USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 182 hydrogens (2 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 1 LYS N :NH3+ -154:sc= -0.386 (180deg=-1.7!) USER MOD Single : A 1 LYS NZ :NH3+ -149:sc= -1.08 (180deg=-3.04!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -109:sc= 0.0267 (180deg=-0.465) USER MOD Single : A 12 HIS : no HD1:sc= -0.0317 X(o=-0.032,f=-0.01) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 11.472 0.505 4.307 1.00 0.00 N ATOM 2 CA LYS A 1 11.555 1.304 3.050 1.00 0.00 C ATOM 3 C LYS A 1 12.064 0.430 1.900 1.00 0.00 C ATOM 4 O LYS A 1 13.239 0.420 1.590 1.00 0.00 O ATOM 5 CB LYS A 1 12.551 2.424 3.356 1.00 0.00 C ATOM 6 CG LYS A 1 12.216 3.054 4.709 1.00 0.00 C ATOM 7 CD LYS A 1 13.146 4.241 4.966 1.00 0.00 C ATOM 8 CE LYS A 1 12.484 5.528 4.468 1.00 0.00 C ATOM 9 NZ LYS A 1 12.700 5.526 2.995 1.00 0.00 N ATOM 0 H1 LYS A 1 10.754 0.920 4.935 1.00 0.00 H new ATOM 0 H2 LYS A 1 11.208 -0.475 4.079 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.396 0.512 4.785 1.00 0.00 H new ATOM 0 HA LYS A 1 10.585 1.695 2.745 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.566 2.028 3.370 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.515 3.181 2.572 1.00 0.00 H new ATOM 0 HG2 LYS A 1 11.177 3.384 4.721 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.325 2.315 5.503 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.365 4.321 6.031 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.097 4.088 4.456 1.00 0.00 H new ATOM 0 HE2 LYS A 1 11.422 5.545 4.711 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.932 6.407 4.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.777 6.506 2.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 13.577 5.013 2.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.897 5.058 2.527 1.00 0.00 H new ATOM 25 N TRP A 2 11.191 -0.306 1.267 1.00 0.00 N ATOM 26 CA TRP A 2 11.631 -1.178 0.139 1.00 0.00 C ATOM 27 C TRP A 2 11.040 -0.682 -1.184 1.00 0.00 C ATOM 28 O TRP A 2 11.617 0.148 -1.858 1.00 0.00 O ATOM 29 CB TRP A 2 11.099 -2.571 0.474 1.00 0.00 C ATOM 30 CG TRP A 2 11.268 -3.465 -0.713 1.00 0.00 C ATOM 31 CD1 TRP A 2 10.276 -4.181 -1.294 1.00 0.00 C ATOM 32 CD2 TRP A 2 12.477 -3.750 -1.475 1.00 0.00 C ATOM 33 NE1 TRP A 2 10.801 -4.885 -2.363 1.00 0.00 N ATOM 34 CE2 TRP A 2 12.154 -4.653 -2.514 1.00 0.00 C ATOM 35 CE3 TRP A 2 13.812 -3.316 -1.364 1.00 0.00 C ATOM 36 CZ2 TRP A 2 13.119 -5.110 -3.413 1.00 0.00 C ATOM 37 CZ3 TRP A 2 14.786 -3.775 -2.267 1.00 0.00 C ATOM 38 CH2 TRP A 2 14.440 -4.670 -3.288 1.00 0.00 C ATOM 0 H TRP A 2 10.194 -0.342 1.481 1.00 0.00 H new ATOM 0 HA TRP A 2 12.715 -1.175 0.022 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.634 -2.980 1.331 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.047 -2.513 0.753 1.00 0.00 H new ATOM 0 HD1 TRP A 2 9.244 -4.199 -0.975 1.00 0.00 H new ATOM 0 HE1 TRP A 2 10.255 -5.500 -2.966 1.00 0.00 H new ATOM 0 HE3 TRP A 2 14.089 -2.626 -0.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.847 -5.798 -4.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 15.807 -3.436 -2.173 1.00 0.00 H new ATOM 0 HH2 TRP A 2 15.194 -5.020 -3.978 1.00 0.00 H new ATOM 49 N LYS A 3 9.898 -1.190 -1.569 1.00 0.00 N ATOM 50 CA LYS A 3 9.288 -0.747 -2.855 1.00 0.00 C ATOM 51 C LYS A 3 7.766 -0.596 -2.725 1.00 0.00 C ATOM 52 O LYS A 3 7.275 0.397 -2.227 1.00 0.00 O ATOM 53 CB LYS A 3 9.650 -1.843 -3.861 1.00 0.00 C ATOM 54 CG LYS A 3 11.139 -1.752 -4.200 1.00 0.00 C ATOM 55 CD LYS A 3 11.348 -0.734 -5.324 1.00 0.00 C ATOM 56 CE LYS A 3 12.436 -1.238 -6.276 1.00 0.00 C ATOM 57 NZ LYS A 3 11.758 -1.381 -7.594 1.00 0.00 N ATOM 0 H LYS A 3 9.365 -1.888 -1.051 1.00 0.00 H new ATOM 0 HA LYS A 3 9.658 0.230 -3.165 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.420 -2.824 -3.445 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.053 -1.733 -4.766 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.706 -1.456 -3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.513 -2.729 -4.506 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.416 -0.582 -5.868 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.635 0.231 -4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.267 -0.535 -6.334 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.847 -2.189 -5.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.441 -1.723 -8.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.976 -2.061 -7.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.383 -0.458 -7.894 1.00 0.00 H new ATOM 71 N LEU A 4 7.019 -1.558 -3.192 1.00 0.00 N ATOM 72 CA LEU A 4 5.529 -1.456 -3.121 1.00 0.00 C ATOM 73 C LEU A 4 4.986 -1.944 -1.771 1.00 0.00 C ATOM 74 O LEU A 4 3.790 -1.989 -1.564 1.00 0.00 O ATOM 75 CB LEU A 4 5.017 -2.346 -4.255 1.00 0.00 C ATOM 76 CG LEU A 4 5.349 -1.704 -5.604 1.00 0.00 C ATOM 77 CD1 LEU A 4 6.734 -2.163 -6.063 1.00 0.00 C ATOM 78 CD2 LEU A 4 4.306 -2.128 -6.641 1.00 0.00 C ATOM 0 H LEU A 4 7.374 -2.413 -3.621 1.00 0.00 H new ATOM 0 HA LEU A 4 5.200 -0.421 -3.218 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.473 -3.334 -4.189 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.940 -2.485 -4.163 1.00 0.00 H new ATOM 0 HG LEU A 4 5.341 -0.619 -5.499 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.969 -1.705 -7.024 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.479 -1.863 -5.326 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.742 -3.248 -6.167 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.542 -1.671 -7.602 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.315 -3.213 -6.743 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.318 -1.802 -6.317 1.00 0.00 H new ATOM 90 N PHE A 5 5.835 -2.302 -0.849 1.00 0.00 N ATOM 91 CA PHE A 5 5.318 -2.770 0.472 1.00 0.00 C ATOM 92 C PHE A 5 4.418 -1.697 1.070 1.00 0.00 C ATOM 93 O PHE A 5 3.330 -1.963 1.539 1.00 0.00 O ATOM 94 CB PHE A 5 6.559 -2.991 1.344 1.00 0.00 C ATOM 95 CG PHE A 5 6.179 -3.706 2.627 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.855 -4.113 2.850 1.00 0.00 C ATOM 97 CD2 PHE A 5 7.158 -3.961 3.596 1.00 0.00 C ATOM 98 CE1 PHE A 5 4.515 -4.772 4.038 1.00 0.00 C ATOM 99 CE2 PHE A 5 6.817 -4.619 4.783 1.00 0.00 C ATOM 100 CZ PHE A 5 5.495 -5.026 5.004 1.00 0.00 C ATOM 0 H PHE A 5 6.850 -2.292 -0.947 1.00 0.00 H new ATOM 0 HA PHE A 5 4.728 -3.683 0.391 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.297 -3.578 0.797 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.024 -2.033 1.577 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.098 -3.918 2.105 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.178 -3.649 3.427 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.495 -5.084 4.209 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.573 -4.813 5.529 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.232 -5.535 5.919 1.00 0.00 H new ATOM 110 N LYS A 6 4.864 -0.483 1.029 1.00 0.00 N ATOM 111 CA LYS A 6 4.043 0.639 1.565 1.00 0.00 C ATOM 112 C LYS A 6 2.923 0.971 0.577 1.00 0.00 C ATOM 113 O LYS A 6 2.113 1.846 0.809 1.00 0.00 O ATOM 114 CB LYS A 6 5.014 1.813 1.704 1.00 0.00 C ATOM 115 CG LYS A 6 5.745 2.037 0.378 1.00 0.00 C ATOM 116 CD LYS A 6 6.335 3.447 0.353 1.00 0.00 C ATOM 117 CE LYS A 6 7.754 3.412 0.926 1.00 0.00 C ATOM 118 NZ LYS A 6 7.872 4.653 1.739 1.00 0.00 N ATOM 0 H LYS A 6 5.769 -0.211 0.645 1.00 0.00 H new ATOM 0 HA LYS A 6 3.571 0.398 2.517 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.471 2.715 1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.733 1.611 2.497 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.537 1.298 0.258 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.056 1.905 -0.456 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.352 3.828 -0.668 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.712 4.125 0.936 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.911 2.523 1.537 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.500 3.388 0.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.820 4.700 2.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.725 5.483 1.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.154 4.645 2.492 1.00 0.00 H new ATOM 132 N LYS A 7 2.871 0.268 -0.522 1.00 0.00 N ATOM 133 CA LYS A 7 1.804 0.522 -1.528 1.00 0.00 C ATOM 134 C LYS A 7 0.691 -0.513 -1.372 1.00 0.00 C ATOM 135 O LYS A 7 -0.352 -0.419 -1.987 1.00 0.00 O ATOM 136 CB LYS A 7 2.495 0.356 -2.882 1.00 0.00 C ATOM 137 CG LYS A 7 2.278 1.608 -3.730 1.00 0.00 C ATOM 138 CD LYS A 7 2.919 1.405 -5.104 1.00 0.00 C ATOM 139 CE LYS A 7 3.286 2.764 -5.703 1.00 0.00 C ATOM 140 NZ LYS A 7 4.504 2.516 -6.528 1.00 0.00 N ATOM 0 H LYS A 7 3.526 -0.475 -0.766 1.00 0.00 H new ATOM 0 HA LYS A 7 1.351 1.507 -1.417 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.562 0.184 -2.738 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.098 -0.518 -3.399 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.212 1.807 -3.839 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.715 2.476 -3.236 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.810 0.784 -5.013 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.230 0.879 -5.764 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.472 3.158 -6.312 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.483 3.498 -4.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.812 3.406 -6.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.265 2.149 -5.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.286 1.820 -7.269 1.00 0.00 H new ATOM 154 N ILE A 8 0.914 -1.503 -0.556 1.00 0.00 N ATOM 155 CA ILE A 8 -0.118 -2.558 -0.355 1.00 0.00 C ATOM 156 C ILE A 8 -1.129 -2.124 0.706 1.00 0.00 C ATOM 157 O ILE A 8 -2.317 -2.044 0.461 1.00 0.00 O ATOM 158 CB ILE A 8 0.667 -3.788 0.114 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.331 -4.457 -1.091 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.285 -4.786 0.779 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.003 -5.756 -0.643 1.00 0.00 C ATOM 0 H ILE A 8 1.771 -1.628 -0.017 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.688 -2.757 -1.262 1.00 0.00 H new ATOM 0 HB ILE A 8 1.427 -3.477 0.830 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.588 -4.665 -1.861 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.068 -3.787 -1.533 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.277 -5.659 1.111 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.764 -4.315 1.637 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.046 -5.095 0.063 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.477 -6.235 -1.500 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.757 -5.534 0.112 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.254 -6.426 -0.221 1.00 0.00 H new ATOM 173 N LYS A 9 -0.657 -1.859 1.881 1.00 0.00 N ATOM 174 CA LYS A 9 -1.568 -1.441 2.990 1.00 0.00 C ATOM 175 C LYS A 9 -2.549 -0.368 2.522 1.00 0.00 C ATOM 176 O LYS A 9 -3.658 -0.268 3.010 1.00 0.00 O ATOM 177 CB LYS A 9 -0.647 -0.883 4.077 1.00 0.00 C ATOM 178 CG LYS A 9 0.298 0.157 3.470 1.00 0.00 C ATOM 179 CD LYS A 9 -0.410 1.512 3.385 1.00 0.00 C ATOM 180 CE LYS A 9 0.191 2.466 4.419 1.00 0.00 C ATOM 181 NZ LYS A 9 1.546 2.797 3.896 1.00 0.00 N ATOM 0 H LYS A 9 0.330 -1.912 2.133 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.171 -2.275 3.348 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.240 -0.430 4.872 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.072 -1.691 4.529 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.198 0.244 4.079 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.615 -0.161 2.477 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.302 1.929 2.384 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.478 1.389 3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.419 3.362 4.530 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.251 1.997 5.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.268 2.339 4.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.633 2.456 2.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.684 3.828 3.917 1.00 0.00 H new ATOM 195 N PHE A 10 -2.146 0.438 1.592 1.00 0.00 N ATOM 196 CA PHE A 10 -3.050 1.518 1.097 1.00 0.00 C ATOM 197 C PHE A 10 -3.782 1.071 -0.169 1.00 0.00 C ATOM 198 O PHE A 10 -4.797 1.626 -0.544 1.00 0.00 O ATOM 199 CB PHE A 10 -2.123 2.702 0.809 1.00 0.00 C ATOM 200 CG PHE A 10 -2.805 3.684 -0.117 1.00 0.00 C ATOM 201 CD1 PHE A 10 -2.698 3.527 -1.504 1.00 0.00 C ATOM 202 CD2 PHE A 10 -3.537 4.754 0.412 1.00 0.00 C ATOM 203 CE1 PHE A 10 -3.323 4.440 -2.362 1.00 0.00 C ATOM 204 CE2 PHE A 10 -4.161 5.668 -0.447 1.00 0.00 C ATOM 205 CZ PHE A 10 -4.054 5.510 -1.833 1.00 0.00 C ATOM 0 H PHE A 10 -1.229 0.402 1.147 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.824 1.774 1.820 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.853 3.197 1.742 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.197 2.347 0.357 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.133 2.702 -1.912 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.621 4.875 1.482 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.241 4.319 -3.432 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.724 6.494 -0.039 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.536 6.214 -2.495 1.00 0.00 H new ATOM 215 N LEU A 11 -3.275 0.072 -0.826 1.00 0.00 N ATOM 216 CA LEU A 11 -3.940 -0.414 -2.071 1.00 0.00 C ATOM 217 C LEU A 11 -5.071 -1.383 -1.725 1.00 0.00 C ATOM 218 O LEU A 11 -5.636 -2.024 -2.589 1.00 0.00 O ATOM 219 CB LEU A 11 -2.842 -1.124 -2.865 1.00 0.00 C ATOM 220 CG LEU A 11 -2.156 -0.122 -3.796 1.00 0.00 C ATOM 221 CD1 LEU A 11 -0.957 -0.789 -4.471 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.147 0.342 -4.867 1.00 0.00 C ATOM 0 H LEU A 11 -2.429 -0.432 -0.559 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.387 0.400 -2.642 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.112 -1.563 -2.184 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.269 -1.942 -3.445 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.817 0.736 -3.216 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.469 -0.075 -5.134 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.250 -1.121 -3.711 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.297 -1.648 -5.050 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.658 1.056 -5.530 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.486 -0.517 -5.445 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.003 0.818 -4.389 1.00 0.00 H new ATOM 234 N HIS A 12 -5.408 -1.494 -0.469 1.00 0.00 N ATOM 235 CA HIS A 12 -6.505 -2.424 -0.078 1.00 0.00 C ATOM 236 C HIS A 12 -7.673 -1.651 0.521 1.00 0.00 C ATOM 237 O HIS A 12 -8.823 -1.899 0.216 1.00 0.00 O ATOM 238 CB HIS A 12 -5.885 -3.351 0.965 1.00 0.00 C ATOM 239 CG HIS A 12 -5.723 -4.721 0.373 1.00 0.00 C ATOM 240 ND1 HIS A 12 -6.124 -5.870 1.037 1.00 0.00 N ATOM 241 CD2 HIS A 12 -5.206 -5.142 -0.826 1.00 0.00 C ATOM 242 CE1 HIS A 12 -5.846 -6.917 0.238 1.00 0.00 C ATOM 243 NE2 HIS A 12 -5.284 -6.529 -0.910 1.00 0.00 N ATOM 0 H HIS A 12 -4.974 -0.984 0.300 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.899 -2.974 -0.932 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.918 -2.963 1.285 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.519 -3.397 1.851 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.800 -4.495 -1.589 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.052 -7.946 0.494 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.978 -7.122 -1.682 1.00 0.00 H new ATOM 251 N SER A 13 -7.384 -0.721 1.370 1.00 0.00 N ATOM 252 CA SER A 13 -8.471 0.077 2.002 1.00 0.00 C ATOM 253 C SER A 13 -8.862 1.246 1.101 1.00 0.00 C ATOM 254 O SER A 13 -9.904 1.847 1.261 1.00 0.00 O ATOM 255 CB SER A 13 -7.886 0.584 3.317 1.00 0.00 C ATOM 256 OG SER A 13 -8.900 1.253 4.055 1.00 0.00 O ATOM 0 H SER A 13 -6.438 -0.472 1.660 1.00 0.00 H new ATOM 0 HA SER A 13 -9.373 -0.514 2.163 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.488 -0.249 3.896 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.055 1.262 3.121 1.00 0.00 H new ATOM 0 HG SER A 13 -8.528 1.579 4.901 1.00 0.00 H new ATOM 262 N ALA A 14 -8.029 1.572 0.159 1.00 0.00 N ATOM 263 CA ALA A 14 -8.345 2.704 -0.756 1.00 0.00 C ATOM 264 C ALA A 14 -9.205 2.222 -1.921 1.00 0.00 C ATOM 265 O ALA A 14 -10.008 2.954 -2.465 1.00 0.00 O ATOM 266 CB ALA A 14 -6.990 3.206 -1.253 1.00 0.00 C ATOM 0 H ALA A 14 -7.140 1.104 -0.020 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.909 3.491 -0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.140 4.043 -1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.389 3.532 -0.404 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.473 2.401 -1.775 1.00 0.00 H new ATOM 272 N LYS A 15 -9.031 0.998 -2.308 1.00 0.00 N ATOM 273 CA LYS A 15 -9.826 0.449 -3.446 1.00 0.00 C ATOM 274 C LYS A 15 -11.171 -0.090 -2.952 1.00 0.00 C ATOM 275 O LYS A 15 -11.275 -0.641 -1.874 1.00 0.00 O ATOM 276 CB LYS A 15 -8.968 -0.682 -4.015 1.00 0.00 C ATOM 277 CG LYS A 15 -7.660 -0.104 -4.563 1.00 0.00 C ATOM 278 CD LYS A 15 -7.968 0.854 -5.717 1.00 0.00 C ATOM 279 CE LYS A 15 -6.680 1.159 -6.490 1.00 0.00 C ATOM 280 NZ LYS A 15 -7.085 2.132 -7.544 1.00 0.00 N ATOM 0 H LYS A 15 -8.370 0.345 -1.887 1.00 0.00 H new ATOM 0 HA LYS A 15 -10.052 1.209 -4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.756 -1.418 -3.239 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.509 -1.200 -4.807 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.124 0.422 -3.773 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.011 -0.909 -4.908 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.708 0.411 -6.384 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.400 1.777 -5.331 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.917 1.581 -5.835 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.259 0.254 -6.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.255 2.390 -8.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.807 1.701 -8.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.476 2.986 -7.097 1.00 0.00 H new ATOM 294 N LYS A 16 -12.201 0.058 -3.741 1.00 0.00 N ATOM 295 CA LYS A 16 -13.539 -0.452 -3.327 1.00 0.00 C ATOM 296 C LYS A 16 -13.413 -1.893 -2.820 1.00 0.00 C ATOM 297 O LYS A 16 -12.614 -2.664 -3.312 1.00 0.00 O ATOM 298 CB LYS A 16 -14.389 -0.407 -4.598 1.00 0.00 C ATOM 299 CG LYS A 16 -14.790 1.039 -4.902 1.00 0.00 C ATOM 300 CD LYS A 16 -14.822 1.247 -6.418 1.00 0.00 C ATOM 301 CE LYS A 16 -15.759 2.409 -6.757 1.00 0.00 C ATOM 302 NZ LYS A 16 -16.933 1.773 -7.415 1.00 0.00 N ATOM 0 H LYS A 16 -12.173 0.510 -4.655 1.00 0.00 H new ATOM 0 HA LYS A 16 -13.978 0.137 -2.522 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -13.829 -0.823 -5.436 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -15.280 -1.023 -4.473 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.768 1.255 -4.473 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -14.082 1.729 -4.444 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -13.818 1.456 -6.788 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -15.161 0.337 -6.913 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -16.055 2.953 -5.860 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -15.275 3.127 -7.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -17.623 2.506 -7.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -16.621 1.268 -8.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -17.377 1.100 -6.758 1.00 0.00 H new ATOM 316 N PHE A 17 -14.195 -2.262 -1.844 1.00 0.00 N ATOM 317 CA PHE A 17 -14.111 -3.655 -1.317 1.00 0.00 C ATOM 318 C PHE A 17 -15.496 -4.303 -1.312 1.00 0.00 C ATOM 319 O PHE A 17 -16.090 -4.498 -0.270 1.00 0.00 O ATOM 320 CB PHE A 17 -13.582 -3.510 0.110 1.00 0.00 C ATOM 321 CG PHE A 17 -13.153 -4.863 0.623 1.00 0.00 C ATOM 322 CD1 PHE A 17 -12.142 -5.573 -0.036 1.00 0.00 C ATOM 323 CD2 PHE A 17 -13.769 -5.410 1.754 1.00 0.00 C ATOM 324 CE1 PHE A 17 -11.746 -6.829 0.439 1.00 0.00 C ATOM 325 CE2 PHE A 17 -13.375 -6.667 2.227 1.00 0.00 C ATOM 326 CZ PHE A 17 -12.364 -7.377 1.570 1.00 0.00 C ATOM 0 H PHE A 17 -14.885 -1.664 -1.390 1.00 0.00 H new ATOM 0 HA PHE A 17 -13.467 -4.288 -1.927 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -12.741 -2.817 0.130 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.354 -3.092 0.756 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -11.668 -5.152 -0.910 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -14.549 -4.862 2.262 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -10.964 -7.375 -0.067 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -13.852 -7.089 3.099 1.00 0.00 H new ATOM 0 HZ PHE A 17 -12.060 -8.347 1.935 1.00 0.00 H new HETATM 336 N NH2 A 18 -16.042 -4.651 -2.445 1.00 0.00 N TER 339 NH2 A 18