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 -3.115 13.988 -2.912 1.00 0.00 C HETATM 2 O ACE A 1 -3.464 12.849 -3.157 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.139 15.100 -2.680 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.006 15.515 -1.681 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.996 15.886 -3.421 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.146 14.693 -2.772 1.00 0.00 H new ATOM 7 N ASP A 2 -1.852 14.307 -2.841 1.00 0.00 N ATOM 8 CA ASP A 2 -0.809 13.270 -3.060 1.00 0.00 C ATOM 9 C ASP A 2 -0.647 12.405 -1.819 1.00 0.00 C ATOM 10 O ASP A 2 -0.420 11.217 -1.911 1.00 0.00 O ATOM 11 CB ASP A 2 0.476 14.044 -3.357 1.00 0.00 C ATOM 12 CG ASP A 2 1.000 14.679 -2.068 1.00 0.00 C ATOM 13 OD1 ASP A 2 0.229 15.355 -1.407 1.00 0.00 O ATOM 14 OD2 ASP A 2 2.165 14.479 -1.764 1.00 0.00 O ATOM 0 H ASP A 2 -1.498 15.243 -2.640 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.069 12.596 -3.876 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.227 13.375 -3.777 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.284 14.815 -4.103 1.00 0.00 H new ATOM 19 N TRP A 3 -0.793 12.968 -0.660 1.00 0.00 N ATOM 20 CA TRP A 3 -0.678 12.134 0.555 1.00 0.00 C ATOM 21 C TRP A 3 -1.704 10.997 0.423 1.00 0.00 C ATOM 22 O TRP A 3 -1.582 9.956 1.021 1.00 0.00 O ATOM 23 CB TRP A 3 -1.082 13.046 1.721 1.00 0.00 C ATOM 24 CG TRP A 3 -2.512 12.752 1.955 1.00 0.00 C ATOM 25 CD1 TRP A 3 -3.509 13.256 1.225 1.00 0.00 C ATOM 26 CD2 TRP A 3 -3.092 11.770 2.847 1.00 0.00 C ATOM 27 NE1 TRP A 3 -4.691 12.679 1.638 1.00 0.00 N ATOM 28 CE2 TRP A 3 -4.480 11.753 2.642 1.00 0.00 C ATOM 29 CE3 TRP A 3 -2.554 10.920 3.818 1.00 0.00 C ATOM 30 CZ2 TRP A 3 -5.308 10.902 3.366 1.00 0.00 C ATOM 31 CZ3 TRP A 3 -3.383 10.065 4.557 1.00 0.00 C ATOM 32 CH2 TRP A 3 -4.761 10.054 4.328 1.00 0.00 C ATOM 0 H TRP A 3 -0.985 13.957 -0.503 1.00 0.00 H new ATOM 0 HA TRP A 3 0.320 11.720 0.701 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.485 12.839 2.610 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.930 14.096 1.472 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.407 13.993 0.442 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.607 12.907 1.251 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.490 10.922 4.000 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.372 10.898 3.183 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.956 9.413 5.305 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -5.400 9.392 4.894 1.00 0.00 H new ATOM 43 N LEU A 4 -2.760 11.246 -0.320 1.00 0.00 N ATOM 44 CA LEU A 4 -3.832 10.227 -0.467 1.00 0.00 C ATOM 45 C LEU A 4 -3.349 9.153 -1.409 1.00 0.00 C ATOM 46 O LEU A 4 -3.385 7.982 -1.089 1.00 0.00 O ATOM 47 CB LEU A 4 -5.045 10.962 -1.014 1.00 0.00 C ATOM 48 CG LEU A 4 -6.177 10.836 0.005 1.00 0.00 C ATOM 49 CD1 LEU A 4 -7.154 12.002 -0.160 1.00 0.00 C ATOM 50 CD2 LEU A 4 -6.918 9.515 -0.215 1.00 0.00 C ATOM 0 H LEU A 4 -2.918 12.116 -0.829 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.091 9.742 0.474 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.807 12.011 -1.190 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.347 10.538 -1.972 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.758 10.856 1.011 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.959 11.908 0.569 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.628 12.943 0.000 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.572 11.987 -1.167 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.725 9.425 0.512 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.333 9.494 -1.223 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.224 8.684 -0.091 1.00 0.00 H new ATOM 62 N LYS A 5 -2.804 9.537 -2.536 1.00 0.00 N ATOM 63 CA LYS A 5 -2.215 8.505 -3.425 1.00 0.00 C ATOM 64 C LYS A 5 -1.311 7.688 -2.506 1.00 0.00 C ATOM 65 O LYS A 5 -1.099 6.503 -2.671 1.00 0.00 O ATOM 66 CB LYS A 5 -1.404 9.277 -4.472 1.00 0.00 C ATOM 67 CG LYS A 5 -0.253 8.406 -4.982 1.00 0.00 C ATOM 68 CD LYS A 5 -0.040 8.662 -6.474 1.00 0.00 C ATOM 69 CE LYS A 5 1.029 9.745 -6.659 1.00 0.00 C ATOM 70 NZ LYS A 5 0.268 11.003 -6.899 1.00 0.00 N ATOM 0 H LYS A 5 -2.744 10.499 -2.869 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.926 7.854 -3.933 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.048 9.568 -5.302 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.011 10.196 -4.036 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.659 8.631 -4.430 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.477 7.353 -4.811 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.269 7.742 -6.971 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.975 8.976 -6.937 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.662 9.829 -5.776 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.684 9.514 -7.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.933 11.791 -7.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.320 10.896 -7.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.341 11.202 -6.080 1.00 0.00 H new ATOM 84 N ALA A 6 -0.826 8.364 -1.491 1.00 0.00 N ATOM 85 CA ALA A 6 0.022 7.729 -0.465 1.00 0.00 C ATOM 86 C ALA A 6 -0.826 6.786 0.419 1.00 0.00 C ATOM 87 O ALA A 6 -0.450 5.653 0.641 1.00 0.00 O ATOM 88 CB ALA A 6 0.563 8.905 0.341 1.00 0.00 C ATOM 0 H ALA A 6 -0.995 9.358 -1.338 1.00 0.00 H new ATOM 0 HA ALA A 6 0.819 7.115 -0.885 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.211 8.534 1.136 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.133 9.564 -0.314 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.268 9.459 0.779 1.00 0.00 H new ATOM 94 N PHE A 7 -1.973 7.224 0.927 1.00 0.00 N ATOM 95 CA PHE A 7 -2.792 6.311 1.775 1.00 0.00 C ATOM 96 C PHE A 7 -3.346 5.160 0.933 1.00 0.00 C ATOM 97 O PHE A 7 -3.740 4.135 1.453 1.00 0.00 O ATOM 98 CB PHE A 7 -3.929 7.177 2.315 1.00 0.00 C ATOM 99 CG PHE A 7 -4.811 6.347 3.217 1.00 0.00 C ATOM 100 CD1 PHE A 7 -4.239 5.562 4.225 1.00 0.00 C ATOM 101 CD2 PHE A 7 -6.203 6.363 3.048 1.00 0.00 C ATOM 102 CE1 PHE A 7 -5.056 4.793 5.063 1.00 0.00 C ATOM 103 CE2 PHE A 7 -7.019 5.594 3.888 1.00 0.00 C ATOM 104 CZ PHE A 7 -6.445 4.811 4.895 1.00 0.00 C ATOM 0 H PHE A 7 -2.359 8.158 0.787 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.207 5.863 2.579 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.524 8.026 2.866 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.514 7.583 1.490 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.167 5.549 4.356 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.646 6.968 2.271 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.614 4.186 5.839 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.091 5.606 3.758 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.075 4.220 5.543 1.00 0.00 H new ATOM 114 N TYR A 8 -3.380 5.315 -0.362 1.00 0.00 N ATOM 115 CA TYR A 8 -3.905 4.223 -1.223 1.00 0.00 C ATOM 116 C TYR A 8 -2.907 3.063 -1.271 1.00 0.00 C ATOM 117 O TYR A 8 -3.208 1.957 -0.877 1.00 0.00 O ATOM 118 CB TYR A 8 -4.073 4.843 -2.606 1.00 0.00 C ATOM 119 CG TYR A 8 -5.380 4.386 -3.210 1.00 0.00 C ATOM 120 CD1 TYR A 8 -6.590 4.745 -2.607 1.00 0.00 C ATOM 121 CD2 TYR A 8 -5.382 3.604 -4.372 1.00 0.00 C ATOM 122 CE1 TYR A 8 -7.803 4.326 -3.166 1.00 0.00 C ATOM 123 CE2 TYR A 8 -6.594 3.185 -4.932 1.00 0.00 C ATOM 124 CZ TYR A 8 -7.805 3.546 -4.329 1.00 0.00 C ATOM 125 OH TYR A 8 -9.001 3.134 -4.881 1.00 0.00 O ATOM 0 H TYR A 8 -3.067 6.149 -0.858 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.845 3.820 -0.846 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.055 5.930 -2.533 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.242 4.553 -3.249 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.588 5.346 -1.710 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.448 3.324 -4.836 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.737 4.604 -2.701 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.595 2.583 -5.829 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.824 2.602 -5.685 1.00 0.00 H new ATOM 135 N ASP A 9 -1.722 3.303 -1.756 1.00 0.00 N ATOM 136 CA ASP A 9 -0.722 2.204 -1.829 1.00 0.00 C ATOM 137 C ASP A 9 -0.384 1.690 -0.431 1.00 0.00 C ATOM 138 O ASP A 9 -0.077 0.529 -0.248 1.00 0.00 O ATOM 139 CB ASP A 9 0.511 2.825 -2.483 1.00 0.00 C ATOM 140 CG ASP A 9 1.091 3.891 -1.553 1.00 0.00 C ATOM 141 OD1 ASP A 9 1.543 3.530 -0.479 1.00 0.00 O ATOM 142 OD2 ASP A 9 1.071 5.052 -1.929 1.00 0.00 O ATOM 0 H ASP A 9 -1.404 4.208 -2.103 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.098 1.351 -2.394 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.257 2.056 -2.684 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.244 3.269 -3.442 1.00 0.00 H new ATOM 147 N LYS A 10 -0.443 2.534 0.558 1.00 0.00 N ATOM 148 CA LYS A 10 -0.135 2.073 1.935 1.00 0.00 C ATOM 149 C LYS A 10 -1.210 1.083 2.381 1.00 0.00 C ATOM 150 O LYS A 10 -0.952 0.140 3.107 1.00 0.00 O ATOM 151 CB LYS A 10 -0.171 3.336 2.791 1.00 0.00 C ATOM 152 CG LYS A 10 0.631 3.111 4.075 1.00 0.00 C ATOM 153 CD LYS A 10 0.318 4.228 5.074 1.00 0.00 C ATOM 154 CE LYS A 10 1.561 4.525 5.918 1.00 0.00 C ATOM 155 NZ LYS A 10 1.218 5.749 6.696 1.00 0.00 N ATOM 0 H LYS A 10 -0.690 3.520 0.472 1.00 0.00 H new ATOM 0 HA LYS A 10 0.828 1.568 2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.244 4.176 2.234 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.202 3.593 3.035 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.382 2.142 4.507 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.698 3.096 3.852 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.003 5.127 4.543 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.510 3.932 5.719 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.797 3.691 6.579 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.435 4.690 5.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.023 6.014 7.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.005 6.528 6.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.387 5.560 7.292 1.00 0.00 H new ATOM 169 N VAL A 11 -2.418 1.291 1.933 1.00 0.00 N ATOM 170 CA VAL A 11 -3.520 0.367 2.315 1.00 0.00 C ATOM 171 C VAL A 11 -3.372 -0.952 1.556 1.00 0.00 C ATOM 172 O VAL A 11 -3.506 -2.022 2.111 1.00 0.00 O ATOM 173 CB VAL A 11 -4.815 1.107 1.945 1.00 0.00 C ATOM 174 CG1 VAL A 11 -5.405 0.577 0.628 1.00 0.00 C ATOM 175 CG2 VAL A 11 -5.840 0.913 3.065 1.00 0.00 C ATOM 0 H VAL A 11 -2.688 2.060 1.320 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.514 0.111 3.375 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.581 2.164 1.817 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.320 1.121 0.394 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.683 0.718 -0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.630 -0.484 0.731 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.762 1.436 2.809 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.048 -0.150 3.188 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.442 1.315 3.997 1.00 0.00 H new ATOM 185 N ALA A 12 -3.088 -0.872 0.287 1.00 0.00 N ATOM 186 CA ALA A 12 -2.921 -2.111 -0.517 1.00 0.00 C ATOM 187 C ALA A 12 -1.676 -2.867 -0.055 1.00 0.00 C ATOM 188 O ALA A 12 -1.554 -4.060 -0.240 1.00 0.00 O ATOM 189 CB ALA A 12 -2.752 -1.628 -1.952 1.00 0.00 C ATOM 0 H ALA A 12 -2.964 -0.000 -0.228 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.766 -2.792 -0.415 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.623 -2.486 -2.612 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.637 -1.068 -2.254 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.875 -0.984 -2.018 1.00 0.00 H new ATOM 195 N GLU A 13 -0.751 -2.175 0.555 1.00 0.00 N ATOM 196 CA GLU A 13 0.489 -2.840 1.034 1.00 0.00 C ATOM 197 C GLU A 13 0.183 -3.702 2.252 1.00 0.00 C ATOM 198 O GLU A 13 0.637 -4.821 2.367 1.00 0.00 O ATOM 199 CB GLU A 13 1.433 -1.702 1.415 1.00 0.00 C ATOM 200 CG GLU A 13 2.876 -2.215 1.425 1.00 0.00 C ATOM 201 CD GLU A 13 3.840 -1.032 1.320 1.00 0.00 C ATOM 202 OE1 GLU A 13 3.667 -0.086 2.071 1.00 0.00 O ATOM 203 OE2 GLU A 13 4.734 -1.093 0.493 1.00 0.00 O ATOM 0 H GLU A 13 -0.804 -1.174 0.741 1.00 0.00 H new ATOM 0 HA GLU A 13 0.923 -3.493 0.277 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.333 -0.880 0.706 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.169 -1.310 2.397 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.068 -2.774 2.341 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.035 -2.902 0.594 1.00 0.00 H new ATOM 210 N LYS A 14 -0.573 -3.183 3.175 1.00 0.00 N ATOM 211 CA LYS A 14 -0.887 -3.976 4.393 1.00 0.00 C ATOM 212 C LYS A 14 -1.864 -5.110 4.082 1.00 0.00 C ATOM 213 O LYS A 14 -1.744 -6.194 4.611 1.00 0.00 O ATOM 214 CB LYS A 14 -1.498 -2.982 5.378 1.00 0.00 C ATOM 215 CG LYS A 14 -0.469 -1.899 5.711 1.00 0.00 C ATOM 216 CD LYS A 14 -0.974 -1.059 6.886 1.00 0.00 C ATOM 217 CE LYS A 14 -0.099 0.188 7.036 1.00 0.00 C ATOM 218 NZ LYS A 14 -0.049 0.444 8.501 1.00 0.00 N ATOM 0 H LYS A 14 -0.985 -2.251 3.140 1.00 0.00 H new ATOM 0 HA LYS A 14 0.005 -4.453 4.800 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.392 -2.530 4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.807 -3.497 6.287 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.488 -2.357 5.962 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.300 -1.263 4.842 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.012 -0.770 6.721 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.949 -1.646 7.804 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.899 0.022 6.629 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.525 1.037 6.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.534 1.285 8.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.012 0.604 8.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.367 -0.378 8.983 1.00 0.00 H new ATOM 232 N LEU A 15 -2.825 -4.883 3.237 1.00 0.00 N ATOM 233 CA LEU A 15 -3.783 -5.972 2.919 1.00 0.00 C ATOM 234 C LEU A 15 -3.100 -7.032 2.051 1.00 0.00 C ATOM 235 O LEU A 15 -3.456 -8.203 2.082 1.00 0.00 O ATOM 236 CB LEU A 15 -4.917 -5.298 2.156 1.00 0.00 C ATOM 237 CG LEU A 15 -6.220 -5.455 2.941 1.00 0.00 C ATOM 238 CD1 LEU A 15 -6.156 -4.614 4.216 1.00 0.00 C ATOM 239 CD2 LEU A 15 -7.393 -4.982 2.084 1.00 0.00 C ATOM 0 H LEU A 15 -2.988 -3.998 2.756 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.147 -6.478 3.813 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.693 -4.241 2.008 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.020 -5.743 1.166 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.357 -6.504 3.203 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.086 -4.727 4.774 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.321 -4.949 4.831 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.016 -3.565 3.954 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -8.321 -5.094 2.644 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.252 -3.934 1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.444 -5.580 1.174 1.00 0.00 H new ATOM 251 N LYS A 16 -2.113 -6.633 1.284 1.00 0.00 N ATOM 252 CA LYS A 16 -1.412 -7.622 0.419 1.00 0.00 C ATOM 253 C LYS A 16 -0.542 -8.527 1.285 1.00 0.00 C ATOM 254 O LYS A 16 -0.378 -9.697 1.003 1.00 0.00 O ATOM 255 CB LYS A 16 -0.588 -6.809 -0.591 1.00 0.00 C ATOM 256 CG LYS A 16 0.711 -6.298 0.039 1.00 0.00 C ATOM 257 CD LYS A 16 1.900 -7.041 -0.574 1.00 0.00 C ATOM 258 CE LYS A 16 1.865 -8.511 -0.143 1.00 0.00 C ATOM 259 NZ LYS A 16 3.034 -9.149 -0.813 1.00 0.00 N ATOM 0 H LYS A 16 -1.769 -5.675 1.223 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.103 -8.274 -0.115 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.356 -7.428 -1.458 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.178 -5.966 -0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.812 -5.226 -0.129 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.690 -6.451 1.118 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.865 -6.969 -1.661 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.834 -6.580 -0.254 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.935 -8.604 0.941 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.932 -8.987 -0.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.071 -10.157 -0.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.938 -9.053 -1.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.910 -8.682 -0.502 1.00 0.00 H new ATOM 273 N GLU A 17 -0.019 -8.013 2.365 1.00 0.00 N ATOM 274 CA GLU A 17 0.787 -8.868 3.263 1.00 0.00 C ATOM 275 C GLU A 17 -0.184 -9.760 4.027 1.00 0.00 C ATOM 276 O GLU A 17 -0.025 -10.963 4.106 1.00 0.00 O ATOM 277 CB GLU A 17 1.516 -7.910 4.200 1.00 0.00 C ATOM 278 CG GLU A 17 3.022 -8.160 4.109 1.00 0.00 C ATOM 279 CD GLU A 17 3.653 -8.016 5.496 1.00 0.00 C ATOM 280 OE1 GLU A 17 3.649 -6.912 6.013 1.00 0.00 O ATOM 281 OE2 GLU A 17 4.130 -9.011 6.015 1.00 0.00 O ATOM 0 H GLU A 17 -0.118 -7.041 2.658 1.00 0.00 H new ATOM 0 HA GLU A 17 1.506 -9.502 2.744 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.290 -6.878 3.931 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.173 -8.054 5.225 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.212 -9.158 3.714 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.477 -7.452 3.416 1.00 0.00 H new ATOM 288 N ALA A 18 -1.217 -9.166 4.562 1.00 0.00 N ATOM 289 CA ALA A 18 -2.243 -9.959 5.296 1.00 0.00 C ATOM 290 C ALA A 18 -2.549 -11.254 4.534 1.00 0.00 C ATOM 291 O ALA A 18 -2.168 -12.329 4.954 1.00 0.00 O ATOM 292 CB ALA A 18 -3.481 -9.062 5.345 1.00 0.00 C ATOM 0 H ALA A 18 -1.394 -8.162 4.522 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.909 -10.245 6.294 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.284 -9.578 5.872 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.239 -8.137 5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.803 -8.831 4.330 1.00 0.00 H new ATOM 298 N PHE A 19 -3.228 -11.172 3.412 1.00 0.00 N ATOM 299 CA PHE A 19 -3.532 -12.415 2.652 1.00 0.00 C ATOM 300 C PHE A 19 -2.722 -12.463 1.355 1.00 0.00 C ATOM 301 O PHE A 19 -2.266 -11.448 0.866 1.00 0.00 O ATOM 302 CB PHE A 19 -5.030 -12.361 2.350 1.00 0.00 C ATOM 303 CG PHE A 19 -5.401 -10.986 1.855 1.00 0.00 C ATOM 304 CD1 PHE A 19 -4.860 -10.505 0.657 1.00 0.00 C ATOM 305 CD2 PHE A 19 -6.285 -10.192 2.594 1.00 0.00 C ATOM 306 CE1 PHE A 19 -5.205 -9.229 0.196 1.00 0.00 C ATOM 307 CE2 PHE A 19 -6.631 -8.917 2.133 1.00 0.00 C ATOM 308 CZ PHE A 19 -6.090 -8.434 0.935 1.00 0.00 C ATOM 0 H PHE A 19 -3.578 -10.308 2.999 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.270 -13.307 3.221 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.286 -13.109 1.600 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.600 -12.601 3.247 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.177 -11.118 0.088 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.700 -10.563 3.520 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.789 -8.858 -0.729 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -7.316 -8.305 2.701 1.00 0.00 H new ATOM 0 HZ PHE A 19 -6.355 -7.449 0.581 1.00 0.00 H new HETATM 318 N NH2 A 20 -2.520 -13.613 0.774 1.00 0.00 N TER 321 NH2 A 20