USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 194 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 PHE N :NH3+ 180:sc= -0.122 (180deg=-0.122) USER MOD Single : A 3 HIS : no HD1:sc= -0.0711 X(o=-0.071,f=-0.35) USER MOD Single : A 4 HIS : no HD1:sc= -0.156 X(o=-0.16,f=-0.41) USER MOD Single : A 11 HIS : no HD1:sc= -1.87! K(o=-1.9!,f=-0.62) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -150:sc= -1.52! USER MOD Single : A 17 HIS : no HD1:sc= -4.45! C(o=-4.5!,f=-2.2!) USER MOD Single : A 21 THR OG1 : rot 89:sc= -0.278 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -4.497 10.327 -8.478 1.00 0.00 N ATOM 2 CA PHE A 1 -3.608 11.188 -7.644 1.00 0.00 C ATOM 3 C PHE A 1 -4.390 11.765 -6.462 1.00 0.00 C ATOM 4 O PHE A 1 -3.839 12.429 -5.606 1.00 0.00 O ATOM 5 CB PHE A 1 -3.148 12.305 -8.580 1.00 0.00 C ATOM 6 CG PHE A 1 -1.672 12.150 -8.858 1.00 0.00 C ATOM 7 CD1 PHE A 1 -1.235 11.241 -9.829 1.00 0.00 C ATOM 8 CD2 PHE A 1 -0.742 12.914 -8.144 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.134 11.097 -10.085 1.00 0.00 C ATOM 10 CE2 PHE A 1 0.626 12.770 -8.400 1.00 0.00 C ATOM 11 CZ PHE A 1 1.064 11.862 -9.370 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.956 9.941 -9.277 1.00 0.00 H new ATOM 0 H2 PHE A 1 -4.865 9.545 -7.899 1.00 0.00 H new ATOM 0 H3 PHE A 1 -5.290 10.894 -8.839 1.00 0.00 H new ATOM 0 HA PHE A 1 -2.767 10.634 -7.228 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.711 12.268 -9.513 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.344 13.277 -8.128 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.953 10.652 -10.380 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.080 13.615 -7.395 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.473 10.396 -10.834 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.344 13.360 -7.849 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.120 11.751 -9.568 1.00 0.00 H new ATOM 23 N PHE A 2 -5.671 11.519 -6.408 1.00 0.00 N ATOM 24 CA PHE A 2 -6.487 12.055 -5.282 1.00 0.00 C ATOM 25 C PHE A 2 -6.034 11.433 -3.957 1.00 0.00 C ATOM 26 O PHE A 2 -6.378 11.903 -2.890 1.00 0.00 O ATOM 27 CB PHE A 2 -7.923 11.643 -5.604 1.00 0.00 C ATOM 28 CG PHE A 2 -8.849 12.808 -5.351 1.00 0.00 C ATOM 29 CD1 PHE A 2 -9.021 13.297 -4.050 1.00 0.00 C ATOM 30 CD2 PHE A 2 -9.537 13.401 -6.418 1.00 0.00 C ATOM 31 CE1 PHE A 2 -9.879 14.378 -3.816 1.00 0.00 C ATOM 32 CE2 PHE A 2 -10.395 14.482 -6.183 1.00 0.00 C ATOM 33 CZ PHE A 2 -10.567 14.970 -4.883 1.00 0.00 C ATOM 0 H PHE A 2 -6.187 10.970 -7.095 1.00 0.00 H new ATOM 0 HA PHE A 2 -6.386 13.135 -5.176 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -7.997 11.325 -6.644 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -8.215 10.792 -4.989 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -8.492 12.840 -3.227 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -9.405 13.024 -7.422 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -10.011 14.756 -2.813 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -10.924 14.940 -7.006 1.00 0.00 H new ATOM 0 HZ PHE A 2 -11.230 15.803 -4.702 1.00 0.00 H new ATOM 43 N HIS A 3 -5.265 10.380 -4.017 1.00 0.00 N ATOM 44 CA HIS A 3 -4.792 9.730 -2.760 1.00 0.00 C ATOM 45 C HIS A 3 -3.613 10.510 -2.173 1.00 0.00 C ATOM 46 O HIS A 3 -3.317 10.414 -0.998 1.00 0.00 O ATOM 47 CB HIS A 3 -4.350 8.328 -3.182 1.00 0.00 C ATOM 48 CG HIS A 3 -5.542 7.412 -3.204 1.00 0.00 C ATOM 49 ND1 HIS A 3 -6.721 7.749 -3.851 1.00 0.00 N ATOM 50 CD2 HIS A 3 -5.754 6.167 -2.665 1.00 0.00 C ATOM 51 CE1 HIS A 3 -7.581 6.727 -3.686 1.00 0.00 C ATOM 52 NE2 HIS A 3 -7.042 5.736 -2.971 1.00 0.00 N ATOM 0 H HIS A 3 -4.944 9.942 -4.880 1.00 0.00 H new ATOM 0 HA HIS A 3 -5.566 9.700 -1.993 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.886 8.363 -4.168 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.599 7.948 -2.490 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -5.031 5.607 -2.091 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -8.585 6.710 -4.083 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -7.480 4.854 -2.706 1.00 0.00 H new ATOM 60 N HIS A 4 -2.937 11.280 -2.981 1.00 0.00 N ATOM 61 CA HIS A 4 -1.777 12.065 -2.467 1.00 0.00 C ATOM 62 C HIS A 4 -2.244 13.434 -1.962 1.00 0.00 C ATOM 63 O HIS A 4 -1.586 14.068 -1.162 1.00 0.00 O ATOM 64 CB HIS A 4 -0.844 12.225 -3.668 1.00 0.00 C ATOM 65 CG HIS A 4 0.022 11.002 -3.796 1.00 0.00 C ATOM 66 ND1 HIS A 4 -0.170 9.875 -3.014 1.00 0.00 N ATOM 67 CD2 HIS A 4 1.087 10.714 -4.613 1.00 0.00 C ATOM 68 CE1 HIS A 4 0.758 8.969 -3.372 1.00 0.00 C ATOM 69 NE2 HIS A 4 1.551 9.431 -4.343 1.00 0.00 N ATOM 0 H HIS A 4 -3.137 11.400 -3.974 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.283 11.571 -1.630 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.426 12.368 -4.578 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -0.223 13.112 -3.544 1.00 0.00 H new ATOM 0 HD2 HIS A 4 1.502 11.382 -5.353 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.851 7.988 -2.929 1.00 0.00 H new ATOM 0 HE2 HIS A 4 2.329 8.947 -4.790 1.00 0.00 H new ATOM 77 N ILE A 5 -3.375 13.893 -2.424 1.00 0.00 N ATOM 78 CA ILE A 5 -3.882 15.219 -1.971 1.00 0.00 C ATOM 79 C ILE A 5 -4.296 15.152 -0.497 1.00 0.00 C ATOM 80 O ILE A 5 -4.328 16.150 0.194 1.00 0.00 O ATOM 81 CB ILE A 5 -5.094 15.501 -2.858 1.00 0.00 C ATOM 82 CG1 ILE A 5 -6.225 14.532 -2.502 1.00 0.00 C ATOM 83 CG2 ILE A 5 -4.707 15.314 -4.326 1.00 0.00 C ATOM 84 CD1 ILE A 5 -7.393 15.310 -1.895 1.00 0.00 C ATOM 0 H ILE A 5 -3.970 13.407 -3.095 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.127 16.001 -2.052 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.429 16.526 -2.698 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.554 13.998 -3.393 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.867 13.783 -1.796 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.572 15.515 -4.959 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.902 16.004 -4.581 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.371 14.290 -4.486 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.198 14.620 -1.642 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.059 15.824 -0.994 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.756 16.042 -2.616 1.00 0.00 H new ATOM 96 N PHE A 6 -4.612 13.982 -0.014 1.00 0.00 N ATOM 97 CA PHE A 6 -5.026 13.853 1.413 1.00 0.00 C ATOM 98 C PHE A 6 -4.032 12.973 2.176 1.00 0.00 C ATOM 99 O PHE A 6 -3.258 13.451 2.982 1.00 0.00 O ATOM 100 CB PHE A 6 -6.402 13.190 1.367 1.00 0.00 C ATOM 101 CG PHE A 6 -7.368 13.977 2.220 1.00 0.00 C ATOM 102 CD1 PHE A 6 -7.989 15.120 1.700 1.00 0.00 C ATOM 103 CD2 PHE A 6 -7.641 13.565 3.529 1.00 0.00 C ATOM 104 CE1 PHE A 6 -8.883 15.850 2.491 1.00 0.00 C ATOM 105 CE2 PHE A 6 -8.536 14.296 4.319 1.00 0.00 C ATOM 106 CZ PHE A 6 -9.157 15.438 3.801 1.00 0.00 C ATOM 0 H PHE A 6 -4.602 13.111 -0.544 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.053 14.816 1.923 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.762 13.145 0.339 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.335 12.163 1.727 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.778 15.437 0.690 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.162 12.684 3.929 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.362 16.732 2.091 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.747 13.978 5.329 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.847 16.001 4.411 1.00 0.00 H new ATOM 116 N ARG A 7 -4.049 11.692 1.931 1.00 0.00 N ATOM 117 CA ARG A 7 -3.105 10.784 2.644 1.00 0.00 C ATOM 118 C ARG A 7 -2.949 9.470 1.873 1.00 0.00 C ATOM 119 O ARG A 7 -3.698 9.194 0.959 1.00 0.00 O ATOM 120 CB ARG A 7 -3.753 10.533 4.006 1.00 0.00 C ATOM 121 CG ARG A 7 -4.957 9.604 3.835 1.00 0.00 C ATOM 122 CD ARG A 7 -4.511 8.152 4.015 1.00 0.00 C ATOM 123 NE ARG A 7 -5.724 7.433 4.493 1.00 0.00 N ATOM 124 CZ ARG A 7 -5.605 6.428 5.318 1.00 0.00 C ATOM 125 NH1 ARG A 7 -4.436 5.884 5.518 1.00 0.00 N ATOM 126 NH2 ARG A 7 -6.655 5.967 5.940 1.00 0.00 N ATOM 0 H ARG A 7 -4.675 11.234 1.268 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.108 11.215 2.739 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.030 10.086 4.688 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.069 11.477 4.450 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.728 9.852 4.565 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.398 9.740 2.847 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.147 7.732 3.077 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.697 8.076 4.736 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.648 7.726 4.176 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.616 6.244 5.030 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.342 5.099 6.162 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.569 6.392 5.782 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.562 5.182 6.584 1.00 0.00 H new ATOM 140 N PRO A 8 -1.972 8.703 2.276 1.00 0.00 N ATOM 141 CA PRO A 8 -1.742 7.406 1.587 1.00 0.00 C ATOM 142 C PRO A 8 -2.224 6.245 2.463 1.00 0.00 C ATOM 143 O PRO A 8 -1.780 6.073 3.581 1.00 0.00 O ATOM 144 CB PRO A 8 -0.229 7.349 1.400 1.00 0.00 C ATOM 145 CG PRO A 8 0.322 8.227 2.473 1.00 0.00 C ATOM 146 CD PRO A 8 -0.707 9.294 2.736 1.00 0.00 C ATOM 0 HA PRO A 8 -2.282 7.326 0.644 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.143 6.329 1.494 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.061 7.704 0.411 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.522 7.652 3.377 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.268 8.671 2.161 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.750 9.552 3.794 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.476 10.211 2.194 1.00 0.00 H new ATOM 154 N ILE A 9 -3.129 5.448 1.963 1.00 0.00 N ATOM 155 CA ILE A 9 -3.637 4.300 2.766 1.00 0.00 C ATOM 156 C ILE A 9 -2.566 3.212 2.869 1.00 0.00 C ATOM 157 O ILE A 9 -2.779 2.079 2.481 1.00 0.00 O ATOM 158 CB ILE A 9 -4.853 3.784 1.995 1.00 0.00 C ATOM 159 CG1 ILE A 9 -4.445 3.475 0.553 1.00 0.00 C ATOM 160 CG2 ILE A 9 -5.949 4.851 1.995 1.00 0.00 C ATOM 161 CD1 ILE A 9 -4.701 1.996 0.257 1.00 0.00 C ATOM 0 H ILE A 9 -3.538 5.542 1.033 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.894 4.590 3.785 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.228 2.878 2.472 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.012 4.099 -0.138 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.391 3.710 0.404 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.815 4.483 1.445 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.239 5.075 3.022 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.575 5.757 1.518 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.411 1.775 -0.770 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.115 1.381 0.940 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.760 1.776 0.390 1.00 0.00 H new ATOM 173 N VAL A 10 -1.416 3.544 3.387 1.00 0.00 N ATOM 174 CA VAL A 10 -0.332 2.527 3.512 1.00 0.00 C ATOM 175 C VAL A 10 -0.760 1.412 4.471 1.00 0.00 C ATOM 176 O VAL A 10 -0.501 0.248 4.238 1.00 0.00 O ATOM 177 CB VAL A 10 0.866 3.291 4.078 1.00 0.00 C ATOM 178 CG1 VAL A 10 0.510 3.853 5.455 1.00 0.00 C ATOM 179 CG2 VAL A 10 2.059 2.341 4.208 1.00 0.00 C ATOM 0 H VAL A 10 -1.179 4.475 3.729 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.099 2.053 2.558 1.00 0.00 H new ATOM 0 HB VAL A 10 1.124 4.111 3.408 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.364 4.397 5.858 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.340 4.529 5.363 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.252 3.034 6.127 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.914 2.884 4.611 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.800 1.522 4.879 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.314 1.940 3.227 1.00 0.00 H new ATOM 189 N HIS A 11 -1.411 1.758 5.548 1.00 0.00 N ATOM 190 CA HIS A 11 -1.852 0.714 6.517 1.00 0.00 C ATOM 191 C HIS A 11 -2.440 -0.482 5.776 1.00 0.00 C ATOM 192 O HIS A 11 -1.802 -1.508 5.630 1.00 0.00 O ATOM 193 CB HIS A 11 -2.914 1.395 7.382 1.00 0.00 C ATOM 194 CG HIS A 11 -3.385 0.438 8.443 1.00 0.00 C ATOM 195 ND1 HIS A 11 -3.417 0.780 9.785 1.00 0.00 N ATOM 196 CD2 HIS A 11 -3.842 -0.854 8.374 1.00 0.00 C ATOM 197 CE1 HIS A 11 -3.878 -0.286 10.464 1.00 0.00 C ATOM 198 NE2 HIS A 11 -4.154 -1.310 9.652 1.00 0.00 N ATOM 0 H HIS A 11 -1.656 2.716 5.799 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.026 0.334 7.118 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.502 2.292 7.843 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.754 1.711 6.764 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.944 -1.430 7.466 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.009 -0.311 11.536 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.515 -2.228 9.912 1.00 0.00 H new ATOM 206 N VAL A 12 -3.646 -0.370 5.303 1.00 0.00 N ATOM 207 CA VAL A 12 -4.246 -1.520 4.575 1.00 0.00 C ATOM 208 C VAL A 12 -3.297 -1.992 3.482 1.00 0.00 C ATOM 209 O VAL A 12 -3.382 -3.116 3.027 1.00 0.00 O ATOM 210 CB VAL A 12 -5.560 -1.025 3.980 1.00 0.00 C ATOM 211 CG1 VAL A 12 -6.643 -1.117 5.050 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.418 0.425 3.504 1.00 0.00 C ATOM 0 H VAL A 12 -4.237 0.457 5.386 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.423 -2.366 5.239 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.828 -1.641 3.122 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.590 -0.766 4.640 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.749 -2.153 5.373 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.365 -0.498 5.903 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.364 0.764 3.082 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.149 1.060 4.348 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.640 0.484 2.743 1.00 0.00 H new ATOM 222 N GLY A 13 -2.373 -1.159 3.073 1.00 0.00 N ATOM 223 CA GLY A 13 -1.401 -1.598 2.031 1.00 0.00 C ATOM 224 C GLY A 13 -0.938 -3.000 2.414 1.00 0.00 C ATOM 225 O GLY A 13 -0.845 -3.892 1.594 1.00 0.00 O ATOM 0 H GLY A 13 -2.252 -0.205 3.412 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.868 -1.602 1.046 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.555 -0.913 1.980 1.00 0.00 H new ATOM 229 N LYS A 14 -0.700 -3.202 3.682 1.00 0.00 N ATOM 230 CA LYS A 14 -0.302 -4.545 4.165 1.00 0.00 C ATOM 231 C LYS A 14 -1.559 -5.396 4.321 1.00 0.00 C ATOM 232 O LYS A 14 -1.539 -6.596 4.127 1.00 0.00 O ATOM 233 CB LYS A 14 0.364 -4.302 5.520 1.00 0.00 C ATOM 234 CG LYS A 14 1.568 -3.374 5.342 1.00 0.00 C ATOM 235 CD LYS A 14 2.361 -3.311 6.649 1.00 0.00 C ATOM 236 CE LYS A 14 2.492 -1.855 7.099 1.00 0.00 C ATOM 237 NZ LYS A 14 1.492 -1.698 8.191 1.00 0.00 N ATOM 0 H LYS A 14 -0.766 -2.486 4.405 1.00 0.00 H new ATOM 0 HA LYS A 14 0.372 -5.066 3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.351 -3.858 6.213 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.683 -5.249 5.955 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.205 -3.737 4.535 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.233 -2.376 5.059 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.859 -3.897 7.419 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.349 -3.749 6.508 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.500 -1.641 7.453 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.290 -1.168 6.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.522 -0.723 8.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.541 -1.902 7.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.714 -2.359 8.962 1.00 0.00 H new ATOM 251 N THR A 15 -2.667 -4.783 4.658 1.00 0.00 N ATOM 252 CA THR A 15 -3.919 -5.577 4.802 1.00 0.00 C ATOM 253 C THR A 15 -4.125 -6.419 3.543 1.00 0.00 C ATOM 254 O THR A 15 -3.746 -7.569 3.489 1.00 0.00 O ATOM 255 CB THR A 15 -5.057 -4.569 4.954 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.044 -4.036 6.272 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.383 -5.286 4.705 1.00 0.00 C ATOM 0 H THR A 15 -2.756 -3.783 4.837 1.00 0.00 H new ATOM 0 HA THR A 15 -3.878 -6.248 5.660 1.00 0.00 H new ATOM 0 HB THR A 15 -4.934 -3.756 4.238 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.957 -3.797 6.537 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.205 -4.578 4.810 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.389 -5.701 3.697 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.503 -6.091 5.430 1.00 0.00 H new ATOM 265 N ILE A 16 -4.719 -5.846 2.527 1.00 0.00 N ATOM 266 CA ILE A 16 -4.942 -6.609 1.265 1.00 0.00 C ATOM 267 C ILE A 16 -3.715 -7.448 0.953 1.00 0.00 C ATOM 268 O ILE A 16 -3.811 -8.548 0.445 1.00 0.00 O ATOM 269 CB ILE A 16 -5.143 -5.555 0.180 1.00 0.00 C ATOM 270 CG1 ILE A 16 -5.110 -6.229 -1.194 1.00 0.00 C ATOM 271 CG2 ILE A 16 -4.029 -4.508 0.257 1.00 0.00 C ATOM 272 CD1 ILE A 16 -6.047 -7.438 -1.192 1.00 0.00 C ATOM 0 H ILE A 16 -5.058 -4.884 2.518 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.797 -7.282 1.338 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.106 -5.066 0.329 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -5.414 -5.521 -1.965 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.094 -6.543 -1.432 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.179 -3.759 -0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.050 -4.026 1.234 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.063 -4.993 0.112 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.024 -7.918 -2.170 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.723 -8.148 -0.431 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.063 -7.110 -0.973 1.00 0.00 H new ATOM 284 N HIS A 17 -2.557 -6.942 1.263 1.00 0.00 N ATOM 285 CA HIS A 17 -1.330 -7.719 0.992 1.00 0.00 C ATOM 286 C HIS A 17 -1.378 -9.024 1.778 1.00 0.00 C ATOM 287 O HIS A 17 -0.987 -10.064 1.291 1.00 0.00 O ATOM 288 CB HIS A 17 -0.178 -6.819 1.459 1.00 0.00 C ATOM 289 CG HIS A 17 1.062 -7.641 1.695 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.297 -7.285 1.177 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.272 -8.798 2.399 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.187 -8.213 1.577 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.613 -9.159 2.326 1.00 0.00 N ATOM 0 H HIS A 17 -2.412 -6.027 1.690 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.213 -7.987 -0.058 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.022 -6.053 0.709 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.460 -6.301 2.376 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.510 -9.348 2.931 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.237 -8.195 1.323 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.061 -9.970 2.752 1.00 0.00 H new ATOM 301 N ARG A 18 -1.844 -8.983 2.995 1.00 0.00 N ATOM 302 CA ARG A 18 -1.898 -10.236 3.799 1.00 0.00 C ATOM 303 C ARG A 18 -2.887 -11.207 3.165 1.00 0.00 C ATOM 304 O ARG A 18 -2.746 -12.409 3.255 1.00 0.00 O ATOM 305 CB ARG A 18 -2.355 -9.786 5.186 1.00 0.00 C ATOM 306 CG ARG A 18 -3.877 -9.677 5.233 1.00 0.00 C ATOM 307 CD ARG A 18 -4.476 -11.013 5.678 1.00 0.00 C ATOM 308 NE ARG A 18 -5.456 -10.660 6.741 1.00 0.00 N ATOM 309 CZ ARG A 18 -6.679 -10.341 6.420 1.00 0.00 C ATOM 310 NH1 ARG A 18 -6.929 -9.184 5.870 1.00 0.00 N ATOM 311 NH2 ARG A 18 -7.654 -11.179 6.647 1.00 0.00 N ATOM 0 H ARG A 18 -2.187 -8.145 3.464 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.943 -10.758 3.849 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.011 -10.496 5.938 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.907 -8.823 5.429 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.174 -8.887 5.923 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.262 -9.404 4.251 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.962 -11.524 4.847 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.706 -11.684 6.058 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.171 -10.668 7.720 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.168 -8.529 5.691 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.886 -8.935 5.619 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.459 -12.084 7.076 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.610 -10.929 6.396 1.00 0.00 H new ATOM 325 N LEU A 19 -3.883 -10.686 2.516 1.00 0.00 N ATOM 326 CA LEU A 19 -4.884 -11.571 1.859 1.00 0.00 C ATOM 327 C LEU A 19 -4.193 -12.441 0.817 1.00 0.00 C ATOM 328 O LEU A 19 -4.202 -13.653 0.894 1.00 0.00 O ATOM 329 CB LEU A 19 -5.882 -10.623 1.196 1.00 0.00 C ATOM 330 CG LEU A 19 -7.199 -10.646 1.969 1.00 0.00 C ATOM 331 CD1 LEU A 19 -7.591 -9.218 2.348 1.00 0.00 C ATOM 332 CD2 LEU A 19 -8.293 -11.258 1.091 1.00 0.00 C ATOM 0 H LEU A 19 -4.050 -9.685 2.410 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.376 -12.241 2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.479 -9.611 1.174 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.050 -10.921 0.161 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.081 -11.243 2.873 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.531 -9.233 2.900 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.811 -8.780 2.971 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.711 -8.621 1.444 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.234 -11.275 1.641 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.412 -10.660 0.188 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.014 -12.276 0.818 1.00 0.00 H new ATOM 344 N VAL A 20 -3.584 -11.825 -0.148 1.00 0.00 N ATOM 345 CA VAL A 20 -2.872 -12.614 -1.200 1.00 0.00 C ATOM 346 C VAL A 20 -2.054 -13.704 -0.520 1.00 0.00 C ATOM 347 O VAL A 20 -1.848 -14.777 -1.052 1.00 0.00 O ATOM 348 CB VAL A 20 -1.933 -11.631 -1.938 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.547 -10.240 -1.969 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.582 -11.544 -1.220 1.00 0.00 C ATOM 0 H VAL A 20 -3.544 -10.812 -0.261 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.566 -13.079 -1.900 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.791 -12.000 -2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.876 -9.558 -2.491 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.504 -10.276 -2.489 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.701 -9.888 -0.949 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.068 -10.849 -1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.734 -11.192 -0.200 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.118 -12.530 -1.198 1.00 0.00 H new ATOM 360 N THR A 21 -1.567 -13.414 0.653 1.00 0.00 N ATOM 361 CA THR A 21 -0.741 -14.404 1.375 1.00 0.00 C ATOM 362 C THR A 21 -1.629 -15.364 2.166 1.00 0.00 C ATOM 363 O THR A 21 -1.632 -16.558 1.940 1.00 0.00 O ATOM 364 CB THR A 21 0.135 -13.578 2.318 1.00 0.00 C ATOM 365 OG1 THR A 21 0.220 -12.245 1.834 1.00 0.00 O ATOM 366 CG2 THR A 21 1.535 -14.187 2.387 1.00 0.00 C ATOM 0 H THR A 21 -1.709 -12.529 1.140 1.00 0.00 H new ATOM 0 HA THR A 21 -0.145 -15.015 0.697 1.00 0.00 H new ATOM 0 HB THR A 21 -0.306 -13.578 3.315 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.518 -11.715 2.203 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.156 -13.596 3.060 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.469 -15.210 2.759 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.980 -14.191 1.392 1.00 0.00 H new ATOM 374 N GLY A 22 -2.382 -14.847 3.094 1.00 0.00 N ATOM 375 CA GLY A 22 -3.275 -15.721 3.906 1.00 0.00 C ATOM 376 C GLY A 22 -2.839 -15.676 5.372 1.00 0.00 C ATOM 377 O GLY A 22 -1.797 -15.102 5.642 1.00 0.00 O ATOM 378 OXT GLY A 22 -3.555 -16.216 6.199 1.00 0.00 O ATOM 0 H GLY A 22 -2.419 -13.855 3.327 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.309 -15.389 3.813 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.234 -16.745 3.535 1.00 0.00 H new TER 382 GLY A 22