USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0267) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -3.464 14.085 -2.615 1.00 0.00 C HETATM 2 O ACE A 1 -3.860 12.933 -2.658 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.397 15.237 -2.237 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.015 15.737 -1.347 1.00 0.00 H new HETATM 0 H2 ACE A 1 -4.447 15.950 -3.060 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.394 14.846 -2.034 1.00 0.00 H new ATOM 7 N ASP A 2 -2.225 14.379 -2.893 1.00 0.00 N ATOM 8 CA ASP A 2 -1.283 13.296 -3.265 1.00 0.00 C ATOM 9 C ASP A 2 -0.984 12.439 -2.055 1.00 0.00 C ATOM 10 O ASP A 2 -0.668 11.272 -2.171 1.00 0.00 O ATOM 11 CB ASP A 2 -0.026 13.999 -3.775 1.00 0.00 C ATOM 12 CG ASP A 2 -0.413 15.018 -4.849 1.00 0.00 C ATOM 13 OD1 ASP A 2 -1.146 15.939 -4.526 1.00 0.00 O ATOM 14 OD2 ASP A 2 0.029 14.859 -5.974 1.00 0.00 O ATOM 0 H ASP A 2 -1.828 15.319 -2.878 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.692 12.633 -4.027 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.484 14.498 -2.951 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.671 13.269 -4.186 1.00 0.00 H new ATOM 19 N TRP A 3 -1.124 12.984 -0.889 1.00 0.00 N ATOM 20 CA TRP A 3 -0.894 12.161 0.307 1.00 0.00 C ATOM 21 C TRP A 3 -1.926 11.022 0.271 1.00 0.00 C ATOM 22 O TRP A 3 -1.734 9.970 0.824 1.00 0.00 O ATOM 23 CB TRP A 3 -1.182 13.075 1.499 1.00 0.00 C ATOM 24 CG TRP A 3 -2.558 12.740 1.907 1.00 0.00 C ATOM 25 CD1 TRP A 3 -3.655 13.267 1.365 1.00 0.00 C ATOM 26 CD2 TRP A 3 -2.989 11.681 2.793 1.00 0.00 C ATOM 27 NE1 TRP A 3 -4.758 12.648 1.917 1.00 0.00 N ATOM 28 CE2 TRP A 3 -4.390 11.649 2.805 1.00 0.00 C ATOM 29 CE3 TRP A 3 -2.299 10.773 3.601 1.00 0.00 C ATOM 30 CZ2 TRP A 3 -5.086 10.730 3.585 1.00 0.00 C ATOM 31 CZ3 TRP A 3 -2.991 9.846 4.392 1.00 0.00 C ATOM 32 CH2 TRP A 3 -4.386 9.823 4.381 1.00 0.00 C ATOM 0 H TRP A 3 -1.385 13.955 -0.717 1.00 0.00 H new ATOM 0 HA TRP A 3 0.113 11.748 0.364 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.475 12.901 2.311 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.096 14.126 1.222 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.677 14.048 0.619 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.723 12.895 1.699 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.219 10.786 3.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.166 10.719 3.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.444 9.149 5.010 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.921 9.106 4.986 1.00 0.00 H new ATOM 43 N LEU A 4 -3.055 11.267 -0.353 1.00 0.00 N ATOM 44 CA LEU A 4 -4.107 10.223 -0.405 1.00 0.00 C ATOM 45 C LEU A 4 -3.613 9.131 -1.313 1.00 0.00 C ATOM 46 O LEU A 4 -3.551 7.977 -0.940 1.00 0.00 O ATOM 47 CB LEU A 4 -5.350 10.894 -0.963 1.00 0.00 C ATOM 48 CG LEU A 4 -6.372 11.021 0.162 1.00 0.00 C ATOM 49 CD1 LEU A 4 -7.138 12.339 0.012 1.00 0.00 C ATOM 50 CD2 LEU A 4 -7.358 9.852 0.090 1.00 0.00 C ATOM 0 H LEU A 4 -3.285 12.142 -0.824 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.335 9.787 0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.103 11.877 -1.364 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.761 10.308 -1.785 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.856 11.006 1.122 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.868 12.429 0.816 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.439 13.174 0.061 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.653 12.353 -0.949 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.089 9.942 0.894 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.872 9.868 -0.871 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.816 8.912 0.196 1.00 0.00 H new ATOM 62 N LYS A 5 -3.176 9.493 -2.486 1.00 0.00 N ATOM 63 CA LYS A 5 -2.591 8.457 -3.364 1.00 0.00 C ATOM 64 C LYS A 5 -1.538 7.756 -2.510 1.00 0.00 C ATOM 65 O LYS A 5 -1.213 6.599 -2.692 1.00 0.00 O ATOM 66 CB LYS A 5 -1.954 9.213 -4.531 1.00 0.00 C ATOM 67 CG LYS A 5 -3.012 10.078 -5.218 1.00 0.00 C ATOM 68 CD LYS A 5 -2.471 10.572 -6.562 1.00 0.00 C ATOM 69 CE LYS A 5 -3.554 11.376 -7.285 1.00 0.00 C ATOM 70 NZ LYS A 5 -3.213 12.802 -7.026 1.00 0.00 N ATOM 0 H LYS A 5 -3.199 10.440 -2.864 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.299 7.725 -3.753 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.137 9.838 -4.170 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.526 8.508 -5.244 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.925 9.502 -5.370 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.272 10.926 -4.584 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.588 11.191 -6.405 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.162 9.725 -7.175 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.559 11.159 -8.353 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.546 11.132 -6.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.912 13.416 -7.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.222 12.981 -6.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.266 13.007 -7.405 1.00 0.00 H new ATOM 84 N ALA A 6 -1.024 8.489 -1.549 1.00 0.00 N ATOM 85 CA ALA A 6 -0.008 7.942 -0.617 1.00 0.00 C ATOM 86 C ALA A 6 -0.620 6.888 0.332 1.00 0.00 C ATOM 87 O ALA A 6 -0.121 5.784 0.417 1.00 0.00 O ATOM 88 CB ALA A 6 0.487 9.157 0.159 1.00 0.00 C ATOM 0 H ALA A 6 -1.277 9.462 -1.375 1.00 0.00 H new ATOM 0 HA ALA A 6 0.796 7.428 -1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.246 8.846 0.877 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.917 9.881 -0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.348 9.615 0.690 1.00 0.00 H new ATOM 94 N PHE A 7 -1.688 7.189 1.058 1.00 0.00 N ATOM 95 CA PHE A 7 -2.251 6.152 1.968 1.00 0.00 C ATOM 96 C PHE A 7 -2.817 4.987 1.161 1.00 0.00 C ATOM 97 O PHE A 7 -2.867 3.873 1.633 1.00 0.00 O ATOM 98 CB PHE A 7 -3.357 6.850 2.755 1.00 0.00 C ATOM 99 CG PHE A 7 -4.186 5.813 3.477 1.00 0.00 C ATOM 100 CD1 PHE A 7 -3.638 5.102 4.552 1.00 0.00 C ATOM 101 CD2 PHE A 7 -5.500 5.562 3.069 1.00 0.00 C ATOM 102 CE1 PHE A 7 -4.407 4.140 5.218 1.00 0.00 C ATOM 103 CE2 PHE A 7 -6.270 4.600 3.735 1.00 0.00 C ATOM 104 CZ PHE A 7 -5.723 3.889 4.809 1.00 0.00 C ATOM 0 H PHE A 7 -2.173 8.086 1.053 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.490 5.739 2.630 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.924 7.549 3.471 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -3.987 7.432 2.082 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.623 5.296 4.867 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.921 6.110 2.240 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.985 3.591 6.047 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.285 4.407 3.420 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.316 3.147 5.323 1.00 0.00 H new ATOM 114 N TYR A 8 -3.237 5.228 -0.048 1.00 0.00 N ATOM 115 CA TYR A 8 -3.785 4.120 -0.870 1.00 0.00 C ATOM 116 C TYR A 8 -2.680 3.100 -1.164 1.00 0.00 C ATOM 117 O TYR A 8 -2.875 1.903 -1.060 1.00 0.00 O ATOM 118 CB TYR A 8 -4.269 4.783 -2.156 1.00 0.00 C ATOM 119 CG TYR A 8 -5.616 4.219 -2.541 1.00 0.00 C ATOM 120 CD1 TYR A 8 -5.871 2.849 -2.391 1.00 0.00 C ATOM 121 CD2 TYR A 8 -6.610 5.063 -3.052 1.00 0.00 C ATOM 122 CE1 TYR A 8 -7.118 2.326 -2.751 1.00 0.00 C ATOM 123 CE2 TYR A 8 -7.858 4.538 -3.412 1.00 0.00 C ATOM 124 CZ TYR A 8 -8.111 3.170 -3.262 1.00 0.00 C ATOM 125 OH TYR A 8 -9.338 2.653 -3.618 1.00 0.00 O ATOM 0 H TYR A 8 -3.224 6.142 -0.500 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.590 3.583 -0.369 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.342 5.862 -2.016 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.550 4.613 -2.957 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.105 2.197 -1.998 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.414 6.119 -3.169 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.314 1.270 -2.635 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.625 5.189 -3.805 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.912 3.373 -3.953 1.00 0.00 H new ATOM 135 N ASP A 9 -1.516 3.568 -1.523 1.00 0.00 N ATOM 136 CA ASP A 9 -0.398 2.632 -1.817 1.00 0.00 C ATOM 137 C ASP A 9 -0.044 1.825 -0.569 1.00 0.00 C ATOM 138 O ASP A 9 0.100 0.620 -0.619 1.00 0.00 O ATOM 139 CB ASP A 9 0.777 3.519 -2.226 1.00 0.00 C ATOM 140 CG ASP A 9 2.001 2.643 -2.505 1.00 0.00 C ATOM 141 OD1 ASP A 9 1.917 1.449 -2.261 1.00 0.00 O ATOM 142 OD2 ASP A 9 2.998 3.178 -2.958 1.00 0.00 O ATOM 0 H ASP A 9 -1.292 4.558 -1.625 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.659 1.919 -2.599 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.519 4.097 -3.114 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.000 4.234 -1.434 1.00 0.00 H new ATOM 147 N LYS A 10 0.094 2.476 0.552 1.00 0.00 N ATOM 148 CA LYS A 10 0.436 1.738 1.794 1.00 0.00 C ATOM 149 C LYS A 10 -0.738 0.853 2.203 1.00 0.00 C ATOM 150 O LYS A 10 -0.582 -0.115 2.922 1.00 0.00 O ATOM 151 CB LYS A 10 0.694 2.809 2.852 1.00 0.00 C ATOM 152 CG LYS A 10 1.238 2.140 4.117 1.00 0.00 C ATOM 153 CD LYS A 10 0.838 2.954 5.349 1.00 0.00 C ATOM 154 CE LYS A 10 -0.677 2.863 5.553 1.00 0.00 C ATOM 155 NZ LYS A 10 -0.848 2.123 6.836 1.00 0.00 N ATOM 0 H LYS A 10 -0.015 3.484 0.659 1.00 0.00 H new ATOM 0 HA LYS A 10 1.304 1.092 1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.407 3.543 2.478 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.228 3.346 3.077 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.848 1.125 4.199 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.324 2.061 4.059 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.357 2.578 6.230 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.137 3.995 5.223 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.129 3.854 5.605 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.156 2.337 4.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.862 2.020 7.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.414 1.181 6.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.388 2.651 7.605 1.00 0.00 H new ATOM 169 N VAL A 11 -1.917 1.175 1.746 1.00 0.00 N ATOM 170 CA VAL A 11 -3.099 0.347 2.106 1.00 0.00 C ATOM 171 C VAL A 11 -3.014 -0.995 1.381 1.00 0.00 C ATOM 172 O VAL A 11 -3.237 -2.043 1.954 1.00 0.00 O ATOM 173 CB VAL A 11 -4.320 1.173 1.672 1.00 0.00 C ATOM 174 CG1 VAL A 11 -4.985 0.590 0.417 1.00 0.00 C ATOM 175 CG2 VAL A 11 -5.341 1.199 2.810 1.00 0.00 C ATOM 0 H VAL A 11 -2.111 1.973 1.141 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.158 0.117 3.170 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.977 2.181 1.438 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -5.844 1.202 0.143 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.268 0.582 -0.404 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.316 -0.429 0.620 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.209 1.784 2.507 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.653 0.181 3.042 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.890 1.651 3.693 1.00 0.00 H new ATOM 185 N ALA A 12 -2.681 -0.963 0.124 1.00 0.00 N ATOM 186 CA ALA A 12 -2.565 -2.229 -0.646 1.00 0.00 C ATOM 187 C ALA A 12 -1.349 -3.018 -0.168 1.00 0.00 C ATOM 188 O ALA A 12 -1.272 -4.221 -0.322 1.00 0.00 O ATOM 189 CB ALA A 12 -2.393 -1.794 -2.092 1.00 0.00 C ATOM 0 H ALA A 12 -2.484 -0.113 -0.405 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.433 -2.877 -0.521 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.300 -2.674 -2.728 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.261 -1.212 -2.403 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.495 -1.183 -2.184 1.00 0.00 H new ATOM 195 N GLU A 13 -0.401 -2.349 0.424 1.00 0.00 N ATOM 196 CA GLU A 13 0.802 -3.058 0.921 1.00 0.00 C ATOM 197 C GLU A 13 0.431 -3.871 2.158 1.00 0.00 C ATOM 198 O GLU A 13 0.862 -4.995 2.333 1.00 0.00 O ATOM 199 CB GLU A 13 1.802 -1.959 1.275 1.00 0.00 C ATOM 200 CG GLU A 13 3.084 -2.593 1.817 1.00 0.00 C ATOM 201 CD GLU A 13 3.114 -2.465 3.342 1.00 0.00 C ATOM 202 OE1 GLU A 13 2.340 -1.681 3.866 1.00 0.00 O ATOM 203 OE2 GLU A 13 3.911 -3.152 3.958 1.00 0.00 O ATOM 0 H GLU A 13 -0.410 -1.342 0.584 1.00 0.00 H new ATOM 0 HA GLU A 13 1.217 -3.748 0.187 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.025 -1.358 0.394 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.373 -1.288 2.019 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.133 -3.643 1.529 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.956 -2.103 1.383 1.00 0.00 H new ATOM 210 N LYS A 14 -0.377 -3.310 3.014 1.00 0.00 N ATOM 211 CA LYS A 14 -0.787 -4.046 4.234 1.00 0.00 C ATOM 212 C LYS A 14 -1.871 -5.065 3.887 1.00 0.00 C ATOM 213 O LYS A 14 -2.088 -6.021 4.602 1.00 0.00 O ATOM 214 CB LYS A 14 -1.310 -2.985 5.198 1.00 0.00 C ATOM 215 CG LYS A 14 -0.157 -2.477 6.069 1.00 0.00 C ATOM 216 CD LYS A 14 -0.431 -2.827 7.532 1.00 0.00 C ATOM 217 CE LYS A 14 -0.102 -1.622 8.415 1.00 0.00 C ATOM 218 NZ LYS A 14 1.387 -1.589 8.484 1.00 0.00 N ATOM 0 H LYS A 14 -0.769 -2.373 2.918 1.00 0.00 H new ATOM 0 HA LYS A 14 0.037 -4.604 4.678 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.752 -2.158 4.642 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.097 -3.404 5.825 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.782 -2.926 5.746 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.050 -1.398 5.956 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.476 -3.110 7.660 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.171 -3.685 7.831 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.498 -0.700 7.988 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.541 -1.728 9.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.689 -1.597 9.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.776 -2.422 7.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.737 -0.725 8.023 1.00 0.00 H new ATOM 232 N LEU A 15 -2.537 -4.884 2.782 1.00 0.00 N ATOM 233 CA LEU A 15 -3.579 -5.860 2.378 1.00 0.00 C ATOM 234 C LEU A 15 -2.893 -7.071 1.755 1.00 0.00 C ATOM 235 O LEU A 15 -3.350 -8.199 1.864 1.00 0.00 O ATOM 236 CB LEU A 15 -4.431 -5.136 1.344 1.00 0.00 C ATOM 237 CG LEU A 15 -5.841 -4.940 1.894 1.00 0.00 C ATOM 238 CD1 LEU A 15 -5.798 -3.960 3.066 1.00 0.00 C ATOM 239 CD2 LEU A 15 -6.742 -4.381 0.793 1.00 0.00 C ATOM 0 H LEU A 15 -2.403 -4.101 2.142 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.187 -6.208 3.214 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.986 -4.171 1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.467 -5.712 0.419 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.236 -5.897 2.236 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.805 -3.819 3.460 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.154 -4.359 3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.404 -3.002 2.725 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.750 -4.240 1.184 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.348 -3.424 0.452 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.771 -5.080 -0.043 1.00 0.00 H new ATOM 251 N LYS A 16 -1.770 -6.835 1.124 1.00 0.00 N ATOM 252 CA LYS A 16 -1.011 -7.946 0.505 1.00 0.00 C ATOM 253 C LYS A 16 -0.521 -8.856 1.618 1.00 0.00 C ATOM 254 O LYS A 16 -0.681 -10.060 1.579 1.00 0.00 O ATOM 255 CB LYS A 16 0.163 -7.279 -0.219 1.00 0.00 C ATOM 256 CG LYS A 16 1.147 -8.348 -0.698 1.00 0.00 C ATOM 257 CD LYS A 16 2.318 -7.682 -1.424 1.00 0.00 C ATOM 258 CE LYS A 16 3.525 -8.624 -1.413 1.00 0.00 C ATOM 259 NZ LYS A 16 4.715 -7.733 -1.302 1.00 0.00 N ATOM 0 H LYS A 16 -1.350 -5.912 1.014 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.600 -8.546 -0.189 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.202 -6.700 -1.068 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.666 -6.581 0.450 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.514 -8.925 0.151 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.643 -9.047 -1.365 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.037 -7.445 -2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.573 -6.740 -0.938 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.474 -9.319 -0.575 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.565 -9.223 -2.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.580 -8.310 -1.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.742 -7.087 -2.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.654 -7.180 -0.423 1.00 0.00 H new ATOM 273 N GLU A 17 0.045 -8.274 2.636 1.00 0.00 N ATOM 274 CA GLU A 17 0.514 -9.087 3.785 1.00 0.00 C ATOM 275 C GLU A 17 -0.710 -9.714 4.454 1.00 0.00 C ATOM 276 O GLU A 17 -0.716 -10.874 4.819 1.00 0.00 O ATOM 277 CB GLU A 17 1.201 -8.093 4.724 1.00 0.00 C ATOM 278 CG GLU A 17 1.365 -8.726 6.107 1.00 0.00 C ATOM 279 CD GLU A 17 2.805 -8.543 6.588 1.00 0.00 C ATOM 280 OE1 GLU A 17 3.696 -8.564 5.753 1.00 0.00 O ATOM 281 OE2 GLU A 17 2.994 -8.387 7.782 1.00 0.00 O ATOM 0 H GLU A 17 0.202 -7.270 2.720 1.00 0.00 H new ATOM 0 HA GLU A 17 1.195 -9.890 3.503 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.175 -7.812 4.323 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.611 -7.179 4.798 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.674 -8.265 6.813 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.117 -9.787 6.064 1.00 0.00 H new ATOM 288 N ALA A 18 -1.752 -8.941 4.597 1.00 0.00 N ATOM 289 CA ALA A 18 -3.006 -9.457 5.222 1.00 0.00 C ATOM 290 C ALA A 18 -3.362 -10.840 4.663 1.00 0.00 C ATOM 291 O ALA A 18 -3.198 -11.844 5.329 1.00 0.00 O ATOM 292 CB ALA A 18 -4.085 -8.439 4.849 1.00 0.00 C ATOM 0 H ALA A 18 -1.789 -7.964 4.305 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.903 -9.572 6.301 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.040 -8.749 5.273 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.813 -7.460 5.244 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.172 -8.382 3.764 1.00 0.00 H new ATOM 298 N PHE A 19 -3.857 -10.912 3.451 1.00 0.00 N ATOM 299 CA PHE A 19 -4.217 -12.241 2.890 1.00 0.00 C ATOM 300 C PHE A 19 -3.164 -12.709 1.883 1.00 0.00 C ATOM 301 O PHE A 19 -3.368 -13.672 1.170 1.00 0.00 O ATOM 302 CB PHE A 19 -5.574 -12.049 2.208 1.00 0.00 C ATOM 303 CG PHE A 19 -5.548 -10.816 1.337 1.00 0.00 C ATOM 304 CD1 PHE A 19 -4.676 -10.745 0.244 1.00 0.00 C ATOM 305 CD2 PHE A 19 -6.403 -9.745 1.621 1.00 0.00 C ATOM 306 CE1 PHE A 19 -4.659 -9.602 -0.563 1.00 0.00 C ATOM 307 CE2 PHE A 19 -6.386 -8.603 0.815 1.00 0.00 C ATOM 308 CZ PHE A 19 -5.514 -8.530 -0.278 1.00 0.00 C ATOM 0 H PHE A 19 -4.024 -10.115 2.836 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.264 -13.004 3.667 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.814 -12.925 1.605 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.358 -11.956 2.960 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.017 -11.572 0.024 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -7.076 -9.801 2.463 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -3.986 -9.546 -1.406 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -7.046 -7.777 1.035 1.00 0.00 H new ATOM 0 HZ PHE A 19 -5.501 -7.648 -0.901 1.00 0.00 H new HETATM 318 N NH2 A 20 -2.033 -12.066 1.797 1.00 0.00 N TER 321 NH2 A 20