USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 169 hydrogens (2 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 1 ARG N :NH3+ -163:sc= -0.12 (180deg=-0.56) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.596 4.800 13.926 1.00 0.00 N ATOM 2 CA ARG A 1 -15.281 4.977 14.607 1.00 0.00 C ATOM 3 C ARG A 1 -14.727 3.619 15.045 1.00 0.00 C ATOM 4 O ARG A 1 -15.181 3.034 16.009 1.00 0.00 O ATOM 5 CB ARG A 1 -15.580 5.855 15.823 1.00 0.00 C ATOM 6 CG ARG A 1 -15.436 7.329 15.438 1.00 0.00 C ATOM 7 CD ARG A 1 -16.723 8.077 15.791 1.00 0.00 C ATOM 8 NE ARG A 1 -17.758 7.515 14.878 1.00 0.00 N ATOM 9 CZ ARG A 1 -18.328 8.280 13.988 1.00 0.00 C ATOM 10 NH1 ARG A 1 -18.748 9.470 14.322 1.00 0.00 N ATOM 11 NH2 ARG A 1 -18.478 7.855 12.764 1.00 0.00 N ATOM 0 H1 ARG A 1 -16.826 5.659 13.387 1.00 0.00 H new ATOM 0 H2 ARG A 1 -16.545 3.988 13.278 1.00 0.00 H new ATOM 0 H3 ARG A 1 -17.335 4.629 14.637 1.00 0.00 H new ATOM 0 HA ARG A 1 -14.534 5.428 13.954 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -16.589 5.660 16.186 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -14.896 5.612 16.637 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -14.590 7.772 15.963 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -15.232 7.419 14.371 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -16.994 7.925 16.836 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -16.608 9.151 15.644 1.00 0.00 H new ATOM 0 HE ARG A 1 -18.021 6.532 14.949 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -18.631 9.802 15.279 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -19.194 10.068 13.626 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -18.150 6.925 12.503 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -18.924 8.453 12.068 1.00 0.00 H new ATOM 27 N ARG A 2 -13.749 3.112 14.344 1.00 0.00 N ATOM 28 CA ARG A 2 -13.167 1.791 14.721 1.00 0.00 C ATOM 29 C ARG A 2 -11.717 1.695 14.240 1.00 0.00 C ATOM 30 O ARG A 2 -11.327 2.328 13.278 1.00 0.00 O ATOM 31 CB ARG A 2 -14.039 0.756 14.009 1.00 0.00 C ATOM 32 CG ARG A 2 -15.412 0.696 14.682 1.00 0.00 C ATOM 33 CD ARG A 2 -16.030 -0.687 14.460 1.00 0.00 C ATOM 34 NE ARG A 2 -17.333 -0.423 13.788 1.00 0.00 N ATOM 35 CZ ARG A 2 -17.503 -0.758 12.538 1.00 0.00 C ATOM 36 NH1 ARG A 2 -17.386 -2.007 12.176 1.00 0.00 N ATOM 37 NH2 ARG A 2 -17.790 0.155 11.652 1.00 0.00 N ATOM 0 H ARG A 2 -13.328 3.555 13.527 1.00 0.00 H new ATOM 0 HA ARG A 2 -13.153 1.639 15.800 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -14.149 1.019 12.957 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -13.562 -0.223 14.044 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -15.315 0.895 15.749 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -16.064 1.467 14.272 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -15.386 -1.312 13.841 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -16.172 -1.212 15.405 1.00 0.00 H new ATOM 0 HE ARG A 2 -18.093 0.020 14.305 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -17.162 -2.720 12.870 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -17.519 -2.269 11.199 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -17.881 1.130 11.936 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -17.923 -0.106 10.675 1.00 0.00 H new ATOM 51 N TRP A 3 -10.917 0.909 14.905 1.00 0.00 N ATOM 52 CA TRP A 3 -9.490 0.773 14.492 1.00 0.00 C ATOM 53 C TRP A 3 -9.402 0.209 13.071 1.00 0.00 C ATOM 54 O TRP A 3 -9.129 -0.955 12.866 1.00 0.00 O ATOM 55 CB TRP A 3 -8.869 -0.195 15.504 1.00 0.00 C ATOM 56 CG TRP A 3 -9.693 -1.443 15.592 1.00 0.00 C ATOM 57 CD1 TRP A 3 -9.519 -2.543 14.823 1.00 0.00 C ATOM 58 CD2 TRP A 3 -10.804 -1.744 16.486 1.00 0.00 C ATOM 59 NE1 TRP A 3 -10.455 -3.495 15.182 1.00 0.00 N ATOM 60 CE2 TRP A 3 -11.269 -3.050 16.205 1.00 0.00 C ATOM 61 CE3 TRP A 3 -11.450 -1.017 17.504 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -12.335 -3.616 16.905 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -12.523 -1.583 18.212 1.00 0.00 C ATOM 64 CH2 TRP A 3 -12.965 -2.879 17.913 1.00 0.00 C ATOM 0 H TRP A 3 -11.189 0.354 15.717 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.970 1.731 14.482 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.850 -0.442 15.205 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.808 0.280 16.483 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -8.770 -2.658 14.053 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -10.535 -4.413 14.745 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -11.118 -0.017 17.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -12.671 -4.615 16.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -13.010 -1.016 18.991 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -13.791 -3.308 18.460 1.00 0.00 H new ATOM 75 N CYS A 4 -9.629 1.033 12.085 1.00 0.00 N ATOM 76 CA CYS A 4 -9.558 0.546 10.678 1.00 0.00 C ATOM 77 C CYS A 4 -8.836 1.569 9.798 1.00 0.00 C ATOM 78 O CYS A 4 -9.277 2.691 9.643 1.00 0.00 O ATOM 79 CB CYS A 4 -11.014 0.391 10.238 1.00 0.00 C ATOM 80 SG CYS A 4 -11.895 -0.650 11.428 1.00 0.00 S ATOM 0 H CYS A 4 -9.860 2.021 12.192 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.005 -0.390 10.593 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -11.491 1.369 10.171 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.060 -0.055 9.244 1.00 0.00 H new ATOM 85 N PHE A 5 -7.732 1.188 9.217 1.00 0.00 N ATOM 86 CA PHE A 5 -6.983 2.135 8.342 1.00 0.00 C ATOM 87 C PHE A 5 -5.748 1.444 7.756 1.00 0.00 C ATOM 88 O PHE A 5 -5.587 0.245 7.865 1.00 0.00 O ATOM 89 CB PHE A 5 -6.570 3.286 9.261 1.00 0.00 C ATOM 90 CG PHE A 5 -6.001 2.731 10.544 1.00 0.00 C ATOM 91 CD1 PHE A 5 -4.798 2.015 10.526 1.00 0.00 C ATOM 92 CD2 PHE A 5 -6.676 2.935 11.754 1.00 0.00 C ATOM 93 CE1 PHE A 5 -4.270 1.503 11.717 1.00 0.00 C ATOM 94 CE2 PHE A 5 -6.148 2.422 12.944 1.00 0.00 C ATOM 95 CZ PHE A 5 -4.945 1.706 12.926 1.00 0.00 C ATOM 0 H PHE A 5 -7.316 0.262 9.310 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.583 2.484 7.501 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.830 3.913 8.765 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.431 3.919 9.477 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.277 1.858 9.593 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.604 3.488 11.769 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.342 0.951 11.703 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.669 2.578 13.877 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.538 1.310 13.845 1.00 0.00 H new ATOM 105 N ARG A 6 -4.879 2.190 7.134 1.00 0.00 N ATOM 106 CA ARG A 6 -3.658 1.574 6.539 1.00 0.00 C ATOM 107 C ARG A 6 -2.766 2.649 5.911 1.00 0.00 C ATOM 108 O ARG A 6 -1.559 2.513 5.861 1.00 0.00 O ATOM 109 CB ARG A 6 -4.180 0.619 5.463 1.00 0.00 C ATOM 110 CG ARG A 6 -3.035 -0.262 4.963 1.00 0.00 C ATOM 111 CD ARG A 6 -3.604 -1.561 4.386 1.00 0.00 C ATOM 112 NE ARG A 6 -2.412 -2.364 3.995 1.00 0.00 N ATOM 113 CZ ARG A 6 -2.568 -3.529 3.429 1.00 0.00 C ATOM 114 NH1 ARG A 6 -3.388 -3.661 2.423 1.00 0.00 N ATOM 115 NH2 ARG A 6 -1.903 -4.563 3.869 1.00 0.00 N ATOM 0 H ARG A 6 -4.960 3.199 7.011 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.054 1.060 7.287 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.979 -0.001 5.869 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.605 1.185 4.635 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.462 0.266 4.201 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.349 -0.484 5.781 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.210 -2.088 5.123 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.246 -1.364 3.527 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.474 -2.003 4.170 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.907 -2.853 2.079 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.510 -4.572 1.981 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.262 -4.460 4.655 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.025 -5.474 3.426 1.00 0.00 H new ATOM 129 N VAL A 7 -3.346 3.715 5.431 1.00 0.00 N ATOM 130 CA VAL A 7 -2.526 4.791 4.806 1.00 0.00 C ATOM 131 C VAL A 7 -3.237 6.140 4.928 1.00 0.00 C ATOM 132 O VAL A 7 -4.298 6.346 4.376 1.00 0.00 O ATOM 133 CB VAL A 7 -2.396 4.388 3.339 1.00 0.00 C ATOM 134 CG1 VAL A 7 -1.567 5.437 2.595 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.702 3.028 3.242 1.00 0.00 C ATOM 0 H VAL A 7 -4.351 3.887 5.445 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.555 4.900 5.288 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.388 4.322 2.891 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.473 5.151 1.547 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.061 6.406 2.663 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.576 5.502 3.043 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.609 2.741 2.195 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.710 3.093 3.690 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.291 2.280 3.773 1.00 0.00 H new ATOM 145 N CYS A 8 -2.657 7.061 5.649 1.00 0.00 N ATOM 146 CA CYS A 8 -3.299 8.400 5.805 1.00 0.00 C ATOM 147 C CYS A 8 -2.650 9.416 4.863 1.00 0.00 C ATOM 148 O CYS A 8 -1.516 9.812 5.046 1.00 0.00 O ATOM 149 CB CYS A 8 -3.061 8.793 7.264 1.00 0.00 C ATOM 150 SG CYS A 8 -4.385 8.115 8.294 1.00 0.00 S ATOM 0 H CYS A 8 -1.768 6.946 6.136 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.361 8.375 5.559 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.095 8.417 7.600 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.031 9.878 7.359 1.00 0.00 H new ATOM 155 N TYR A 9 -3.364 9.843 3.859 1.00 0.00 N ATOM 156 CA TYR A 9 -2.795 10.837 2.904 1.00 0.00 C ATOM 157 C TYR A 9 -3.032 12.257 3.424 1.00 0.00 C ATOM 158 O TYR A 9 -3.382 13.150 2.678 1.00 0.00 O ATOM 159 CB TYR A 9 -3.556 10.611 1.598 1.00 0.00 C ATOM 160 CG TYR A 9 -2.961 11.474 0.512 1.00 0.00 C ATOM 161 CD1 TYR A 9 -1.596 11.384 0.213 1.00 0.00 C ATOM 162 CD2 TYR A 9 -3.775 12.365 -0.198 1.00 0.00 C ATOM 163 CE1 TYR A 9 -1.046 12.184 -0.795 1.00 0.00 C ATOM 164 CE2 TYR A 9 -3.225 13.165 -1.207 1.00 0.00 C ATOM 165 CZ TYR A 9 -1.860 13.074 -1.505 1.00 0.00 C ATOM 166 OH TYR A 9 -1.317 13.862 -2.499 1.00 0.00 O ATOM 0 H TYR A 9 -4.319 9.546 3.658 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.719 10.719 2.773 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.504 9.561 1.312 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.610 10.853 1.733 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.968 10.697 0.760 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.828 12.435 0.033 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.007 12.115 -1.025 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.853 13.852 -1.755 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.019 14.422 -2.892 1.00 0.00 H new ATOM 176 N ARG A 10 -2.848 12.471 4.696 1.00 0.00 N ATOM 177 CA ARG A 10 -3.066 13.829 5.265 1.00 0.00 C ATOM 178 C ARG A 10 -4.521 14.255 5.056 1.00 0.00 C ATOM 179 O ARG A 10 -4.801 15.360 4.635 1.00 0.00 O ATOM 180 CB ARG A 10 -2.119 14.744 4.486 1.00 0.00 C ATOM 181 CG ARG A 10 -1.045 15.297 5.428 1.00 0.00 C ATOM 182 CD ARG A 10 -1.662 16.362 6.339 1.00 0.00 C ATOM 183 NE ARG A 10 -0.743 17.530 6.239 1.00 0.00 N ATOM 184 CZ ARG A 10 -0.192 18.022 7.316 1.00 0.00 C ATOM 185 NH1 ARG A 10 -0.865 18.061 8.434 1.00 0.00 N ATOM 186 NH2 ARG A 10 1.030 18.475 7.274 1.00 0.00 N ATOM 0 H ARG A 10 -2.555 11.762 5.368 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.873 13.867 6.337 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.652 14.191 3.671 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.678 15.564 4.035 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.623 14.491 6.028 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.227 15.727 4.851 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.670 16.623 6.016 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.739 16.007 7.367 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.544 17.946 5.329 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.821 17.707 8.466 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.435 18.445 9.275 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.555 18.445 6.400 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.461 18.859 8.115 1.00 0.00 H new ATOM 200 N GLY A 11 -5.449 13.385 5.347 1.00 0.00 N ATOM 201 CA GLY A 11 -6.885 13.736 5.166 1.00 0.00 C ATOM 202 C GLY A 11 -7.655 12.501 4.694 1.00 0.00 C ATOM 203 O GLY A 11 -8.786 12.279 5.076 1.00 0.00 O ATOM 0 H GLY A 11 -5.274 12.445 5.703 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.302 14.102 6.104 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.985 14.541 4.438 1.00 0.00 H new ATOM 207 N PHE A 12 -7.050 11.694 3.865 1.00 0.00 N ATOM 208 CA PHE A 12 -7.748 10.474 3.368 1.00 0.00 C ATOM 209 C PHE A 12 -7.061 9.214 3.904 1.00 0.00 C ATOM 210 O PHE A 12 -6.061 8.769 3.378 1.00 0.00 O ATOM 211 CB PHE A 12 -7.629 10.543 1.845 1.00 0.00 C ATOM 212 CG PHE A 12 -8.989 10.336 1.223 1.00 0.00 C ATOM 213 CD1 PHE A 12 -9.633 9.099 1.343 1.00 0.00 C ATOM 214 CD2 PHE A 12 -9.608 11.383 0.528 1.00 0.00 C ATOM 215 CE1 PHE A 12 -10.895 8.908 0.766 1.00 0.00 C ATOM 216 CE2 PHE A 12 -10.869 11.192 -0.048 1.00 0.00 C ATOM 217 CZ PHE A 12 -11.513 9.954 0.071 1.00 0.00 C ATOM 0 H PHE A 12 -6.103 11.827 3.511 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.787 10.431 3.695 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.223 11.509 1.545 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.935 9.782 1.489 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -9.157 8.292 1.880 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.112 12.338 0.437 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -11.391 7.953 0.857 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -11.346 11.999 -0.584 1.00 0.00 H new ATOM 0 HZ PHE A 12 -12.486 9.806 -0.373 1.00 0.00 H new ATOM 227 N CYS A 13 -7.593 8.635 4.946 1.00 0.00 N ATOM 228 CA CYS A 13 -6.971 7.402 5.513 1.00 0.00 C ATOM 229 C CYS A 13 -7.738 6.165 5.051 1.00 0.00 C ATOM 230 O CYS A 13 -8.951 6.156 4.997 1.00 0.00 O ATOM 231 CB CYS A 13 -7.076 7.564 7.030 1.00 0.00 C ATOM 232 SG CYS A 13 -6.064 8.967 7.562 1.00 0.00 S ATOM 0 H CYS A 13 -8.430 8.961 5.429 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.938 7.275 5.189 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.115 7.722 7.318 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.743 6.653 7.527 1.00 0.00 H new ATOM 237 N TYR A 14 -7.035 5.119 4.716 1.00 0.00 N ATOM 238 CA TYR A 14 -7.724 3.879 4.255 1.00 0.00 C ATOM 239 C TYR A 14 -8.720 3.401 5.315 1.00 0.00 C ATOM 240 O TYR A 14 -8.735 3.884 6.430 1.00 0.00 O ATOM 241 CB TYR A 14 -6.607 2.854 4.066 1.00 0.00 C ATOM 242 CG TYR A 14 -6.613 2.366 2.638 1.00 0.00 C ATOM 243 CD1 TYR A 14 -7.475 1.331 2.259 1.00 0.00 C ATOM 244 CD2 TYR A 14 -5.758 2.948 1.695 1.00 0.00 C ATOM 245 CE1 TYR A 14 -7.482 0.876 0.934 1.00 0.00 C ATOM 246 CE2 TYR A 14 -5.765 2.493 0.371 1.00 0.00 C ATOM 247 CZ TYR A 14 -6.627 1.457 -0.009 1.00 0.00 C ATOM 248 OH TYR A 14 -6.634 1.009 -1.314 1.00 0.00 O ATOM 0 H TYR A 14 -6.017 5.068 4.741 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.291 4.038 3.338 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.643 3.302 4.305 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.747 2.016 4.749 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.135 0.883 2.988 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.094 3.747 1.988 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.147 0.077 0.641 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.105 2.941 -0.357 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.982 1.519 -1.839 1.00 0.00 H new ATOM 258 N ARG A 15 -9.552 2.455 4.976 1.00 0.00 N ATOM 259 CA ARG A 15 -10.548 1.945 5.964 1.00 0.00 C ATOM 260 C ARG A 15 -10.482 0.418 6.037 1.00 0.00 C ATOM 261 O ARG A 15 -11.316 -0.276 5.489 1.00 0.00 O ATOM 262 CB ARG A 15 -11.906 2.400 5.429 1.00 0.00 C ATOM 263 CG ARG A 15 -13.018 1.626 6.138 1.00 0.00 C ATOM 264 CD ARG A 15 -13.696 0.679 5.144 1.00 0.00 C ATOM 265 NE ARG A 15 -15.122 1.106 5.119 1.00 0.00 N ATOM 266 CZ ARG A 15 -15.441 2.288 4.669 1.00 0.00 C ATOM 267 NH1 ARG A 15 -14.696 2.865 3.767 1.00 0.00 N ATOM 268 NH2 ARG A 15 -16.504 2.894 5.123 1.00 0.00 N ATOM 0 H ARG A 15 -9.586 2.012 4.058 1.00 0.00 H new ATOM 0 HA ARG A 15 -10.362 2.319 6.971 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -12.033 3.470 5.591 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -11.960 2.232 4.353 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -12.606 1.059 6.973 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -13.750 2.319 6.553 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -13.244 0.754 4.155 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -13.600 -0.360 5.460 1.00 0.00 H new ATOM 0 HE ARG A 15 -15.850 0.474 5.454 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -13.864 2.392 3.414 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -14.945 3.789 3.415 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -17.085 2.443 5.830 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -16.753 3.818 4.771 1.00 0.00 H new ATOM 282 N LYS A 16 -9.497 -0.112 6.711 1.00 0.00 N ATOM 283 CA LYS A 16 -9.379 -1.594 6.819 1.00 0.00 C ATOM 284 C LYS A 16 -9.138 -2.000 8.274 1.00 0.00 C ATOM 285 O LYS A 16 -8.109 -1.704 8.849 1.00 0.00 O ATOM 286 CB LYS A 16 -8.174 -1.960 5.952 1.00 0.00 C ATOM 287 CG LYS A 16 -7.957 -3.474 5.994 1.00 0.00 C ATOM 288 CD LYS A 16 -6.650 -3.825 5.280 1.00 0.00 C ATOM 289 CE LYS A 16 -6.920 -4.884 4.209 1.00 0.00 C ATOM 290 NZ LYS A 16 -7.047 -4.120 2.936 1.00 0.00 N ATOM 0 H LYS A 16 -8.769 0.417 7.191 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.285 -2.106 6.493 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.339 -1.634 4.925 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.284 -1.444 6.311 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.922 -3.818 7.028 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.793 -3.985 5.516 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.222 -2.932 4.824 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.920 -4.197 5.998 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.107 -5.608 4.156 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.830 -5.443 4.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.233 -4.779 2.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.833 -3.444 3.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.163 -3.604 2.751 1.00 0.00 H new ATOM 304 N CYS A 17 -10.079 -2.675 8.873 1.00 0.00 N ATOM 305 CA CYS A 17 -9.905 -3.102 10.290 1.00 0.00 C ATOM 306 C CYS A 17 -8.924 -4.274 10.374 1.00 0.00 C ATOM 307 O CYS A 17 -8.867 -5.113 9.498 1.00 0.00 O ATOM 308 CB CYS A 17 -11.299 -3.537 10.747 1.00 0.00 C ATOM 309 SG CYS A 17 -12.497 -2.244 10.341 1.00 0.00 S ATOM 0 H CYS A 17 -10.962 -2.950 8.442 1.00 0.00 H new ATOM 0 HA CYS A 17 -9.501 -2.305 10.914 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.578 -4.472 10.260 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -11.300 -3.724 11.821 1.00 0.00 H new ATOM 314 N ARG A 18 -8.148 -4.337 11.422 1.00 0.00 N ATOM 315 CA ARG A 18 -7.171 -5.454 11.561 1.00 0.00 C ATOM 316 C ARG A 18 -7.848 -6.674 12.191 1.00 0.00 C ATOM 317 O ARG A 18 -7.455 -7.128 13.247 1.00 0.00 O ATOM 318 CB ARG A 18 -6.077 -4.912 12.479 1.00 0.00 C ATOM 319 CG ARG A 18 -5.244 -3.875 11.725 1.00 0.00 C ATOM 320 CD ARG A 18 -3.865 -4.457 11.409 1.00 0.00 C ATOM 321 NE ARG A 18 -3.545 -3.966 10.040 1.00 0.00 N ATOM 322 CZ ARG A 18 -2.363 -4.182 9.529 1.00 0.00 C ATOM 323 NH1 ARG A 18 -1.606 -5.130 10.009 1.00 0.00 N ATOM 324 NH2 ARG A 18 -1.938 -3.448 8.536 1.00 0.00 N ATOM 0 H ARG A 18 -8.149 -3.663 12.188 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.772 -5.776 10.599 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.522 -4.461 13.366 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.439 -5.727 12.822 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.749 -3.589 10.803 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.140 -2.971 12.325 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.121 -4.124 12.132 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.879 -5.546 11.445 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.249 -3.461 9.502 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.937 -5.704 10.785 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.683 -5.297 9.609 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.529 -2.707 8.160 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.015 -3.616 8.136 1.00 0.00 H new HETATM 338 N NH2 A 19 -8.859 -7.229 11.580 1.00 0.00 N TER 341 NH2 A 19