USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 157 hydrogens (0 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 NoAdj-H: A 1 LYS H1 : A 1 LYS N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 LYS H2 : A 1 LYS N : A 18 GLY C :(NH2R) USER MOD Single : A 1 LYS N :NH3+ 180:sc= -0.181 (180deg=-0.181) USER MOD Single : A 1 LYS NZ :NH3+ -163:sc= -0.0411 (180deg=-0.417) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 168:sc= -0.0352 (180deg=-0.213) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.482 0.693 1.931 1.00 0.00 N ATOM 2 CA LYS A 1 -11.728 -0.685 1.590 1.00 0.00 C ATOM 3 C LYS A 1 -10.836 -1.098 0.426 1.00 0.00 C ATOM 4 O LYS A 1 -10.754 -2.275 0.081 1.00 0.00 O ATOM 5 CB LYS A 1 -13.198 -0.908 1.234 1.00 0.00 C ATOM 6 CG LYS A 1 -13.689 -0.039 0.098 1.00 0.00 C ATOM 7 CD LYS A 1 -15.117 -0.347 -0.271 1.00 0.00 C ATOM 8 CE LYS A 1 -15.597 0.575 -1.376 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.542 1.998 -0.974 1.00 0.00 N ATOM 0 H3 LYS A 1 -12.094 0.968 2.726 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.494 -1.301 2.458 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.343 -1.955 0.967 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.809 -0.716 2.116 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.606 1.010 0.382 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.050 -0.185 -0.773 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.198 -1.384 -0.596 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.756 -0.236 0.605 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.984 0.425 -2.265 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.620 0.314 -1.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.131 2.564 -1.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.898 2.098 -0.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.559 2.334 -1.019 1.00 0.00 H new ATOM 23 N TRP A 2 -10.160 -0.128 -0.166 1.00 0.00 N ATOM 24 CA TRP A 2 -9.310 -0.378 -1.308 1.00 0.00 C ATOM 25 C TRP A 2 -7.942 -0.791 -0.807 1.00 0.00 C ATOM 26 O TRP A 2 -7.208 0.020 -0.251 1.00 0.00 O ATOM 27 CB TRP A 2 -9.185 0.901 -2.170 1.00 0.00 C ATOM 28 CG TRP A 2 -8.480 0.722 -3.505 1.00 0.00 C ATOM 29 CD1 TRP A 2 -7.235 0.198 -3.733 1.00 0.00 C ATOM 30 CD2 TRP A 2 -8.974 1.122 -4.792 1.00 0.00 C ATOM 31 NE1 TRP A 2 -6.948 0.225 -5.074 1.00 0.00 N ATOM 32 CE2 TRP A 2 -7.992 0.792 -5.743 1.00 0.00 C ATOM 33 CE3 TRP A 2 -10.152 1.717 -5.229 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -8.155 1.040 -7.099 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -10.312 1.965 -6.576 1.00 0.00 C ATOM 36 CH2 TRP A 2 -9.318 1.626 -7.496 1.00 0.00 C ATOM 0 H TRP A 2 -10.187 0.847 0.132 1.00 0.00 H new ATOM 0 HA TRP A 2 -9.741 -1.169 -1.922 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.185 1.292 -2.356 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.650 1.656 -1.594 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.575 -0.182 -2.967 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.090 -0.123 -5.502 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -10.928 1.980 -4.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.388 0.778 -7.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.222 2.430 -6.925 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.475 1.833 -8.544 1.00 0.00 H new ATOM 47 N CYS A 3 -7.594 -2.014 -0.994 1.00 0.00 N ATOM 48 CA CYS A 3 -6.312 -2.475 -0.564 1.00 0.00 C ATOM 49 C CYS A 3 -5.454 -2.724 -1.768 1.00 0.00 C ATOM 50 O CYS A 3 -5.856 -3.433 -2.693 1.00 0.00 O ATOM 51 CB CYS A 3 -6.442 -3.740 0.268 1.00 0.00 C ATOM 52 SG CYS A 3 -7.576 -3.593 1.703 1.00 0.00 S ATOM 0 H CYS A 3 -8.178 -2.720 -1.443 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.849 -1.713 0.063 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.792 -4.548 -0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.454 -4.025 0.629 1.00 0.00 H new ATOM 57 N PHE A 4 -4.303 -2.116 -1.777 1.00 0.00 N ATOM 58 CA PHE A 4 -3.381 -2.236 -2.864 1.00 0.00 C ATOM 59 C PHE A 4 -1.982 -2.337 -2.314 1.00 0.00 C ATOM 60 O PHE A 4 -1.739 -2.006 -1.145 1.00 0.00 O ATOM 61 CB PHE A 4 -3.518 -1.050 -3.854 1.00 0.00 C ATOM 62 CG PHE A 4 -3.165 0.325 -3.307 1.00 0.00 C ATOM 63 CD1 PHE A 4 -3.975 0.960 -2.370 1.00 0.00 C ATOM 64 CD2 PHE A 4 -2.039 0.991 -3.763 1.00 0.00 C ATOM 65 CE1 PHE A 4 -3.663 2.219 -1.902 1.00 0.00 C ATOM 66 CE2 PHE A 4 -1.723 2.252 -3.294 1.00 0.00 C ATOM 67 CZ PHE A 4 -2.535 2.866 -2.363 1.00 0.00 C ATOM 0 H PHE A 4 -3.976 -1.516 -1.019 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.608 -3.141 -3.428 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.883 -1.249 -4.717 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.546 -1.022 -4.215 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.860 0.460 -2.005 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.400 0.519 -4.494 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.301 2.698 -1.175 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.840 2.757 -3.657 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.288 3.851 -1.996 1.00 0.00 H new ATOM 77 N ARG A 5 -1.081 -2.801 -3.115 1.00 0.00 N ATOM 78 CA ARG A 5 0.273 -2.957 -2.691 1.00 0.00 C ATOM 79 C ARG A 5 1.015 -1.664 -2.889 1.00 0.00 C ATOM 80 O ARG A 5 1.013 -1.096 -3.983 1.00 0.00 O ATOM 81 CB ARG A 5 0.953 -4.080 -3.462 1.00 0.00 C ATOM 82 CG ARG A 5 2.355 -4.404 -2.979 1.00 0.00 C ATOM 83 CD ARG A 5 2.933 -5.579 -3.738 1.00 0.00 C ATOM 84 NE ARG A 5 2.152 -6.809 -3.540 1.00 0.00 N ATOM 85 CZ ARG A 5 2.426 -7.982 -4.122 1.00 0.00 C ATOM 86 NH1 ARG A 5 3.422 -8.076 -5.004 1.00 0.00 N ATOM 87 NH2 ARG A 5 1.693 -9.051 -3.841 1.00 0.00 N ATOM 0 H ARG A 5 -1.260 -3.082 -4.079 1.00 0.00 H new ATOM 0 HA ARG A 5 0.283 -3.219 -1.633 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.339 -4.978 -3.391 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.998 -3.807 -4.516 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.998 -3.533 -3.106 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.333 -4.631 -1.913 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.968 -5.340 -4.801 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.960 -5.748 -3.415 1.00 0.00 H new ATOM 0 HE ARG A 5 1.346 -6.765 -2.916 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.977 -7.252 -5.236 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.629 -8.972 -5.446 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.919 -8.979 -3.180 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.903 -9.945 -4.286 1.00 0.00 H new ATOM 101 N VAL A 6 1.591 -1.182 -1.845 1.00 0.00 N ATOM 102 CA VAL A 6 2.384 -0.001 -1.905 1.00 0.00 C ATOM 103 C VAL A 6 3.820 -0.397 -1.758 1.00 0.00 C ATOM 104 O VAL A 6 4.181 -1.050 -0.781 1.00 0.00 O ATOM 105 CB VAL A 6 2.026 1.002 -0.776 1.00 0.00 C ATOM 106 CG1 VAL A 6 2.869 2.269 -0.876 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.557 1.348 -0.817 1.00 0.00 C ATOM 0 H VAL A 6 1.526 -1.598 -0.916 1.00 0.00 H new ATOM 0 HA VAL A 6 2.195 0.491 -2.859 1.00 0.00 H new ATOM 0 HB VAL A 6 2.246 0.521 0.177 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.596 2.952 -0.072 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.925 2.011 -0.790 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.690 2.750 -1.838 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.327 2.052 -0.018 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.316 1.800 -1.779 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.034 0.442 -0.684 1.00 0.00 H new ATOM 117 N CYS A 7 4.610 -0.064 -2.723 1.00 0.00 N ATOM 118 CA CYS A 7 6.015 -0.291 -2.636 1.00 0.00 C ATOM 119 C CYS A 7 6.699 1.030 -2.485 1.00 0.00 C ATOM 120 O CYS A 7 6.567 1.919 -3.334 1.00 0.00 O ATOM 121 CB CYS A 7 6.541 -1.056 -3.848 1.00 0.00 C ATOM 122 SG CYS A 7 5.922 -2.769 -3.968 1.00 0.00 S ATOM 0 H CYS A 7 4.302 0.372 -3.592 1.00 0.00 H new ATOM 0 HA CYS A 7 6.226 -0.915 -1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.265 -0.516 -4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.630 -1.076 -3.808 1.00 0.00 H new ATOM 127 N TYR A 8 7.381 1.172 -1.394 1.00 0.00 N ATOM 128 CA TYR A 8 8.054 2.390 -1.045 1.00 0.00 C ATOM 129 C TYR A 8 9.357 2.061 -0.340 1.00 0.00 C ATOM 130 O TYR A 8 9.343 1.405 0.688 1.00 0.00 O ATOM 131 CB TYR A 8 7.133 3.203 -0.130 1.00 0.00 C ATOM 132 CG TYR A 8 7.720 4.498 0.398 1.00 0.00 C ATOM 133 CD1 TYR A 8 8.253 4.567 1.676 1.00 0.00 C ATOM 134 CD2 TYR A 8 7.730 5.647 -0.377 1.00 0.00 C ATOM 135 CE1 TYR A 8 8.776 5.737 2.166 1.00 0.00 C ATOM 136 CE2 TYR A 8 8.257 6.827 0.106 1.00 0.00 C ATOM 137 CZ TYR A 8 8.777 6.866 1.379 1.00 0.00 C ATOM 138 OH TYR A 8 9.293 8.035 1.871 1.00 0.00 O ATOM 0 H TYR A 8 7.490 0.430 -0.703 1.00 0.00 H new ATOM 0 HA TYR A 8 8.285 2.973 -1.937 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.218 3.434 -0.676 1.00 0.00 H new ATOM 0 HB3 TYR A 8 6.849 2.580 0.718 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.257 3.684 2.297 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.319 5.618 -1.375 1.00 0.00 H new ATOM 0 HE1 TYR A 8 9.185 5.772 3.165 1.00 0.00 H new ATOM 0 HE2 TYR A 8 8.261 7.714 -0.511 1.00 0.00 H new ATOM 0 HH TYR A 8 9.220 8.737 1.191 1.00 0.00 H new ATOM 148 N ARG A 9 10.477 2.485 -0.926 1.00 0.00 N ATOM 149 CA ARG A 9 11.835 2.266 -0.372 1.00 0.00 C ATOM 150 C ARG A 9 12.161 0.780 -0.243 1.00 0.00 C ATOM 151 O ARG A 9 12.971 0.367 0.599 1.00 0.00 O ATOM 152 CB ARG A 9 12.019 2.976 0.980 1.00 0.00 C ATOM 153 CG ARG A 9 11.899 4.482 0.906 1.00 0.00 C ATOM 154 CD ARG A 9 12.295 5.128 2.218 1.00 0.00 C ATOM 155 NE ARG A 9 12.192 6.589 2.158 1.00 0.00 N ATOM 156 CZ ARG A 9 12.345 7.424 3.193 1.00 0.00 C ATOM 157 NH1 ARG A 9 12.647 6.954 4.397 1.00 0.00 N ATOM 158 NH2 ARG A 9 12.203 8.729 3.017 1.00 0.00 N ATOM 0 H ARG A 9 10.479 2.997 -1.808 1.00 0.00 H new ATOM 0 HA ARG A 9 12.536 2.704 -1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.276 2.597 1.682 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.999 2.719 1.383 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.533 4.861 0.105 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.874 4.756 0.657 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.656 4.751 3.016 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.318 4.846 2.468 1.00 0.00 H new ATOM 0 HE ARG A 9 11.986 7.005 1.250 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.764 5.951 4.538 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.762 7.596 5.181 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.977 9.097 2.093 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.319 9.366 3.805 1.00 0.00 H new ATOM 172 N GLY A 10 11.544 -0.010 -1.091 1.00 0.00 N ATOM 173 CA GLY A 10 11.764 -1.432 -1.086 1.00 0.00 C ATOM 174 C GLY A 10 10.761 -2.151 -0.222 1.00 0.00 C ATOM 175 O GLY A 10 10.709 -3.382 -0.208 1.00 0.00 O ATOM 0 H GLY A 10 10.882 0.314 -1.796 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.704 -1.812 -2.106 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.771 -1.643 -0.726 1.00 0.00 H new ATOM 179 N ILE A 11 9.967 -1.391 0.487 1.00 0.00 N ATOM 180 CA ILE A 11 8.974 -1.924 1.387 1.00 0.00 C ATOM 181 C ILE A 11 7.673 -2.040 0.640 1.00 0.00 C ATOM 182 O ILE A 11 7.094 -1.032 0.241 1.00 0.00 O ATOM 183 CB ILE A 11 8.731 -0.966 2.577 1.00 0.00 C ATOM 184 CG1 ILE A 11 10.054 -0.549 3.209 1.00 0.00 C ATOM 185 CG2 ILE A 11 7.839 -1.642 3.619 1.00 0.00 C ATOM 186 CD1 ILE A 11 9.932 0.623 4.168 1.00 0.00 C ATOM 0 H ILE A 11 9.991 -0.372 0.456 1.00 0.00 H new ATOM 0 HA ILE A 11 9.326 -2.887 1.758 1.00 0.00 H new ATOM 0 HB ILE A 11 8.230 -0.072 2.206 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.476 -1.401 3.743 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.758 -0.288 2.418 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.673 -0.960 4.453 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.882 -1.901 3.166 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.325 -2.548 3.982 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.914 0.862 4.578 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.540 1.490 3.635 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.254 0.360 4.980 1.00 0.00 H new ATOM 198 N CYS A 12 7.241 -3.225 0.413 1.00 0.00 N ATOM 199 CA CYS A 12 5.979 -3.435 -0.219 1.00 0.00 C ATOM 200 C CYS A 12 4.997 -3.951 0.801 1.00 0.00 C ATOM 201 O CYS A 12 5.208 -5.007 1.403 1.00 0.00 O ATOM 202 CB CYS A 12 6.088 -4.390 -1.403 1.00 0.00 C ATOM 203 SG CYS A 12 7.175 -3.813 -2.754 1.00 0.00 S ATOM 0 H CYS A 12 7.745 -4.078 0.656 1.00 0.00 H new ATOM 0 HA CYS A 12 5.627 -2.483 -0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.457 -5.351 -1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.090 -4.562 -1.806 1.00 0.00 H new ATOM 208 N TYR A 13 3.955 -3.202 1.023 1.00 0.00 N ATOM 209 CA TYR A 13 2.970 -3.546 1.999 1.00 0.00 C ATOM 210 C TYR A 13 1.593 -3.398 1.417 1.00 0.00 C ATOM 211 O TYR A 13 1.368 -2.570 0.523 1.00 0.00 O ATOM 212 CB TYR A 13 3.147 -2.706 3.291 1.00 0.00 C ATOM 213 CG TYR A 13 3.168 -1.188 3.096 1.00 0.00 C ATOM 214 CD1 TYR A 13 4.309 -0.545 2.628 1.00 0.00 C ATOM 215 CD2 TYR A 13 2.061 -0.405 3.402 1.00 0.00 C ATOM 216 CE1 TYR A 13 4.351 0.818 2.469 1.00 0.00 C ATOM 217 CE2 TYR A 13 2.096 0.968 3.240 1.00 0.00 C ATOM 218 CZ TYR A 13 3.244 1.570 2.774 1.00 0.00 C ATOM 219 OH TYR A 13 3.288 2.933 2.624 1.00 0.00 O ATOM 0 H TYR A 13 3.767 -2.331 0.527 1.00 0.00 H new ATOM 0 HA TYR A 13 3.104 -4.590 2.281 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.338 -2.955 3.978 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.078 -3.005 3.773 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.182 -1.132 2.384 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.162 -0.875 3.771 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.249 1.295 2.106 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.228 1.565 3.478 1.00 0.00 H new ATOM 0 HH TYR A 13 2.424 3.318 2.881 1.00 0.00 H new ATOM 229 N ARG A 14 0.699 -4.217 1.875 1.00 0.00 N ATOM 230 CA ARG A 14 -0.659 -4.196 1.436 1.00 0.00 C ATOM 231 C ARG A 14 -1.397 -3.144 2.241 1.00 0.00 C ATOM 232 O ARG A 14 -1.737 -3.346 3.408 1.00 0.00 O ATOM 233 CB ARG A 14 -1.271 -5.588 1.603 1.00 0.00 C ATOM 234 CG ARG A 14 -2.715 -5.728 1.169 1.00 0.00 C ATOM 235 CD ARG A 14 -3.156 -7.174 1.312 1.00 0.00 C ATOM 236 NE ARG A 14 -4.589 -7.358 1.068 1.00 0.00 N ATOM 237 CZ ARG A 14 -5.141 -8.417 0.462 1.00 0.00 C ATOM 238 NH1 ARG A 14 -4.381 -9.401 -0.008 1.00 0.00 N ATOM 239 NH2 ARG A 14 -6.458 -8.483 0.328 1.00 0.00 N ATOM 0 H ARG A 14 0.897 -4.931 2.576 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.731 -3.939 0.379 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.670 -6.299 1.036 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.197 -5.874 2.652 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.351 -5.082 1.775 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.826 -5.405 0.134 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.591 -7.792 0.614 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.915 -7.525 2.315 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.217 -6.620 1.385 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.367 -9.354 0.091 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.812 -10.203 -0.468 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.045 -7.730 0.686 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.884 -9.287 -0.133 1.00 0.00 H new ATOM 253 N LYS A 15 -1.549 -2.003 1.646 1.00 0.00 N ATOM 254 CA LYS A 15 -2.180 -0.880 2.283 1.00 0.00 C ATOM 255 C LYS A 15 -3.655 -0.838 1.951 1.00 0.00 C ATOM 256 O LYS A 15 -4.044 -0.989 0.792 1.00 0.00 O ATOM 257 CB LYS A 15 -1.516 0.424 1.838 1.00 0.00 C ATOM 258 CG LYS A 15 -2.117 1.669 2.466 1.00 0.00 C ATOM 259 CD LYS A 15 -1.475 2.937 1.942 1.00 0.00 C ATOM 260 CE LYS A 15 -2.082 4.168 2.597 1.00 0.00 C ATOM 261 NZ LYS A 15 -1.838 4.210 4.055 1.00 0.00 N ATOM 0 H LYS A 15 -1.236 -1.818 0.693 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.065 -0.992 3.361 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.455 0.382 2.084 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.589 0.505 0.753 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.188 1.695 2.265 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.997 1.623 3.548 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.402 2.911 2.133 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.605 2.995 0.861 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.666 5.064 2.136 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.156 4.183 2.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.087 5.151 4.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.422 3.489 4.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.833 4.019 4.244 1.00 0.00 H new ATOM 275 N CYS A 16 -4.457 -0.623 2.947 1.00 0.00 N ATOM 276 CA CYS A 16 -5.872 -0.515 2.769 1.00 0.00 C ATOM 277 C CYS A 16 -6.327 0.907 2.978 1.00 0.00 C ATOM 278 O CYS A 16 -6.279 1.446 4.083 1.00 0.00 O ATOM 279 CB CYS A 16 -6.632 -1.475 3.684 1.00 0.00 C ATOM 280 SG CYS A 16 -6.357 -3.239 3.294 1.00 0.00 S ATOM 0 H CYS A 16 -4.147 -0.517 3.913 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.099 -0.801 1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.335 -1.290 4.716 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.698 -1.259 3.616 1.00 0.00 H new ATOM 285 N ARG A 17 -6.715 1.516 1.904 1.00 0.00 N ATOM 286 CA ARG A 17 -7.238 2.844 1.888 1.00 0.00 C ATOM 287 C ARG A 17 -8.740 2.716 1.915 1.00 0.00 C ATOM 288 O ARG A 17 -9.380 2.522 0.874 1.00 0.00 O ATOM 289 CB ARG A 17 -6.774 3.566 0.619 1.00 0.00 C ATOM 290 CG ARG A 17 -7.330 4.965 0.437 1.00 0.00 C ATOM 291 CD ARG A 17 -6.851 5.567 -0.867 1.00 0.00 C ATOM 292 NE ARG A 17 -7.263 4.773 -2.041 1.00 0.00 N ATOM 293 CZ ARG A 17 -6.497 4.545 -3.128 1.00 0.00 C ATOM 294 NH1 ARG A 17 -5.271 5.066 -3.205 1.00 0.00 N ATOM 295 NH2 ARG A 17 -6.972 3.810 -4.133 1.00 0.00 N ATOM 0 H ARG A 17 -6.675 1.086 0.980 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.889 3.425 2.742 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.686 3.622 0.629 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.054 2.965 -0.246 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.419 4.933 0.450 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.020 5.596 1.270 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.243 6.580 -0.962 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.764 5.646 -0.849 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.198 4.366 -2.030 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.911 5.638 -2.441 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.694 4.892 -4.028 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.913 3.421 -4.080 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.394 3.637 -4.956 1.00 0.00 H new ATOM 309 N GLY A 18 -9.282 2.714 3.101 1.00 0.00 N ATOM 310 CA GLY A 18 -10.682 2.492 3.269 1.00 0.00 C ATOM 311 C GLY A 18 -10.972 1.029 3.079 1.00 0.00 C ATOM 312 O GLY A 18 -10.682 0.208 3.955 1.00 0.00 O ATOM 0 H GLY A 18 -8.767 2.865 3.968 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.997 2.812 4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.246 3.084 2.549 1.00 0.00 H new TER 316 GLY A 18