USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 161 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 Single : A 1 LYS N :NH3+ -110:sc= 0.0268 (180deg=-0.0277) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc=-0.00219 (180deg=-0.0682) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.136 -0.583 -4.696 1.00 0.00 N ATOM 2 CA LYS A 1 -11.267 -0.700 -3.228 1.00 0.00 C ATOM 3 C LYS A 1 -9.898 -0.838 -2.581 1.00 0.00 C ATOM 4 O LYS A 1 -9.003 -1.468 -3.145 1.00 0.00 O ATOM 5 CB LYS A 1 -12.136 -1.905 -2.860 1.00 0.00 C ATOM 6 CG LYS A 1 -13.609 -1.727 -3.187 1.00 0.00 C ATOM 7 CD LYS A 1 -14.400 -2.983 -2.864 1.00 0.00 C ATOM 8 CE LYS A 1 -15.888 -2.787 -3.100 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.203 -2.473 -4.520 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 -11.383 0.383 -4.991 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.156 -0.790 -4.975 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.777 -1.260 -5.157 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.745 0.207 -2.857 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.761 -2.784 -3.385 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.032 -2.102 -1.793 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.010 -0.886 -2.622 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.723 -1.484 -4.244 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.040 -3.808 -3.479 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.230 -3.262 -1.824 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.422 -3.690 -2.804 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.250 -1.980 -2.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.234 -2.482 -4.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.830 -1.532 -4.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.765 -3.185 -5.138 1.00 0.00 H new ATOM 25 N TRP A 2 -9.748 -0.238 -1.402 1.00 0.00 N ATOM 26 CA TRP A 2 -8.515 -0.321 -0.617 1.00 0.00 C ATOM 27 C TRP A 2 -7.314 0.167 -1.414 1.00 0.00 C ATOM 28 O TRP A 2 -6.228 -0.408 -1.340 1.00 0.00 O ATOM 29 CB TRP A 2 -8.281 -1.757 -0.128 1.00 0.00 C ATOM 30 CG TRP A 2 -9.452 -2.333 0.611 1.00 0.00 C ATOM 31 CD1 TRP A 2 -9.947 -1.921 1.815 1.00 0.00 C ATOM 32 CD2 TRP A 2 -10.270 -3.434 0.196 1.00 0.00 C ATOM 33 NE1 TRP A 2 -11.027 -2.694 2.169 1.00 0.00 N ATOM 34 CE2 TRP A 2 -11.245 -3.629 1.192 1.00 0.00 C ATOM 35 CE3 TRP A 2 -10.275 -4.273 -0.923 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -12.212 -4.627 1.097 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -11.238 -5.261 -1.008 1.00 0.00 C ATOM 38 CH2 TRP A 2 -12.192 -5.426 -0.002 1.00 0.00 C ATOM 0 H TRP A 2 -10.479 0.321 -0.962 1.00 0.00 H new ATOM 0 HA TRP A 2 -8.631 0.331 0.249 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -8.053 -2.392 -0.984 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -7.407 -1.773 0.523 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -9.548 -1.107 2.403 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -11.577 -2.588 3.021 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -9.541 -4.151 -1.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -12.953 -4.761 1.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.253 -5.916 -1.867 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.931 -6.207 -0.100 1.00 0.00 H new ATOM 49 N ALA A 3 -7.506 1.247 -2.162 1.00 0.00 N ATOM 50 CA ALA A 3 -6.437 1.803 -2.976 1.00 0.00 C ATOM 51 C ALA A 3 -5.414 2.526 -2.111 1.00 0.00 C ATOM 52 O ALA A 3 -4.324 2.854 -2.569 1.00 0.00 O ATOM 53 CB ALA A 3 -6.986 2.727 -4.048 1.00 0.00 C ATOM 0 H ALA A 3 -8.390 1.752 -2.220 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.935 0.974 -3.475 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.163 3.127 -4.640 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.663 2.170 -4.697 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.527 3.548 -3.578 1.00 0.00 H new ATOM 59 N VAL A 4 -5.763 2.774 -0.855 1.00 0.00 N ATOM 60 CA VAL A 4 -4.822 3.324 0.090 1.00 0.00 C ATOM 61 C VAL A 4 -3.721 2.303 0.357 1.00 0.00 C ATOM 62 O VAL A 4 -2.556 2.653 0.567 1.00 0.00 O ATOM 63 CB VAL A 4 -5.519 3.704 1.409 1.00 0.00 C ATOM 64 CG1 VAL A 4 -4.564 4.425 2.319 1.00 0.00 C ATOM 65 CG2 VAL A 4 -6.740 4.564 1.152 1.00 0.00 C ATOM 0 H VAL A 4 -6.693 2.600 -0.475 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.390 4.230 -0.335 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.844 2.783 1.893 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.073 4.686 3.247 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.715 3.779 2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.211 5.333 1.830 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.213 4.818 2.101 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.440 5.478 0.640 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.447 4.015 0.530 1.00 0.00 H new ATOM 75 N ARG A 5 -4.099 1.027 0.303 1.00 0.00 N ATOM 76 CA ARG A 5 -3.143 -0.067 0.426 1.00 0.00 C ATOM 77 C ARG A 5 -2.227 -0.118 -0.794 1.00 0.00 C ATOM 78 O ARG A 5 -1.166 -0.735 -0.757 1.00 0.00 O ATOM 79 CB ARG A 5 -3.866 -1.406 0.594 1.00 0.00 C ATOM 80 CG ARG A 5 -4.637 -1.527 1.898 1.00 0.00 C ATOM 81 CD ARG A 5 -3.707 -1.504 3.102 1.00 0.00 C ATOM 82 NE ARG A 5 -4.441 -1.659 4.356 1.00 0.00 N ATOM 83 CZ ARG A 5 -3.875 -1.639 5.562 1.00 0.00 C ATOM 84 NH1 ARG A 5 -2.560 -1.499 5.683 1.00 0.00 N1+ ATOM 85 NH2 ARG A 5 -4.623 -1.765 6.649 1.00 0.00 N ATOM 0 H ARG A 5 -5.065 0.727 0.174 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.537 0.114 1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.555 -1.543 -0.239 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.135 -2.213 0.539 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.353 -0.709 1.975 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.210 -2.454 1.898 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.972 -2.304 3.009 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.155 -0.564 3.117 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.451 -1.791 4.305 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.978 -1.406 4.850 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.132 -1.484 6.609 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.633 -1.877 6.563 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.188 -1.750 7.572 1.00 0.00 H new ATOM 99 N ILE A 6 -2.653 0.526 -1.874 1.00 0.00 N ATOM 100 CA ILE A 6 -1.851 0.626 -3.092 1.00 0.00 C ATOM 101 C ILE A 6 -0.693 1.598 -2.860 1.00 0.00 C ATOM 102 O ILE A 6 0.426 1.379 -3.321 1.00 0.00 O ATOM 103 CB ILE A 6 -2.713 1.094 -4.298 1.00 0.00 C ATOM 104 CG1 ILE A 6 -3.550 -0.053 -4.894 1.00 0.00 C ATOM 105 CG2 ILE A 6 -1.838 1.703 -5.386 1.00 0.00 C ATOM 106 CD1 ILE A 6 -4.191 -0.984 -3.885 1.00 0.00 C ATOM 0 H ILE A 6 -3.558 0.992 -1.933 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.457 -0.362 -3.330 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.399 1.851 -3.917 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.335 0.378 -5.515 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.911 -0.642 -5.552 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.464 2.023 -6.219 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.302 2.563 -4.983 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.121 0.960 -5.735 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.757 -1.755 -4.409 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.416 -1.452 -3.278 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.862 -0.416 -3.241 1.00 0.00 H new ATOM 118 N ILE A 7 -0.965 2.668 -2.123 1.00 0.00 N ATOM 119 CA ILE A 7 0.088 3.580 -1.695 1.00 0.00 C ATOM 120 C ILE A 7 1.036 2.837 -0.764 1.00 0.00 C ATOM 121 O ILE A 7 2.255 2.954 -0.870 1.00 0.00 O ATOM 122 CB ILE A 7 -0.479 4.842 -0.985 1.00 0.00 C ATOM 123 CG1 ILE A 7 -1.085 5.821 -2.001 1.00 0.00 C ATOM 124 CG2 ILE A 7 0.601 5.545 -0.171 1.00 0.00 C ATOM 125 CD1 ILE A 7 -2.348 5.331 -2.673 1.00 0.00 C ATOM 0 H ILE A 7 -1.901 2.925 -1.810 1.00 0.00 H new ATOM 0 HA ILE A 7 0.620 3.926 -2.581 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.266 4.509 -0.308 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.300 6.762 -1.495 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.341 6.035 -2.768 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.177 6.424 0.314 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.987 4.863 0.586 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.412 5.852 -0.831 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.704 6.087 -3.373 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.138 4.407 -3.212 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.113 5.146 -1.919 1.00 0.00 H new ATOM 137 N ARG A 8 0.459 2.035 0.121 1.00 0.00 N ATOM 138 CA ARG A 8 1.240 1.189 1.015 1.00 0.00 C ATOM 139 C ARG A 8 1.984 0.121 0.223 1.00 0.00 C ATOM 140 O ARG A 8 2.986 -0.412 0.683 1.00 0.00 O ATOM 141 CB ARG A 8 0.336 0.535 2.058 1.00 0.00 C ATOM 142 CG ARG A 8 -0.374 1.533 2.955 1.00 0.00 C ATOM 143 CD ARG A 8 0.615 2.363 3.758 1.00 0.00 C ATOM 144 NE ARG A 8 -0.051 3.413 4.525 1.00 0.00 N ATOM 145 CZ ARG A 8 0.568 4.487 5.013 1.00 0.00 C ATOM 146 NH1 ARG A 8 1.879 4.633 4.856 1.00 0.00 N1+ ATOM 147 NH2 ARG A 8 -0.125 5.410 5.666 1.00 0.00 N ATOM 0 H ARG A 8 -0.551 1.952 0.239 1.00 0.00 H new ATOM 0 HA ARG A 8 1.969 1.815 1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.408 -0.078 1.549 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.933 -0.136 2.676 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.995 2.192 2.348 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.041 1.003 3.634 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.168 1.713 4.436 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.343 2.813 3.083 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.052 3.318 4.698 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.416 3.921 4.360 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.349 5.457 5.231 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.131 5.297 5.794 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.348 6.233 6.040 1.00 0.00 H new ATOM 161 N LYS A 9 1.485 -0.178 -0.970 1.00 0.00 N ATOM 162 CA LYS A 9 2.130 -1.126 -1.866 1.00 0.00 C ATOM 163 C LYS A 9 3.446 -0.553 -2.358 1.00 0.00 C ATOM 164 O LYS A 9 4.441 -1.263 -2.496 1.00 0.00 O ATOM 165 CB LYS A 9 1.227 -1.429 -3.055 1.00 0.00 C ATOM 166 CG LYS A 9 1.650 -2.652 -3.831 1.00 0.00 C ATOM 167 CD LYS A 9 1.561 -3.897 -2.977 1.00 0.00 C ATOM 168 CE LYS A 9 1.924 -5.139 -3.768 1.00 0.00 C ATOM 169 NZ LYS A 9 1.843 -6.368 -2.941 1.00 0.00 N1+ ATOM 0 H LYS A 9 0.626 0.228 -1.341 1.00 0.00 H new ATOM 0 HA LYS A 9 2.318 -2.051 -1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.206 -1.568 -2.700 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.218 -0.568 -3.724 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.017 -2.765 -4.711 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.672 -2.524 -4.188 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.229 -3.801 -2.121 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.550 -3.998 -2.583 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.255 -5.233 -4.623 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.934 -5.034 -4.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.099 -7.193 -3.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.500 -6.291 -2.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.873 -6.483 -2.584 1.00 0.00 H new ATOM 183 N PHE A 10 3.438 0.745 -2.617 1.00 0.00 N ATOM 184 CA PHE A 10 4.635 1.461 -3.030 1.00 0.00 C ATOM 185 C PHE A 10 5.638 1.468 -1.887 1.00 0.00 C ATOM 186 O PHE A 10 6.853 1.442 -2.089 1.00 0.00 O ATOM 187 CB PHE A 10 4.277 2.895 -3.422 1.00 0.00 C ATOM 188 CG PHE A 10 3.247 2.993 -4.513 1.00 0.00 C ATOM 189 CD1 PHE A 10 3.033 1.940 -5.388 1.00 0.00 C ATOM 190 CD2 PHE A 10 2.502 4.148 -4.664 1.00 0.00 C ATOM 191 CE1 PHE A 10 2.092 2.038 -6.395 1.00 0.00 C ATOM 192 CE2 PHE A 10 1.557 4.253 -5.667 1.00 0.00 C ATOM 193 CZ PHE A 10 1.353 3.198 -6.534 1.00 0.00 C ATOM 0 H PHE A 10 2.605 1.330 -2.547 1.00 0.00 H new ATOM 0 HA PHE A 10 5.075 0.962 -3.893 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.909 3.420 -2.541 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.182 3.409 -3.744 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.608 1.032 -5.282 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.660 4.977 -3.991 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.934 1.211 -7.071 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.979 5.159 -5.772 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.617 3.279 -7.320 1.00 0.00 H new ATOM 203 N ILE A 11 5.096 1.491 -0.683 1.00 0.00 N ATOM 204 CA ILE A 11 5.890 1.438 0.541 1.00 0.00 C ATOM 205 C ILE A 11 6.401 0.024 0.763 1.00 0.00 C ATOM 206 O ILE A 11 7.480 -0.184 1.315 1.00 0.00 O ATOM 207 CB ILE A 11 5.080 1.940 1.765 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.041 3.473 1.791 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.685 1.427 3.057 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.805 4.104 0.440 1.00 0.00 C ATOM 0 H ILE A 11 4.090 1.547 -0.521 1.00 0.00 H new ATOM 0 HA ILE A 11 6.744 2.106 0.428 1.00 0.00 H new ATOM 0 HB ILE A 11 4.064 1.557 1.674 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.254 3.795 2.473 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.984 3.843 2.194 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.101 1.791 3.902 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.678 0.337 3.054 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.711 1.783 3.145 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.791 5.189 0.543 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.605 3.814 -0.242 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.849 3.765 0.042 1.00 0.00 H new ATOM 222 N LYS A 12 5.637 -0.942 0.279 1.00 0.00 N ATOM 223 CA LYS A 12 6.091 -2.326 0.257 1.00 0.00 C ATOM 224 C LYS A 12 7.183 -2.482 -0.797 1.00 0.00 C ATOM 225 O LYS A 12 7.838 -3.519 -0.895 1.00 0.00 O ATOM 226 CB LYS A 12 4.928 -3.281 -0.014 1.00 0.00 C ATOM 227 CG LYS A 12 3.922 -3.333 1.124 1.00 0.00 C ATOM 228 CD LYS A 12 2.787 -4.298 0.835 1.00 0.00 C ATOM 229 CE LYS A 12 1.817 -4.373 2.003 1.00 0.00 C ATOM 230 NZ LYS A 12 0.707 -5.324 1.745 1.00 0.00 N1+ ATOM 0 H LYS A 12 4.703 -0.796 -0.103 1.00 0.00 H new ATOM 0 HA LYS A 12 6.500 -2.582 1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.419 -2.974 -0.927 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.321 -4.282 -0.190 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.428 -3.633 2.042 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.516 -2.336 1.295 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.256 -3.980 -0.062 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.192 -5.289 0.631 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.354 -4.678 2.901 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.407 -3.382 2.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.069 -5.344 2.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.178 -5.020 0.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.095 -6.275 1.585 1.00 0.00 H new ATOM 244 N GLY A 13 7.357 -1.430 -1.590 1.00 0.00 N ATOM 245 CA GLY A 13 8.467 -1.353 -2.510 1.00 0.00 C ATOM 246 C GLY A 13 9.686 -0.739 -1.851 1.00 0.00 C ATOM 247 O GLY A 13 10.816 -1.113 -2.161 1.00 0.00 O ATOM 0 H GLY A 13 6.737 -0.620 -1.608 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.711 -2.351 -2.873 1.00 0.00 H new ATOM 0 HA3 GLY A 13 8.182 -0.759 -3.378 1.00 0.00 H new ATOM 251 N PHE A 14 9.466 0.222 -0.949 1.00 0.00 N ATOM 252 CA PHE A 14 10.536 0.785 -0.166 1.00 0.00 C ATOM 253 C PHE A 14 11.065 -0.240 0.829 1.00 0.00 C ATOM 254 O PHE A 14 12.216 -0.670 0.736 1.00 0.00 O ATOM 255 CB PHE A 14 10.015 1.991 0.594 1.00 0.00 C ATOM 256 CG PHE A 14 9.558 3.129 -0.264 1.00 0.00 C ATOM 257 CD1 PHE A 14 8.404 3.811 0.060 1.00 0.00 C ATOM 258 CD2 PHE A 14 10.275 3.519 -1.382 1.00 0.00 C ATOM 259 CE1 PHE A 14 7.965 4.868 -0.714 1.00 0.00 C ATOM 260 CE2 PHE A 14 9.843 4.575 -2.162 1.00 0.00 C ATOM 261 CZ PHE A 14 8.686 5.250 -1.828 1.00 0.00 C ATOM 0 H PHE A 14 8.547 0.619 -0.753 1.00 0.00 H new ATOM 0 HA PHE A 14 11.345 1.080 -0.834 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.184 1.674 1.224 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.800 2.350 1.259 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.836 3.515 0.930 1.00 0.00 H new ATOM 0 HD2 PHE A 14 11.180 2.993 -1.647 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.060 5.394 -0.448 1.00 0.00 H new ATOM 0 HE2 PHE A 14 10.410 4.872 -3.032 1.00 0.00 H new ATOM 0 HZ PHE A 14 8.346 6.075 -2.436 1.00 0.00 H new ATOM 271 N ILE A 15 10.190 -0.619 1.767 1.00 0.00 N ATOM 272 CA ILE A 15 10.497 -1.572 2.846 1.00 0.00 C ATOM 273 C ILE A 15 11.904 -1.387 3.405 1.00 0.00 C ATOM 274 O ILE A 15 12.708 -2.321 3.440 1.00 0.00 O ATOM 275 CB ILE A 15 10.278 -3.056 2.440 1.00 0.00 C ATOM 276 CG1 ILE A 15 10.969 -3.401 1.114 1.00 0.00 C ATOM 277 CG2 ILE A 15 8.791 -3.357 2.357 1.00 0.00 C ATOM 278 CD1 ILE A 15 10.819 -4.851 0.703 1.00 0.00 C ATOM 0 H ILE A 15 9.233 -0.268 1.801 1.00 0.00 H new ATOM 0 HA ILE A 15 9.779 -1.339 3.632 1.00 0.00 H new ATOM 0 HB ILE A 15 10.732 -3.679 3.210 1.00 0.00 H new ATOM 0 HG12 ILE A 15 10.561 -2.766 0.327 1.00 0.00 H new ATOM 0 HG13 ILE A 15 12.030 -3.165 1.196 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.646 -4.399 2.072 1.00 0.00 H new ATOM 0 HG22 ILE A 15 8.329 -3.179 3.328 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.330 -2.709 1.611 1.00 0.00 H new ATOM 0 HD11 ILE A 15 11.334 -5.016 -0.243 1.00 0.00 H new ATOM 0 HD12 ILE A 15 11.253 -5.493 1.469 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.762 -5.089 0.587 1.00 0.00 H new ATOM 290 N SER A 16 12.193 -0.177 3.848 1.00 0.00 N ATOM 291 CA SER A 16 13.491 0.134 4.412 1.00 0.00 C ATOM 292 C SER A 16 13.378 0.266 5.927 1.00 0.00 C ATOM 293 O SER A 16 13.003 1.356 6.403 1.00 0.00 O ATOM 294 CB SER A 16 14.039 1.425 3.794 1.00 0.00 C ATOM 295 OG SER A 16 15.384 1.658 4.185 1.00 0.00 O ATOM 296 OXT SER A 16 13.648 -0.732 6.634 1.00 0.00 O ATOM 0 H SER A 16 11.542 0.608 3.827 1.00 0.00 H new ATOM 0 HA SER A 16 14.185 -0.675 4.184 1.00 0.00 H new ATOM 0 HB2 SER A 16 13.980 1.363 2.707 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.419 2.268 4.099 1.00 0.00 H new ATOM 0 HG SER A 16 15.705 2.487 3.774 1.00 0.00 H new TER 302 SER A 16