USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 170 hydrogens (5 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 15 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0473 X(o=-0.047,f=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.701) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1B -13.146 -2.772 -1.853 1.00 0.00 C HETATM 2 O ACE A 1B -13.081 -3.986 -1.668 1.00 0.00 O HETATM 3 CH3 ACE A 1B -12.478 -2.189 -3.111 1.00 0.00 C HETATM 0 H1 ACE A 1B -13.229 -1.690 -3.723 1.00 0.00 H new HETATM 0 H2 ACE A 1B -11.713 -1.470 -2.817 1.00 0.00 H new HETATM 0 H3 ACE A 1B -12.018 -2.994 -3.685 1.00 0.00 H new ATOM 7 N GLU A 1 -13.798 -2.037 -0.931 1.00 0.00 N ATOM 8 CA GLU A 1 -14.133 -0.593 -1.071 1.00 0.00 C ATOM 9 C GLU A 1 -12.911 0.349 -0.788 1.00 0.00 C ATOM 10 O GLU A 1 -11.750 -0.033 -0.964 1.00 0.00 O ATOM 11 CB GLU A 1 -15.377 -0.338 -0.151 1.00 0.00 C ATOM 12 CG GLU A 1 -16.738 -0.934 -0.570 1.00 0.00 C ATOM 13 CD GLU A 1 -16.940 -2.426 -0.285 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.889 -3.295 -1.155 1.00 0.00 O ATOM 15 OE2 GLU A 1 -17.182 -2.673 1.042 1.00 0.00 O ATOM 0 H GLU A 1 -14.116 -2.433 -0.046 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.385 -0.346 -2.102 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.139 -0.721 0.842 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.503 0.740 -0.055 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.526 -0.378 -0.062 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.870 -0.769 -1.639 1.00 0.00 H new ATOM 23 N SER A 2 -13.179 1.596 -0.352 1.00 0.00 N ATOM 24 CA SER A 2 -12.143 2.618 -0.025 1.00 0.00 C ATOM 25 C SER A 2 -11.081 2.152 0.990 1.00 0.00 C ATOM 26 O SER A 2 -9.889 2.374 0.779 1.00 0.00 O ATOM 27 CB SER A 2 -12.842 3.900 0.438 1.00 0.00 C ATOM 28 OG SER A 2 -11.965 5.020 0.396 1.00 0.00 O ATOM 0 H SER A 2 -14.131 1.934 -0.213 1.00 0.00 H new ATOM 0 HA SER A 2 -11.575 2.803 -0.937 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.708 4.092 -0.195 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.213 3.766 1.454 1.00 0.00 H new ATOM 0 HG SER A 2 -12.443 5.821 0.696 1.00 0.00 H new ATOM 34 N ALA A 3 -11.546 1.519 2.081 1.00 0.00 N ATOM 35 CA ALA A 3 -10.642 0.951 3.120 1.00 0.00 C ATOM 36 C ALA A 3 -9.937 -0.419 2.832 1.00 0.00 C ATOM 37 O ALA A 3 -9.349 -1.069 3.701 1.00 0.00 O ATOM 38 CB ALA A 3 -11.395 0.930 4.448 1.00 0.00 C ATOM 0 H ALA A 3 -12.538 1.383 2.274 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.782 1.621 3.135 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.751 0.517 5.225 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.684 1.946 4.718 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.288 0.312 4.350 1.00 0.00 H new ATOM 44 N LYS A 4 -10.040 -0.797 1.567 1.00 0.00 N ATOM 45 CA LYS A 4 -9.455 -1.980 0.906 1.00 0.00 C ATOM 46 C LYS A 4 -8.958 -1.659 -0.566 1.00 0.00 C ATOM 47 O LYS A 4 -8.779 -2.543 -1.408 1.00 0.00 O ATOM 48 CB LYS A 4 -10.414 -3.196 0.931 1.00 0.00 C ATOM 49 CG LYS A 4 -10.692 -3.834 2.309 1.00 0.00 C ATOM 50 CD LYS A 4 -11.622 -5.063 2.219 1.00 0.00 C ATOM 51 CE LYS A 4 -11.907 -5.761 3.564 1.00 0.00 C ATOM 52 NZ LYS A 4 -12.770 -4.970 4.463 1.00 0.00 N ATOM 0 H LYS A 4 -10.583 -0.240 0.907 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.575 -2.254 1.487 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.367 -2.886 0.501 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.004 -3.965 0.277 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.747 -4.131 2.765 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.143 -3.090 2.965 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.570 -4.752 1.780 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.177 -5.788 1.537 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.380 -6.724 3.372 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.962 -5.965 4.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.923 -5.495 5.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.311 -4.061 4.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.686 -4.796 4.001 1.00 0.00 H new ATOM 65 N HIS A 5 -8.744 -0.362 -0.829 1.00 0.00 N ATOM 66 CA HIS A 5 -8.227 0.254 -2.069 1.00 0.00 C ATOM 67 C HIS A 5 -7.087 1.203 -1.601 1.00 0.00 C ATOM 68 O HIS A 5 -6.002 1.153 -2.184 1.00 0.00 O ATOM 69 CB HIS A 5 -9.331 0.900 -2.934 1.00 0.00 C ATOM 70 CG HIS A 5 -8.824 1.280 -4.319 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.647 2.586 -4.763 1.00 0.00 N ATOM 72 CD2 HIS A 5 -8.482 0.357 -5.321 1.00 0.00 C ATOM 73 CE1 HIS A 5 -8.210 2.314 -6.037 1.00 0.00 C ATOM 74 NE2 HIS A 5 -8.083 1.020 -6.463 1.00 0.00 N ATOM 0 H HIS A 5 -8.944 0.347 -0.123 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.828 -0.482 -2.767 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.167 0.207 -3.032 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.711 1.789 -2.431 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.525 -0.717 -5.213 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.965 3.126 -6.706 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.781 0.652 -7.365 1.00 0.00 H new ATOM 82 N MET A 6 -7.316 2.084 -0.592 1.00 0.00 N ATOM 83 CA MET A 6 -6.289 2.977 -0.014 1.00 0.00 C ATOM 84 C MET A 6 -5.362 2.047 0.803 1.00 0.00 C ATOM 85 O MET A 6 -4.163 2.098 0.564 1.00 0.00 O ATOM 86 CB MET A 6 -6.867 4.161 0.806 1.00 0.00 C ATOM 87 CG MET A 6 -8.020 4.924 0.128 1.00 0.00 C ATOM 88 SD MET A 6 -7.907 6.706 0.440 1.00 0.00 S ATOM 89 CE MET A 6 -6.741 7.225 -0.837 1.00 0.00 C ATOM 0 H MET A 6 -8.231 2.192 -0.155 1.00 0.00 H new ATOM 0 HA MET A 6 -5.739 3.498 -0.798 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.218 3.781 1.765 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.061 4.864 1.017 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.999 4.739 -0.946 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.974 4.548 0.498 1.00 0.00 H new ATOM 0 HE1 MET A 6 -6.577 8.300 -0.765 1.00 0.00 H new ATOM 0 HE2 MET A 6 -5.794 6.703 -0.699 1.00 0.00 H new ATOM 0 HE3 MET A 6 -7.147 6.985 -1.820 1.00 0.00 H new ATOM 99 N PHE A 7 -5.889 1.193 1.711 1.00 0.00 N ATOM 100 CA PHE A 7 -5.095 0.211 2.488 1.00 0.00 C ATOM 101 C PHE A 7 -4.379 -0.823 1.563 1.00 0.00 C ATOM 102 O PHE A 7 -3.283 -1.271 1.905 1.00 0.00 O ATOM 103 CB PHE A 7 -6.034 -0.491 3.494 1.00 0.00 C ATOM 104 CG PHE A 7 -6.184 0.237 4.831 1.00 0.00 C ATOM 105 CD1 PHE A 7 -7.172 1.213 4.994 1.00 0.00 C ATOM 106 CD2 PHE A 7 -5.315 -0.048 5.887 1.00 0.00 C ATOM 107 CE1 PHE A 7 -7.289 1.897 6.198 1.00 0.00 C ATOM 108 CE2 PHE A 7 -5.432 0.639 7.092 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.419 1.611 7.249 1.00 0.00 C ATOM 0 H PHE A 7 -6.885 1.165 1.927 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.305 0.735 3.025 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.019 -0.598 3.040 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.659 -1.497 3.682 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.847 1.436 4.181 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.551 -0.802 5.768 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.054 2.650 6.319 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.757 0.419 7.906 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.510 2.142 8.185 1.00 0.00 H new ATOM 119 N ASP A 8 -5.000 -1.199 0.416 1.00 0.00 N ATOM 120 CA ASP A 8 -4.392 -2.129 -0.583 1.00 0.00 C ATOM 121 C ASP A 8 -3.127 -1.455 -1.197 1.00 0.00 C ATOM 122 O ASP A 8 -2.062 -2.078 -1.228 1.00 0.00 O ATOM 123 CB ASP A 8 -5.435 -2.467 -1.674 1.00 0.00 C ATOM 124 CG ASP A 8 -5.058 -3.628 -2.603 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.521 -3.471 -3.698 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.386 -4.849 -2.069 1.00 0.00 O ATOM 0 H ASP A 8 -5.930 -0.871 0.154 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.091 -3.060 -0.103 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.381 -2.705 -1.188 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.603 -1.577 -2.281 1.00 0.00 H new ATOM 132 N ARG A 9 -3.273 -0.186 -1.666 1.00 0.00 N ATOM 133 CA ARG A 9 -2.147 0.607 -2.219 1.00 0.00 C ATOM 134 C ARG A 9 -1.102 0.883 -1.114 1.00 0.00 C ATOM 135 O ARG A 9 0.041 0.459 -1.271 1.00 0.00 O ATOM 136 CB ARG A 9 -2.575 1.914 -2.934 1.00 0.00 C ATOM 137 CG ARG A 9 -2.863 1.787 -4.449 1.00 0.00 C ATOM 138 CD ARG A 9 -4.245 1.215 -4.833 1.00 0.00 C ATOM 139 NE ARG A 9 -4.382 0.975 -6.293 1.00 0.00 N ATOM 140 CZ ARG A 9 -4.663 1.918 -7.216 1.00 0.00 C ATOM 141 NH1 ARG A 9 -4.844 3.207 -6.934 1.00 0.00 N ATOM 142 NH2 ARG A 9 -4.766 1.541 -8.477 1.00 0.00 N ATOM 0 H ARG A 9 -4.165 0.309 -1.671 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.698 -0.003 -3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.470 2.298 -2.444 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.790 2.657 -2.793 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.763 2.774 -4.901 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.095 1.154 -4.892 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.407 0.279 -4.299 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.023 1.906 -4.508 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.253 0.019 -6.625 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.772 3.533 -5.970 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.054 3.868 -7.682 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.634 0.561 -8.729 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.978 2.229 -9.199 1.00 0.00 H new ATOM 155 N ILE A 10 -1.487 1.526 0.005 1.00 0.00 N ATOM 156 CA ILE A 10 -0.595 1.804 1.180 1.00 0.00 C ATOM 157 C ILE A 10 0.266 0.571 1.617 1.00 0.00 C ATOM 158 O ILE A 10 1.462 0.708 1.886 1.00 0.00 O ATOM 159 CB ILE A 10 -1.521 2.407 2.281 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.955 3.850 1.903 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.006 2.338 3.730 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.184 4.369 2.643 1.00 0.00 C ATOM 0 H ILE A 10 -2.436 1.877 0.134 1.00 0.00 H new ATOM 0 HA ILE A 10 0.187 2.522 0.932 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.386 1.744 2.291 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.122 4.526 2.095 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.153 3.885 0.832 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.739 2.789 4.399 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.851 1.297 4.012 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.063 2.879 3.807 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.407 5.383 2.311 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.036 3.722 2.432 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.988 4.373 3.715 1.00 0.00 H new ATOM 174 N GLY A 11 -0.385 -0.608 1.661 1.00 0.00 N ATOM 175 CA GLY A 11 0.258 -1.899 1.985 1.00 0.00 C ATOM 176 C GLY A 11 1.432 -2.338 1.069 1.00 0.00 C ATOM 177 O GLY A 11 2.245 -3.157 1.496 1.00 0.00 O ATOM 0 H GLY A 11 -1.383 -0.693 1.471 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.625 -1.849 3.010 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.505 -2.677 1.957 1.00 0.00 H new ATOM 181 N LYS A 12 1.433 -1.873 -0.195 1.00 0.00 N ATOM 182 CA LYS A 12 2.498 -2.118 -1.199 1.00 0.00 C ATOM 183 C LYS A 12 2.818 -0.821 -2.033 1.00 0.00 C ATOM 184 O LYS A 12 2.979 -0.850 -3.257 1.00 0.00 O ATOM 185 CB LYS A 12 2.242 -3.373 -2.087 1.00 0.00 C ATOM 186 CG LYS A 12 2.247 -4.740 -1.365 1.00 0.00 C ATOM 187 CD LYS A 12 2.020 -5.976 -2.266 1.00 0.00 C ATOM 188 CE LYS A 12 3.220 -6.457 -3.110 1.00 0.00 C ATOM 189 NZ LYS A 12 3.445 -5.666 -4.335 1.00 0.00 N ATOM 0 H LYS A 12 0.673 -1.299 -0.561 1.00 0.00 H new ATOM 0 HA LYS A 12 3.400 -2.362 -0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.278 -3.251 -2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.000 -3.398 -2.870 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.203 -4.857 -0.854 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.474 -4.727 -0.596 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.698 -6.803 -1.633 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.196 -5.754 -2.944 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.120 -6.422 -2.496 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.063 -7.500 -3.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.928 -6.254 -5.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.531 -5.347 -4.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.035 -4.839 -4.111 1.00 0.00 H new ATOM 202 N ASP A 13 2.954 0.318 -1.325 1.00 0.00 N ATOM 203 CA ASP A 13 3.309 1.653 -1.869 1.00 0.00 C ATOM 204 C ASP A 13 4.356 2.141 -0.884 1.00 0.00 C ATOM 205 O ASP A 13 5.479 2.401 -1.321 1.00 0.00 O ATOM 206 CB ASP A 13 2.121 2.591 -2.078 1.00 0.00 C ATOM 207 CG ASP A 13 2.378 3.778 -3.011 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.150 3.751 -4.220 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.889 4.862 -2.344 1.00 0.00 O ATOM 0 H ASP A 13 2.814 0.338 -0.315 1.00 0.00 H new ATOM 0 HA ASP A 13 3.689 1.611 -2.890 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.288 2.012 -2.476 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.808 2.975 -1.107 1.00 0.00 H new ATOM 215 N VAL A 14 3.980 2.371 0.393 1.00 0.00 N ATOM 216 CA VAL A 14 4.984 2.760 1.422 1.00 0.00 C ATOM 217 C VAL A 14 5.319 1.535 2.354 1.00 0.00 C ATOM 218 O VAL A 14 5.365 1.531 3.586 1.00 0.00 O ATOM 219 CB VAL A 14 4.701 4.102 2.106 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.642 5.221 1.055 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.437 4.074 2.984 1.00 0.00 C ATOM 0 H VAL A 14 3.022 2.299 0.734 1.00 0.00 H new ATOM 0 HA VAL A 14 5.921 2.997 0.919 1.00 0.00 H new ATOM 0 HB VAL A 14 5.525 4.304 2.790 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.441 6.172 1.547 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.596 5.279 0.531 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.848 5.007 0.340 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.290 5.052 3.441 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.572 3.827 2.369 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.553 3.322 3.765 1.00 0.00 H new ATOM 231 N TYR A 15 5.600 0.516 1.563 1.00 0.00 N ATOM 232 CA TYR A 15 6.030 -0.847 1.871 1.00 0.00 C ATOM 233 C TYR A 15 6.917 -1.177 0.628 1.00 0.00 C ATOM 234 O TYR A 15 8.001 -1.723 0.834 1.00 0.00 O ATOM 235 CB TYR A 15 4.898 -1.846 2.165 1.00 0.00 C ATOM 236 CG TYR A 15 5.404 -3.282 2.389 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.971 -3.642 3.615 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.440 -4.188 1.322 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.569 -4.890 3.773 1.00 0.00 C ATOM 240 CE2 TYR A 15 6.039 -5.434 1.481 1.00 0.00 C ATOM 241 CZ TYR A 15 6.604 -5.787 2.706 1.00 0.00 C ATOM 242 OH TYR A 15 7.221 -7.004 2.851 1.00 0.00 O ATOM 0 H TYR A 15 5.523 0.636 0.553 1.00 0.00 H new ATOM 0 HA TYR A 15 6.566 -0.930 2.816 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.352 -1.517 3.049 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.192 -1.841 1.334 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.945 -2.949 4.443 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.001 -3.919 0.372 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.006 -5.163 4.722 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.066 -6.129 0.654 1.00 0.00 H new ATOM 0 HH TYR A 15 7.154 -7.507 2.013 1.00 0.00 H new ATOM 252 N ASP A 16 6.458 -0.941 -0.639 1.00 0.00 N ATOM 253 CA ASP A 16 7.287 -1.165 -1.846 1.00 0.00 C ATOM 254 C ASP A 16 8.407 -0.081 -1.889 1.00 0.00 C ATOM 255 O ASP A 16 9.556 -0.446 -2.152 1.00 0.00 O ATOM 256 CB ASP A 16 6.423 -1.317 -3.106 1.00 0.00 C ATOM 257 CG ASP A 16 7.172 -1.790 -4.358 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.342 -2.976 -4.637 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.628 -0.743 -5.118 1.00 0.00 O ATOM 0 H ASP A 16 5.519 -0.597 -0.841 1.00 0.00 H new ATOM 0 HA ASP A 16 7.805 -2.123 -1.803 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.620 -2.023 -2.894 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.954 -0.357 -3.324 1.00 0.00 H new ATOM 265 N LYS A 17 8.094 1.221 -1.652 1.00 0.00 N ATOM 266 CA LYS A 17 9.129 2.285 -1.599 1.00 0.00 C ATOM 267 C LYS A 17 10.011 2.154 -0.283 1.00 0.00 C ATOM 268 O LYS A 17 11.113 2.707 -0.228 1.00 0.00 O ATOM 269 CB LYS A 17 8.452 3.676 -1.752 1.00 0.00 C ATOM 270 CG LYS A 17 9.385 4.893 -1.954 1.00 0.00 C ATOM 271 CD LYS A 17 10.224 4.865 -3.254 1.00 0.00 C ATOM 272 CE LYS A 17 11.126 6.097 -3.473 1.00 0.00 C ATOM 273 NZ LYS A 17 10.373 7.324 -3.798 1.00 0.00 N ATOM 0 H LYS A 17 7.143 1.555 -1.496 1.00 0.00 H new ATOM 0 HA LYS A 17 9.822 2.170 -2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.769 3.629 -2.600 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.846 3.857 -0.864 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.781 5.800 -1.949 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.063 4.957 -1.103 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.849 3.972 -3.246 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.547 4.773 -4.104 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.717 6.270 -2.574 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.828 5.886 -4.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.037 8.113 -3.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.829 7.176 -4.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.722 7.548 -3.019 1.00 0.00 H new ATOM 286 N VAL A 18 9.518 1.416 0.750 1.00 0.00 N ATOM 287 CA VAL A 18 10.214 1.138 2.033 1.00 0.00 C ATOM 288 C VAL A 18 11.250 -0.003 1.839 1.00 0.00 C ATOM 289 O VAL A 18 12.424 0.185 2.175 1.00 0.00 O ATOM 290 CB VAL A 18 9.212 0.992 3.229 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.760 0.343 4.504 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.512 2.316 3.590 1.00 0.00 C ATOM 0 H VAL A 18 8.594 0.985 0.708 1.00 0.00 H new ATOM 0 HA VAL A 18 10.808 2.000 2.336 1.00 0.00 H new ATOM 0 HB VAL A 18 8.487 0.286 2.824 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.973 0.299 5.257 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.104 -0.666 4.279 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.593 0.934 4.884 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.831 2.152 4.425 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.259 3.058 3.872 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.950 2.677 2.729 1.00 0.00 H new ATOM 302 N LYS A 19 10.821 -1.167 1.316 1.00 0.00 N ATOM 303 CA LYS A 19 11.715 -2.315 1.019 1.00 0.00 C ATOM 304 C LYS A 19 12.790 -2.026 -0.103 1.00 0.00 C ATOM 305 O LYS A 19 13.726 -2.812 -0.267 1.00 0.00 O ATOM 306 CB LYS A 19 10.782 -3.506 0.668 1.00 0.00 C ATOM 307 CG LYS A 19 11.444 -4.904 0.646 1.00 0.00 C ATOM 308 CD LYS A 19 10.453 -6.088 0.615 1.00 0.00 C ATOM 309 CE LYS A 19 9.620 -6.206 -0.677 1.00 0.00 C ATOM 310 NZ LYS A 19 8.731 -7.381 -0.638 1.00 0.00 N ATOM 0 H LYS A 19 9.843 -1.344 1.085 1.00 0.00 H new ATOM 0 HA LYS A 19 12.333 -2.538 1.889 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.964 -3.525 1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.341 -3.320 -0.311 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.094 -4.969 -0.227 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.080 -5.003 1.526 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.011 -7.014 0.755 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.772 -5.995 1.461 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.026 -5.302 -0.812 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.287 -6.281 -1.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.184 -7.432 -1.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.301 -8.244 -0.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.079 -7.297 0.168 1.00 0.00 H new ATOM 323 N GLU A 20 12.652 -0.903 -0.850 1.00 0.00 N ATOM 324 CA GLU A 20 13.581 -0.454 -1.901 1.00 0.00 C ATOM 325 C GLU A 20 14.778 0.325 -1.306 1.00 0.00 C ATOM 326 O GLU A 20 15.930 -0.101 -1.397 1.00 0.00 O ATOM 327 CB GLU A 20 12.763 0.285 -2.980 1.00 0.00 C ATOM 328 CG GLU A 20 13.535 0.719 -4.241 1.00 0.00 C ATOM 329 CD GLU A 20 12.654 1.488 -5.228 1.00 0.00 C ATOM 330 OE1 GLU A 20 12.551 2.715 -5.232 1.00 0.00 O ATOM 331 OE2 GLU A 20 12.000 0.654 -6.099 1.00 0.00 O ATOM 0 H GLU A 20 11.863 -0.268 -0.729 1.00 0.00 H new ATOM 0 HA GLU A 20 14.063 -1.297 -2.397 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.940 -0.360 -3.287 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.321 1.172 -2.527 1.00 0.00 H new ATOM 0 HG2 GLU A 20 14.380 1.343 -3.950 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.945 -0.162 -4.734 1.00 0.00 H new HETATM 339 N NH2 A 21 14.519 1.412 -0.605 1.00 0.00 N TER 342 NH2 A 21