136 -12.989 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.387 1.840 -11.180 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.867 1.575 -12.844 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.646 3.470 -12.028 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.922 1.651 -12.740 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.074 1.157 -11.350 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.469 0.568 -12.982 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.087 3.285 -14.377 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.331 2.269 -14.731 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.553 3.964 -14.235 1.00 0.00 H new ATOM 132 N ALA A 9 -5.272 2.635 -10.790 1.00 0.00 N ATOM 133 CA ALA A 9 -6.639 2.225 -10.528 1.00 0.00 C ATOM 134 C ALA A 9 -7.651 3.323 -10.835 1.00 0.00 C ATOM 135 O ALA A 9 -8.675 3.087 -11.469 1.00 0.00 O ATOM 136 CB ALA A 9 -6.771 1.781 -9.059 1.00 0.00 C ATOM 0 H ALA A 9 -4.677 2.592 -9.963 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.863 1.392 -11.194 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.798 1.473 -8.863 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.099 0.944 -8.870 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.510 2.611 -8.403 1.00 0.00 H new ATOM 142 N ALA A 10 -7.352 4.581 -10.469 1.00 0.00 N ATOM 143 CA ALA A 10 -8.151 5.726 -10.854 1.00 0.00 C ATOM 144 C ALA A 10 -8.251 5.949 -12.369 1.00 0.00 C ATOM 145 O ALA A 10 -9.307 6.292 -12.896 1.00 0.00 O ATOM 146 CB ALA A 10 -7.591 6.985 -10.163 1.00 0.00 C ATOM 0 H ALA A 10 -6.543 4.819 -9.895 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.170 5.520 -10.526 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.187 7.852 -10.448 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.633 6.855 -9.082 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.557 7.139 -10.470 1.00 0.00 H new ATOM 152 N LYS A 11 -7.154 5.759 -13.138 1.00 0.00 N ATOM 153 CA LYS A 11 -7.234 5.879 -14.590 1.00 0.00 C ATOM 154 C LYS A 11 -7.950 4.704 -15.255 1.00 0.00 C ATOM 155 O LYS A 11 -8.795 4.887 -16.137 1.00 0.00 O ATOM 156 CB LYS A 11 -5.848 6.028 -15.283 1.00 0.00 C ATOM 157 CG LYS A 11 -4.839 6.998 -14.638 1.00 0.00 C ATOM 158 CD LYS A 11 -5.353 8.420 -14.340 1.00 0.00 C ATOM 159 CE LYS A 11 -4.381 9.247 -13.481 1.00 0.00 C ATOM 160 NZ LYS A 11 -4.360 8.735 -12.095 1.00 0.00 N ATOM 0 H LYS A 11 -6.229 5.528 -12.777 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.811 6.793 -14.729 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.386 5.042 -15.330 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.017 6.350 -16.311 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.490 6.558 -13.704 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.973 7.078 -15.295 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.529 8.941 -15.281 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.313 8.353 -13.828 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.379 9.202 -13.908 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.682 10.294 -13.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.382 8.733 -11.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.946 9.346 -11.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.737 7.766 -12.077 1.00 0.00 H new ATOM 174 N PHE A 12 -7.611 3.462 -14.856 1.00 0.00 N ATOM 175 CA PHE A 12 -7.935 2.273 -15.626 1.00 0.00 C ATOM 176 C PHE A 12 -8.903 1.320 -14.953 1.00 0.00 C ATOM 177 O PHE A 12 -9.434 0.441 -15.621 1.00 0.00 O ATOM 178 CB PHE A 12 -6.644 1.466 -15.929 1.00 0.00 C ATOM 179 CG PHE A 12 -5.680 2.284 -16.745 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.416 2.622 -16.231 1.00 0.00 C ATOM 181 CD2 PHE A 12 -6.024 2.711 -18.039 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.520 3.388 -16.987 1.00 0.00 C ATOM 183 CE2 PHE A 12 -5.131 3.478 -18.798 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.879 3.818 -18.271 1.00 0.00 C ATOM 0 H PHE A 12 -7.106 3.269 -13.991 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.416 2.655 -16.526 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.171 1.164 -14.995 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.899 0.553 -16.467 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.133 2.288 -15.244 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.986 2.445 -18.452 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.553 3.647 -16.581 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.408 3.807 -19.789 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.190 4.411 -18.854 1.00 0.00 H new ATOM 194 N GLY A 13 -9.212 1.468 -13.649 1.00 0.00 N ATOM 195 CA GLY A 13 -10.083 0.564 -12.884 1.00 0.00 C ATOM 196 C GLY A 13 -11.421 0.200 -13.490 1.00 0.00 C ATOM 197 O GLY A 13 -11.657 -0.981 -13.732 1.00 0.00 O ATOM 0 H GLY A 13 -8.852 2.240 -13.088 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.533 -0.360 -12.704 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.268 1.019 -11.911 1.00 0.00 H new ATOM 201 N PRO A 14 -12.317 1.127 -13.827 1.00 0.00 N ATOM 202 CA PRO A 14 -13.592 0.787 -14.461 1.00 0.00 C ATOM 203 C PRO A 14 -13.423 0.366 -15.910 1.00 0.00 C ATOM 204 O PRO A 14 -14.391 -0.056 -16.533 1.00 0.00 O ATOM 205 CB PRO A 14 -14.427 2.074 -14.320 1.00 0.00 C ATOM 206 CG PRO A 14 -13.395 3.194 -14.154 1.00 0.00 C ATOM 207 CD PRO A 14 -12.292 2.512 -13.349 1.00 0.00 C ATOM 0 HA PRO A 14 -14.071 -0.073 -13.993 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -15.051 2.239 -15.198 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.094 2.020 -13.460 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -13.031 3.556 -15.116 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.810 4.053 -13.627 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.322 2.978 -13.524 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.485 2.569 -12.278 1.00 0.00 H new ATOM 215 N LYS A 15 -12.211 0.472 -16.482 1.00 0.00 N ATOM 216 CA LYS A 15 -11.947 0.092 -17.852 1.00 0.00 C ATOM 217 C LYS A 15 -11.316 -1.292 -17.902 1.00 0.00 C ATOM 218 O LYS A 15 -11.251 -1.911 -18.959 1.00 0.00 O ATOM 219 CB LYS A 15 -10.984 1.117 -18.508 1.00 0.00 C ATOM 220 CG LYS A 15 -11.480 2.572 -18.400 1.00 0.00 C ATOM 221 CD LYS A 15 -10.483 3.578 -19.003 1.00 0.00 C ATOM 222 CE LYS A 15 -10.918 5.048 -18.909 1.00 0.00 C ATOM 223 NZ LYS A 15 -11.054 5.457 -17.494 1.00 0.00 N ATOM 0 H LYS A 15 -11.391 0.828 -15.990 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.891 0.077 -18.397 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.004 1.038 -18.037 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.854 0.862 -19.560 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -12.439 2.665 -18.910 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.651 2.818 -17.352 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.523 3.464 -18.499 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.324 3.327 -20.052 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.186 5.683 -19.409 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.867 5.187 -19.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.977 6.492 -17.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.980 5.153 -17.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.300 5.014 -16.931 1.00 0.00 H new ATOM 237 N LEU A 16 -10.884 -1.842 -16.747 1.00 0.00 N ATOM 238 CA LEU A 16 -10.257 -3.147 -16.618 1.00 0.00 C ATOM 239 C LEU A 16 -11.191 -4.268 -17.031 1.00 0.00 C ATOM 240 O LEU A 16 -10.832 -5.159 -17.798 1.00 0.00 O ATOM 241 CB LEU A 16 -9.765 -3.318 -15.158 1.00 0.00 C ATOM 242 CG LEU A 16 -8.856 -4.535 -14.871 1.00 0.00 C ATOM 243 CD1 LEU A 16 -7.935 -4.224 -13.680 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.639 -5.824 -14.569 1.00 0.00 C ATOM 0 H LEU A 16 -10.972 -1.360 -15.853 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.405 -3.203 -17.296 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.225 -2.415 -14.873 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.639 -3.385 -14.510 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.280 -4.710 -15.780 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.296 -5.084 -13.480 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.316 -3.358 -13.915 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.540 -4.009 -12.799 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.940 -6.638 -14.377 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.267 -5.671 -13.692 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.265 -6.078 -15.424 1.00 0.00 H new ATOM 256 N PHE A 17 -12.460 -4.188 -16.589 1.00 0.00 N ATOM 257 CA PHE A 17 -13.527 -5.113 -16.935 1.00 0.00 C ATOM 258 C PHE A 17 -13.786 -5.147 -18.435 1.00 0.00 C ATOM 259 O PHE A 17 -13.935 -6.202 -19.053 1.00 0.00 O ATOM 260 CB PHE A 17 -14.837 -4.721 -16.202 1.00 0.00 C ATOM 261 CG PHE A 17 -14.562 -4.538 -14.735 1.00 0.00 C ATOM 262 CD1 PHE A 17 -14.540 -3.251 -14.169 1.00 0.00 C ATOM 263 CD2 PHE A 17 -14.266 -5.645 -13.922 1.00 0.00 C ATOM 264 CE1 PHE A 17 -14.217 -3.073 -12.818 1.00 0.00 C ATOM 265 CE2 PHE A 17 -13.946 -5.470 -12.570 1.00 0.00 C ATOM 266 CZ PHE A 17 -13.920 -4.183 -12.019 1.00 0.00 C ATOM 0 H PHE A 17 -12.769 -3.447 -15.960 1.00 0.00 H new ATOM 0 HA PHE A 17 -13.206 -6.106 -16.620 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -15.240 -3.800 -16.624 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -15.591 -5.494 -16.347 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -14.774 -2.393 -14.781 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -14.285 -6.639 -14.343 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -14.197 -2.080 -12.393 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -13.719 -6.327 -11.953 1.00 0.00 H new ATOM 0 HZ PHE A 17 -13.671 -4.047 -10.977 1.00 0.00 H new ATOM 276 N CYS A 18 -13.781 -3.961 -19.078 1.00 0.00 N ATOM 277 CA CYS A 18 -13.815 -3.843 -20.522 1.00 0.00 C ATOM 278 C CYS A 18 -12.596 -4.435 -21.204 1.00 0.00 C ATOM 279 O CYS A 18 -12.743 -5.187 -22.159 1.00 0.00 O ATOM 280 CB CYS A 18 -13.971 -2.372 -20.978 1.00 0.00 C ATOM 281 SG CYS A 18 -15.637 -1.738 -20.633 1.00 0.00 S ATOM 0 H CYS A 18 -13.753 -3.064 -18.594 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.689 -4.419 -20.826 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -13.233 -1.752 -20.469 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.767 -2.298 -22.046 1.00 0.00 H new ATOM 286 N LEU A 19 -11.364 -4.169 -20.724 1.00 0.00 N ATOM 287 CA LEU A 19 -10.136 -4.706 -21.301 1.00 0.00 C ATOM 288 C LEU A 19 -10.067 -6.228 -21.288 1.00 0.00 C ATOM 289 O LEU A 19 -9.734 -6.842 -22.300 1.00 0.00 O ATOM 290 CB LEU A 19 -8.885 -4.124 -20.597 1.00 0.00 C ATOM 291 CG LEU A 19 -8.633 -2.627 -20.885 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.580 -2.066 -19.918 1.00 0.00 C ATOM 293 CD2 LEU A 19 -8.198 -2.383 -22.339 1.00 0.00 C ATOM 0 H LEU A 19 -11.203 -3.568 -19.916 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.150 -4.395 -22.346 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.991 -4.262 -19.521 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.009 -4.694 -20.907 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.578 -2.105 -20.733 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.414 -1.011 -20.134 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.933 -2.176 -18.892 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.645 -2.613 -20.041 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.032 -1.317 -22.495 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.275 -2.927 -22.539 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.978 -2.732 -23.016 1.00 0.00 H new ATOM 305 N VAL A 20 -10.468 -6.872 -20.170 1.00 0.00 N ATOM 306 CA VAL A 20 -10.630 -8.322 -20.070 1.00 0.00 C ATOM 307 C VAL A 20 -11.661 -8.834 -21.071 1.00 0.00 C ATOM 308 O VAL A 20 -11.463 -9.828 -21.766 1.00 0.00 O ATOM 309 CB VAL A 20 -11.006 -8.732 -18.645 1.00 0.00 C ATOM 310 CG1 VAL A 20 -11.307 -10.242 -18.548 1.00 0.00 C ATOM 311 CG2 VAL A 20 -9.833 -8.387 -17.705 1.00 0.00 C ATOM 0 H VAL A 20 -10.689 -6.382 -19.303 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.672 -8.780 -20.315 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.907 -8.191 -18.357 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.570 -10.495 -17.521 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.139 -10.490 -19.207 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.425 -10.809 -18.847 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.088 -8.674 -16.685 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.941 -8.928 -18.022 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.640 -7.315 -17.743 1.00 0.00 H new ATOM 321 N THR A 21 -12.774 -8.097 -21.242 1.00 0.00 N ATOM 322 CA THR A 21 -13.838 -8.421 -22.193 1.00 0.00 C ATOM 323 C THR A 21 -13.537 -7.861 -23.590 1.00 0.00 C ATOM 324 O THR A 21 -14.418 -7.430 -24.330 1.00 0.00 O ATOM 325 CB THR A 21 -15.215 -7.937 -21.727 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.389 -8.172 -20.336 1.00 0.00 O ATOM 327 CG2 THR A 21 -16.346 -8.728 -22.406 1.00 0.00 C ATOM 0 H THR A 21 -12.956 -7.246 -20.711 1.00 0.00 H new ATOM 0 HA THR A 21 -13.868 -9.509 -22.246 1.00 0.00 H new ATOM 0 HB THR A 21 -15.259 -6.877 -21.975 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.891 -7.500 -19.826 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.310 -8.360 -22.054 1.00 0.00 H new ATOM 0 HG22 THR A 21 -16.282 -8.600 -23.487 1.00 0.00 H new ATOM 0 HG23 THR A 21 -16.249 -9.785 -22.160 1.00 0.00 H new ATOM 335 N LYS A 22 -12.246 -7.817 -23.995 1.00 0.00 N ATOM 336 CA LYS A 22 -11.781 -7.564 -25.358 1.00 0.00 C ATOM 337 C LYS A 22 -11.923 -6.103 -25.821 1.00 0.00 C ATOM 338 O LYS A 22 -11.808 -5.789 -27.012 1.00 0.00 O ATOM 339 CB LYS A 22 -12.410 -8.584 -26.360 1.00 0.00 C ATOM 340 CG LYS A 22 -11.575 -8.883 -27.621 1.00 0.00 C ATOM 341 CD LYS A 22 -12.313 -9.748 -28.667 1.00 0.00 C ATOM 342 CE LYS A 22 -12.611 -11.185 -28.214 1.00 0.00 C ATOM 343 NZ LYS A 22 -13.261 -11.950 -29.307 1.00 0.00 N ATOM 0 H LYS A 22 -11.475 -7.965 -23.344 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.703 -7.727 -25.345 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -12.587 -9.522 -25.833 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -13.383 -8.206 -26.672 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -11.283 -7.940 -28.084 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.657 -9.391 -27.326 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.253 -9.260 -28.924 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.714 -9.785 -29.577 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.685 -11.678 -27.917 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.259 -11.169 -27.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.456 -12.919 -28.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -14.154 -11.487 -29.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.629 -11.980 -30.133 1.00 0.00 H new ATOM 357 N LYS A 23 -12.135 -5.193 -24.846 1.00 0.00 N ATOM 358 CA LYS A 23 -12.406 -3.755 -24.891 1.00 0.00 C ATOM 359 C LYS A 23 -13.893 -3.460 -24.713 1.00 0.00 C ATOM 360 O LYS A 23 -14.297 -2.303 -24.770 1.00 0.00 O ATOM 361 CB LYS A 23 -11.891 -2.964 -26.128 1.00 0.00 C ATOM 362 CG LYS A 23 -10.369 -3.029 -26.349 1.00 0.00 C ATOM 363 CD LYS A 23 -9.909 -2.356 -27.659 1.00 0.00 C ATOM 364 CE LYS A 23 -10.644 -2.802 -28.935 1.00 0.00 C ATOM 365 NZ LYS A 23 -10.664 -4.278 -29.045 1.00 0.00 N ATOM 0 H LYS A 23 -12.115 -5.505 -23.875 1.00 0.00 H new ATOM 0 HA LYS A 23 -11.813 -3.392 -24.052 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.390 -3.346 -27.019 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.184 -1.920 -26.021 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.867 -2.551 -25.508 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.055 -4.073 -26.356 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.027 -1.278 -27.552 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.844 -2.548 -27.790 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.665 -2.420 -28.923 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.154 -2.375 -29.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.042 -4.552 -29.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.697 -4.647 -28.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.267 -4.674 -28.296 1.00 0.00 H new ATOM 379 N CYS A 24 -14.734 -4.491 -24.468 1.00 0.00 N ATOM 380 CA CYS A 24 -16.194 -4.436 -24.416 1.00 0.00 C ATOM 381 C CYS A 24 -16.865 -3.582 -25.481 1.00 0.00 C ATOM 382 O CYS A 24 -16.964 -4.004 -26.635 1.00 0.00 O ATOM 383 CB CYS A 24 -16.786 -4.168 -23.000 1.00 0.00 C ATOM 384 SG CYS A 24 -16.489 -2.506 -22.312 1.00 0.00 S ATOM 0 H CYS A 24 -14.381 -5.432 -24.293 1.00 0.00 H new ATOM 0 HA CYS A 24 -16.456 -5.463 -24.671 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -17.862 -4.336 -23.040 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.374 -4.904 -22.310 1.00 0.00 H new