USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 hydrogens (1 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 Set 1.1: A 1 PHE N :NH3+ 173:sc= 0.439 (180deg=0.136) USER MOD Set 1.2: A 4 HIS : no HD1:sc= 1.25 K(o=1.7,f=-17!) USER MOD Single : A 3 HIS : no HD1:sc= -0.0132 X(o=-0.013,f=-0.12) USER MOD Single : A 11 HIS : no HD1:sc= -0.048 X(o=-0.048,f=0) USER MOD Single : A 15 SER OG : rot 86:sc= 1.12 USER MOD Single : A 21 THR OG1 : rot -61:sc= 1.77 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.384 3.146 15.292 1.00 0.00 N ATOM 2 CA PHE A 1 -14.941 2.138 14.277 1.00 0.00 C ATOM 3 C PHE A 1 -13.822 2.724 13.412 1.00 0.00 C ATOM 4 O PHE A 1 -12.740 2.153 13.333 1.00 0.00 O ATOM 5 CB PHE A 1 -16.143 1.733 13.403 1.00 0.00 C ATOM 6 CG PHE A 1 -17.201 1.091 14.276 1.00 0.00 C ATOM 7 CD1 PHE A 1 -17.042 -0.205 14.708 1.00 0.00 C ATOM 8 CD2 PHE A 1 -18.312 1.809 14.650 1.00 0.00 C ATOM 9 CE1 PHE A 1 -17.995 -0.783 15.513 1.00 0.00 C ATOM 10 CE2 PHE A 1 -19.266 1.230 15.454 1.00 0.00 C ATOM 11 CZ PHE A 1 -19.107 -0.065 15.886 1.00 0.00 C ATOM 0 H1 PHE A 1 -16.220 2.787 15.796 1.00 0.00 H new ATOM 0 H2 PHE A 1 -14.616 3.314 15.972 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.624 4.038 14.814 1.00 0.00 H new ATOM 0 HA PHE A 1 -14.556 1.253 14.784 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -16.553 2.608 12.899 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -15.825 1.038 12.626 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -16.169 -0.769 14.415 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -18.436 2.827 14.313 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.870 -1.801 15.852 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -20.140 1.793 15.746 1.00 0.00 H new ATOM 0 HZ PHE A 1 -19.856 -0.519 16.519 1.00 0.00 H new ATOM 23 N ILE A 2 -14.078 3.867 12.769 1.00 0.00 N ATOM 24 CA ILE A 2 -13.062 4.498 11.916 1.00 0.00 C ATOM 25 C ILE A 2 -11.875 5.020 12.738 1.00 0.00 C ATOM 26 O ILE A 2 -10.719 4.807 12.372 1.00 0.00 O ATOM 27 CB ILE A 2 -13.689 5.643 11.101 1.00 0.00 C ATOM 28 CG1 ILE A 2 -14.749 6.378 11.937 1.00 0.00 C ATOM 29 CG2 ILE A 2 -14.350 5.069 9.843 1.00 0.00 C ATOM 30 CD1 ILE A 2 -15.022 7.756 11.329 1.00 0.00 C ATOM 0 H ILE A 2 -14.964 4.369 12.820 1.00 0.00 H new ATOM 0 HA ILE A 2 -12.683 3.737 11.234 1.00 0.00 H new ATOM 0 HB ILE A 2 -12.905 6.347 10.823 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -15.669 5.795 11.969 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -14.404 6.486 12.965 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -14.795 5.878 9.264 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -13.600 4.560 9.238 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -15.126 4.360 10.131 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -15.774 8.274 11.924 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -14.101 8.339 11.321 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -15.386 7.638 10.308 1.00 0.00 H new ATOM 42 N HIS A 3 -12.166 5.687 13.855 1.00 0.00 N ATOM 43 CA HIS A 3 -11.116 6.219 14.728 1.00 0.00 C ATOM 44 C HIS A 3 -10.329 5.089 15.398 1.00 0.00 C ATOM 45 O HIS A 3 -9.117 5.190 15.584 1.00 0.00 O ATOM 46 CB HIS A 3 -11.740 7.125 15.797 1.00 0.00 C ATOM 47 CG HIS A 3 -12.269 8.374 15.149 1.00 0.00 C ATOM 48 ND1 HIS A 3 -11.461 9.215 14.401 1.00 0.00 N ATOM 49 CD2 HIS A 3 -13.518 8.946 15.137 1.00 0.00 C ATOM 50 CE1 HIS A 3 -12.224 10.237 13.972 1.00 0.00 C ATOM 51 NE2 HIS A 3 -13.487 10.122 14.394 1.00 0.00 N ATOM 0 H HIS A 3 -13.116 5.872 14.177 1.00 0.00 H new ATOM 0 HA HIS A 3 -10.424 6.798 14.116 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -12.546 6.599 16.309 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -10.996 7.381 16.551 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -14.391 8.544 15.629 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -11.860 11.050 13.362 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -14.262 10.760 14.211 1.00 0.00 H new ATOM 59 N HIS A 4 -11.033 4.014 15.757 1.00 0.00 N ATOM 60 CA HIS A 4 -10.407 2.859 16.410 1.00 0.00 C ATOM 61 C HIS A 4 -9.396 2.184 15.475 1.00 0.00 C ATOM 62 O HIS A 4 -8.280 1.859 15.882 1.00 0.00 O ATOM 63 CB HIS A 4 -11.496 1.850 16.802 1.00 0.00 C ATOM 64 CG HIS A 4 -12.516 2.527 17.676 1.00 0.00 C ATOM 65 ND1 HIS A 4 -13.562 3.266 17.147 1.00 0.00 N ATOM 66 CD2 HIS A 4 -12.662 2.594 19.040 1.00 0.00 C ATOM 67 CE1 HIS A 4 -14.285 3.742 18.177 1.00 0.00 C ATOM 68 NE2 HIS A 4 -13.780 3.361 19.354 1.00 0.00 N ATOM 0 H HIS A 4 -12.037 3.918 15.607 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.877 3.203 17.298 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -11.975 1.450 15.908 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -11.052 1.006 17.330 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -12.009 2.123 19.759 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -15.166 4.357 18.066 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -14.137 3.584 20.283 1.00 0.00 H new ATOM 76 N ILE A 5 -9.798 1.990 14.219 1.00 0.00 N ATOM 77 CA ILE A 5 -8.928 1.368 13.214 1.00 0.00 C ATOM 78 C ILE A 5 -7.701 2.244 12.938 1.00 0.00 C ATOM 79 O ILE A 5 -6.579 1.748 12.863 1.00 0.00 O ATOM 80 CB ILE A 5 -9.715 1.128 11.915 1.00 0.00 C ATOM 81 CG1 ILE A 5 -10.765 0.035 12.151 1.00 0.00 C ATOM 82 CG2 ILE A 5 -8.760 0.683 10.798 1.00 0.00 C ATOM 83 CD1 ILE A 5 -11.773 0.024 10.996 1.00 0.00 C ATOM 0 H ILE A 5 -10.720 2.254 13.871 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.581 0.410 13.602 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.207 2.054 11.618 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.279 -0.937 12.231 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.281 0.212 13.095 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.325 0.515 9.881 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.014 1.459 10.627 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.262 -0.241 11.092 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.516 -0.754 11.169 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.269 0.993 10.937 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.251 -0.174 10.060 1.00 0.00 H new ATOM 95 N PHE A 6 -7.924 3.556 12.814 1.00 0.00 N ATOM 96 CA PHE A 6 -6.829 4.503 12.571 1.00 0.00 C ATOM 97 C PHE A 6 -5.828 4.489 13.738 1.00 0.00 C ATOM 98 O PHE A 6 -4.615 4.465 13.530 1.00 0.00 O ATOM 99 CB PHE A 6 -7.401 5.918 12.384 1.00 0.00 C ATOM 100 CG PHE A 6 -6.299 6.868 11.958 1.00 0.00 C ATOM 101 CD1 PHE A 6 -5.802 7.787 12.852 1.00 0.00 C ATOM 102 CD2 PHE A 6 -5.798 6.810 10.680 1.00 0.00 C ATOM 103 CE1 PHE A 6 -4.802 8.649 12.466 1.00 0.00 C ATOM 104 CE2 PHE A 6 -4.798 7.672 10.294 1.00 0.00 C ATOM 105 CZ PHE A 6 -4.300 8.591 11.187 1.00 0.00 C ATOM 0 H PHE A 6 -8.847 3.986 12.877 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.302 4.203 11.665 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.191 5.904 11.633 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.851 6.264 13.315 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.196 7.832 13.856 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.189 6.088 9.979 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.411 9.371 13.167 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.404 7.627 9.289 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.514 9.267 10.884 1.00 0.00 H new ATOM 115 N ARG A 7 -6.357 4.499 14.963 1.00 0.00 N ATOM 116 CA ARG A 7 -5.524 4.483 16.170 1.00 0.00 C ATOM 117 C ARG A 7 -4.691 3.197 16.260 1.00 0.00 C ATOM 118 O ARG A 7 -3.519 3.234 16.643 1.00 0.00 O ATOM 119 CB ARG A 7 -6.410 4.620 17.417 1.00 0.00 C ATOM 120 CG ARG A 7 -5.531 4.688 18.671 1.00 0.00 C ATOM 121 CD ARG A 7 -6.412 4.823 19.915 1.00 0.00 C ATOM 122 NE ARG A 7 -5.568 5.007 21.102 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.039 3.976 21.751 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.286 2.757 21.353 1.00 0.00 N ATOM 125 NH2 ARG A 7 -4.271 4.180 22.787 1.00 0.00 N ATOM 0 H ARG A 7 -7.360 4.518 15.147 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.836 5.326 16.116 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.023 5.518 17.342 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.092 3.773 17.485 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.917 3.791 18.745 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.850 5.536 18.603 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.088 5.670 19.803 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.032 3.934 20.032 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.383 5.952 21.437 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.885 2.596 20.543 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.880 1.965 21.852 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.077 5.132 23.098 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.865 3.388 23.285 1.00 0.00 H new ATOM 139 N GLY A 8 -5.296 2.062 15.899 1.00 0.00 N ATOM 140 CA GLY A 8 -4.598 0.770 15.934 1.00 0.00 C ATOM 141 C GLY A 8 -3.409 0.745 14.970 1.00 0.00 C ATOM 142 O GLY A 8 -2.378 0.139 15.264 1.00 0.00 O ATOM 0 H GLY A 8 -6.263 2.009 15.580 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.250 0.572 16.948 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.294 -0.027 15.674 1.00 0.00 H new ATOM 146 N ILE A 9 -3.551 1.425 13.831 1.00 0.00 N ATOM 147 CA ILE A 9 -2.470 1.493 12.837 1.00 0.00 C ATOM 148 C ILE A 9 -1.256 2.228 13.420 1.00 0.00 C ATOM 149 O ILE A 9 -0.115 1.796 13.250 1.00 0.00 O ATOM 150 CB ILE A 9 -2.961 2.206 11.565 1.00 0.00 C ATOM 151 CG1 ILE A 9 -4.001 1.327 10.858 1.00 0.00 C ATOM 152 CG2 ILE A 9 -1.779 2.454 10.619 1.00 0.00 C ATOM 153 CD1 ILE A 9 -4.723 2.147 9.784 1.00 0.00 C ATOM 0 H ILE A 9 -4.396 1.934 13.572 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.172 0.477 12.577 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.410 3.161 11.839 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.514 0.464 10.404 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.720 0.944 11.582 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.132 2.959 9.720 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.038 3.078 11.118 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.326 1.501 10.346 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.461 1.521 9.283 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.223 2.996 10.250 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.999 2.508 9.054 1.00 0.00 H new ATOM 165 N VAL A 10 -1.520 3.339 14.113 1.00 0.00 N ATOM 166 CA VAL A 10 -0.457 4.140 14.734 1.00 0.00 C ATOM 167 C VAL A 10 0.309 3.317 15.779 1.00 0.00 C ATOM 168 O VAL A 10 1.541 3.343 15.820 1.00 0.00 O ATOM 169 CB VAL A 10 -1.071 5.385 15.392 1.00 0.00 C ATOM 170 CG1 VAL A 10 0.010 6.162 16.153 1.00 0.00 C ATOM 171 CG2 VAL A 10 -1.675 6.286 14.310 1.00 0.00 C ATOM 0 H VAL A 10 -2.460 3.706 14.259 1.00 0.00 H new ATOM 0 HA VAL A 10 0.247 4.446 13.960 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.848 5.074 16.090 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.434 7.043 16.617 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.441 5.524 16.925 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.792 6.472 15.459 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.111 7.170 14.775 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.895 6.590 13.613 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.449 5.739 13.772 1.00 0.00 H new ATOM 181 N HIS A 11 -0.427 2.574 16.610 1.00 0.00 N ATOM 182 CA HIS A 11 0.194 1.732 17.640 1.00 0.00 C ATOM 183 C HIS A 11 1.002 0.598 16.990 1.00 0.00 C ATOM 184 O HIS A 11 2.111 0.274 17.430 1.00 0.00 O ATOM 185 CB HIS A 11 -0.887 1.145 18.559 1.00 0.00 C ATOM 186 CG HIS A 11 -0.231 0.416 19.702 1.00 0.00 C ATOM 187 ND1 HIS A 11 0.076 1.043 20.899 1.00 0.00 N ATOM 188 CD2 HIS A 11 0.210 -0.877 19.833 1.00 0.00 C ATOM 189 CE1 HIS A 11 0.674 0.135 21.692 1.00 0.00 C ATOM 190 NE2 HIS A 11 0.782 -1.053 21.089 1.00 0.00 N ATOM 0 H HIS A 11 -1.446 2.537 16.592 1.00 0.00 H new ATOM 0 HA HIS A 11 0.871 2.348 18.232 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.527 1.941 18.940 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.526 0.463 17.998 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.126 -1.642 19.076 1.00 0.00 H new ATOM 0 HE1 HIS A 11 1.024 0.341 22.693 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.195 -1.905 21.468 1.00 0.00 H new ATOM 198 N ALA A 12 0.435 0.000 15.940 1.00 0.00 N ATOM 199 CA ALA A 12 1.101 -1.088 15.223 1.00 0.00 C ATOM 200 C ALA A 12 2.400 -0.598 14.572 1.00 0.00 C ATOM 201 O ALA A 12 3.437 -1.247 14.683 1.00 0.00 O ATOM 202 CB ALA A 12 0.159 -1.645 14.150 1.00 0.00 C ATOM 0 H ALA A 12 -0.481 0.250 15.569 1.00 0.00 H new ATOM 0 HA ALA A 12 1.351 -1.874 15.936 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.655 -2.455 13.616 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.748 -2.023 14.622 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.101 -0.853 13.448 1.00 0.00 H new ATOM 208 N GLY A 13 2.337 0.564 13.909 1.00 0.00 N ATOM 209 CA GLY A 13 3.521 1.140 13.257 1.00 0.00 C ATOM 210 C GLY A 13 4.604 1.482 14.277 1.00 0.00 C ATOM 211 O GLY A 13 5.783 1.204 14.061 1.00 0.00 O ATOM 0 H GLY A 13 1.487 1.120 13.810 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.916 0.434 12.527 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.237 2.039 12.710 1.00 0.00 H new ATOM 215 N ARG A 14 4.189 2.075 15.399 1.00 0.00 N ATOM 216 CA ARG A 14 5.126 2.438 16.465 1.00 0.00 C ATOM 217 C ARG A 14 5.799 1.180 17.025 1.00 0.00 C ATOM 218 O ARG A 14 7.008 1.155 17.253 1.00 0.00 O ATOM 219 CB ARG A 14 4.384 3.177 17.588 1.00 0.00 C ATOM 220 CG ARG A 14 5.386 3.643 18.652 1.00 0.00 C ATOM 221 CD ARG A 14 4.647 4.372 19.776 1.00 0.00 C ATOM 222 NE ARG A 14 4.094 5.635 19.280 1.00 0.00 N ATOM 223 CZ ARG A 14 3.462 6.485 20.081 1.00 0.00 C ATOM 224 NH1 ARG A 14 3.332 6.212 21.351 1.00 0.00 N ATOM 225 NH2 ARG A 14 2.970 7.594 19.599 1.00 0.00 N ATOM 0 H ARG A 14 3.216 2.313 15.592 1.00 0.00 H new ATOM 0 HA ARG A 14 5.891 3.095 16.052 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.848 4.034 17.180 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.640 2.520 18.039 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.927 2.787 19.055 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.127 4.305 18.202 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.846 3.742 20.163 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.329 4.565 20.604 1.00 0.00 H new ATOM 0 HE ARG A 14 4.197 5.868 18.292 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.716 5.346 21.728 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.847 6.865 21.966 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.071 7.808 18.607 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.485 8.247 20.215 1.00 0.00 H new ATOM 239 N SER A 15 4.995 0.135 17.227 1.00 0.00 N ATOM 240 CA SER A 15 5.489 -1.144 17.747 1.00 0.00 C ATOM 241 C SER A 15 6.516 -1.769 16.793 1.00 0.00 C ATOM 242 O SER A 15 7.551 -2.274 17.224 1.00 0.00 O ATOM 243 CB SER A 15 4.307 -2.100 17.938 1.00 0.00 C ATOM 244 OG SER A 15 3.304 -1.455 18.721 1.00 0.00 O ATOM 0 H SER A 15 3.993 0.149 17.038 1.00 0.00 H new ATOM 0 HA SER A 15 5.982 -0.966 18.703 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.899 -2.391 16.970 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.639 -3.014 18.431 1.00 0.00 H new ATOM 0 HG SER A 15 2.719 -0.930 18.135 1.00 0.00 H new ATOM 250 N ILE A 16 6.222 -1.712 15.492 1.00 0.00 N ATOM 251 CA ILE A 16 7.127 -2.259 14.469 1.00 0.00 C ATOM 252 C ILE A 16 8.459 -1.500 14.464 1.00 0.00 C ATOM 253 O ILE A 16 9.529 -2.107 14.402 1.00 0.00 O ATOM 254 CB ILE A 16 6.465 -2.184 13.082 1.00 0.00 C ATOM 255 CG1 ILE A 16 5.295 -3.175 13.025 1.00 0.00 C ATOM 256 CG2 ILE A 16 7.488 -2.545 11.998 1.00 0.00 C ATOM 257 CD1 ILE A 16 4.388 -2.843 11.835 1.00 0.00 C ATOM 0 H ILE A 16 5.369 -1.295 15.119 1.00 0.00 H new ATOM 0 HA ILE A 16 7.328 -3.303 14.708 1.00 0.00 H new ATOM 0 HB ILE A 16 6.100 -1.171 12.911 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.673 -4.193 12.932 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.724 -3.131 13.952 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.014 -2.490 11.018 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.322 -1.845 12.037 1.00 0.00 H new ATOM 0 HG23 ILE A 16 7.856 -3.557 12.167 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.559 -3.550 11.801 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.997 -1.832 11.946 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.961 -2.911 10.910 1.00 0.00 H new ATOM 269 N GLY A 17 8.384 -0.170 14.553 1.00 0.00 N ATOM 270 CA GLY A 17 9.585 0.675 14.578 1.00 0.00 C ATOM 271 C GLY A 17 10.424 0.422 15.833 1.00 0.00 C ATOM 272 O GLY A 17 11.651 0.486 15.794 1.00 0.00 O ATOM 0 H GLY A 17 7.506 0.347 14.609 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.187 0.479 13.691 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.293 1.725 14.540 1.00 0.00 H new ATOM 276 N ARG A 18 9.745 0.130 16.942 1.00 0.00 N ATOM 277 CA ARG A 18 10.431 -0.139 18.210 1.00 0.00 C ATOM 278 C ARG A 18 11.290 -1.405 18.130 1.00 0.00 C ATOM 279 O ARG A 18 12.429 -1.413 18.607 1.00 0.00 O ATOM 280 CB ARG A 18 9.420 -0.262 19.360 1.00 0.00 C ATOM 281 CG ARG A 18 9.289 1.094 20.064 1.00 0.00 C ATOM 282 CD ARG A 18 10.160 1.102 21.329 1.00 0.00 C ATOM 283 NE ARG A 18 11.564 0.890 20.962 1.00 0.00 N ATOM 284 CZ ARG A 18 12.536 0.819 21.866 1.00 0.00 C ATOM 285 NH1 ARG A 18 12.261 0.963 23.133 1.00 0.00 N ATOM 286 NH2 ARG A 18 13.766 0.604 21.485 1.00 0.00 N ATOM 0 H ARG A 18 8.728 0.073 16.991 1.00 0.00 H new ATOM 0 HA ARG A 18 11.091 0.706 18.407 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.451 -0.581 18.976 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.748 -1.023 20.068 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.597 1.895 19.393 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.247 1.280 20.326 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.050 2.052 21.852 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.831 0.321 22.014 1.00 0.00 H new ATOM 0 HE ARG A 18 11.804 0.793 19.975 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.300 1.130 23.430 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.007 0.908 23.826 1.00 0.00 H new ATOM 0 HH21 ARG A 18 13.981 0.491 20.494 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.512 0.549 22.178 1.00 0.00 H new ATOM 300 N PHE A 19 10.754 -2.459 17.505 1.00 0.00 N ATOM 301 CA PHE A 19 11.495 -3.720 17.351 1.00 0.00 C ATOM 302 C PHE A 19 12.755 -3.514 16.507 1.00 0.00 C ATOM 303 O PHE A 19 13.791 -4.125 16.769 1.00 0.00 O ATOM 304 CB PHE A 19 10.607 -4.790 16.700 1.00 0.00 C ATOM 305 CG PHE A 19 9.625 -5.337 17.715 1.00 0.00 C ATOM 306 CD1 PHE A 19 8.281 -5.078 17.584 1.00 0.00 C ATOM 307 CD2 PHE A 19 10.081 -6.098 18.767 1.00 0.00 C ATOM 308 CE1 PHE A 19 7.392 -5.580 18.505 1.00 0.00 C ATOM 309 CE2 PHE A 19 9.191 -6.600 19.687 1.00 0.00 C ATOM 310 CZ PHE A 19 7.846 -6.342 19.556 1.00 0.00 C ATOM 0 H PHE A 19 9.818 -2.467 17.100 1.00 0.00 H new ATOM 0 HA PHE A 19 11.791 -4.057 18.345 1.00 0.00 H new ATOM 0 HB2 PHE A 19 10.068 -4.362 15.855 1.00 0.00 H new ATOM 0 HB3 PHE A 19 11.225 -5.598 16.308 1.00 0.00 H new ATOM 0 HD1 PHE A 19 7.924 -4.481 16.758 1.00 0.00 H new ATOM 0 HD2 PHE A 19 11.137 -6.301 18.870 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.336 -5.376 18.403 1.00 0.00 H new ATOM 0 HE2 PHE A 19 9.548 -7.197 20.513 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.147 -6.738 20.278 1.00 0.00 H new ATOM 320 N LEU A 20 12.659 -2.640 15.504 1.00 0.00 N ATOM 321 CA LEU A 20 13.795 -2.340 14.628 1.00 0.00 C ATOM 322 C LEU A 20 14.946 -1.701 15.416 1.00 0.00 C ATOM 323 O LEU A 20 16.113 -1.967 15.137 1.00 0.00 O ATOM 324 CB LEU A 20 13.360 -1.401 13.495 1.00 0.00 C ATOM 325 CG LEU A 20 12.432 -2.138 12.523 1.00 0.00 C ATOM 326 CD1 LEU A 20 11.803 -1.132 11.558 1.00 0.00 C ATOM 327 CD2 LEU A 20 13.239 -3.167 11.724 1.00 0.00 C ATOM 0 H LEU A 20 11.807 -2.127 15.277 1.00 0.00 H new ATOM 0 HA LEU A 20 14.147 -3.280 14.202 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.849 -0.532 13.909 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.236 -1.031 12.963 1.00 0.00 H new ATOM 0 HG LEU A 20 11.649 -2.646 13.086 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.143 -1.655 10.866 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.229 -0.397 12.122 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.589 -0.626 10.997 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.578 -3.691 11.033 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.022 -2.658 11.162 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.691 -3.885 12.408 1.00 0.00 H new ATOM 339 N THR A 21 14.608 -0.857 16.399 1.00 0.00 N ATOM 340 CA THR A 21 15.629 -0.189 17.219 1.00 0.00 C ATOM 341 C THR A 21 16.438 -1.204 18.035 1.00 0.00 C ATOM 342 O THR A 21 17.667 -1.156 18.055 1.00 0.00 O ATOM 343 CB THR A 21 14.972 0.831 18.168 1.00 0.00 C ATOM 344 OG1 THR A 21 14.156 0.161 19.129 1.00 0.00 O ATOM 345 CG2 THR A 21 14.105 1.802 17.366 1.00 0.00 C ATOM 0 H THR A 21 13.647 -0.622 16.645 1.00 0.00 H new ATOM 0 HA THR A 21 16.308 0.331 16.543 1.00 0.00 H new ATOM 0 HB THR A 21 15.759 1.380 18.685 1.00 0.00 H new ATOM 0 HG1 THR A 21 13.444 -0.329 18.668 1.00 0.00 H new ATOM 0 HG21 THR A 21 13.643 2.521 18.042 1.00 0.00 H new ATOM 0 HG22 THR A 21 14.725 2.331 16.643 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.328 1.247 16.840 1.00 0.00 H new ATOM 353 N GLY A 22 15.741 -2.114 18.711 1.00 0.00 N ATOM 354 CA GLY A 22 16.406 -3.132 19.527 1.00 0.00 C ATOM 355 C GLY A 22 15.385 -4.005 20.252 1.00 0.00 C ATOM 356 O GLY A 22 15.367 -4.059 21.479 1.00 0.00 O ATOM 0 H GLY A 22 14.723 -2.169 18.712 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.038 -3.755 18.894 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.060 -2.650 20.254 1.00 0.00 H new HETATM 360 N NH2 A 23 14.525 -4.696 19.563 1.00 0.00 N TER 362 NH2 A 23