USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 160 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 Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.182) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.00131) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -3.205 13.897 -2.635 1.00 0.00 C HETATM 2 O ACE A 1 -3.646 12.763 -2.667 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.103 15.087 -2.294 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.721 15.587 -1.404 1.00 0.00 H new HETATM 0 H2 ACE A 1 -4.111 15.788 -3.129 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.117 14.735 -2.106 1.00 0.00 H new ATOM 7 N ASP A 2 -1.948 14.140 -2.886 1.00 0.00 N ATOM 8 CA ASP A 2 -1.034 13.018 -3.217 1.00 0.00 C ATOM 9 C ASP A 2 -0.764 12.196 -1.970 1.00 0.00 C ATOM 10 O ASP A 2 -0.484 11.017 -2.041 1.00 0.00 O ATOM 11 CB ASP A 2 0.248 13.670 -3.736 1.00 0.00 C ATOM 12 CG ASP A 2 1.371 12.631 -3.775 1.00 0.00 C ATOM 13 OD1 ASP A 2 1.471 11.933 -4.771 1.00 0.00 O ATOM 14 OD2 ASP A 2 2.114 12.555 -2.811 1.00 0.00 O ATOM 0 H ASP A 2 -1.518 15.065 -2.876 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.457 12.342 -3.961 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.082 14.079 -4.733 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.531 14.503 -3.092 1.00 0.00 H new ATOM 19 N TRP A 3 -0.886 12.789 -0.823 1.00 0.00 N ATOM 20 CA TRP A 3 -0.678 12.006 0.407 1.00 0.00 C ATOM 21 C TRP A 3 -1.728 10.879 0.407 1.00 0.00 C ATOM 22 O TRP A 3 -1.555 9.849 1.011 1.00 0.00 O ATOM 23 CB TRP A 3 -0.970 12.972 1.563 1.00 0.00 C ATOM 24 CG TRP A 3 -2.357 12.669 1.970 1.00 0.00 C ATOM 25 CD1 TRP A 3 -3.442 13.148 1.358 1.00 0.00 C ATOM 26 CD2 TRP A 3 -2.811 11.695 2.939 1.00 0.00 C ATOM 27 NE1 TRP A 3 -4.558 12.569 1.926 1.00 0.00 N ATOM 28 CE2 TRP A 3 -4.213 11.661 2.911 1.00 0.00 C ATOM 29 CE3 TRP A 3 -2.146 10.865 3.849 1.00 0.00 C ATOM 30 CZ2 TRP A 3 -4.933 10.816 3.748 1.00 0.00 C ATOM 31 CZ3 TRP A 3 -2.864 10.015 4.700 1.00 0.00 C ATOM 32 CH2 TRP A 3 -4.259 9.988 4.646 1.00 0.00 C ATOM 0 H TRP A 3 -1.119 13.773 -0.688 1.00 0.00 H new ATOM 0 HA TRP A 3 0.323 11.582 0.488 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.274 12.822 2.389 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.869 14.010 1.246 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.446 13.868 0.553 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.517 12.784 1.654 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.067 10.880 3.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.012 10.801 3.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.338 9.380 5.398 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.814 9.329 5.297 1.00 0.00 H new ATOM 43 N LEU A 4 -2.853 11.120 -0.231 1.00 0.00 N ATOM 44 CA LEU A 4 -3.935 10.104 -0.244 1.00 0.00 C ATOM 45 C LEU A 4 -3.536 9.001 -1.187 1.00 0.00 C ATOM 46 O LEU A 4 -3.529 7.841 -0.825 1.00 0.00 O ATOM 47 CB LEU A 4 -5.195 10.817 -0.708 1.00 0.00 C ATOM 48 CG LEU A 4 -6.215 10.753 0.427 1.00 0.00 C ATOM 49 CD1 LEU A 4 -7.167 11.946 0.333 1.00 0.00 C ATOM 50 CD2 LEU A 4 -7.023 9.459 0.314 1.00 0.00 C ATOM 0 H LEU A 4 -3.060 11.979 -0.740 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.110 9.658 0.735 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.975 11.853 -0.965 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.593 10.344 -1.606 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.690 10.779 1.382 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.893 11.897 1.144 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.598 12.872 0.411 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.689 11.920 -0.623 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.751 9.413 1.124 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.543 9.437 -0.644 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.351 8.603 0.381 1.00 0.00 H new ATOM 62 N LYS A 5 -3.107 9.347 -2.372 1.00 0.00 N ATOM 63 CA LYS A 5 -2.603 8.284 -3.271 1.00 0.00 C ATOM 64 C LYS A 5 -1.587 7.514 -2.430 1.00 0.00 C ATOM 65 O LYS A 5 -1.358 6.333 -2.597 1.00 0.00 O ATOM 66 CB LYS A 5 -1.935 9.012 -4.435 1.00 0.00 C ATOM 67 CG LYS A 5 -2.007 8.144 -5.690 1.00 0.00 C ATOM 68 CD LYS A 5 -3.167 8.615 -6.570 1.00 0.00 C ATOM 69 CE LYS A 5 -2.756 8.531 -8.043 1.00 0.00 C ATOM 70 NZ LYS A 5 -3.476 9.650 -8.714 1.00 0.00 N ATOM 0 H LYS A 5 -3.085 10.296 -2.744 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.357 7.601 -3.662 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.430 9.967 -4.612 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.896 9.232 -4.191 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.069 8.206 -6.242 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.147 7.099 -5.415 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.047 7.998 -6.391 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.439 9.639 -6.315 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.677 8.633 -8.157 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.033 7.569 -8.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.242 9.655 -9.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.501 9.523 -8.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.187 10.554 -8.288 1.00 0.00 H new ATOM 84 N ALA A 6 -1.019 8.222 -1.480 1.00 0.00 N ATOM 85 CA ALA A 6 -0.050 7.623 -0.538 1.00 0.00 C ATOM 86 C ALA A 6 -0.771 6.671 0.440 1.00 0.00 C ATOM 87 O ALA A 6 -0.355 5.543 0.612 1.00 0.00 O ATOM 88 CB ALA A 6 0.542 8.820 0.196 1.00 0.00 C ATOM 0 H ALA A 6 -1.199 9.214 -1.324 1.00 0.00 H new ATOM 0 HA ALA A 6 0.714 7.026 -1.035 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.278 8.474 0.922 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.024 9.484 -0.521 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.252 9.359 0.713 1.00 0.00 H new ATOM 94 N PHE A 7 -1.850 7.090 1.087 1.00 0.00 N ATOM 95 CA PHE A 7 -2.537 6.153 2.017 1.00 0.00 C ATOM 96 C PHE A 7 -3.138 4.997 1.223 1.00 0.00 C ATOM 97 O PHE A 7 -3.504 3.976 1.770 1.00 0.00 O ATOM 98 CB PHE A 7 -3.636 6.972 2.695 1.00 0.00 C ATOM 99 CG PHE A 7 -4.327 6.113 3.726 1.00 0.00 C ATOM 100 CD1 PHE A 7 -3.744 5.924 4.986 1.00 0.00 C ATOM 101 CD2 PHE A 7 -5.547 5.497 3.420 1.00 0.00 C ATOM 102 CE1 PHE A 7 -4.381 5.120 5.938 1.00 0.00 C ATOM 103 CE2 PHE A 7 -6.182 4.692 4.371 1.00 0.00 C ATOM 104 CZ PHE A 7 -5.600 4.504 5.631 1.00 0.00 C ATOM 0 H PHE A 7 -2.265 8.018 1.006 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.855 5.726 2.752 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.209 7.856 3.168 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.355 7.322 1.954 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.803 6.399 5.222 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.997 5.644 2.449 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.932 4.975 6.910 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.122 4.215 4.134 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.092 3.884 6.366 1.00 0.00 H new ATOM 114 N TYR A 8 -3.232 5.150 -0.068 1.00 0.00 N ATOM 115 CA TYR A 8 -3.797 4.064 -0.903 1.00 0.00 C ATOM 116 C TYR A 8 -2.753 2.967 -1.102 1.00 0.00 C ATOM 117 O TYR A 8 -2.913 1.852 -0.645 1.00 0.00 O ATOM 118 CB TYR A 8 -4.143 4.719 -2.234 1.00 0.00 C ATOM 119 CG TYR A 8 -5.399 4.089 -2.777 1.00 0.00 C ATOM 120 CD1 TYR A 8 -5.327 2.872 -3.462 1.00 0.00 C ATOM 121 CD2 TYR A 8 -6.634 4.715 -2.586 1.00 0.00 C ATOM 122 CE1 TYR A 8 -6.493 2.280 -3.958 1.00 0.00 C ATOM 123 CE2 TYR A 8 -7.801 4.125 -3.082 1.00 0.00 C ATOM 124 CZ TYR A 8 -7.730 2.908 -3.768 1.00 0.00 C ATOM 125 OH TYR A 8 -8.882 2.325 -4.255 1.00 0.00 O ATOM 0 H TYR A 8 -2.940 5.984 -0.578 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.670 3.601 -0.444 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.287 5.791 -2.100 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.323 4.593 -2.940 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.372 2.390 -3.608 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.687 5.654 -2.055 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.439 1.340 -4.487 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.756 4.608 -2.936 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.652 2.890 -4.036 1.00 0.00 H new ATOM 135 N ASP A 9 -1.682 3.276 -1.780 1.00 0.00 N ATOM 136 CA ASP A 9 -0.630 2.247 -2.001 1.00 0.00 C ATOM 137 C ASP A 9 -0.225 1.632 -0.665 1.00 0.00 C ATOM 138 O ASP A 9 -0.012 0.442 -0.560 1.00 0.00 O ATOM 139 CB ASP A 9 0.539 2.989 -2.640 1.00 0.00 C ATOM 140 CG ASP A 9 1.250 2.063 -3.629 1.00 0.00 C ATOM 141 OD1 ASP A 9 1.934 1.160 -3.179 1.00 0.00 O ATOM 142 OD2 ASP A 9 1.095 2.273 -4.821 1.00 0.00 O ATOM 0 H ASP A 9 -1.491 4.191 -2.188 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.972 1.431 -2.638 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.181 3.881 -3.154 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.236 3.322 -1.871 1.00 0.00 H new ATOM 147 N LYS A 10 -0.142 2.427 0.364 1.00 0.00 N ATOM 148 CA LYS A 10 0.219 1.873 1.691 1.00 0.00 C ATOM 149 C LYS A 10 -0.907 0.956 2.156 1.00 0.00 C ATOM 150 O LYS A 10 -0.691 -0.020 2.849 1.00 0.00 O ATOM 151 CB LYS A 10 0.347 3.079 2.616 1.00 0.00 C ATOM 152 CG LYS A 10 1.796 3.563 2.627 1.00 0.00 C ATOM 153 CD LYS A 10 2.013 4.559 1.488 1.00 0.00 C ATOM 154 CE LYS A 10 3.510 4.832 1.328 1.00 0.00 C ATOM 155 NZ LYS A 10 4.025 3.685 0.532 1.00 0.00 N ATOM 0 H LYS A 10 -0.309 3.433 0.341 1.00 0.00 H new ATOM 0 HA LYS A 10 1.142 1.294 1.674 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.312 3.880 2.280 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.035 2.811 3.625 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.026 4.033 3.583 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.474 2.716 2.517 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.604 4.161 0.560 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.483 5.488 1.697 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.687 5.779 0.817 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.006 4.895 2.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.918 3.349 0.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.327 2.914 0.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.190 3.989 -0.449 1.00 0.00 H new ATOM 169 N VAL A 11 -2.114 1.264 1.760 1.00 0.00 N ATOM 170 CA VAL A 11 -3.264 0.413 2.156 1.00 0.00 C ATOM 171 C VAL A 11 -3.214 -0.895 1.369 1.00 0.00 C ATOM 172 O VAL A 11 -3.526 -1.951 1.879 1.00 0.00 O ATOM 173 CB VAL A 11 -4.505 1.229 1.819 1.00 0.00 C ATOM 174 CG1 VAL A 11 -5.697 0.303 1.548 1.00 0.00 C ATOM 175 CG2 VAL A 11 -4.836 2.151 2.996 1.00 0.00 C ATOM 0 H VAL A 11 -2.349 2.069 1.179 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.256 0.147 3.213 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.309 1.820 0.925 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.576 0.902 1.309 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.465 -0.353 0.709 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.899 -0.299 2.434 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.724 2.738 2.760 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.024 1.551 3.887 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.997 2.821 3.180 1.00 0.00 H new ATOM 185 N ALA A 12 -2.802 -0.831 0.132 1.00 0.00 N ATOM 186 CA ALA A 12 -2.704 -2.068 -0.682 1.00 0.00 C ATOM 187 C ALA A 12 -1.536 -2.910 -0.174 1.00 0.00 C ATOM 188 O ALA A 12 -1.509 -4.116 -0.319 1.00 0.00 O ATOM 189 CB ALA A 12 -2.449 -1.592 -2.105 1.00 0.00 C ATOM 0 H ALA A 12 -2.530 0.027 -0.347 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.601 -2.684 -0.626 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.365 -2.454 -2.767 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.277 -0.963 -2.432 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.523 -1.018 -2.136 1.00 0.00 H new ATOM 195 N GLU A 13 -0.573 -2.271 0.438 1.00 0.00 N ATOM 196 CA GLU A 13 0.592 -3.013 0.980 1.00 0.00 C ATOM 197 C GLU A 13 0.175 -3.718 2.267 1.00 0.00 C ATOM 198 O GLU A 13 0.676 -4.772 2.603 1.00 0.00 O ATOM 199 CB GLU A 13 1.651 -1.948 1.256 1.00 0.00 C ATOM 200 CG GLU A 13 3.038 -2.595 1.301 1.00 0.00 C ATOM 201 CD GLU A 13 3.390 -3.156 -0.080 1.00 0.00 C ATOM 202 OE1 GLU A 13 2.910 -2.610 -1.058 1.00 0.00 O ATOM 203 OE2 GLU A 13 4.137 -4.120 -0.133 1.00 0.00 O ATOM 0 H GLU A 13 -0.548 -1.262 0.584 1.00 0.00 H new ATOM 0 HA GLU A 13 0.970 -3.774 0.298 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.621 -1.183 0.480 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.441 -1.450 2.203 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.783 -1.860 1.607 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.054 -3.393 2.043 1.00 0.00 H new ATOM 210 N LYS A 14 -0.756 -3.145 2.983 1.00 0.00 N ATOM 211 CA LYS A 14 -1.226 -3.784 4.236 1.00 0.00 C ATOM 212 C LYS A 14 -2.222 -4.888 3.893 1.00 0.00 C ATOM 213 O LYS A 14 -2.340 -5.875 4.592 1.00 0.00 O ATOM 214 CB LYS A 14 -1.892 -2.668 5.036 1.00 0.00 C ATOM 215 CG LYS A 14 -1.836 -3.007 6.526 1.00 0.00 C ATOM 216 CD LYS A 14 -2.044 -1.735 7.349 1.00 0.00 C ATOM 217 CE LYS A 14 -2.708 -2.093 8.680 1.00 0.00 C ATOM 218 NZ LYS A 14 -3.686 -0.998 8.925 1.00 0.00 N ATOM 0 H LYS A 14 -1.209 -2.261 2.750 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.418 -4.243 4.806 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.387 -1.720 4.848 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.928 -2.546 4.718 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.604 -3.741 6.772 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.874 -3.458 6.771 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.087 -1.244 7.528 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.666 -1.030 6.798 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.205 -3.062 8.626 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.974 -2.155 9.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.184 -1.171 9.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.183 -0.089 8.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.375 -0.968 8.147 1.00 0.00 H new ATOM 232 N LEU A 15 -2.919 -4.739 2.801 1.00 0.00 N ATOM 233 CA LEU A 15 -3.880 -5.785 2.383 1.00 0.00 C ATOM 234 C LEU A 15 -3.098 -6.923 1.729 1.00 0.00 C ATOM 235 O LEU A 15 -3.486 -8.077 1.774 1.00 0.00 O ATOM 236 CB LEU A 15 -4.798 -5.104 1.368 1.00 0.00 C ATOM 237 CG LEU A 15 -6.060 -4.587 2.066 1.00 0.00 C ATOM 238 CD1 LEU A 15 -5.671 -3.805 3.321 1.00 0.00 C ATOM 239 CD2 LEU A 15 -6.828 -3.665 1.112 1.00 0.00 C ATOM 0 H LEU A 15 -2.861 -3.932 2.180 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.453 -6.201 3.211 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.274 -4.278 0.888 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.070 -5.808 0.582 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.689 -5.432 2.346 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.571 -3.439 3.815 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.124 -4.458 4.001 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.041 -2.960 3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.726 -3.296 1.607 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.196 -2.822 0.833 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.109 -4.220 0.217 1.00 0.00 H new ATOM 251 N LYS A 16 -1.974 -6.597 1.141 1.00 0.00 N ATOM 252 CA LYS A 16 -1.135 -7.638 0.499 1.00 0.00 C ATOM 253 C LYS A 16 -0.491 -8.479 1.590 1.00 0.00 C ATOM 254 O LYS A 16 -0.527 -9.694 1.561 1.00 0.00 O ATOM 255 CB LYS A 16 -0.081 -6.869 -0.296 1.00 0.00 C ATOM 256 CG LYS A 16 0.891 -7.855 -0.946 1.00 0.00 C ATOM 257 CD LYS A 16 0.334 -8.311 -2.296 1.00 0.00 C ATOM 258 CE LYS A 16 0.876 -9.705 -2.623 1.00 0.00 C ATOM 259 NZ LYS A 16 -0.064 -10.647 -1.951 1.00 0.00 N ATOM 0 H LYS A 16 -1.605 -5.648 1.081 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.699 -8.309 -0.149 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.561 -6.259 -1.061 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.460 -6.189 0.361 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.865 -7.384 -1.083 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.042 -8.715 -0.294 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.755 -8.330 -2.265 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.618 -7.605 -3.077 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.905 -9.876 -3.699 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.894 -9.831 -2.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.320 -11.612 -1.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.182 -10.369 -0.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.986 -10.618 -2.430 1.00 0.00 H new ATOM 273 N GLU A 17 0.068 -7.839 2.578 1.00 0.00 N ATOM 274 CA GLU A 17 0.675 -8.603 3.692 1.00 0.00 C ATOM 275 C GLU A 17 -0.421 -9.448 4.329 1.00 0.00 C ATOM 276 O GLU A 17 -0.332 -10.658 4.398 1.00 0.00 O ATOM 277 CB GLU A 17 1.194 -7.553 4.669 1.00 0.00 C ATOM 278 CG GLU A 17 2.533 -8.011 5.247 1.00 0.00 C ATOM 279 CD GLU A 17 2.365 -8.327 6.733 1.00 0.00 C ATOM 280 OE1 GLU A 17 1.496 -9.121 7.054 1.00 0.00 O ATOM 281 OE2 GLU A 17 3.105 -7.768 7.525 1.00 0.00 O ATOM 0 H GLU A 17 0.129 -6.824 2.659 1.00 0.00 H new ATOM 0 HA GLU A 17 1.481 -9.267 3.379 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.313 -6.596 4.161 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.473 -7.400 5.472 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.888 -8.893 4.715 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.285 -7.233 5.112 1.00 0.00 H new ATOM 288 N ALA A 18 -1.468 -8.808 4.775 1.00 0.00 N ATOM 289 CA ALA A 18 -2.604 -9.554 5.388 1.00 0.00 C ATOM 290 C ALA A 18 -2.862 -10.868 4.633 1.00 0.00 C ATOM 291 O ALA A 18 -2.711 -11.937 5.188 1.00 0.00 O ATOM 292 CB ALA A 18 -3.806 -8.617 5.252 1.00 0.00 C ATOM 0 H ALA A 18 -1.586 -7.795 4.741 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.404 -9.824 6.425 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.688 -9.092 5.681 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.603 -7.685 5.780 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.984 -8.405 4.198 1.00 0.00 H new ATOM 298 N PHE A 19 -3.260 -10.797 3.375 1.00 0.00 N ATOM 299 CA PHE A 19 -3.533 -12.048 2.593 1.00 0.00 C ATOM 300 C PHE A 19 -2.578 -13.170 3.010 1.00 0.00 C ATOM 301 O PHE A 19 -1.378 -12.987 3.051 1.00 0.00 O ATOM 302 CB PHE A 19 -3.286 -11.678 1.127 1.00 0.00 C ATOM 303 CG PHE A 19 -4.056 -10.429 0.771 1.00 0.00 C ATOM 304 CD1 PHE A 19 -5.200 -10.076 1.497 1.00 0.00 C ATOM 305 CD2 PHE A 19 -3.622 -9.621 -0.287 1.00 0.00 C ATOM 306 CE1 PHE A 19 -5.909 -8.915 1.165 1.00 0.00 C ATOM 307 CE2 PHE A 19 -4.330 -8.461 -0.619 1.00 0.00 C ATOM 308 CZ PHE A 19 -5.473 -8.109 0.107 1.00 0.00 C ATOM 0 H PHE A 19 -3.406 -9.928 2.862 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.548 -12.408 2.764 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.221 -11.519 0.958 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.592 -12.500 0.480 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -5.536 -10.699 2.313 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.740 -9.894 -0.847 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -6.791 -8.642 1.725 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.995 -7.838 -1.435 1.00 0.00 H new ATOM 0 HZ PHE A 19 -6.020 -7.214 -0.149 1.00 0.00 H new HETATM 318 N NH2 A 20 -3.068 -14.337 3.325 1.00 0.00 N TER 321 NH2 A 20