USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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+ 153:sc= -0.193 (180deg=-1.43) USER MOD Single : A 1 LYS NZ :NH3+ -135:sc= -0.0151 (180deg=-0.308) 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+ -117:sc= -0.382 (180deg=-1.47!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.377 X(o=-0.38,f=0.072) USER MOD Single : A 14 SER OG : rot 89:sc= 1.3 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.162 2.313 1.446 1.00 0.00 N ATOM 2 CA LYS A 1 11.143 1.513 0.705 1.00 0.00 C ATOM 3 C LYS A 1 10.476 2.373 -0.374 1.00 0.00 C ATOM 4 O LYS A 1 9.848 3.373 -0.086 1.00 0.00 O ATOM 5 CB LYS A 1 10.125 1.080 1.764 1.00 0.00 C ATOM 6 CG LYS A 1 9.684 2.292 2.587 1.00 0.00 C ATOM 7 CD LYS A 1 8.563 1.875 3.544 1.00 0.00 C ATOM 8 CE LYS A 1 8.927 2.282 4.976 1.00 0.00 C ATOM 9 NZ LYS A 1 10.038 1.369 5.372 1.00 0.00 N ATOM 0 H1 LYS A 1 12.273 1.930 2.406 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.073 2.264 0.946 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.851 3.304 1.503 1.00 0.00 H new ATOM 0 HA LYS A 1 11.582 0.655 0.195 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.261 0.621 1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.565 0.326 2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.528 2.690 3.150 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.337 3.087 1.927 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.626 2.347 3.249 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.408 0.797 3.490 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.240 3.325 5.021 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.073 2.176 5.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 9.865 1.008 6.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.086 0.572 4.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 10.938 1.890 5.355 1.00 0.00 H new ATOM 25 N TRP A 2 10.615 1.991 -1.616 1.00 0.00 N ATOM 26 CA TRP A 2 9.997 2.787 -2.716 1.00 0.00 C ATOM 27 C TRP A 2 9.412 1.865 -3.808 1.00 0.00 C ATOM 28 O TRP A 2 8.494 1.109 -3.560 1.00 0.00 O ATOM 29 CB TRP A 2 11.141 3.650 -3.263 1.00 0.00 C ATOM 30 CG TRP A 2 12.371 2.813 -3.443 1.00 0.00 C ATOM 31 CD1 TRP A 2 12.381 1.492 -3.746 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.768 3.217 -3.337 1.00 0.00 C ATOM 33 NE1 TRP A 2 13.694 1.061 -3.825 1.00 0.00 N ATOM 34 CE2 TRP A 2 14.585 2.089 -3.584 1.00 0.00 C ATOM 35 CE3 TRP A 2 14.399 4.441 -3.051 1.00 0.00 C ATOM 36 CZ2 TRP A 2 15.978 2.172 -3.552 1.00 0.00 C ATOM 37 CZ3 TRP A 2 15.800 4.529 -3.018 1.00 0.00 C ATOM 38 CH2 TRP A 2 16.588 3.397 -3.267 1.00 0.00 C ATOM 0 H TRP A 2 11.129 1.163 -1.916 1.00 0.00 H new ATOM 0 HA TRP A 2 9.162 3.394 -2.367 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.850 4.094 -4.215 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.347 4.472 -2.578 1.00 0.00 H new ATOM 0 HD1 TRP A 2 11.507 0.876 -3.901 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.970 0.102 -4.035 1.00 0.00 H new ATOM 0 HE3 TRP A 2 13.802 5.319 -2.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 16.580 1.296 -3.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 16.273 5.475 -2.799 1.00 0.00 H new ATOM 0 HH2 TRP A 2 17.665 3.471 -3.239 1.00 0.00 H new ATOM 49 N LYS A 3 9.922 1.932 -5.014 1.00 0.00 N ATOM 50 CA LYS A 3 9.378 1.082 -6.118 1.00 0.00 C ATOM 51 C LYS A 3 9.135 -0.364 -5.664 1.00 0.00 C ATOM 52 O LYS A 3 8.114 -0.679 -5.087 1.00 0.00 O ATOM 53 CB LYS A 3 10.444 1.144 -7.218 1.00 0.00 C ATOM 54 CG LYS A 3 10.476 2.555 -7.818 1.00 0.00 C ATOM 55 CD LYS A 3 11.642 2.676 -8.807 1.00 0.00 C ATOM 56 CE LYS A 3 12.902 2.056 -8.200 1.00 0.00 C ATOM 57 NZ LYS A 3 14.031 2.863 -8.745 1.00 0.00 N ATOM 0 H LYS A 3 10.695 2.542 -5.282 1.00 0.00 H new ATOM 0 HA LYS A 3 8.407 1.441 -6.459 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.421 0.889 -6.807 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.224 0.412 -7.995 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.534 2.765 -8.325 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.583 3.295 -7.024 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.392 2.173 -9.741 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.820 3.724 -9.047 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.877 2.098 -7.111 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.998 1.006 -8.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.931 2.497 -8.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.034 2.799 -9.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.917 3.857 -8.460 1.00 0.00 H new ATOM 71 N LEU A 4 10.049 -1.248 -5.948 1.00 0.00 N ATOM 72 CA LEU A 4 9.867 -2.686 -5.567 1.00 0.00 C ATOM 73 C LEU A 4 9.340 -2.844 -4.136 1.00 0.00 C ATOM 74 O LEU A 4 8.796 -3.870 -3.784 1.00 0.00 O ATOM 75 CB LEU A 4 11.253 -3.312 -5.704 1.00 0.00 C ATOM 76 CG LEU A 4 12.147 -2.820 -4.568 1.00 0.00 C ATOM 77 CD1 LEU A 4 12.223 -3.895 -3.484 1.00 0.00 C ATOM 78 CD2 LEU A 4 13.550 -2.538 -5.110 1.00 0.00 C ATOM 0 H LEU A 4 10.923 -1.040 -6.431 1.00 0.00 H new ATOM 0 HA LEU A 4 9.126 -3.169 -6.204 1.00 0.00 H new ATOM 0 HB2 LEU A 4 11.177 -4.399 -5.677 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.690 -3.047 -6.667 1.00 0.00 H new ATOM 0 HG LEU A 4 11.732 -1.905 -4.145 1.00 0.00 H new ATOM 0 HD11 LEU A 4 12.861 -3.548 -2.671 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.223 -4.096 -3.100 1.00 0.00 H new ATOM 0 HD13 LEU A 4 12.640 -4.809 -3.907 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.189 -2.187 -4.300 1.00 0.00 H new ATOM 0 HD22 LEU A 4 13.968 -3.452 -5.531 1.00 0.00 H new ATOM 0 HD23 LEU A 4 13.494 -1.774 -5.885 1.00 0.00 H new ATOM 90 N PHE A 5 9.482 -1.849 -3.316 1.00 0.00 N ATOM 91 CA PHE A 5 8.967 -1.967 -1.920 1.00 0.00 C ATOM 92 C PHE A 5 7.459 -1.720 -1.911 1.00 0.00 C ATOM 93 O PHE A 5 6.767 -2.011 -0.955 1.00 0.00 O ATOM 94 CB PHE A 5 9.698 -0.881 -1.140 1.00 0.00 C ATOM 95 CG PHE A 5 10.372 -1.483 0.072 1.00 0.00 C ATOM 96 CD1 PHE A 5 9.647 -1.700 1.250 1.00 0.00 C ATOM 97 CD2 PHE A 5 11.731 -1.823 0.016 1.00 0.00 C ATOM 98 CE1 PHE A 5 10.279 -2.258 2.369 1.00 0.00 C ATOM 99 CE2 PHE A 5 12.362 -2.379 1.135 1.00 0.00 C ATOM 100 CZ PHE A 5 11.636 -2.597 2.311 1.00 0.00 C ATOM 0 H PHE A 5 9.929 -0.961 -3.544 1.00 0.00 H new ATOM 0 HA PHE A 5 9.135 -2.954 -1.488 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.439 -0.400 -1.778 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.995 -0.108 -0.830 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.600 -1.437 1.296 1.00 0.00 H new ATOM 0 HD2 PHE A 5 12.292 -1.656 -0.892 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.719 -2.427 3.277 1.00 0.00 H new ATOM 0 HE2 PHE A 5 13.409 -2.640 1.091 1.00 0.00 H new ATOM 0 HZ PHE A 5 12.123 -3.027 3.174 1.00 0.00 H new ATOM 110 N LYS A 6 6.957 -1.187 -2.984 1.00 0.00 N ATOM 111 CA LYS A 6 5.499 -0.907 -3.084 1.00 0.00 C ATOM 112 C LYS A 6 4.735 -2.207 -3.378 1.00 0.00 C ATOM 113 O LYS A 6 3.532 -2.280 -3.226 1.00 0.00 O ATOM 114 CB LYS A 6 5.393 0.084 -4.250 1.00 0.00 C ATOM 115 CG LYS A 6 3.935 0.250 -4.684 1.00 0.00 C ATOM 116 CD LYS A 6 3.877 0.463 -6.198 1.00 0.00 C ATOM 117 CE LYS A 6 4.306 -0.821 -6.915 1.00 0.00 C ATOM 118 NZ LYS A 6 4.596 -0.401 -8.314 1.00 0.00 N ATOM 0 H LYS A 6 7.500 -0.929 -3.808 1.00 0.00 H new ATOM 0 HA LYS A 6 5.070 -0.504 -2.167 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.802 1.050 -3.952 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.990 -0.269 -5.090 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.359 -0.633 -4.407 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.485 1.099 -4.169 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.866 0.738 -6.498 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.530 1.287 -6.485 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.185 -1.261 -6.445 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.518 -1.573 -6.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.897 -1.227 -8.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.739 0.008 -8.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.355 0.310 -8.313 1.00 0.00 H new ATOM 132 N LYS A 7 5.424 -3.241 -3.785 1.00 0.00 N ATOM 133 CA LYS A 7 4.724 -4.529 -4.075 1.00 0.00 C ATOM 134 C LYS A 7 3.723 -4.855 -2.958 1.00 0.00 C ATOM 135 O LYS A 7 2.775 -5.589 -3.155 1.00 0.00 O ATOM 136 CB LYS A 7 5.833 -5.593 -4.158 1.00 0.00 C ATOM 137 CG LYS A 7 6.259 -6.049 -2.755 1.00 0.00 C ATOM 138 CD LYS A 7 6.948 -7.414 -2.853 1.00 0.00 C ATOM 139 CE LYS A 7 8.031 -7.371 -3.935 1.00 0.00 C ATOM 140 NZ LYS A 7 7.446 -8.095 -5.100 1.00 0.00 N ATOM 0 H LYS A 7 6.434 -3.251 -3.929 1.00 0.00 H new ATOM 0 HA LYS A 7 4.151 -4.484 -5.001 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.479 -6.450 -4.732 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.693 -5.187 -4.690 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.936 -5.318 -2.313 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.389 -6.114 -2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.391 -7.678 -1.893 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.215 -8.186 -3.089 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.286 -6.344 -4.197 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.949 -7.850 -3.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.013 -8.943 -5.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.469 -8.376 -4.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.447 -7.471 -5.932 1.00 0.00 H new ATOM 154 N ILE A 8 3.926 -4.314 -1.786 1.00 0.00 N ATOM 155 CA ILE A 8 2.989 -4.591 -0.658 1.00 0.00 C ATOM 156 C ILE A 8 1.538 -4.523 -1.145 1.00 0.00 C ATOM 157 O ILE A 8 1.188 -3.670 -1.937 1.00 0.00 O ATOM 158 CB ILE A 8 3.266 -3.475 0.350 1.00 0.00 C ATOM 159 CG1 ILE A 8 2.588 -3.800 1.682 1.00 0.00 C ATOM 160 CG2 ILE A 8 2.715 -2.155 -0.190 1.00 0.00 C ATOM 161 CD1 ILE A 8 3.490 -4.726 2.501 1.00 0.00 C ATOM 0 H ILE A 8 4.702 -3.691 -1.561 1.00 0.00 H new ATOM 0 HA ILE A 8 3.132 -5.583 -0.230 1.00 0.00 H new ATOM 0 HB ILE A 8 4.342 -3.389 0.505 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.392 -2.882 2.236 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.624 -4.277 1.505 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.911 -1.358 0.527 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.200 -1.919 -1.137 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.640 -2.246 -0.346 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.007 -4.958 3.450 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.663 -5.649 1.947 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.443 -4.232 2.690 1.00 0.00 H new ATOM 173 N PRO A 9 0.741 -5.433 -0.651 1.00 0.00 N ATOM 174 CA PRO A 9 -0.694 -5.485 -1.039 1.00 0.00 C ATOM 175 C PRO A 9 -1.440 -4.241 -0.561 1.00 0.00 C ATOM 176 O PRO A 9 -2.002 -4.211 0.517 1.00 0.00 O ATOM 177 CB PRO A 9 -1.206 -6.745 -0.341 1.00 0.00 C ATOM 178 CG PRO A 9 -0.262 -6.956 0.796 1.00 0.00 C ATOM 179 CD PRO A 9 1.083 -6.488 0.310 1.00 0.00 C ATOM 0 HA PRO A 9 -0.842 -5.511 -2.119 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.229 -6.615 0.012 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.209 -7.600 -1.018 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.577 -6.393 1.674 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.229 -8.006 1.086 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.696 -6.106 1.126 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.645 -7.295 -0.160 1.00 0.00 H new ATOM 187 N LYS A 10 -1.466 -3.218 -1.373 1.00 0.00 N ATOM 188 CA LYS A 10 -2.193 -1.974 -0.995 1.00 0.00 C ATOM 189 C LYS A 10 -3.683 -2.138 -1.314 1.00 0.00 C ATOM 190 O LYS A 10 -4.456 -1.205 -1.235 1.00 0.00 O ATOM 191 CB LYS A 10 -1.573 -0.879 -1.868 1.00 0.00 C ATOM 192 CG LYS A 10 -1.301 0.362 -1.017 1.00 0.00 C ATOM 193 CD LYS A 10 -0.276 1.255 -1.723 1.00 0.00 C ATOM 194 CE LYS A 10 -0.847 1.738 -3.060 1.00 0.00 C ATOM 195 NZ LYS A 10 0.277 1.605 -4.030 1.00 0.00 N ATOM 0 H LYS A 10 -1.012 -3.192 -2.286 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.111 -1.740 0.067 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.645 -1.237 -2.314 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.246 -0.629 -2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.227 0.913 -0.853 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.928 0.068 -0.036 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.028 2.109 -1.093 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.649 0.702 -1.890 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.704 1.136 -3.364 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.190 2.770 -2.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.038 1.917 -4.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.076 2.194 -3.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.578 0.611 -4.078 1.00 0.00 H new ATOM 209 N PHE A 11 -4.082 -3.328 -1.678 1.00 0.00 N ATOM 210 CA PHE A 11 -5.510 -3.583 -2.011 1.00 0.00 C ATOM 211 C PHE A 11 -6.401 -3.355 -0.788 1.00 0.00 C ATOM 212 O PHE A 11 -7.488 -2.823 -0.888 1.00 0.00 O ATOM 213 CB PHE A 11 -5.536 -5.055 -2.421 1.00 0.00 C ATOM 214 CG PHE A 11 -6.606 -5.276 -3.463 1.00 0.00 C ATOM 215 CD1 PHE A 11 -7.728 -4.439 -3.506 1.00 0.00 C ATOM 216 CD2 PHE A 11 -6.474 -6.318 -4.387 1.00 0.00 C ATOM 217 CE1 PHE A 11 -8.717 -4.644 -4.475 1.00 0.00 C ATOM 218 CE2 PHE A 11 -7.463 -6.524 -5.356 1.00 0.00 C ATOM 219 CZ PHE A 11 -8.584 -5.687 -5.400 1.00 0.00 C ATOM 0 H PHE A 11 -3.471 -4.141 -1.759 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.882 -2.919 -2.791 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.564 -5.349 -2.817 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.729 -5.681 -1.550 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.830 -3.635 -2.792 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.609 -6.964 -4.353 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -9.582 -3.998 -4.509 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.361 -7.328 -6.069 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.347 -5.846 -6.148 1.00 0.00 H new ATOM 229 N LEU A 12 -5.950 -3.762 0.364 1.00 0.00 N ATOM 230 CA LEU A 12 -6.773 -3.578 1.593 1.00 0.00 C ATOM 231 C LEU A 12 -7.070 -2.093 1.824 1.00 0.00 C ATOM 232 O LEU A 12 -8.020 -1.742 2.495 1.00 0.00 O ATOM 233 CB LEU A 12 -5.918 -4.143 2.727 1.00 0.00 C ATOM 234 CG LEU A 12 -5.607 -5.616 2.448 1.00 0.00 C ATOM 235 CD1 LEU A 12 -4.147 -5.755 2.009 1.00 0.00 C ATOM 236 CD2 LEU A 12 -5.842 -6.437 3.719 1.00 0.00 C ATOM 0 H LEU A 12 -5.047 -4.214 0.509 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.738 -4.079 1.521 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.992 -3.575 2.816 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.444 -4.045 3.677 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.259 -5.982 1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.925 -6.804 1.810 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.982 -5.171 1.103 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.493 -5.389 2.800 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.621 -7.486 3.521 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.191 -6.072 4.513 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.882 -6.338 4.029 1.00 0.00 H new ATOM 248 N HIS A 13 -6.272 -1.216 1.279 1.00 0.00 N ATOM 249 CA HIS A 13 -6.529 0.240 1.480 1.00 0.00 C ATOM 250 C HIS A 13 -7.726 0.689 0.637 1.00 0.00 C ATOM 251 O HIS A 13 -8.431 1.614 0.990 1.00 0.00 O ATOM 252 CB HIS A 13 -5.256 0.952 1.022 1.00 0.00 C ATOM 253 CG HIS A 13 -5.167 2.284 1.713 1.00 0.00 C ATOM 254 ND1 HIS A 13 -3.965 2.952 1.885 1.00 0.00 N ATOM 255 CD2 HIS A 13 -6.125 3.083 2.285 1.00 0.00 C ATOM 256 CE1 HIS A 13 -4.229 4.099 2.537 1.00 0.00 C ATOM 257 NE2 HIS A 13 -5.530 4.228 2.806 1.00 0.00 N ATOM 0 H HIS A 13 -5.458 -1.441 0.707 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.765 0.469 2.519 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.380 0.347 1.257 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.269 1.089 -0.059 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.180 2.857 2.325 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -3.479 4.827 2.810 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.989 5.000 3.289 1.00 0.00 H new ATOM 265 N SER A 14 -7.964 0.042 -0.474 1.00 0.00 N ATOM 266 CA SER A 14 -9.121 0.438 -1.331 1.00 0.00 C ATOM 267 C SER A 14 -10.437 0.122 -0.619 1.00 0.00 C ATOM 268 O SER A 14 -11.506 0.481 -1.074 1.00 0.00 O ATOM 269 CB SER A 14 -8.984 -0.399 -2.604 1.00 0.00 C ATOM 270 OG SER A 14 -7.683 -0.969 -2.659 1.00 0.00 O ATOM 0 H SER A 14 -7.410 -0.740 -0.824 1.00 0.00 H new ATOM 0 HA SER A 14 -9.125 1.506 -1.548 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.738 -1.186 -2.617 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.157 0.224 -3.482 1.00 0.00 H new ATOM 0 HG SER A 14 -7.688 -1.839 -2.207 1.00 0.00 H new ATOM 276 N ALA A 15 -10.364 -0.543 0.499 1.00 0.00 N ATOM 277 CA ALA A 15 -11.604 -0.882 1.255 1.00 0.00 C ATOM 278 C ALA A 15 -12.389 0.394 1.573 1.00 0.00 C ATOM 279 O ALA A 15 -13.603 0.400 1.583 1.00 0.00 O ATOM 280 CB ALA A 15 -11.109 -1.549 2.539 1.00 0.00 C ATOM 0 H ALA A 15 -9.496 -0.868 0.925 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.273 -1.532 0.692 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.963 -1.831 3.155 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.533 -2.440 2.288 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.478 -0.853 3.091 1.00 0.00 H new ATOM 286 N LYS A 16 -11.705 1.476 1.830 1.00 0.00 N ATOM 287 CA LYS A 16 -12.416 2.751 2.143 1.00 0.00 C ATOM 288 C LYS A 16 -13.510 3.010 1.100 1.00 0.00 C ATOM 289 O LYS A 16 -14.618 3.386 1.429 1.00 0.00 O ATOM 290 CB LYS A 16 -11.336 3.832 2.065 1.00 0.00 C ATOM 291 CG LYS A 16 -11.278 4.604 3.385 1.00 0.00 C ATOM 292 CD LYS A 16 -12.664 5.156 3.717 1.00 0.00 C ATOM 293 CE LYS A 16 -12.581 6.675 3.891 1.00 0.00 C ATOM 294 NZ LYS A 16 -13.115 6.936 5.257 1.00 0.00 N ATOM 0 H LYS A 16 -10.687 1.533 1.837 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.902 2.729 3.118 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.368 3.377 1.857 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.551 4.515 1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.935 3.949 4.186 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.559 5.420 3.310 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -13.366 4.908 2.921 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -13.042 4.695 4.630 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.554 7.028 3.795 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.168 7.192 3.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.090 7.958 5.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -14.096 6.596 5.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.532 6.437 5.959 1.00 0.00 H new ATOM 308 N LYS A 17 -13.205 2.810 -0.153 1.00 0.00 N ATOM 309 CA LYS A 17 -14.223 3.042 -1.219 1.00 0.00 C ATOM 310 C LYS A 17 -15.429 2.120 -1.019 1.00 0.00 C ATOM 311 O LYS A 17 -16.562 2.512 -1.210 1.00 0.00 O ATOM 312 CB LYS A 17 -13.507 2.706 -2.528 1.00 0.00 C ATOM 313 CG LYS A 17 -13.921 3.704 -3.611 1.00 0.00 C ATOM 314 CD LYS A 17 -13.567 5.122 -3.161 1.00 0.00 C ATOM 315 CE LYS A 17 -12.672 5.784 -4.212 1.00 0.00 C ATOM 316 NZ LYS A 17 -12.344 7.123 -3.647 1.00 0.00 N ATOM 0 H LYS A 17 -12.294 2.495 -0.486 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.602 4.064 -1.208 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.427 2.739 -2.382 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.755 1.692 -2.840 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.414 3.471 -4.548 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -14.992 3.628 -3.800 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -14.476 5.708 -3.021 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -13.055 5.092 -2.199 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.770 5.198 -4.389 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.186 5.874 -5.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.732 7.639 -4.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.221 7.660 -3.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.849 7.005 -2.740 1.00 0.00 H new ATOM 330 N PHE A 18 -15.192 0.891 -0.643 1.00 0.00 N ATOM 331 CA PHE A 18 -16.324 -0.060 -0.438 1.00 0.00 C ATOM 332 C PHE A 18 -16.772 -0.049 1.027 1.00 0.00 C ATOM 333 O PHE A 18 -17.426 -0.964 1.487 1.00 0.00 O ATOM 334 CB PHE A 18 -15.765 -1.431 -0.824 1.00 0.00 C ATOM 335 CG PHE A 18 -16.617 -2.027 -1.918 1.00 0.00 C ATOM 336 CD1 PHE A 18 -18.010 -1.996 -1.808 1.00 0.00 C ATOM 337 CD2 PHE A 18 -16.016 -2.610 -3.042 1.00 0.00 C ATOM 338 CE1 PHE A 18 -18.805 -2.545 -2.819 1.00 0.00 C ATOM 339 CE2 PHE A 18 -16.812 -3.158 -4.054 1.00 0.00 C ATOM 340 CZ PHE A 18 -18.207 -3.126 -3.942 1.00 0.00 C ATOM 0 H PHE A 18 -14.264 0.505 -0.469 1.00 0.00 H new ATOM 0 HA PHE A 18 -17.198 0.205 -1.034 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -14.734 -1.334 -1.163 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -15.755 -2.090 0.044 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -18.473 -1.548 -0.941 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -14.940 -2.636 -3.127 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -19.881 -2.520 -2.733 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -16.350 -3.606 -4.922 1.00 0.00 H new ATOM 0 HZ PHE A 18 -18.821 -3.550 -4.723 1.00 0.00 H new HETATM 350 N NH2 A 19 -16.447 0.962 1.786 1.00 0.00 N TER 353 NH2 A 19