USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 114 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 HIS :FLIP no HD1:sc= -0.931 F(o=-3.4,f=-0.93) USER MOD Single : A 1 HIS N :NH3+ 178:sc= 0.0956 (180deg=0.0763) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -12.178 -0.029 -2.397 1.00 0.00 N ATOM 2 CA HIS A 1 -10.886 0.682 -2.187 1.00 0.00 C ATOM 3 C HIS A 1 -9.890 -0.189 -1.423 1.00 0.00 C ATOM 4 O HIS A 1 -9.633 0.039 -0.241 1.00 0.00 O ATOM 5 CB HIS A 1 -11.153 1.982 -1.421 1.00 0.00 C ATOM 6 CG HIS A 1 -11.774 1.776 -0.073 1.00 0.00 C ATOM 7 ND1 HIS A 1 -12.130 0.644 0.582 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 -12.101 2.819 0.769 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 -12.658 1.021 1.792 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 -12.627 2.338 1.882 1.00 0.00 N flip ATOM 0 H1 HIS A 1 -12.845 0.600 -2.888 1.00 0.00 H new ATOM 0 H2 HIS A 1 -12.016 -0.880 -2.973 1.00 0.00 H new ATOM 0 H3 HIS A 1 -12.576 -0.304 -1.477 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.445 0.907 -3.158 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -10.213 2.520 -1.299 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -11.808 2.616 -2.019 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -11.950 3.866 0.552 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -13.037 0.349 2.548 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -12.953 2.890 2.675 1.00 0.00 H new ATOM 21 N PRO A 2 -9.319 -1.206 -2.092 1.00 0.00 N ATOM 22 CA PRO A 2 -8.351 -2.123 -1.487 1.00 0.00 C ATOM 23 C PRO A 2 -7.194 -1.400 -0.824 1.00 0.00 C ATOM 24 O PRO A 2 -7.237 -0.191 -0.596 1.00 0.00 O ATOM 25 CB PRO A 2 -7.836 -2.945 -2.680 1.00 0.00 C ATOM 26 CG PRO A 2 -8.258 -2.173 -3.881 1.00 0.00 C ATOM 27 CD PRO A 2 -9.562 -1.560 -3.490 1.00 0.00 C ATOM 0 HA PRO A 2 -8.809 -2.719 -0.698 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.753 -3.060 -2.644 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.263 -3.948 -2.684 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.523 -1.411 -4.142 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.368 -2.821 -4.751 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.802 -0.687 -4.097 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.391 -2.260 -3.596 1.00 0.00 H new ATOM 35 N LEU A 3 -6.159 -2.162 -0.524 1.00 0.00 N ATOM 36 CA LEU A 3 -4.965 -1.618 0.112 1.00 0.00 C ATOM 37 C LEU A 3 -3.929 -1.162 -0.913 1.00 0.00 C ATOM 38 O LEU A 3 -2.740 -1.075 -0.607 1.00 0.00 O ATOM 39 CB LEU A 3 -4.348 -2.643 1.071 1.00 0.00 C ATOM 40 CG LEU A 3 -4.047 -4.018 0.467 1.00 0.00 C ATOM 41 CD1 LEU A 3 -3.014 -3.912 -0.642 1.00 0.00 C ATOM 42 CD2 LEU A 3 -3.573 -4.978 1.548 1.00 0.00 C ATOM 0 H LEU A 3 -6.117 -3.164 -0.710 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.274 -0.741 0.681 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.421 -2.230 1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.025 -2.777 1.915 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.968 -4.408 0.033 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.819 -4.902 -1.053 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.391 -3.260 -1.430 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.090 -3.498 -0.240 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.363 -5.951 1.104 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.667 -4.587 2.010 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.349 -5.085 2.306 1.00 0.00 H new ATOM 54 N LYS A 4 -4.380 -0.868 -2.128 1.00 0.00 N ATOM 55 CA LYS A 4 -3.479 -0.420 -3.185 1.00 0.00 C ATOM 56 C LYS A 4 -2.715 0.824 -2.757 1.00 0.00 C ATOM 57 O LYS A 4 -1.607 1.082 -3.228 1.00 0.00 O ATOM 58 CB LYS A 4 -4.263 -0.115 -4.455 1.00 0.00 C ATOM 59 CG LYS A 4 -5.101 -1.275 -4.979 1.00 0.00 C ATOM 60 CD LYS A 4 -4.273 -2.355 -5.672 1.00 0.00 C ATOM 61 CE LYS A 4 -3.325 -3.072 -4.722 1.00 0.00 C ATOM 62 NZ LYS A 4 -2.624 -4.204 -5.388 1.00 0.00 N ATOM 0 H LYS A 4 -5.360 -0.931 -2.405 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.768 -1.223 -3.379 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.920 0.734 -4.265 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.564 0.191 -5.233 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.648 -1.723 -4.149 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.843 -0.891 -5.679 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.943 -3.084 -6.128 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.697 -1.903 -6.480 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.590 -2.364 -4.340 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.884 -3.445 -3.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.988 -4.667 -4.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.324 -4.892 -5.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.070 -3.845 -6.191 1.00 0.00 H new ATOM 76 N GLN A 5 -3.316 1.588 -1.862 1.00 0.00 N ATOM 77 CA GLN A 5 -2.698 2.807 -1.363 1.00 0.00 C ATOM 78 C GLN A 5 -1.784 2.516 -0.174 1.00 0.00 C ATOM 79 O GLN A 5 -1.234 3.435 0.433 1.00 0.00 O ATOM 80 CB GLN A 5 -3.772 3.816 -0.966 1.00 0.00 C ATOM 81 CG GLN A 5 -4.761 3.278 0.056 1.00 0.00 C ATOM 82 CD GLN A 5 -5.803 4.306 0.453 1.00 0.00 C ATOM 83 OE1 GLN A 5 -6.567 4.788 -0.384 1.00 0.00 O ATOM 84 NE2 GLN A 5 -5.840 4.647 1.736 1.00 0.00 N ATOM 0 H GLN A 5 -4.233 1.386 -1.464 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.089 3.229 -2.162 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.291 4.706 -0.561 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.316 4.126 -1.858 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.260 2.399 -0.353 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.220 2.952 0.944 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.188 4.222 2.396 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.520 5.333 2.062 1.00 0.00 H new ATOM 93 N TYR A 6 -1.620 1.236 0.150 1.00 0.00 N ATOM 94 CA TYR A 6 -0.762 0.841 1.266 1.00 0.00 C ATOM 95 C TYR A 6 0.671 0.601 0.806 1.00 0.00 C ATOM 96 O TYR A 6 1.601 0.623 1.612 1.00 0.00 O ATOM 97 CB TYR A 6 -1.310 -0.406 1.964 1.00 0.00 C ATOM 98 CG TYR A 6 -2.599 -0.161 2.716 1.00 0.00 C ATOM 99 CD1 TYR A 6 -3.725 0.326 2.068 1.00 0.00 C ATOM 100 CD2 TYR A 6 -2.685 -0.414 4.080 1.00 0.00 C ATOM 101 CE1 TYR A 6 -4.902 0.554 2.756 1.00 0.00 C ATOM 102 CE2 TYR A 6 -3.859 -0.189 4.774 1.00 0.00 C ATOM 103 CZ TYR A 6 -4.965 0.294 4.108 1.00 0.00 C ATOM 104 OH TYR A 6 -6.135 0.519 4.796 1.00 0.00 O ATOM 0 H TYR A 6 -2.065 0.460 -0.339 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.757 1.664 1.980 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.475 -1.185 1.220 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.560 -0.783 2.659 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.681 0.530 1.008 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.821 -0.792 4.606 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.769 0.934 2.236 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.910 -0.391 5.834 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.010 0.284 5.739 1.00 0.00 H new ATOM 114 N TRP A 7 0.847 0.369 -0.491 1.00 0.00 N ATOM 115 CA TRP A 7 2.155 0.124 -1.059 1.00 0.00 C ATOM 116 C TRP A 7 2.987 1.398 -1.096 1.00 0.00 C ATOM 117 O TRP A 7 3.519 1.786 -2.136 1.00 0.00 O ATOM 118 CB TRP A 7 2.007 -0.446 -2.462 1.00 0.00 C ATOM 119 CG TRP A 7 1.101 -1.636 -2.521 1.00 0.00 C ATOM 120 CD1 TRP A 7 -0.261 -1.653 -2.469 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.514 -2.988 -2.586 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.717 -2.948 -2.554 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.364 -3.790 -2.617 1.00 0.00 C ATOM 124 CE3 TRP A 7 2.757 -3.585 -2.636 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.429 -5.179 -2.697 1.00 0.00 C ATOM 126 CZ3 TRP A 7 2.835 -4.963 -2.712 1.00 0.00 C ATOM 127 CH2 TRP A 7 1.675 -5.749 -2.744 1.00 0.00 C ATOM 0 H TRP A 7 0.086 0.347 -1.170 1.00 0.00 H new ATOM 0 HA TRP A 7 2.674 -0.597 -0.427 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.621 0.330 -3.124 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.990 -0.727 -2.839 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.889 -0.779 -2.375 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.696 -3.234 -2.568 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.655 -2.985 -2.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.466 -5.783 -2.721 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.803 -5.441 -2.747 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.764 -6.823 -2.807 1.00 0.00 H new ATOM 138 N TRP A 8 3.088 2.039 0.053 1.00 0.00 N ATOM 139 CA TRP A 8 3.846 3.272 0.188 1.00 0.00 C ATOM 140 C TRP A 8 5.346 3.011 0.076 1.00 0.00 C ATOM 141 O TRP A 8 6.095 3.865 -0.394 1.00 0.00 O ATOM 142 CB TRP A 8 3.531 3.916 1.533 1.00 0.00 C ATOM 143 CG TRP A 8 4.218 5.231 1.739 1.00 0.00 C ATOM 144 CD1 TRP A 8 4.073 6.361 0.986 1.00 0.00 C ATOM 145 CD2 TRP A 8 5.168 5.549 2.762 1.00 0.00 C ATOM 146 NE1 TRP A 8 4.873 7.362 1.481 1.00 0.00 N ATOM 147 CE2 TRP A 8 5.556 6.888 2.571 1.00 0.00 C ATOM 148 CE3 TRP A 8 5.727 4.829 3.821 1.00 0.00 C ATOM 149 CZ2 TRP A 8 6.478 7.521 3.400 1.00 0.00 C ATOM 150 CZ3 TRP A 8 6.642 5.459 4.643 1.00 0.00 C ATOM 151 CH2 TRP A 8 7.010 6.792 4.428 1.00 0.00 C ATOM 0 H TRP A 8 2.649 1.722 0.918 1.00 0.00 H new ATOM 0 HA TRP A 8 3.559 3.945 -0.620 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.454 4.061 1.615 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.822 3.233 2.331 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.425 6.454 0.127 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.947 8.305 1.099 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.449 3.800 3.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.763 8.550 3.237 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.081 4.913 5.465 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.729 7.255 5.088 1.00 0.00 H new ATOM 162 N ARG A 9 5.762 1.815 0.503 1.00 0.00 N ATOM 163 CA ARG A 9 7.169 1.392 0.459 1.00 0.00 C ATOM 164 C ARG A 9 7.501 0.359 1.544 1.00 0.00 C ATOM 165 O ARG A 9 8.349 -0.509 1.329 1.00 0.00 O ATOM 166 CB ARG A 9 8.147 2.579 0.551 1.00 0.00 C ATOM 167 CG ARG A 9 7.954 3.465 1.772 1.00 0.00 C ATOM 168 CD ARG A 9 8.953 4.612 1.787 1.00 0.00 C ATOM 169 NE ARG A 9 10.335 4.139 1.834 1.00 0.00 N ATOM 170 CZ ARG A 9 10.854 3.455 2.851 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.132 3.214 3.938 1.00 0.00 N ATOM 172 NH2 ARG A 9 12.108 3.027 2.790 1.00 0.00 N ATOM 0 H ARG A 9 5.134 1.111 0.890 1.00 0.00 H new ATOM 0 HA ARG A 9 7.299 0.921 -0.515 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.166 2.193 0.556 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.042 3.190 -0.345 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.940 3.864 1.778 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.068 2.869 2.678 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.811 5.227 0.898 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.759 5.249 2.650 1.00 0.00 H new ATOM 0 HE ARG A 9 10.939 4.346 1.038 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.172 3.554 3.998 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.537 2.689 4.713 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.674 3.222 1.964 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.506 2.503 3.569 1.00 0.00 H new ATOM 186 N PRO A 10 6.860 0.429 2.727 1.00 0.00 N ATOM 187 CA PRO A 10 7.121 -0.505 3.817 1.00 0.00 C ATOM 188 C PRO A 10 6.205 -1.724 3.787 1.00 0.00 C ATOM 189 O PRO A 10 6.527 -2.765 4.360 1.00 0.00 O ATOM 190 CB PRO A 10 6.833 0.352 5.042 1.00 0.00 C ATOM 191 CG PRO A 10 5.720 1.250 4.612 1.00 0.00 C ATOM 192 CD PRO A 10 5.844 1.420 3.112 1.00 0.00 C ATOM 0 HA PRO A 10 8.126 -0.924 3.778 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.543 -0.260 5.896 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.711 0.923 5.343 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.754 0.819 4.873 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.785 2.214 5.116 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.895 1.235 2.609 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.153 2.432 2.849 1.00 0.00 H new ATOM 200 N SER A 11 5.071 -1.595 3.109 1.00 0.00 N ATOM 201 CA SER A 11 4.124 -2.695 2.999 1.00 0.00 C ATOM 202 C SER A 11 4.435 -3.554 1.778 1.00 0.00 C ATOM 203 O SER A 11 3.590 -4.320 1.314 1.00 0.00 O ATOM 204 CB SER A 11 2.694 -2.158 2.911 1.00 0.00 C ATOM 205 OG SER A 11 2.363 -1.398 4.062 1.00 0.00 O ATOM 0 H SER A 11 4.786 -0.741 2.629 1.00 0.00 H new ATOM 0 HA SER A 11 4.215 -3.314 3.891 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.589 -1.539 2.020 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.996 -2.989 2.807 1.00 0.00 H new ATOM 0 HG SER A 11 1.445 -1.065 3.981 1.00 0.00 H new ATOM 211 N ILE A 12 5.655 -3.422 1.258 1.00 0.00 N ATOM 212 CA ILE A 12 6.072 -4.188 0.089 1.00 0.00 C ATOM 213 C ILE A 12 7.291 -5.044 0.416 1.00 0.00 C ATOM 214 O ILE A 12 8.296 -4.482 0.899 1.00 0.00 O ATOM 215 CB ILE A 12 6.391 -3.253 -1.102 1.00 0.00 C ATOM 216 CG1 ILE A 12 6.693 -4.056 -2.375 1.00 0.00 C ATOM 217 CG2 ILE A 12 7.559 -2.338 -0.761 1.00 0.00 C ATOM 218 CD1 ILE A 12 7.953 -4.892 -2.302 1.00 0.00 C ATOM 219 OXT ILE A 12 7.230 -6.271 0.186 1.00 0.00 O ATOM 0 H ILE A 12 6.368 -2.793 1.628 1.00 0.00 H new ATOM 0 HA ILE A 12 5.246 -4.840 -0.194 1.00 0.00 H new ATOM 0 HB ILE A 12 5.510 -2.641 -1.293 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.848 -4.712 -2.586 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.778 -3.366 -3.214 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.771 -1.687 -1.609 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.304 -1.731 0.108 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.440 -2.940 -0.537 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.090 -5.426 -3.242 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.811 -4.243 -2.125 1.00 0.00 H new ATOM 0 HD13 ILE A 12 7.867 -5.610 -1.486 1.00 0.00 H new TER 231 ILE A 12