USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -3.794 13.780 -2.965 1.00 0.00 C HETATM 2 O ACE A 1 -4.055 12.593 -2.945 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.855 14.830 -2.631 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.529 15.416 -1.771 1.00 0.00 H new HETATM 0 H2 ACE A 1 -4.996 15.490 -3.487 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.797 14.334 -2.396 1.00 0.00 H new ATOM 7 N ASP A 2 -2.599 14.202 -3.272 1.00 0.00 N ATOM 8 CA ASP A 2 -1.535 13.218 -3.605 1.00 0.00 C ATOM 9 C ASP A 2 -1.083 12.497 -2.350 1.00 0.00 C ATOM 10 O ASP A 2 -0.677 11.353 -2.398 1.00 0.00 O ATOM 11 CB ASP A 2 -0.395 14.032 -4.220 1.00 0.00 C ATOM 12 CG ASP A 2 0.839 13.142 -4.387 1.00 0.00 C ATOM 13 OD1 ASP A 2 0.672 11.998 -4.776 1.00 0.00 O ATOM 14 OD2 ASP A 2 1.930 13.621 -4.126 1.00 0.00 O ATOM 0 H ASP A 2 -2.315 15.181 -3.306 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.884 12.452 -4.298 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -0.701 14.432 -5.187 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.158 14.884 -3.583 1.00 0.00 H new ATOM 19 N TRP A 3 -1.187 13.123 -1.220 1.00 0.00 N ATOM 20 CA TRP A 3 -0.798 12.409 0.010 1.00 0.00 C ATOM 21 C TRP A 3 -1.708 11.176 0.112 1.00 0.00 C ATOM 22 O TRP A 3 -1.391 10.204 0.748 1.00 0.00 O ATOM 23 CB TRP A 3 -1.112 13.364 1.170 1.00 0.00 C ATOM 24 CG TRP A 3 -2.427 12.924 1.684 1.00 0.00 C ATOM 25 CD1 TRP A 3 -3.597 13.252 1.132 1.00 0.00 C ATOM 26 CD2 TRP A 3 -2.707 11.946 2.716 1.00 0.00 C ATOM 27 NE1 TRP A 3 -4.602 12.583 1.798 1.00 0.00 N ATOM 28 CE2 TRP A 3 -4.095 11.758 2.788 1.00 0.00 C ATOM 29 CE3 TRP A 3 -1.894 11.232 3.606 1.00 0.00 C ATOM 30 CZ2 TRP A 3 -4.660 10.874 3.702 1.00 0.00 C ATOM 31 CZ3 TRP A 3 -2.456 10.345 4.533 1.00 0.00 C ATOM 32 CH2 TRP A 3 -3.840 10.163 4.578 1.00 0.00 C ATOM 0 H TRP A 3 -1.518 14.080 -1.097 1.00 0.00 H new ATOM 0 HA TRP A 3 0.250 12.109 0.022 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.347 13.309 1.945 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.147 14.399 0.830 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.734 13.929 0.302 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.595 12.683 1.588 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.823 11.367 3.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.731 10.739 3.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.818 9.801 5.214 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.274 9.475 5.288 1.00 0.00 H new ATOM 43 N LEU A 4 -2.881 11.263 -0.472 1.00 0.00 N ATOM 44 CA LEU A 4 -3.838 10.135 -0.381 1.00 0.00 C ATOM 45 C LEU A 4 -3.370 9.031 -1.293 1.00 0.00 C ATOM 46 O LEU A 4 -3.254 7.896 -0.882 1.00 0.00 O ATOM 47 CB LEU A 4 -5.191 10.684 -0.798 1.00 0.00 C ATOM 48 CG LEU A 4 -6.124 10.591 0.406 1.00 0.00 C ATOM 49 CD1 LEU A 4 -7.192 11.682 0.312 1.00 0.00 C ATOM 50 CD2 LEU A 4 -6.796 9.217 0.422 1.00 0.00 C ATOM 0 H LEU A 4 -3.208 12.069 -1.005 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.908 9.719 0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.098 11.718 -1.130 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.592 10.115 -1.637 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.550 10.726 1.323 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.858 11.615 1.172 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.712 12.661 0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.768 11.549 -0.604 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.463 9.148 1.281 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.370 9.082 -0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.034 8.440 0.491 1.00 0.00 H new ATOM 62 N LYS A 5 -3.011 9.352 -2.507 1.00 0.00 N ATOM 63 CA LYS A 5 -2.451 8.286 -3.373 1.00 0.00 C ATOM 64 C LYS A 5 -1.339 7.650 -2.540 1.00 0.00 C ATOM 65 O LYS A 5 -1.004 6.490 -2.668 1.00 0.00 O ATOM 66 CB LYS A 5 -1.883 8.997 -4.604 1.00 0.00 C ATOM 67 CG LYS A 5 -2.976 9.836 -5.268 1.00 0.00 C ATOM 68 CD LYS A 5 -3.116 9.425 -6.736 1.00 0.00 C ATOM 69 CE LYS A 5 -2.489 10.497 -7.632 1.00 0.00 C ATOM 70 NZ LYS A 5 -2.341 9.849 -8.966 1.00 0.00 N ATOM 0 H LYS A 5 -3.080 10.280 -2.924 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.165 7.527 -3.694 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.048 9.635 -4.314 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.494 8.264 -5.311 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.924 9.695 -4.748 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.729 10.895 -5.198 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.627 8.465 -6.904 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.168 9.295 -6.989 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.123 11.382 -7.691 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.524 10.822 -7.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.917 10.524 -9.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.727 9.014 -8.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.276 9.556 -9.315 1.00 0.00 H new ATOM 84 N ALA A 6 -0.800 8.451 -1.649 1.00 0.00 N ATOM 85 CA ALA A 6 0.266 7.991 -0.727 1.00 0.00 C ATOM 86 C ALA A 6 -0.296 7.004 0.323 1.00 0.00 C ATOM 87 O ALA A 6 0.188 5.893 0.447 1.00 0.00 O ATOM 88 CB ALA A 6 0.750 9.277 -0.066 1.00 0.00 C ATOM 0 H ALA A 6 -1.068 9.428 -1.527 1.00 0.00 H new ATOM 0 HA ALA A 6 1.064 7.453 -1.239 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.546 9.045 0.641 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.128 9.958 -0.828 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.078 9.749 0.463 1.00 0.00 H new ATOM 94 N PHE A 7 -1.308 7.381 1.092 1.00 0.00 N ATOM 95 CA PHE A 7 -1.845 6.436 2.112 1.00 0.00 C ATOM 96 C PHE A 7 -2.610 5.292 1.443 1.00 0.00 C ATOM 97 O PHE A 7 -2.903 4.288 2.061 1.00 0.00 O ATOM 98 CB PHE A 7 -2.781 7.279 2.981 1.00 0.00 C ATOM 99 CG PHE A 7 -3.691 6.373 3.777 1.00 0.00 C ATOM 100 CD1 PHE A 7 -3.162 5.568 4.790 1.00 0.00 C ATOM 101 CD2 PHE A 7 -5.063 6.334 3.494 1.00 0.00 C ATOM 102 CE1 PHE A 7 -4.002 4.723 5.524 1.00 0.00 C ATOM 103 CE2 PHE A 7 -5.903 5.490 4.229 1.00 0.00 C ATOM 104 CZ PHE A 7 -5.373 4.684 5.242 1.00 0.00 C ATOM 0 H PHE A 7 -1.770 8.289 1.050 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.050 5.974 2.698 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.199 7.908 3.654 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -3.373 7.945 2.354 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.104 5.598 5.006 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.471 6.954 2.710 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.593 4.102 6.307 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.961 5.461 4.014 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.022 4.031 5.807 1.00 0.00 H new ATOM 114 N TYR A 8 -2.937 5.431 0.190 1.00 0.00 N ATOM 115 CA TYR A 8 -3.682 4.347 -0.500 1.00 0.00 C ATOM 116 C TYR A 8 -2.740 3.186 -0.820 1.00 0.00 C ATOM 117 O TYR A 8 -3.050 2.035 -0.583 1.00 0.00 O ATOM 118 CB TYR A 8 -4.215 4.975 -1.784 1.00 0.00 C ATOM 119 CG TYR A 8 -5.298 4.093 -2.355 1.00 0.00 C ATOM 120 CD1 TYR A 8 -6.505 3.932 -1.665 1.00 0.00 C ATOM 121 CD2 TYR A 8 -5.095 3.432 -3.572 1.00 0.00 C ATOM 122 CE1 TYR A 8 -7.508 3.110 -2.191 1.00 0.00 C ATOM 123 CE2 TYR A 8 -6.098 2.611 -4.099 1.00 0.00 C ATOM 124 CZ TYR A 8 -7.305 2.450 -3.409 1.00 0.00 C ATOM 125 OH TYR A 8 -8.294 1.639 -3.929 1.00 0.00 O ATOM 0 H TYR A 8 -2.721 6.246 -0.384 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.488 3.946 0.115 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.610 5.970 -1.580 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.408 5.095 -2.507 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.662 4.442 -0.726 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.164 3.556 -4.105 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.439 2.985 -1.657 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.941 2.102 -5.038 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.991 1.258 -4.780 1.00 0.00 H new ATOM 135 N ASP A 9 -1.591 3.482 -1.360 1.00 0.00 N ATOM 136 CA ASP A 9 -0.628 2.401 -1.699 1.00 0.00 C ATOM 137 C ASP A 9 -0.137 1.712 -0.428 1.00 0.00 C ATOM 138 O ASP A 9 -0.058 0.501 -0.361 1.00 0.00 O ATOM 139 CB ASP A 9 0.519 3.102 -2.424 1.00 0.00 C ATOM 140 CG ASP A 9 1.384 2.063 -3.138 1.00 0.00 C ATOM 141 OD1 ASP A 9 1.205 0.887 -2.871 1.00 0.00 O ATOM 142 OD2 ASP A 9 2.212 2.462 -3.941 1.00 0.00 O ATOM 0 H ASP A 9 -1.278 4.427 -1.581 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.077 1.624 -2.318 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.124 3.818 -3.144 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.122 3.666 -1.712 1.00 0.00 H new ATOM 147 N LYS A 10 0.177 2.464 0.591 1.00 0.00 N ATOM 148 CA LYS A 10 0.641 1.830 1.852 1.00 0.00 C ATOM 149 C LYS A 10 -0.484 0.958 2.402 1.00 0.00 C ATOM 150 O LYS A 10 -0.262 -0.077 3.010 1.00 0.00 O ATOM 151 CB LYS A 10 0.938 2.994 2.794 1.00 0.00 C ATOM 152 CG LYS A 10 1.909 2.539 3.885 1.00 0.00 C ATOM 153 CD LYS A 10 1.124 2.162 5.143 1.00 0.00 C ATOM 154 CE LYS A 10 1.192 3.312 6.153 1.00 0.00 C ATOM 155 NZ LYS A 10 0.989 2.677 7.488 1.00 0.00 N ATOM 0 H LYS A 10 0.132 3.483 0.603 1.00 0.00 H new ATOM 0 HA LYS A 10 1.518 1.196 1.720 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.367 3.826 2.236 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.013 3.355 3.244 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.490 1.685 3.536 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.618 3.336 4.111 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.086 1.950 4.887 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.536 1.253 5.582 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.153 3.823 6.103 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.423 4.058 5.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.023 3.407 8.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.063 2.204 7.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.739 1.977 7.657 1.00 0.00 H new ATOM 169 N VAL A 11 -1.698 1.363 2.163 1.00 0.00 N ATOM 170 CA VAL A 11 -2.852 0.564 2.642 1.00 0.00 C ATOM 171 C VAL A 11 -2.903 -0.747 1.862 1.00 0.00 C ATOM 172 O VAL A 11 -3.165 -1.801 2.405 1.00 0.00 O ATOM 173 CB VAL A 11 -4.073 1.433 2.375 1.00 0.00 C ATOM 174 CG1 VAL A 11 -5.320 0.564 2.181 1.00 0.00 C ATOM 175 CG2 VAL A 11 -4.293 2.377 3.559 1.00 0.00 C ATOM 0 H VAL A 11 -1.939 2.214 1.656 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.792 0.302 3.698 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.901 2.009 1.466 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.183 1.203 1.991 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.170 -0.104 1.333 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.496 -0.026 3.081 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.167 3.000 3.370 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.453 1.793 4.465 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.416 3.011 3.687 1.00 0.00 H new ATOM 185 N ALA A 12 -2.627 -0.686 0.589 1.00 0.00 N ATOM 186 CA ALA A 12 -2.630 -1.924 -0.230 1.00 0.00 C ATOM 187 C ALA A 12 -1.510 -2.847 0.244 1.00 0.00 C ATOM 188 O ALA A 12 -1.601 -4.054 0.141 1.00 0.00 O ATOM 189 CB ALA A 12 -2.380 -1.464 -1.659 1.00 0.00 C ATOM 0 H ALA A 12 -2.400 0.170 0.083 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.566 -2.477 -0.150 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.369 -2.328 -2.323 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.173 -0.781 -1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.419 -0.952 -1.714 1.00 0.00 H new ATOM 195 N GLU A 13 -0.460 -2.286 0.783 1.00 0.00 N ATOM 196 CA GLU A 13 0.653 -3.132 1.281 1.00 0.00 C ATOM 197 C GLU A 13 0.154 -3.944 2.469 1.00 0.00 C ATOM 198 O GLU A 13 0.490 -5.099 2.634 1.00 0.00 O ATOM 199 CB GLU A 13 1.747 -2.157 1.707 1.00 0.00 C ATOM 200 CG GLU A 13 2.540 -1.709 0.479 1.00 0.00 C ATOM 201 CD GLU A 13 2.997 -0.262 0.664 1.00 0.00 C ATOM 202 OE1 GLU A 13 3.444 0.063 1.752 1.00 0.00 O ATOM 203 OE2 GLU A 13 2.890 0.498 -0.284 1.00 0.00 O ATOM 0 H GLU A 13 -0.329 -1.281 0.898 1.00 0.00 H new ATOM 0 HA GLU A 13 1.026 -3.831 0.533 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.305 -1.293 2.203 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.412 -2.633 2.428 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.404 -2.358 0.335 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.923 -1.795 -0.416 1.00 0.00 H new ATOM 210 N LYS A 14 -0.666 -3.348 3.291 1.00 0.00 N ATOM 211 CA LYS A 14 -1.210 -4.088 4.462 1.00 0.00 C ATOM 212 C LYS A 14 -2.146 -5.193 3.980 1.00 0.00 C ATOM 213 O LYS A 14 -2.070 -6.319 4.426 1.00 0.00 O ATOM 214 CB LYS A 14 -1.972 -3.050 5.282 1.00 0.00 C ATOM 215 CG LYS A 14 -1.982 -3.462 6.756 1.00 0.00 C ATOM 216 CD LYS A 14 -3.189 -4.361 7.025 1.00 0.00 C ATOM 217 CE LYS A 14 -4.468 -3.522 6.990 1.00 0.00 C ATOM 218 NZ LYS A 14 -4.650 -3.043 8.389 1.00 0.00 N ATOM 0 H LYS A 14 -0.982 -2.382 3.202 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.428 -4.563 5.054 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.505 -2.071 5.171 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.994 -2.960 4.913 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.060 -3.989 7.004 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.025 -2.578 7.392 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.240 -5.153 6.277 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.086 -4.846 7.996 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.374 -2.687 6.296 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.321 -4.116 6.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.509 -2.459 8.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.743 -3.860 9.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.826 -2.476 8.672 1.00 0.00 H new ATOM 232 N LEU A 15 -3.018 -4.888 3.063 1.00 0.00 N ATOM 233 CA LEU A 15 -3.938 -5.934 2.548 1.00 0.00 C ATOM 234 C LEU A 15 -3.128 -6.982 1.789 1.00 0.00 C ATOM 235 O LEU A 15 -3.504 -8.137 1.697 1.00 0.00 O ATOM 236 CB LEU A 15 -4.893 -5.201 1.615 1.00 0.00 C ATOM 237 CG LEU A 15 -6.146 -4.797 2.390 1.00 0.00 C ATOM 238 CD1 LEU A 15 -6.503 -3.347 2.064 1.00 0.00 C ATOM 239 CD2 LEU A 15 -7.307 -5.709 1.992 1.00 0.00 C ATOM 0 H LEU A 15 -3.133 -3.963 2.649 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.480 -6.452 3.339 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.408 -4.318 1.200 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.162 -5.841 0.775 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.958 -4.893 3.459 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.397 -3.059 2.617 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.676 -2.696 2.347 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.691 -3.250 0.995 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -8.201 -5.421 2.545 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.495 -5.613 0.923 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.054 -6.743 2.225 1.00 0.00 H new ATOM 251 N LYS A 16 -1.999 -6.584 1.266 1.00 0.00 N ATOM 252 CA LYS A 16 -1.141 -7.545 0.532 1.00 0.00 C ATOM 253 C LYS A 16 -0.613 -8.577 1.520 1.00 0.00 C ATOM 254 O LYS A 16 -0.665 -9.768 1.287 1.00 0.00 O ATOM 255 CB LYS A 16 -0.006 -6.708 -0.042 1.00 0.00 C ATOM 256 CG LYS A 16 0.422 -7.288 -1.390 1.00 0.00 C ATOM 257 CD LYS A 16 1.853 -7.816 -1.287 1.00 0.00 C ATOM 258 CE LYS A 16 1.825 -9.267 -0.800 1.00 0.00 C ATOM 259 NZ LYS A 16 3.002 -9.400 0.106 1.00 0.00 N ATOM 0 H LYS A 16 -1.637 -5.632 1.318 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.669 -8.080 -0.257 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.328 -5.674 -0.165 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.838 -6.699 0.647 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.253 -8.092 -1.683 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.360 -6.522 -2.163 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.345 -7.756 -2.258 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.431 -7.200 -0.598 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.896 -9.487 -0.274 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.891 -9.964 -1.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.046 -10.370 0.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.873 -9.192 -0.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.909 -8.731 0.896 1.00 0.00 H new ATOM 273 N GLU A 17 -0.139 -8.120 2.644 1.00 0.00 N ATOM 274 CA GLU A 17 0.356 -9.065 3.674 1.00 0.00 C ATOM 275 C GLU A 17 -0.808 -9.952 4.098 1.00 0.00 C ATOM 276 O GLU A 17 -0.773 -11.158 3.947 1.00 0.00 O ATOM 277 CB GLU A 17 0.825 -8.192 4.834 1.00 0.00 C ATOM 278 CG GLU A 17 2.313 -7.878 4.670 1.00 0.00 C ATOM 279 CD GLU A 17 3.143 -8.997 5.300 1.00 0.00 C ATOM 280 OE1 GLU A 17 3.277 -10.034 4.671 1.00 0.00 O ATOM 281 OE2 GLU A 17 3.631 -8.799 6.400 1.00 0.00 O ATOM 0 H GLU A 17 -0.074 -7.133 2.891 1.00 0.00 H new ATOM 0 HA GLU A 17 1.164 -9.706 3.322 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.249 -7.267 4.863 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.653 -8.704 5.781 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.560 -7.778 3.613 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.549 -6.925 5.144 1.00 0.00 H new ATOM 288 N ALA A 18 -1.847 -9.346 4.613 1.00 0.00 N ATOM 289 CA ALA A 18 -3.050 -10.128 5.039 1.00 0.00 C ATOM 290 C ALA A 18 -3.282 -11.334 4.112 1.00 0.00 C ATOM 291 O ALA A 18 -3.300 -12.463 4.561 1.00 0.00 O ATOM 292 CB ALA A 18 -4.218 -9.146 4.932 1.00 0.00 C ATOM 0 H ALA A 18 -1.915 -8.339 4.758 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.934 -10.529 6.046 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.141 -9.645 5.228 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.039 -8.294 5.588 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.308 -8.798 3.903 1.00 0.00 H new ATOM 298 N PHE A 19 -3.461 -11.108 2.826 1.00 0.00 N ATOM 299 CA PHE A 19 -3.691 -12.251 1.885 1.00 0.00 C ATOM 300 C PHE A 19 -2.838 -13.459 2.283 1.00 0.00 C ATOM 301 O PHE A 19 -3.240 -14.592 2.103 1.00 0.00 O ATOM 302 CB PHE A 19 -3.260 -11.734 0.511 1.00 0.00 C ATOM 303 CG PHE A 19 -3.945 -10.418 0.215 1.00 0.00 C ATOM 304 CD1 PHE A 19 -5.137 -10.083 0.870 1.00 0.00 C ATOM 305 CD2 PHE A 19 -3.385 -9.535 -0.713 1.00 0.00 C ATOM 306 CE1 PHE A 19 -5.765 -8.862 0.596 1.00 0.00 C ATOM 307 CE2 PHE A 19 -4.012 -8.315 -0.987 1.00 0.00 C ATOM 308 CZ PHE A 19 -5.203 -7.978 -0.334 1.00 0.00 C ATOM 0 H PHE A 19 -3.457 -10.185 2.393 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.731 -12.578 1.896 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.178 -11.604 0.485 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.512 -12.465 -0.257 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -5.571 -10.766 1.585 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.467 -9.795 -1.219 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -6.683 -8.602 1.102 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.577 -7.633 -1.703 1.00 0.00 H new ATOM 0 HZ PHE A 19 -5.688 -7.037 -0.547 1.00 0.00 H new HETATM 318 N NH2 A 20 -1.666 -13.265 2.824 1.00 0.00 N TER 321 NH2 A 20