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 -2.670 14.096 -2.423 1.00 0.00 C HETATM 2 O ACE A 1 -3.160 12.984 -2.486 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.515 15.316 -2.050 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.113 15.775 -1.147 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.491 16.039 -2.866 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.544 15.005 -1.872 1.00 0.00 H new ATOM 7 N ASP A 2 -1.401 14.286 -2.665 1.00 0.00 N ATOM 8 CA ASP A 2 -0.543 13.127 -3.023 1.00 0.00 C ATOM 9 C ASP A 2 -0.438 12.197 -1.831 1.00 0.00 C ATOM 10 O ASP A 2 -0.220 11.011 -1.970 1.00 0.00 O ATOM 11 CB ASP A 2 0.816 13.712 -3.391 1.00 0.00 C ATOM 12 CG ASP A 2 1.252 13.169 -4.754 1.00 0.00 C ATOM 13 OD1 ASP A 2 1.322 11.959 -4.892 1.00 0.00 O ATOM 14 OD2 ASP A 2 1.509 13.973 -5.635 1.00 0.00 O ATOM 0 H ASP A 2 -0.926 15.188 -2.630 1.00 0.00 H new ATOM 0 HA ASP A 2 -0.947 12.547 -3.852 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.759 14.800 -3.422 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.553 13.453 -2.631 1.00 0.00 H new ATOM 19 N TRP A 3 -0.637 12.714 -0.658 1.00 0.00 N ATOM 20 CA TRP A 3 -0.595 11.839 0.529 1.00 0.00 C ATOM 21 C TRP A 3 -1.698 10.781 0.349 1.00 0.00 C ATOM 22 O TRP A 3 -1.633 9.695 0.871 1.00 0.00 O ATOM 23 CB TRP A 3 -0.952 12.743 1.718 1.00 0.00 C ATOM 24 CG TRP A 3 -2.397 12.521 1.943 1.00 0.00 C ATOM 25 CD1 TRP A 3 -3.372 13.143 1.274 1.00 0.00 C ATOM 26 CD2 TRP A 3 -3.026 11.501 2.757 1.00 0.00 C ATOM 27 NE1 TRP A 3 -4.582 12.600 1.654 1.00 0.00 N ATOM 28 CE2 TRP A 3 -4.415 11.581 2.574 1.00 0.00 C ATOM 29 CE3 TRP A 3 -2.528 10.540 3.644 1.00 0.00 C ATOM 30 CZ2 TRP A 3 -5.282 10.720 3.238 1.00 0.00 C ATOM 31 CZ3 TRP A 3 -3.397 9.675 4.323 1.00 0.00 C ATOM 32 CH2 TRP A 3 -4.776 9.761 4.115 1.00 0.00 C ATOM 0 H TRP A 3 -0.826 13.699 -0.473 1.00 0.00 H new ATOM 0 HA TRP A 3 0.369 11.352 0.674 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.370 12.482 2.602 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.743 13.789 1.496 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.236 13.938 0.556 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.487 12.911 1.301 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.463 10.464 3.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.347 10.794 3.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.000 8.941 5.008 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -5.446 9.089 4.630 1.00 0.00 H new ATOM 43 N LEU A 4 -2.750 11.148 -0.354 1.00 0.00 N ATOM 44 CA LEU A 4 -3.886 10.213 -0.550 1.00 0.00 C ATOM 45 C LEU A 4 -3.447 9.142 -1.513 1.00 0.00 C ATOM 46 O LEU A 4 -3.533 7.965 -1.224 1.00 0.00 O ATOM 47 CB LEU A 4 -5.024 11.044 -1.117 1.00 0.00 C ATOM 48 CG LEU A 4 -6.183 11.009 -0.126 1.00 0.00 C ATOM 49 CD1 LEU A 4 -7.014 12.284 -0.268 1.00 0.00 C ATOM 50 CD2 LEU A 4 -7.062 9.792 -0.413 1.00 0.00 C ATOM 0 H LEU A 4 -2.861 12.060 -0.797 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.208 9.726 0.371 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.698 12.071 -1.284 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.338 10.649 -2.083 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.791 10.943 0.889 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.842 12.259 0.440 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.387 13.152 -0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.406 12.352 -1.283 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.890 9.766 0.295 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.454 9.857 -1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.469 8.883 -0.311 1.00 0.00 H new ATOM 62 N LYS A 5 -2.886 9.533 -2.627 1.00 0.00 N ATOM 63 CA LYS A 5 -2.349 8.499 -3.539 1.00 0.00 C ATOM 64 C LYS A 5 -1.452 7.635 -2.657 1.00 0.00 C ATOM 65 O LYS A 5 -1.261 6.453 -2.870 1.00 0.00 O ATOM 66 CB LYS A 5 -1.539 9.249 -4.594 1.00 0.00 C ATOM 67 CG LYS A 5 -2.411 9.502 -5.827 1.00 0.00 C ATOM 68 CD LYS A 5 -2.237 8.354 -6.820 1.00 0.00 C ATOM 69 CE LYS A 5 -2.736 8.792 -8.201 1.00 0.00 C ATOM 70 NZ LYS A 5 -1.551 9.397 -8.875 1.00 0.00 N ATOM 0 H LYS A 5 -2.781 10.500 -2.934 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.096 7.882 -4.037 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.182 10.196 -4.188 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.659 8.669 -4.871 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.457 9.588 -5.534 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.133 10.446 -6.295 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.188 8.064 -6.876 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.792 7.479 -6.482 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.120 7.944 -8.768 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.550 9.512 -8.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.820 9.719 -9.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.211 10.207 -8.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.795 8.687 -8.951 1.00 0.00 H new ATOM 84 N ALA A 6 -0.943 8.261 -1.619 1.00 0.00 N ATOM 85 CA ALA A 6 -0.094 7.568 -0.630 1.00 0.00 C ATOM 86 C ALA A 6 -0.952 6.653 0.266 1.00 0.00 C ATOM 87 O ALA A 6 -0.555 5.549 0.573 1.00 0.00 O ATOM 88 CB ALA A 6 0.524 8.699 0.188 1.00 0.00 C ATOM 0 H ALA A 6 -1.093 9.251 -1.423 1.00 0.00 H new ATOM 0 HA ALA A 6 0.658 6.930 -1.093 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.176 8.280 0.954 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.105 9.347 -0.468 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.267 9.279 0.663 1.00 0.00 H new ATOM 94 N PHE A 7 -2.126 7.088 0.699 1.00 0.00 N ATOM 95 CA PHE A 7 -2.957 6.206 1.566 1.00 0.00 C ATOM 96 C PHE A 7 -3.489 5.020 0.761 1.00 0.00 C ATOM 97 O PHE A 7 -3.746 3.966 1.301 1.00 0.00 O ATOM 98 CB PHE A 7 -4.101 7.095 2.058 1.00 0.00 C ATOM 99 CG PHE A 7 -5.077 6.278 2.873 1.00 0.00 C ATOM 100 CD1 PHE A 7 -5.944 5.385 2.234 1.00 0.00 C ATOM 101 CD2 PHE A 7 -5.122 6.421 4.267 1.00 0.00 C ATOM 102 CE1 PHE A 7 -6.856 4.633 2.986 1.00 0.00 C ATOM 103 CE2 PHE A 7 -6.033 5.669 5.020 1.00 0.00 C ATOM 104 CZ PHE A 7 -6.900 4.775 4.379 1.00 0.00 C ATOM 0 H PHE A 7 -2.528 8.001 0.487 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.389 5.787 2.397 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.704 7.911 2.662 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.613 7.547 1.208 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.910 5.275 1.160 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.454 7.111 4.761 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.525 3.944 2.492 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.067 5.778 6.094 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.603 4.195 4.959 1.00 0.00 H new ATOM 114 N TYR A 8 -3.648 5.175 -0.524 1.00 0.00 N ATOM 115 CA TYR A 8 -4.153 4.042 -1.343 1.00 0.00 C ATOM 116 C TYR A 8 -3.086 2.950 -1.433 1.00 0.00 C ATOM 117 O TYR A 8 -3.349 1.787 -1.196 1.00 0.00 O ATOM 118 CB TYR A 8 -4.439 4.631 -2.719 1.00 0.00 C ATOM 119 CG TYR A 8 -5.877 4.359 -3.087 1.00 0.00 C ATOM 120 CD1 TYR A 8 -6.872 5.276 -2.735 1.00 0.00 C ATOM 121 CD2 TYR A 8 -6.215 3.188 -3.774 1.00 0.00 C ATOM 122 CE1 TYR A 8 -8.207 5.025 -3.071 1.00 0.00 C ATOM 123 CE2 TYR A 8 -7.550 2.934 -4.111 1.00 0.00 C ATOM 124 CZ TYR A 8 -8.546 3.854 -3.758 1.00 0.00 C ATOM 125 OH TYR A 8 -9.863 3.607 -4.089 1.00 0.00 O ATOM 0 H TYR A 8 -3.451 6.033 -1.039 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.044 3.586 -0.912 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.249 5.704 -2.715 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.772 4.192 -3.461 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.610 6.179 -2.203 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.446 2.480 -4.044 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.975 5.734 -2.800 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.812 2.031 -4.642 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.926 2.752 -4.564 1.00 0.00 H new ATOM 135 N ASP A 9 -1.881 3.314 -1.770 1.00 0.00 N ATOM 136 CA ASP A 9 -0.803 2.295 -1.869 1.00 0.00 C ATOM 137 C ASP A 9 -0.530 1.683 -0.495 1.00 0.00 C ATOM 138 O ASP A 9 -0.266 0.504 -0.371 1.00 0.00 O ATOM 139 CB ASP A 9 0.421 3.054 -2.370 1.00 0.00 C ATOM 140 CG ASP A 9 0.342 3.208 -3.890 1.00 0.00 C ATOM 141 OD1 ASP A 9 -0.547 2.616 -4.481 1.00 0.00 O ATOM 142 OD2 ASP A 9 1.173 3.914 -4.436 1.00 0.00 O ATOM 0 H ASP A 9 -1.597 4.271 -1.981 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.071 1.475 -2.536 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.472 4.035 -1.897 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.330 2.520 -2.095 1.00 0.00 H new ATOM 147 N LYS A 10 -0.595 2.475 0.537 1.00 0.00 N ATOM 148 CA LYS A 10 -0.344 1.943 1.900 1.00 0.00 C ATOM 149 C LYS A 10 -1.502 1.034 2.314 1.00 0.00 C ATOM 150 O LYS A 10 -1.345 0.129 3.114 1.00 0.00 O ATOM 151 CB LYS A 10 -0.263 3.176 2.802 1.00 0.00 C ATOM 152 CG LYS A 10 -0.447 2.760 4.262 1.00 0.00 C ATOM 153 CD LYS A 10 -1.875 3.080 4.706 1.00 0.00 C ATOM 154 CE LYS A 10 -1.941 3.082 6.234 1.00 0.00 C ATOM 155 NZ LYS A 10 -2.121 4.511 6.608 1.00 0.00 N ATOM 0 H LYS A 10 -0.812 3.471 0.493 1.00 0.00 H new ATOM 0 HA LYS A 10 0.567 1.348 1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.700 3.670 2.673 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.031 3.896 2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.250 1.694 4.375 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.268 3.286 4.894 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.180 4.051 4.316 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.568 2.342 4.302 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.769 2.472 6.594 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.030 2.671 6.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.175 4.595 7.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.314 5.066 6.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.000 4.873 6.185 1.00 0.00 H new ATOM 169 N VAL A 11 -2.666 1.261 1.767 1.00 0.00 N ATOM 170 CA VAL A 11 -3.825 0.404 2.127 1.00 0.00 C ATOM 171 C VAL A 11 -3.704 -0.951 1.428 1.00 0.00 C ATOM 172 O VAL A 11 -3.979 -1.986 2.002 1.00 0.00 O ATOM 173 CB VAL A 11 -5.073 1.186 1.680 1.00 0.00 C ATOM 174 CG1 VAL A 11 -5.604 0.674 0.334 1.00 0.00 C ATOM 175 CG2 VAL A 11 -6.165 1.035 2.740 1.00 0.00 C ATOM 0 H VAL A 11 -2.861 1.999 1.091 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.877 0.189 3.194 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.796 2.233 1.561 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.485 1.248 0.048 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.834 0.789 -0.428 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.871 -0.379 0.425 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.052 1.587 2.430 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.416 -0.019 2.856 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.806 1.430 3.691 1.00 0.00 H new ATOM 185 N ALA A 12 -3.280 -0.953 0.194 1.00 0.00 N ATOM 186 CA ALA A 12 -3.127 -2.235 -0.534 1.00 0.00 C ATOM 187 C ALA A 12 -1.864 -2.951 -0.054 1.00 0.00 C ATOM 188 O ALA A 12 -1.718 -4.150 -0.197 1.00 0.00 O ATOM 189 CB ALA A 12 -3.003 -1.845 -2.001 1.00 0.00 C ATOM 0 H ALA A 12 -3.034 -0.119 -0.339 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.964 -2.914 -0.369 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.886 -2.743 -2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.901 -1.311 -2.313 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.133 -1.201 -2.134 1.00 0.00 H new ATOM 195 N GLU A 13 -0.953 -2.217 0.519 1.00 0.00 N ATOM 196 CA GLU A 13 0.304 -2.835 1.019 1.00 0.00 C ATOM 197 C GLU A 13 0.026 -3.607 2.307 1.00 0.00 C ATOM 198 O GLU A 13 0.576 -4.665 2.540 1.00 0.00 O ATOM 199 CB GLU A 13 1.244 -1.662 1.285 1.00 0.00 C ATOM 200 CG GLU A 13 2.658 -2.186 1.547 1.00 0.00 C ATOM 201 CD GLU A 13 3.189 -1.592 2.853 1.00 0.00 C ATOM 202 OE1 GLU A 13 2.945 -0.420 3.090 1.00 0.00 O ATOM 203 OE2 GLU A 13 3.830 -2.319 3.594 1.00 0.00 O ATOM 0 H GLU A 13 -1.026 -1.210 0.663 1.00 0.00 H new ATOM 0 HA GLU A 13 0.733 -3.542 0.309 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.249 -0.986 0.430 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.893 -1.089 2.143 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.648 -3.274 1.608 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.315 -1.919 0.720 1.00 0.00 H new ATOM 210 N LYS A 14 -0.827 -3.086 3.147 1.00 0.00 N ATOM 211 CA LYS A 14 -1.143 -3.794 4.414 1.00 0.00 C ATOM 212 C LYS A 14 -2.035 -5.001 4.129 1.00 0.00 C ATOM 213 O LYS A 14 -1.842 -6.067 4.678 1.00 0.00 O ATOM 214 CB LYS A 14 -1.865 -2.768 5.282 1.00 0.00 C ATOM 215 CG LYS A 14 -0.836 -2.011 6.125 1.00 0.00 C ATOM 216 CD LYS A 14 -1.492 -1.530 7.420 1.00 0.00 C ATOM 217 CE LYS A 14 -0.410 -1.122 8.426 1.00 0.00 C ATOM 218 NZ LYS A 14 0.012 0.249 8.016 1.00 0.00 N ATOM 0 H LYS A 14 -1.316 -2.202 3.008 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.250 -4.174 4.911 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.423 -2.072 4.656 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.588 -3.265 5.929 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.011 -2.659 6.353 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.446 -1.161 5.565 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.148 -0.685 7.214 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.113 -2.321 7.840 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.798 -1.126 9.444 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.430 -1.816 8.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.752 0.592 8.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.385 0.222 7.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.806 0.890 8.055 1.00 0.00 H new ATOM 232 N LEU A 15 -2.997 -4.854 3.264 1.00 0.00 N ATOM 233 CA LEU A 15 -3.873 -6.008 2.942 1.00 0.00 C ATOM 234 C LEU A 15 -3.088 -7.013 2.100 1.00 0.00 C ATOM 235 O LEU A 15 -3.372 -8.200 2.090 1.00 0.00 O ATOM 236 CB LEU A 15 -5.039 -5.423 2.144 1.00 0.00 C ATOM 237 CG LEU A 15 -6.102 -4.896 3.108 1.00 0.00 C ATOM 238 CD1 LEU A 15 -5.467 -3.886 4.064 1.00 0.00 C ATOM 239 CD2 LEU A 15 -7.217 -4.210 2.316 1.00 0.00 C ATOM 0 H LEU A 15 -3.213 -3.989 2.769 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.228 -6.530 3.831 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.685 -4.618 1.500 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.468 -6.186 1.494 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.518 -5.728 3.677 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.225 -3.510 4.752 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.672 -4.371 4.630 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.051 -3.056 3.493 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.974 -3.835 3.004 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.801 -3.379 1.746 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.672 -4.927 1.632 1.00 0.00 H new ATOM 251 N LYS A 16 -2.082 -6.543 1.408 1.00 0.00 N ATOM 252 CA LYS A 16 -1.258 -7.456 0.578 1.00 0.00 C ATOM 253 C LYS A 16 -0.445 -8.348 1.505 1.00 0.00 C ATOM 254 O LYS A 16 -0.429 -9.556 1.371 1.00 0.00 O ATOM 255 CB LYS A 16 -0.358 -6.535 -0.258 1.00 0.00 C ATOM 256 CG LYS A 16 0.962 -7.240 -0.589 1.00 0.00 C ATOM 257 CD LYS A 16 1.542 -6.668 -1.883 1.00 0.00 C ATOM 258 CE LYS A 16 2.915 -6.050 -1.594 1.00 0.00 C ATOM 259 NZ LYS A 16 3.770 -6.421 -2.758 1.00 0.00 N ATOM 0 H LYS A 16 -1.799 -5.563 1.385 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.844 -8.108 -0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.869 -6.254 -1.179 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.159 -5.614 0.290 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.671 -7.108 0.228 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.796 -8.312 -0.696 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.635 -7.454 -2.632 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.870 -5.914 -2.294 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.844 -4.967 -1.488 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.331 -6.435 -0.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.725 -6.030 -2.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.827 -7.457 -2.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.355 -6.035 -3.630 1.00 0.00 H new ATOM 273 N GLU A 17 0.207 -7.763 2.467 1.00 0.00 N ATOM 274 CA GLU A 17 0.987 -8.582 3.424 1.00 0.00 C ATOM 275 C GLU A 17 0.023 -9.537 4.120 1.00 0.00 C ATOM 276 O GLU A 17 0.207 -10.738 4.120 1.00 0.00 O ATOM 277 CB GLU A 17 1.591 -7.586 4.410 1.00 0.00 C ATOM 278 CG GLU A 17 2.740 -8.253 5.169 1.00 0.00 C ATOM 279 CD GLU A 17 2.230 -8.775 6.513 1.00 0.00 C ATOM 280 OE1 GLU A 17 1.063 -9.123 6.586 1.00 0.00 O ATOM 281 OE2 GLU A 17 3.015 -8.817 7.445 1.00 0.00 O ATOM 0 H GLU A 17 0.232 -6.756 2.630 1.00 0.00 H new ATOM 0 HA GLU A 17 1.771 -9.177 2.955 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.954 -6.706 3.878 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.829 -7.243 5.110 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.151 -9.074 4.580 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.548 -7.539 5.327 1.00 0.00 H new ATOM 288 N ALA A 18 -1.022 -9.001 4.694 1.00 0.00 N ATOM 289 CA ALA A 18 -2.035 -9.862 5.375 1.00 0.00 C ATOM 290 C ALA A 18 -2.260 -11.159 4.582 1.00 0.00 C ATOM 291 O ALA A 18 -1.968 -12.236 5.065 1.00 0.00 O ATOM 292 CB ALA A 18 -3.313 -9.023 5.403 1.00 0.00 C ATOM 0 H ALA A 18 -1.219 -8.000 4.721 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.716 -10.157 6.375 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.108 -9.588 5.890 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.131 -8.102 5.956 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.612 -8.781 4.383 1.00 0.00 H new ATOM 298 N PHE A 19 -2.778 -11.067 3.373 1.00 0.00 N ATOM 299 CA PHE A 19 -3.017 -12.301 2.556 1.00 0.00 C ATOM 300 C PHE A 19 -1.926 -13.345 2.821 1.00 0.00 C ATOM 301 O PHE A 19 -0.796 -13.187 2.401 1.00 0.00 O ATOM 302 CB PHE A 19 -2.948 -11.839 1.098 1.00 0.00 C ATOM 303 CG PHE A 19 -3.843 -10.642 0.890 1.00 0.00 C ATOM 304 CD1 PHE A 19 -4.987 -10.476 1.676 1.00 0.00 C ATOM 305 CD2 PHE A 19 -3.526 -9.700 -0.097 1.00 0.00 C ATOM 306 CE1 PHE A 19 -5.815 -9.364 1.479 1.00 0.00 C ATOM 307 CE2 PHE A 19 -4.355 -8.589 -0.294 1.00 0.00 C ATOM 308 CZ PHE A 19 -5.499 -8.422 0.493 1.00 0.00 C ATOM 0 H PHE A 19 -3.044 -10.192 2.921 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.973 -12.764 2.801 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.921 -11.584 0.837 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.253 -12.650 0.437 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -5.232 -11.205 2.435 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.643 -9.831 -0.705 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -6.697 -9.233 2.088 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.111 -7.861 -1.054 1.00 0.00 H new ATOM 0 HZ PHE A 19 -6.139 -7.566 0.340 1.00 0.00 H new HETATM 318 N NH2 A 20 -2.217 -14.415 3.508 1.00 0.00 N TER 321 NH2 A 20