USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 123 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 Single : A 1 LYS N :NH3+ -173:sc= 0 (180deg=-0.0566) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 152:sc= -0.158 (180deg=-1.02) USER MOD Single : A 8 GLN : amide:sc= -0.0333 K(o=-0.033,f=-0.83) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 166:sc=-0.000852 (180deg=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.925 -0.097 -1.245 1.00 74.12 N ATOM 2 CA LYS A 1 2.260 0.253 -1.713 1.00 4.00 C ATOM 3 C LYS A 1 3.168 -0.973 -1.734 1.00 41.34 C ATOM 4 O LYS A 1 3.919 -1.186 -2.688 1.00 15.43 O ATOM 5 CB LYS A 1 2.869 1.336 -0.819 1.00 32.22 C ATOM 6 CG LYS A 1 4.356 1.546 -1.044 1.00 41.13 C ATOM 7 CD LYS A 1 5.173 1.074 0.147 1.00 51.50 C ATOM 8 CE LYS A 1 5.108 2.069 1.296 1.00 34.32 C ATOM 9 NZ LYS A 1 6.435 2.254 1.945 1.00 1.50 N ATOM 0 H1 LYS A 1 0.294 0.723 -1.351 1.00 74.12 H new ATOM 0 H2 LYS A 1 0.558 -0.892 -1.806 1.00 74.12 H new ATOM 0 H3 LYS A 1 0.969 -0.372 -0.243 1.00 74.12 H new ATOM 0 HA LYS A 1 2.172 0.636 -2.730 1.00 4.00 H new ATOM 0 HB2 LYS A 1 2.347 2.277 -0.995 1.00 32.22 H new ATOM 0 HB3 LYS A 1 2.702 1.070 0.225 1.00 32.22 H new ATOM 0 HG2 LYS A 1 4.669 1.007 -1.938 1.00 41.13 H new ATOM 0 HG3 LYS A 1 4.552 2.603 -1.225 1.00 41.13 H new ATOM 0 HD2 LYS A 1 4.804 0.105 0.482 1.00 51.50 H new ATOM 0 HD3 LYS A 1 6.211 0.932 -0.155 1.00 51.50 H new ATOM 0 HE2 LYS A 1 4.748 3.029 0.925 1.00 34.32 H new ATOM 0 HE3 LYS A 1 4.387 1.722 2.036 1.00 34.32 H new ATOM 0 HZ1 LYS A 1 6.349 2.939 2.723 1.00 1.50 H new ATOM 0 HZ2 LYS A 1 6.767 1.343 2.321 1.00 1.50 H new ATOM 0 HZ3 LYS A 1 7.117 2.609 1.245 1.00 1.50 H new ATOM 23 N LEU A 2 3.094 -1.776 -0.679 1.00 60.43 N ATOM 24 CA LEU A 2 3.908 -2.983 -0.578 1.00 2.44 C ATOM 25 C LEU A 2 3.615 -3.937 -1.731 1.00 54.51 C ATOM 26 O LEU A 2 4.436 -4.787 -2.071 1.00 34.43 O ATOM 27 CB LEU A 2 3.651 -3.684 0.757 1.00 23.03 C ATOM 28 CG LEU A 2 4.847 -4.411 1.375 1.00 53.43 C ATOM 29 CD1 LEU A 2 5.211 -5.635 0.550 1.00 61.30 C ATOM 30 CD2 LEU A 2 6.038 -3.472 1.494 1.00 42.55 C ATOM 0 H LEU A 2 2.479 -1.614 0.119 1.00 60.43 H new ATOM 0 HA LEU A 2 4.956 -2.690 -0.632 1.00 2.44 H new ATOM 0 HB2 LEU A 2 3.294 -2.942 1.471 1.00 23.03 H new ATOM 0 HB3 LEU A 2 2.846 -4.405 0.617 1.00 23.03 H new ATOM 0 HG LEU A 2 4.570 -4.742 2.376 1.00 53.43 H new ATOM 0 HD11 LEU A 2 6.064 -6.140 1.004 1.00 61.30 H new ATOM 0 HD12 LEU A 2 4.361 -6.317 0.516 1.00 61.30 H new ATOM 0 HD13 LEU A 2 5.469 -5.327 -0.463 1.00 61.30 H new ATOM 0 HD21 LEU A 2 6.880 -4.006 1.936 1.00 42.55 H new ATOM 0 HD22 LEU A 2 6.317 -3.111 0.504 1.00 42.55 H new ATOM 0 HD23 LEU A 2 5.772 -2.626 2.128 1.00 42.55 H new ATOM 42 N GLY A 3 2.438 -3.787 -2.332 1.00 13.44 N ATOM 43 CA GLY A 3 2.057 -4.640 -3.442 1.00 65.10 C ATOM 44 C GLY A 3 3.010 -4.524 -4.615 1.00 64.11 C ATOM 45 O GLY A 3 3.019 -5.376 -5.504 1.00 24.44 O ATOM 0 H GLY A 3 1.742 -3.089 -2.069 1.00 13.44 H new ATOM 0 HA2 GLY A 3 2.024 -5.676 -3.105 1.00 65.10 H new ATOM 0 HA3 GLY A 3 1.050 -4.379 -3.768 1.00 65.10 H new ATOM 49 N PHE A 4 3.814 -3.466 -4.620 1.00 42.12 N ATOM 50 CA PHE A 4 4.774 -3.240 -5.695 1.00 12.23 C ATOM 51 C PHE A 4 6.038 -4.065 -5.477 1.00 65.31 C ATOM 52 O PHE A 4 6.675 -4.511 -6.432 1.00 54.25 O ATOM 53 CB PHE A 4 5.130 -1.754 -5.785 1.00 30.51 C ATOM 54 CG PHE A 4 6.597 -1.501 -5.982 1.00 42.21 C ATOM 55 CD1 PHE A 4 7.209 -1.800 -7.189 1.00 3.04 C ATOM 56 CD2 PHE A 4 7.364 -0.963 -4.961 1.00 41.34 C ATOM 57 CE1 PHE A 4 8.559 -1.568 -7.372 1.00 64.24 C ATOM 58 CE2 PHE A 4 8.715 -0.728 -5.139 1.00 73.44 C ATOM 59 CZ PHE A 4 9.313 -1.031 -6.347 1.00 53.40 C ATOM 0 H PHE A 4 3.820 -2.752 -3.892 1.00 42.12 H new ATOM 0 HA PHE A 4 4.314 -3.554 -6.632 1.00 12.23 H new ATOM 0 HB2 PHE A 4 4.578 -1.306 -6.611 1.00 30.51 H new ATOM 0 HB3 PHE A 4 4.802 -1.254 -4.874 1.00 30.51 H new ATOM 0 HD1 PHE A 4 6.625 -2.219 -7.995 1.00 3.04 H new ATOM 0 HD2 PHE A 4 6.901 -0.724 -4.015 1.00 41.34 H new ATOM 0 HE1 PHE A 4 9.025 -1.807 -8.317 1.00 64.24 H new ATOM 0 HE2 PHE A 4 9.302 -0.308 -4.335 1.00 73.44 H new ATOM 0 HZ PHE A 4 10.368 -0.848 -6.490 1.00 53.40 H new ATOM 69 N PHE A 5 6.397 -4.265 -4.213 1.00 44.22 N ATOM 70 CA PHE A 5 7.587 -5.035 -3.869 1.00 33.22 C ATOM 71 C PHE A 5 7.408 -6.505 -4.236 1.00 33.40 C ATOM 72 O PHE A 5 8.222 -7.081 -4.959 1.00 12.35 O ATOM 73 CB PHE A 5 7.890 -4.904 -2.375 1.00 20.32 C ATOM 74 CG PHE A 5 8.177 -3.495 -1.943 1.00 13.35 C ATOM 75 CD1 PHE A 5 7.156 -2.562 -1.853 1.00 71.22 C ATOM 76 CD2 PHE A 5 9.467 -3.102 -1.626 1.00 63.01 C ATOM 77 CE1 PHE A 5 7.416 -1.264 -1.455 1.00 61.34 C ATOM 78 CE2 PHE A 5 9.734 -1.806 -1.227 1.00 55.24 C ATOM 79 CZ PHE A 5 8.707 -0.885 -1.143 1.00 70.51 C ATOM 0 H PHE A 5 5.881 -3.905 -3.410 1.00 44.22 H new ATOM 0 HA PHE A 5 8.426 -4.636 -4.439 1.00 33.22 H new ATOM 0 HB2 PHE A 5 7.042 -5.284 -1.806 1.00 20.32 H new ATOM 0 HB3 PHE A 5 8.746 -5.532 -2.130 1.00 20.32 H new ATOM 0 HD1 PHE A 5 6.145 -2.853 -2.097 1.00 71.22 H new ATOM 0 HD2 PHE A 5 10.274 -3.817 -1.691 1.00 63.01 H new ATOM 0 HE1 PHE A 5 6.611 -0.547 -1.388 1.00 61.34 H new ATOM 0 HE2 PHE A 5 10.744 -1.513 -0.981 1.00 55.24 H new ATOM 0 HZ PHE A 5 8.914 0.129 -0.834 1.00 70.51 H new ATOM 89 N LYS A 6 6.336 -7.108 -3.732 1.00 61.44 N ATOM 90 CA LYS A 6 6.047 -8.511 -4.006 1.00 64.14 C ATOM 91 C LYS A 6 5.965 -8.766 -5.508 1.00 35.31 C ATOM 92 O LYS A 6 5.987 -9.914 -5.954 1.00 51.52 O ATOM 93 CB LYS A 6 4.735 -8.924 -3.335 1.00 45.31 C ATOM 94 CG LYS A 6 4.627 -8.478 -1.887 1.00 54.53 C ATOM 95 CD LYS A 6 5.959 -8.594 -1.166 1.00 32.40 C ATOM 96 CE LYS A 6 5.768 -8.893 0.313 1.00 34.40 C ATOM 97 NZ LYS A 6 6.983 -8.561 1.108 1.00 75.54 N ATOM 0 H LYS A 6 5.653 -6.647 -3.131 1.00 61.44 H new ATOM 0 HA LYS A 6 6.861 -9.110 -3.597 1.00 64.14 H new ATOM 0 HB2 LYS A 6 3.901 -8.506 -3.899 1.00 45.31 H new ATOM 0 HB3 LYS A 6 4.639 -10.009 -3.381 1.00 45.31 H new ATOM 0 HG2 LYS A 6 4.280 -7.445 -1.849 1.00 54.53 H new ATOM 0 HG3 LYS A 6 3.881 -9.084 -1.374 1.00 54.53 H new ATOM 0 HD2 LYS A 6 6.554 -9.384 -1.624 1.00 32.40 H new ATOM 0 HD3 LYS A 6 6.518 -7.666 -1.281 1.00 32.40 H new ATOM 0 HE2 LYS A 6 4.919 -8.323 0.692 1.00 34.40 H new ATOM 0 HE3 LYS A 6 5.527 -9.948 0.442 1.00 34.40 H new ATOM 0 HZ1 LYS A 6 6.706 -8.318 2.080 1.00 75.54 H new ATOM 0 HZ2 LYS A 6 7.622 -9.382 1.125 1.00 75.54 H new ATOM 0 HZ3 LYS A 6 7.471 -7.751 0.674 1.00 75.54 H new ATOM 111 N ARG A 7 5.870 -7.690 -6.282 1.00 63.32 N ATOM 112 CA ARG A 7 5.785 -7.798 -7.734 1.00 34.45 C ATOM 113 C ARG A 7 7.158 -8.073 -8.340 1.00 55.43 C ATOM 114 O ARG A 7 7.318 -8.990 -9.145 1.00 44.42 O ATOM 115 CB ARG A 7 5.199 -6.516 -8.328 1.00 62.22 C ATOM 116 CG ARG A 7 3.697 -6.580 -8.554 1.00 4.35 C ATOM 117 CD ARG A 7 3.320 -7.735 -9.468 1.00 14.25 C ATOM 118 NE ARG A 7 2.629 -7.278 -10.671 1.00 2.44 N ATOM 119 CZ ARG A 7 1.349 -6.925 -10.694 1.00 33.11 C ATOM 120 NH1 ARG A 7 0.623 -6.977 -9.585 1.00 42.44 N ATOM 121 NH2 ARG A 7 0.792 -6.519 -11.828 1.00 34.51 N ATOM 0 H ARG A 7 5.850 -6.734 -5.928 1.00 63.32 H new ATOM 0 HA ARG A 7 5.128 -8.634 -7.974 1.00 34.45 H new ATOM 0 HB2 ARG A 7 5.422 -5.682 -7.663 1.00 62.22 H new ATOM 0 HB3 ARG A 7 5.692 -6.307 -9.277 1.00 62.22 H new ATOM 0 HG2 ARG A 7 3.188 -6.691 -7.596 1.00 4.35 H new ATOM 0 HG3 ARG A 7 3.353 -5.642 -8.990 1.00 4.35 H new ATOM 0 HD2 ARG A 7 4.220 -8.281 -9.752 1.00 14.25 H new ATOM 0 HD3 ARG A 7 2.681 -8.433 -8.926 1.00 14.25 H new ATOM 0 HE ARG A 7 3.159 -7.227 -11.541 1.00 2.44 H new ATOM 0 HH11 ARG A 7 1.048 -7.289 -8.712 1.00 42.44 H new ATOM 0 HH12 ARG A 7 -0.360 -6.705 -9.606 1.00 42.44 H new ATOM 0 HH21 ARG A 7 1.347 -6.478 -12.683 1.00 34.51 H new ATOM 0 HH22 ARG A 7 -0.191 -6.248 -11.845 1.00 34.51 H new ATOM 135 N GLN A 8 8.143 -7.271 -7.949 1.00 33.15 N ATOM 136 CA GLN A 8 9.501 -7.427 -8.455 1.00 60.21 C ATOM 137 C GLN A 8 10.323 -8.329 -7.540 1.00 71.33 C ATOM 138 O GLN A 8 11.339 -8.888 -7.953 1.00 63.32 O ATOM 139 CB GLN A 8 10.178 -6.062 -8.588 1.00 25.14 C ATOM 140 CG GLN A 8 11.144 -5.973 -9.759 1.00 32.24 C ATOM 141 CD GLN A 8 10.484 -5.454 -11.021 1.00 0.33 C ATOM 142 OE1 GLN A 8 9.258 -5.446 -11.136 1.00 61.12 O ATOM 143 NE2 GLN A 8 11.296 -5.015 -11.976 1.00 34.40 N ATOM 0 H GLN A 8 8.026 -6.507 -7.284 1.00 33.15 H new ATOM 0 HA GLN A 8 9.444 -7.894 -9.438 1.00 60.21 H new ATOM 0 HB2 GLN A 8 9.412 -5.295 -8.701 1.00 25.14 H new ATOM 0 HB3 GLN A 8 10.716 -5.841 -7.666 1.00 25.14 H new ATOM 0 HG2 GLN A 8 11.974 -5.319 -9.492 1.00 32.24 H new ATOM 0 HG3 GLN A 8 11.566 -6.959 -9.953 1.00 32.24 H new ATOM 0 HE21 GLN A 8 12.306 -5.040 -11.838 1.00 34.40 H new ATOM 0 HE22 GLN A 8 10.909 -4.653 -12.847 1.00 34.40 H new ATOM 152 N TYR A 9 9.877 -8.466 -6.297 1.00 33.32 N ATOM 153 CA TYR A 9 10.572 -9.298 -5.322 1.00 65.34 C ATOM 154 C TYR A 9 10.245 -10.773 -5.533 1.00 34.44 C ATOM 155 O TYR A 9 11.131 -11.628 -5.516 1.00 0.30 O ATOM 156 CB TYR A 9 10.196 -8.878 -3.901 1.00 21.45 C ATOM 157 CG TYR A 9 10.986 -7.695 -3.390 1.00 11.43 C ATOM 158 CD1 TYR A 9 10.742 -6.413 -3.868 1.00 74.12 C ATOM 159 CD2 TYR A 9 11.977 -7.857 -2.430 1.00 32.45 C ATOM 160 CE1 TYR A 9 11.461 -5.328 -3.405 1.00 21.50 C ATOM 161 CE2 TYR A 9 12.700 -6.778 -1.960 1.00 21.55 C ATOM 162 CZ TYR A 9 12.439 -5.516 -2.450 1.00 72.24 C ATOM 163 OH TYR A 9 13.158 -4.439 -1.986 1.00 22.13 O ATOM 0 H TYR A 9 9.037 -8.011 -5.940 1.00 33.32 H new ATOM 0 HA TYR A 9 11.644 -9.159 -5.462 1.00 65.34 H new ATOM 0 HB2 TYR A 9 9.134 -8.635 -3.872 1.00 21.45 H new ATOM 0 HB3 TYR A 9 10.348 -9.723 -3.229 1.00 21.45 H new ATOM 0 HD1 TYR A 9 9.977 -6.262 -4.615 1.00 74.12 H new ATOM 0 HD2 TYR A 9 12.186 -8.844 -2.044 1.00 32.45 H new ATOM 0 HE1 TYR A 9 11.259 -4.339 -3.788 1.00 21.50 H new ATOM 0 HE2 TYR A 9 13.466 -6.922 -1.212 1.00 21.55 H new ATOM 0 HH TYR A 9 13.806 -4.742 -1.317 1.00 22.13 H new ATOM 173 N LYS A 10 8.964 -11.065 -5.731 1.00 73.43 N ATOM 174 CA LYS A 10 8.515 -12.436 -5.947 1.00 45.03 C ATOM 175 C LYS A 10 9.113 -13.008 -7.229 1.00 34.21 C ATOM 176 O LYS A 10 9.413 -14.200 -7.307 1.00 54.42 O ATOM 177 CB LYS A 10 6.988 -12.490 -6.016 1.00 14.14 C ATOM 178 CG LYS A 10 6.436 -13.893 -6.204 1.00 43.43 C ATOM 179 CD LYS A 10 6.318 -14.252 -7.676 1.00 3.00 C ATOM 180 CE LYS A 10 4.894 -14.639 -8.043 1.00 32.24 C ATOM 181 NZ LYS A 10 4.850 -15.527 -9.237 1.00 65.13 N ATOM 0 H LYS A 10 8.218 -10.370 -5.746 1.00 73.43 H new ATOM 0 HA LYS A 10 8.856 -13.040 -5.106 1.00 45.03 H new ATOM 0 HB2 LYS A 10 6.576 -12.066 -5.100 1.00 14.14 H new ATOM 0 HB3 LYS A 10 6.648 -11.861 -6.839 1.00 14.14 H new ATOM 0 HG2 LYS A 10 7.086 -14.611 -5.704 1.00 43.43 H new ATOM 0 HG3 LYS A 10 5.457 -13.966 -5.731 1.00 43.43 H new ATOM 0 HD2 LYS A 10 6.634 -13.405 -8.285 1.00 3.00 H new ATOM 0 HD3 LYS A 10 6.991 -15.078 -7.905 1.00 3.00 H new ATOM 0 HE2 LYS A 10 4.426 -15.144 -7.198 1.00 32.24 H new ATOM 0 HE3 LYS A 10 4.312 -13.738 -8.239 1.00 32.24 H new ATOM 0 HZ1 LYS A 10 3.862 -15.768 -9.454 1.00 65.13 H new ATOM 0 HZ2 LYS A 10 5.274 -15.036 -10.050 1.00 65.13 H new ATOM 0 HZ3 LYS A 10 5.384 -16.398 -9.042 1.00 65.13 H new ATOM 195 N ASP A 11 9.284 -12.152 -8.230 1.00 53.10 N ATOM 196 CA ASP A 11 9.848 -12.572 -9.508 1.00 12.05 C ATOM 197 C ASP A 11 11.325 -12.924 -9.360 1.00 32.01 C ATOM 198 O ASP A 11 11.799 -13.906 -9.930 1.00 34.41 O ATOM 199 CB ASP A 11 9.676 -11.469 -10.553 1.00 13.22 C ATOM 200 CG ASP A 11 8.263 -11.405 -11.100 1.00 63.11 C ATOM 201 OD1 ASP A 11 7.539 -12.416 -10.990 1.00 14.12 O ATOM 202 OD2 ASP A 11 7.883 -10.345 -11.640 1.00 11.23 O ATOM 0 H ASP A 11 9.040 -11.163 -8.182 1.00 53.10 H new ATOM 0 HA ASP A 11 9.312 -13.462 -9.839 1.00 12.05 H new ATOM 0 HB2 ASP A 11 9.934 -10.508 -10.108 1.00 13.22 H new ATOM 0 HB3 ASP A 11 10.373 -11.638 -11.374 1.00 13.22 H new ATOM 207 N MET A 12 12.047 -12.114 -8.592 1.00 71.52 N ATOM 208 CA MET A 12 13.470 -12.341 -8.370 1.00 23.00 C ATOM 209 C MET A 12 13.694 -13.544 -7.459 1.00 54.00 C ATOM 210 O MET A 12 14.626 -14.321 -7.660 1.00 21.50 O ATOM 211 CB MET A 12 14.117 -11.097 -7.759 1.00 3.32 C ATOM 212 CG MET A 12 15.354 -10.625 -8.506 1.00 61.43 C ATOM 213 SD MET A 12 15.151 -8.981 -9.218 1.00 21.20 S ATOM 214 CE MET A 12 14.676 -9.394 -10.895 1.00 20.32 C ATOM 0 H MET A 12 11.670 -11.296 -8.114 1.00 71.52 H new ATOM 0 HA MET A 12 13.934 -12.547 -9.335 1.00 23.00 H new ATOM 0 HB2 MET A 12 13.385 -10.290 -7.739 1.00 3.32 H new ATOM 0 HB3 MET A 12 14.386 -11.309 -6.724 1.00 3.32 H new ATOM 0 HG2 MET A 12 16.205 -10.619 -7.825 1.00 61.43 H new ATOM 0 HG3 MET A 12 15.587 -11.334 -9.300 1.00 61.43 H new ATOM 0 HE1 MET A 12 14.514 -8.478 -11.463 1.00 20.32 H new ATOM 0 HE2 MET A 12 15.468 -9.977 -11.364 1.00 20.32 H new ATOM 0 HE3 MET A 12 13.756 -9.978 -10.879 1.00 20.32 H new ATOM 224 N MET A 13 12.832 -13.690 -6.457 1.00 63.25 N ATOM 225 CA MET A 13 12.936 -14.800 -5.517 1.00 2.54 C ATOM 226 C MET A 13 12.737 -16.135 -6.226 1.00 52.14 C ATOM 227 O MET A 13 13.287 -17.156 -5.814 1.00 41.12 O ATOM 228 CB MET A 13 11.905 -14.645 -4.397 1.00 41.10 C ATOM 229 CG MET A 13 11.984 -15.738 -3.343 1.00 55.34 C ATOM 230 SD MET A 13 10.490 -15.842 -2.339 1.00 20.34 S ATOM 231 CE MET A 13 9.370 -16.650 -3.480 1.00 22.15 C ATOM 0 H MET A 13 12.055 -13.054 -6.276 1.00 63.25 H new ATOM 0 HA MET A 13 13.937 -14.785 -5.085 1.00 2.54 H new ATOM 0 HB2 MET A 13 12.046 -13.677 -3.916 1.00 41.10 H new ATOM 0 HB3 MET A 13 10.906 -14.643 -4.832 1.00 41.10 H new ATOM 0 HG2 MET A 13 12.156 -16.697 -3.832 1.00 55.34 H new ATOM 0 HG3 MET A 13 12.841 -15.552 -2.695 1.00 55.34 H new ATOM 0 HE1 MET A 13 8.494 -17.008 -2.938 1.00 22.15 H new ATOM 0 HE2 MET A 13 9.058 -15.941 -4.247 1.00 22.15 H new ATOM 0 HE3 MET A 13 9.875 -17.494 -3.950 1.00 22.15 H new