USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -119:sc= -0.0604 (180deg=-0.662) 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.0038) USER MOD Single : A 14 SER OG : rot -44:sc= 0.00145 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 -6.440 -3.308 18.471 1.00 0.00 N ATOM 2 CA LYS A 1 -6.344 -3.232 16.984 1.00 0.00 C ATOM 3 C LYS A 1 -4.928 -2.825 16.565 1.00 0.00 C ATOM 4 O LYS A 1 -4.415 -1.806 16.983 1.00 0.00 O ATOM 5 CB LYS A 1 -7.352 -2.157 16.577 1.00 0.00 C ATOM 6 CG LYS A 1 -8.385 -2.760 15.623 1.00 0.00 C ATOM 7 CD LYS A 1 -9.289 -1.650 15.083 1.00 0.00 C ATOM 8 CE LYS A 1 -8.543 -0.864 14.002 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.594 -0.453 13.031 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.405 -3.585 18.743 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.764 -4.014 18.827 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.218 -2.378 18.881 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.553 -4.190 16.507 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.848 -1.756 17.461 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.838 -1.325 16.095 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.883 -3.268 14.799 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.982 -3.509 16.143 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.202 -2.079 14.671 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.587 -0.983 15.892 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.035 0.003 14.424 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.781 -1.478 13.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.159 0.092 12.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.056 -1.299 12.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.302 0.136 13.514 1.00 0.00 H new ATOM 25 N TRP A 2 -4.294 -3.613 15.742 1.00 0.00 N ATOM 26 CA TRP A 2 -2.912 -3.269 15.296 1.00 0.00 C ATOM 27 C TRP A 2 -2.959 -2.518 13.962 1.00 0.00 C ATOM 28 O TRP A 2 -3.600 -2.945 13.021 1.00 0.00 O ATOM 29 CB TRP A 2 -2.204 -4.614 15.129 1.00 0.00 C ATOM 30 CG TRP A 2 -1.058 -4.697 16.084 1.00 0.00 C ATOM 31 CD1 TRP A 2 0.035 -3.898 16.059 1.00 0.00 C ATOM 32 CD2 TRP A 2 -0.871 -5.609 17.204 1.00 0.00 C ATOM 33 NE1 TRP A 2 0.880 -4.265 17.091 1.00 0.00 N ATOM 34 CE2 TRP A 2 0.366 -5.315 17.826 1.00 0.00 C ATOM 35 CE3 TRP A 2 -1.647 -6.655 17.735 1.00 0.00 C ATOM 36 CZ2 TRP A 2 0.818 -6.031 18.934 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -1.196 -7.379 18.852 1.00 0.00 C ATOM 38 CH2 TRP A 2 0.035 -7.068 19.450 1.00 0.00 C ATOM 0 H TRP A 2 -4.671 -4.480 15.359 1.00 0.00 H new ATOM 0 HA TRP A 2 -2.397 -2.623 16.007 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.903 -5.430 15.312 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.846 -4.724 14.105 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.217 -3.104 15.350 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.774 -3.815 17.285 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.595 -6.903 17.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.766 -5.786 19.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.800 -8.179 19.253 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.377 -7.629 20.307 1.00 0.00 H new ATOM 49 N LYS A 3 -2.287 -1.404 13.873 1.00 0.00 N ATOM 50 CA LYS A 3 -2.297 -0.628 12.599 1.00 0.00 C ATOM 51 C LYS A 3 -1.422 -1.319 11.549 1.00 0.00 C ATOM 52 O LYS A 3 -1.329 -0.882 10.420 1.00 0.00 O ATOM 53 CB LYS A 3 -1.720 0.740 12.962 1.00 0.00 C ATOM 54 CG LYS A 3 -0.297 0.569 13.499 1.00 0.00 C ATOM 55 CD LYS A 3 0.710 0.903 12.397 1.00 0.00 C ATOM 56 CE LYS A 3 0.854 2.422 12.280 1.00 0.00 C ATOM 57 NZ LYS A 3 1.674 2.820 13.458 1.00 0.00 N ATOM 0 H LYS A 3 -1.732 -0.997 14.626 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.298 -0.548 12.174 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.714 1.388 12.085 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.347 1.224 13.711 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.141 1.221 14.358 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.148 -0.454 13.844 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.676 0.452 12.624 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.378 0.484 11.447 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.342 2.702 11.346 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.119 2.913 12.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.127 3.470 14.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.927 1.974 14.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.541 3.294 13.133 1.00 0.00 H new ATOM 71 N LEU A 4 -0.784 -2.396 11.913 1.00 0.00 N ATOM 72 CA LEU A 4 0.082 -3.116 10.935 1.00 0.00 C ATOM 73 C LEU A 4 -0.757 -4.091 10.103 1.00 0.00 C ATOM 74 O LEU A 4 -0.237 -4.859 9.318 1.00 0.00 O ATOM 75 CB LEU A 4 1.099 -3.874 11.789 1.00 0.00 C ATOM 76 CG LEU A 4 1.869 -2.886 12.666 1.00 0.00 C ATOM 77 CD1 LEU A 4 2.344 -3.592 13.937 1.00 0.00 C ATOM 78 CD2 LEU A 4 3.081 -2.357 11.894 1.00 0.00 C ATOM 0 H LEU A 4 -0.824 -2.810 12.845 1.00 0.00 H new ATOM 0 HA LEU A 4 0.566 -2.437 10.233 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.590 -4.609 12.412 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.790 -4.423 11.149 1.00 0.00 H new ATOM 0 HG LEU A 4 1.217 -2.055 12.935 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.893 -2.887 14.561 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.482 -3.970 14.487 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.996 -4.423 13.669 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.631 -1.653 12.518 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.732 -3.189 11.625 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.744 -1.853 10.988 1.00 0.00 H new ATOM 90 N PHE A 5 -2.052 -4.068 10.269 1.00 0.00 N ATOM 91 CA PHE A 5 -2.922 -4.994 9.489 1.00 0.00 C ATOM 92 C PHE A 5 -2.978 -4.560 8.023 1.00 0.00 C ATOM 93 O PHE A 5 -3.463 -5.273 7.168 1.00 0.00 O ATOM 94 CB PHE A 5 -4.303 -4.876 10.134 1.00 0.00 C ATOM 95 CG PHE A 5 -4.944 -6.241 10.217 1.00 0.00 C ATOM 96 CD1 PHE A 5 -5.091 -7.018 9.062 1.00 0.00 C ATOM 97 CD2 PHE A 5 -5.393 -6.729 11.451 1.00 0.00 C ATOM 98 CE1 PHE A 5 -5.686 -8.283 9.141 1.00 0.00 C ATOM 99 CE2 PHE A 5 -5.988 -7.994 11.529 1.00 0.00 C ATOM 100 CZ PHE A 5 -6.135 -8.771 10.374 1.00 0.00 C ATOM 0 H PHE A 5 -2.545 -3.448 10.911 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.550 -6.019 9.503 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.214 -4.444 11.131 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.931 -4.203 9.550 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.746 -6.642 8.110 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.280 -6.129 12.342 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.799 -8.883 8.250 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.334 -8.370 12.480 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.595 -9.746 10.434 1.00 0.00 H new ATOM 110 N LYS A 6 -2.483 -3.394 7.733 1.00 0.00 N ATOM 111 CA LYS A 6 -2.499 -2.900 6.325 1.00 0.00 C ATOM 112 C LYS A 6 -1.130 -3.109 5.674 1.00 0.00 C ATOM 113 O LYS A 6 -0.754 -2.408 4.757 1.00 0.00 O ATOM 114 CB LYS A 6 -2.814 -1.407 6.436 1.00 0.00 C ATOM 115 CG LYS A 6 -1.674 -0.702 7.174 1.00 0.00 C ATOM 116 CD LYS A 6 -1.747 0.804 6.909 1.00 0.00 C ATOM 117 CE LYS A 6 -1.108 1.115 5.554 1.00 0.00 C ATOM 118 NZ LYS A 6 -0.231 2.293 5.805 1.00 0.00 N ATOM 0 H LYS A 6 -2.065 -2.756 8.410 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.227 -3.429 5.710 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.941 -0.976 5.443 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.753 -1.261 6.970 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.744 -0.897 8.244 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.713 -1.094 6.840 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.785 1.136 6.918 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.231 1.349 7.700 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.533 0.266 5.184 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.865 1.339 4.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.243 2.567 4.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.807 3.087 6.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.484 2.048 6.520 1.00 0.00 H new ATOM 132 N LYS A 7 -0.380 -4.069 6.143 1.00 0.00 N ATOM 133 CA LYS A 7 0.966 -4.319 5.553 1.00 0.00 C ATOM 134 C LYS A 7 0.863 -5.299 4.380 1.00 0.00 C ATOM 135 O LYS A 7 1.120 -4.951 3.244 1.00 0.00 O ATOM 136 CB LYS A 7 1.788 -4.928 6.688 1.00 0.00 C ATOM 137 CG LYS A 7 3.137 -5.402 6.146 1.00 0.00 C ATOM 138 CD LYS A 7 4.076 -4.204 5.991 1.00 0.00 C ATOM 139 CE LYS A 7 5.505 -4.702 5.764 1.00 0.00 C ATOM 140 NZ LYS A 7 6.377 -3.642 6.342 1.00 0.00 N ATOM 0 H LYS A 7 -0.641 -4.690 6.909 1.00 0.00 H new ATOM 0 HA LYS A 7 1.419 -3.407 5.163 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.940 -4.191 7.477 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.249 -5.764 7.133 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.575 -6.135 6.823 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.001 -5.897 5.185 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.758 -3.585 5.152 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.035 -3.578 6.883 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.672 -5.661 6.254 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.709 -4.846 4.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.375 -3.911 6.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.201 -2.742 5.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.165 -3.532 7.354 1.00 0.00 H new ATOM 154 N ILE A 8 0.491 -6.520 4.646 1.00 0.00 N ATOM 155 CA ILE A 8 0.376 -7.521 3.546 1.00 0.00 C ATOM 156 C ILE A 8 -0.757 -7.127 2.586 1.00 0.00 C ATOM 157 O ILE A 8 -0.536 -6.977 1.400 1.00 0.00 O ATOM 158 CB ILE A 8 0.079 -8.850 4.254 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.399 -9.499 4.678 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.667 -9.797 3.309 1.00 0.00 C ATOM 161 CD1 ILE A 8 1.494 -9.512 6.205 1.00 0.00 C ATOM 0 H ILE A 8 0.262 -6.869 5.577 1.00 0.00 H new ATOM 0 HA ILE A 8 1.279 -7.586 2.939 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.542 -8.658 5.129 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.457 -10.516 4.291 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.239 -8.948 4.255 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.872 -10.736 3.822 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.607 -9.339 3.002 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.053 -9.991 2.429 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.434 -9.974 6.507 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.455 -8.490 6.581 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.661 -10.082 6.617 1.00 0.00 H new ATOM 173 N PRO A 9 -1.937 -6.974 3.127 1.00 0.00 N ATOM 174 CA PRO A 9 -3.112 -6.596 2.300 1.00 0.00 C ATOM 175 C PRO A 9 -2.998 -5.145 1.820 1.00 0.00 C ATOM 176 O PRO A 9 -3.853 -4.324 2.089 1.00 0.00 O ATOM 177 CB PRO A 9 -4.291 -6.763 3.255 1.00 0.00 C ATOM 178 CG PRO A 9 -3.702 -6.615 4.620 1.00 0.00 C ATOM 179 CD PRO A 9 -2.292 -7.135 4.542 1.00 0.00 C ATOM 0 HA PRO A 9 -3.208 -7.201 1.398 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.058 -6.010 3.072 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.764 -7.737 3.132 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.713 -5.572 4.935 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.281 -7.175 5.354 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.621 -6.570 5.189 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.232 -8.178 4.853 1.00 0.00 H new ATOM 187 N LYS A 10 -1.956 -4.826 1.103 1.00 0.00 N ATOM 188 CA LYS A 10 -1.798 -3.433 0.596 1.00 0.00 C ATOM 189 C LYS A 10 -3.037 -3.046 -0.223 1.00 0.00 C ATOM 190 O LYS A 10 -3.393 -1.889 -0.324 1.00 0.00 O ATOM 191 CB LYS A 10 -0.528 -3.482 -0.273 1.00 0.00 C ATOM 192 CG LYS A 10 -0.648 -2.531 -1.471 1.00 0.00 C ATOM 193 CD LYS A 10 -0.780 -1.090 -0.977 1.00 0.00 C ATOM 194 CE LYS A 10 -1.411 -0.233 -2.076 1.00 0.00 C ATOM 195 NZ LYS A 10 -0.501 0.936 -2.224 1.00 0.00 N ATOM 0 H LYS A 10 -1.207 -5.469 0.846 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.706 -2.688 1.387 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.339 -3.209 0.328 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.363 -4.500 -0.626 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.228 -2.627 -2.112 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.515 -2.799 -2.074 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.394 -1.057 -0.077 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.200 -0.694 -0.709 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.495 -0.788 -3.010 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.417 0.083 -1.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.868 1.571 -2.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.446 1.450 -1.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.448 0.606 -2.493 1.00 0.00 H new ATOM 209 N PHE A 11 -3.694 -4.013 -0.802 1.00 0.00 N ATOM 210 CA PHE A 11 -4.909 -3.715 -1.614 1.00 0.00 C ATOM 211 C PHE A 11 -6.055 -3.245 -0.712 1.00 0.00 C ATOM 212 O PHE A 11 -6.791 -2.339 -1.050 1.00 0.00 O ATOM 213 CB PHE A 11 -5.268 -5.042 -2.281 1.00 0.00 C ATOM 214 CG PHE A 11 -6.072 -4.774 -3.531 1.00 0.00 C ATOM 215 CD1 PHE A 11 -5.543 -3.962 -4.542 1.00 0.00 C ATOM 216 CD2 PHE A 11 -7.346 -5.334 -3.679 1.00 0.00 C ATOM 217 CE1 PHE A 11 -6.288 -3.712 -5.700 1.00 0.00 C ATOM 218 CE2 PHE A 11 -8.091 -5.084 -4.837 1.00 0.00 C ATOM 219 CZ PHE A 11 -7.562 -4.272 -5.847 1.00 0.00 C ATOM 0 H PHE A 11 -3.441 -5.000 -0.748 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.734 -2.921 -2.340 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.361 -5.594 -2.530 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.841 -5.664 -1.593 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.560 -3.529 -4.428 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.754 -5.959 -2.899 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.880 -3.087 -6.480 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -9.074 -5.517 -4.951 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.137 -4.078 -6.740 1.00 0.00 H new ATOM 229 N LEU A 12 -6.215 -3.859 0.429 1.00 0.00 N ATOM 230 CA LEU A 12 -7.316 -3.452 1.349 1.00 0.00 C ATOM 231 C LEU A 12 -7.434 -1.926 1.401 1.00 0.00 C ATOM 232 O LEU A 12 -8.505 -1.384 1.591 1.00 0.00 O ATOM 233 CB LEU A 12 -6.915 -4.004 2.716 1.00 0.00 C ATOM 234 CG LEU A 12 -7.910 -5.084 3.143 1.00 0.00 C ATOM 235 CD1 LEU A 12 -8.015 -6.146 2.047 1.00 0.00 C ATOM 236 CD2 LEU A 12 -7.424 -5.736 4.440 1.00 0.00 C ATOM 0 H LEU A 12 -5.631 -4.625 0.764 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.284 -3.832 1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.908 -4.420 2.671 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.896 -3.201 3.453 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.889 -4.633 3.305 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.724 -6.915 2.352 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.359 -5.682 1.122 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.037 -6.599 1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.131 -6.506 4.747 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.445 -6.187 4.276 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.349 -4.980 5.222 1.00 0.00 H new ATOM 248 N HIS A 13 -6.344 -1.229 1.234 1.00 0.00 N ATOM 249 CA HIS A 13 -6.404 0.261 1.277 1.00 0.00 C ATOM 250 C HIS A 13 -7.560 0.769 0.412 1.00 0.00 C ATOM 251 O HIS A 13 -8.194 1.758 0.722 1.00 0.00 O ATOM 252 CB HIS A 13 -5.064 0.732 0.712 1.00 0.00 C ATOM 253 CG HIS A 13 -5.116 2.214 0.468 1.00 0.00 C ATOM 254 ND1 HIS A 13 -5.179 2.752 -0.807 1.00 0.00 N ATOM 255 CD2 HIS A 13 -5.117 3.286 1.327 1.00 0.00 C ATOM 256 CE1 HIS A 13 -5.215 4.092 -0.682 1.00 0.00 C ATOM 257 NE2 HIS A 13 -5.179 4.470 0.598 1.00 0.00 N ATOM 0 H HIS A 13 -5.418 -1.624 1.070 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.573 0.637 2.286 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.260 0.495 1.409 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.845 0.207 -0.218 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.076 3.220 2.404 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.267 4.777 -1.515 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.194 5.422 0.963 1.00 0.00 H new ATOM 265 N SER A 14 -7.841 0.097 -0.673 1.00 0.00 N ATOM 266 CA SER A 14 -8.957 0.541 -1.557 1.00 0.00 C ATOM 267 C SER A 14 -10.305 0.176 -0.931 1.00 0.00 C ATOM 268 O SER A 14 -11.352 0.460 -1.478 1.00 0.00 O ATOM 269 CB SER A 14 -8.750 -0.217 -2.866 1.00 0.00 C ATOM 270 OG SER A 14 -9.430 0.461 -3.914 1.00 0.00 O ATOM 0 H SER A 14 -7.346 -0.739 -0.985 1.00 0.00 H new ATOM 0 HA SER A 14 -8.960 1.620 -1.708 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.686 -0.289 -3.094 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.126 -1.236 -2.773 1.00 0.00 H new ATOM 0 HG SER A 14 -10.320 0.731 -3.605 1.00 0.00 H new ATOM 276 N ALA A 15 -10.288 -0.449 0.214 1.00 0.00 N ATOM 277 CA ALA A 15 -11.569 -0.828 0.876 1.00 0.00 C ATOM 278 C ALA A 15 -12.279 0.425 1.394 1.00 0.00 C ATOM 279 O ALA A 15 -13.465 0.414 1.661 1.00 0.00 O ATOM 280 CB ALA A 15 -11.164 -1.734 2.039 1.00 0.00 C ATOM 0 H ALA A 15 -9.443 -0.714 0.720 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.256 -1.328 0.194 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.056 -2.056 2.577 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.638 -2.607 1.654 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.509 -1.186 2.716 1.00 0.00 H new ATOM 286 N LYS A 16 -11.560 1.504 1.539 1.00 0.00 N ATOM 287 CA LYS A 16 -12.190 2.758 2.039 1.00 0.00 C ATOM 288 C LYS A 16 -13.476 3.050 1.260 1.00 0.00 C ATOM 289 O LYS A 16 -14.412 3.622 1.782 1.00 0.00 O ATOM 290 CB LYS A 16 -11.147 3.850 1.790 1.00 0.00 C ATOM 291 CG LYS A 16 -11.389 5.016 2.749 1.00 0.00 C ATOM 292 CD LYS A 16 -11.282 6.336 1.983 1.00 0.00 C ATOM 293 CE LYS A 16 -12.406 7.275 2.422 1.00 0.00 C ATOM 294 NZ LYS A 16 -12.319 8.439 1.496 1.00 0.00 N ATOM 0 H LYS A 16 -10.563 1.571 1.333 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.467 2.693 3.091 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.144 3.449 1.934 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.207 4.196 0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -12.375 4.927 3.206 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.659 4.993 3.559 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.313 6.799 2.170 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.346 6.152 0.911 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -13.378 6.787 2.352 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.279 7.585 3.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.060 9.129 1.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.385 8.888 1.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.451 8.114 0.517 1.00 0.00 H new ATOM 308 N LYS A 17 -13.531 2.659 0.015 1.00 0.00 N ATOM 309 CA LYS A 17 -14.759 2.912 -0.794 1.00 0.00 C ATOM 310 C LYS A 17 -15.992 2.359 -0.073 1.00 0.00 C ATOM 311 O LYS A 17 -17.102 2.802 -0.291 1.00 0.00 O ATOM 312 CB LYS A 17 -14.530 2.164 -2.108 1.00 0.00 C ATOM 313 CG LYS A 17 -15.117 2.976 -3.265 1.00 0.00 C ATOM 314 CD LYS A 17 -15.385 2.051 -4.454 1.00 0.00 C ATOM 315 CE LYS A 17 -16.848 1.600 -4.433 1.00 0.00 C ATOM 316 NZ LYS A 17 -17.438 2.150 -5.686 1.00 0.00 N ATOM 0 H LYS A 17 -12.779 2.176 -0.477 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.934 3.976 -0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.464 2.003 -2.266 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -14.998 1.180 -2.065 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -16.042 3.460 -2.951 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -14.426 3.768 -3.555 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.167 2.569 -5.388 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.726 1.184 -4.409 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -16.926 0.513 -4.404 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -17.366 1.980 -3.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -18.441 1.883 -5.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -17.356 3.187 -5.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -16.929 1.765 -6.507 1.00 0.00 H new ATOM 330 N PHE A 18 -15.806 1.393 0.784 1.00 0.00 N ATOM 331 CA PHE A 18 -16.969 0.815 1.515 1.00 0.00 C ATOM 332 C PHE A 18 -17.373 1.730 2.674 1.00 0.00 C ATOM 333 O PHE A 18 -18.541 1.903 2.954 1.00 0.00 O ATOM 334 CB PHE A 18 -16.476 -0.533 2.041 1.00 0.00 C ATOM 335 CG PHE A 18 -17.618 -1.263 2.707 1.00 0.00 C ATOM 336 CD1 PHE A 18 -18.871 -1.322 2.082 1.00 0.00 C ATOM 337 CD2 PHE A 18 -17.425 -1.883 3.948 1.00 0.00 C ATOM 338 CE1 PHE A 18 -19.929 -2.000 2.700 1.00 0.00 C ATOM 339 CE2 PHE A 18 -18.483 -2.561 4.564 1.00 0.00 C ATOM 340 CZ PHE A 18 -19.735 -2.619 3.941 1.00 0.00 C ATOM 0 H PHE A 18 -14.901 0.980 1.009 1.00 0.00 H new ATOM 0 HA PHE A 18 -17.846 0.707 0.877 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.077 -1.131 1.222 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -15.663 -0.383 2.751 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -19.020 -0.845 1.125 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -16.459 -1.838 4.430 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -20.895 -2.046 2.219 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -18.333 -3.040 5.520 1.00 0.00 H new ATOM 0 HZ PHE A 18 -20.552 -3.141 4.417 1.00 0.00 H new HETATM 350 N NH2 A 19 -16.443 2.330 3.366 1.00 0.00 N TER 353 NH2 A 19