USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 : no HD1:sc= -0.0433 X(o=-0.043,f=-0.043) USER MOD Single : A 1 HIS N :NH3+ -170:sc= 0 (180deg=-0.118) 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 ----------------------------------------------------------------- ATOM 1 N HIS A 1 -6.133 5.037 6.817 1.00 0.00 N ATOM 2 CA HIS A 1 -5.108 4.093 6.295 1.00 0.00 C ATOM 3 C HIS A 1 -5.744 3.021 5.412 1.00 0.00 C ATOM 4 O HIS A 1 -6.200 1.991 5.906 1.00 0.00 O ATOM 5 CB HIS A 1 -4.395 3.442 7.482 1.00 0.00 C ATOM 6 CG HIS A 1 -3.703 4.424 8.375 1.00 0.00 C ATOM 7 ND1 HIS A 1 -2.700 5.264 7.937 1.00 0.00 N ATOM 8 CD2 HIS A 1 -3.872 4.698 9.691 1.00 0.00 C ATOM 9 CE1 HIS A 1 -2.283 6.011 8.945 1.00 0.00 C ATOM 10 NE2 HIS A 1 -2.978 5.688 10.019 1.00 0.00 N ATOM 0 H1 HIS A 1 -5.661 5.846 7.270 1.00 0.00 H new ATOM 0 H2 HIS A 1 -6.725 5.376 6.032 1.00 0.00 H new ATOM 0 H3 HIS A 1 -6.730 4.550 7.515 1.00 0.00 H new ATOM 0 HA HIS A 1 -4.394 4.643 5.682 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -5.122 2.879 8.068 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -3.664 2.725 7.108 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -4.578 4.226 10.358 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -1.505 6.759 8.897 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -2.869 6.106 10.943 1.00 0.00 H new ATOM 21 N PRO A 2 -5.782 3.250 4.088 1.00 0.00 N ATOM 22 CA PRO A 2 -6.366 2.295 3.140 1.00 0.00 C ATOM 23 C PRO A 2 -5.550 1.012 3.037 1.00 0.00 C ATOM 24 O PRO A 2 -4.418 1.022 2.553 1.00 0.00 O ATOM 25 CB PRO A 2 -6.348 3.052 1.809 1.00 0.00 C ATOM 26 CG PRO A 2 -5.263 4.060 1.960 1.00 0.00 C ATOM 27 CD PRO A 2 -5.262 4.453 3.410 1.00 0.00 C ATOM 0 HA PRO A 2 -7.362 1.975 3.446 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.150 2.380 0.974 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.308 3.530 1.613 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -4.299 3.643 1.668 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.442 4.925 1.321 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.261 4.709 3.757 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.894 5.322 3.592 1.00 0.00 H new ATOM 35 N LEU A 3 -6.132 -0.091 3.494 1.00 0.00 N ATOM 36 CA LEU A 3 -5.461 -1.384 3.455 1.00 0.00 C ATOM 37 C LEU A 3 -6.000 -2.267 2.330 1.00 0.00 C ATOM 38 O LEU A 3 -5.767 -3.476 2.314 1.00 0.00 O ATOM 39 CB LEU A 3 -5.590 -2.087 4.812 1.00 0.00 C ATOM 40 CG LEU A 3 -7.021 -2.352 5.291 1.00 0.00 C ATOM 41 CD1 LEU A 3 -7.777 -3.250 4.323 1.00 0.00 C ATOM 42 CD2 LEU A 3 -7.008 -2.960 6.685 1.00 0.00 C ATOM 0 H LEU A 3 -7.069 -0.115 3.896 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.405 -1.209 3.249 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.062 -3.039 4.758 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.081 -1.483 5.563 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.543 -1.396 5.329 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.788 -3.416 4.695 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.824 -2.772 3.345 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.261 -4.206 4.235 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.032 -3.143 7.012 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.460 -3.902 6.666 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.523 -2.272 7.378 1.00 0.00 H new ATOM 54 N LYS A 4 -6.719 -1.658 1.390 1.00 0.00 N ATOM 55 CA LYS A 4 -7.286 -2.396 0.266 1.00 0.00 C ATOM 56 C LYS A 4 -6.291 -2.494 -0.888 1.00 0.00 C ATOM 57 O LYS A 4 -6.431 -3.340 -1.770 1.00 0.00 O ATOM 58 CB LYS A 4 -8.575 -1.726 -0.213 1.00 0.00 C ATOM 59 CG LYS A 4 -9.232 -2.435 -1.386 1.00 0.00 C ATOM 60 CD LYS A 4 -10.506 -1.727 -1.822 1.00 0.00 C ATOM 61 CE LYS A 4 -11.162 -2.436 -2.995 1.00 0.00 C ATOM 62 NZ LYS A 4 -12.410 -1.750 -3.430 1.00 0.00 N ATOM 0 H LYS A 4 -6.922 -0.658 1.385 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.513 -3.406 0.609 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.281 -1.683 0.616 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.355 -0.697 -0.498 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.535 -2.480 -2.223 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.463 -3.463 -1.108 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.204 -1.683 -0.986 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.275 -0.698 -2.100 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.462 -2.481 -3.830 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.391 -3.464 -2.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.827 -2.264 -4.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.088 -1.729 -2.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.188 -0.777 -3.721 1.00 0.00 H new ATOM 76 N GLN A 5 -5.287 -1.623 -0.876 1.00 0.00 N ATOM 77 CA GLN A 5 -4.271 -1.611 -1.922 1.00 0.00 C ATOM 78 C GLN A 5 -3.165 -2.621 -1.628 1.00 0.00 C ATOM 79 O GLN A 5 -2.445 -3.048 -2.531 1.00 0.00 O ATOM 80 CB GLN A 5 -3.674 -0.211 -2.068 1.00 0.00 C ATOM 81 CG GLN A 5 -2.605 -0.112 -3.145 1.00 0.00 C ATOM 82 CD GLN A 5 -2.029 1.285 -3.269 1.00 0.00 C ATOM 83 OE1 GLN A 5 -2.749 2.243 -3.550 1.00 0.00 O ATOM 84 NE2 GLN A 5 -0.724 1.407 -3.062 1.00 0.00 N ATOM 0 H GLN A 5 -5.155 -0.916 -0.153 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.752 -1.894 -2.858 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.474 0.493 -2.296 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.245 0.093 -1.113 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.802 -0.813 -2.920 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.031 -0.412 -4.103 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.165 0.585 -2.831 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.280 2.322 -3.134 1.00 0.00 H new ATOM 93 N TYR A 6 -3.034 -2.998 -0.361 1.00 0.00 N ATOM 94 CA TYR A 6 -2.014 -3.957 0.049 1.00 0.00 C ATOM 95 C TYR A 6 -0.617 -3.429 -0.260 1.00 0.00 C ATOM 96 O TYR A 6 -0.042 -3.740 -1.302 1.00 0.00 O ATOM 97 CB TYR A 6 -2.231 -5.301 -0.653 1.00 0.00 C ATOM 98 CG TYR A 6 -3.569 -5.955 -0.361 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.500 -5.359 0.488 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.898 -7.176 -0.936 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.714 -5.964 0.750 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.113 -7.784 -0.678 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.017 -7.173 0.164 1.00 0.00 C ATOM 104 OH TYR A 6 -7.226 -7.777 0.424 1.00 0.00 O ATOM 0 H TYR A 6 -3.621 -2.655 0.400 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.100 -4.101 1.126 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.140 -5.153 -1.729 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.435 -5.984 -0.357 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.269 -4.410 0.948 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.193 -7.659 -1.596 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.423 -5.490 1.412 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.352 -8.733 -1.134 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.282 -8.622 -0.069 1.00 0.00 H new ATOM 114 N TRP A 7 -0.075 -2.630 0.654 1.00 0.00 N ATOM 115 CA TRP A 7 1.255 -2.061 0.477 1.00 0.00 C ATOM 116 C TRP A 7 2.334 -3.063 0.876 1.00 0.00 C ATOM 117 O TRP A 7 2.035 -4.149 1.371 1.00 0.00 O ATOM 118 CB TRP A 7 1.403 -0.783 1.304 1.00 0.00 C ATOM 119 CG TRP A 7 1.211 -1.001 2.774 1.00 0.00 C ATOM 120 CD1 TRP A 7 1.941 -1.821 3.585 1.00 0.00 C ATOM 121 CD2 TRP A 7 0.225 -0.384 3.609 1.00 0.00 C ATOM 122 NE1 TRP A 7 1.466 -1.756 4.873 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.413 -0.880 4.913 1.00 0.00 C ATOM 124 CE3 TRP A 7 -0.799 0.538 3.380 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -0.386 -0.483 5.982 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -1.592 0.931 4.442 1.00 0.00 C ATOM 127 CH2 TRP A 7 -1.381 0.421 5.730 1.00 0.00 C ATOM 0 H TRP A 7 -0.536 -2.363 1.524 1.00 0.00 H new ATOM 0 HA TRP A 7 1.379 -1.819 -0.579 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.393 -0.361 1.133 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.678 -0.047 0.955 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.771 -2.432 3.262 1.00 0.00 H new ATOM 0 HE1 TRP A 7 1.837 -2.275 5.669 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.968 0.937 2.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.226 -0.875 6.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -2.387 1.643 4.276 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -2.017 0.748 6.540 1.00 0.00 H new ATOM 138 N TRP A 8 3.591 -2.687 0.657 1.00 0.00 N ATOM 139 CA TRP A 8 4.717 -3.550 0.994 1.00 0.00 C ATOM 140 C TRP A 8 6.031 -2.819 0.699 1.00 0.00 C ATOM 141 O TRP A 8 6.528 -2.063 1.533 1.00 0.00 O ATOM 142 CB TRP A 8 4.626 -4.858 0.195 1.00 0.00 C ATOM 143 CG TRP A 8 5.715 -5.858 0.479 1.00 0.00 C ATOM 144 CD1 TRP A 8 5.869 -7.068 -0.135 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.744 -5.794 1.489 1.00 0.00 C ATOM 146 NE1 TRP A 8 6.959 -7.727 0.373 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.507 -6.976 1.376 1.00 0.00 C ATOM 148 CE3 TRP A 8 7.113 -4.855 2.462 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.604 -7.238 2.192 1.00 0.00 C ATOM 150 CZ3 TRP A 8 8.200 -5.123 3.272 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.935 -6.303 3.131 1.00 0.00 C ATOM 0 H TRP A 8 3.854 -1.791 0.248 1.00 0.00 H new ATOM 0 HA TRP A 8 4.688 -3.794 2.056 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.663 -5.325 0.401 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.643 -4.618 -0.868 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.223 -7.452 -0.911 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.305 -8.632 0.054 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.557 -3.937 2.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.174 -8.149 2.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.487 -4.407 4.028 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.782 -6.479 3.778 1.00 0.00 H new ATOM 162 N ARG A 9 6.585 -3.042 -0.486 1.00 0.00 N ATOM 163 CA ARG A 9 7.833 -2.401 -0.880 1.00 0.00 C ATOM 164 C ARG A 9 7.646 -0.898 -1.097 1.00 0.00 C ATOM 165 O ARG A 9 8.410 -0.093 -0.566 1.00 0.00 O ATOM 166 CB ARG A 9 8.389 -3.050 -2.149 1.00 0.00 C ATOM 167 CG ARG A 9 8.684 -4.533 -1.994 1.00 0.00 C ATOM 168 CD ARG A 9 9.711 -4.787 -0.903 1.00 0.00 C ATOM 169 NE ARG A 9 10.002 -6.209 -0.745 1.00 0.00 N ATOM 170 CZ ARG A 9 10.868 -6.696 0.142 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.527 -5.878 0.954 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.073 -8.003 0.219 1.00 0.00 N ATOM 0 H ARG A 9 6.189 -3.663 -1.192 1.00 0.00 H new ATOM 0 HA ARG A 9 8.546 -2.538 -0.067 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.674 -2.913 -2.960 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.304 -2.534 -2.440 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.763 -5.065 -1.758 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.050 -4.933 -2.940 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.631 -4.253 -1.140 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.344 -4.385 0.041 1.00 0.00 H new ATOM 0 HE ARG A 9 9.513 -6.869 -1.350 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.371 -4.871 0.900 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.189 -6.256 1.632 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.568 -8.636 -0.401 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.736 -8.376 0.898 1.00 0.00 H new ATOM 186 N PRO A 10 6.629 -0.491 -1.884 1.00 0.00 N ATOM 187 CA PRO A 10 6.371 0.927 -2.155 1.00 0.00 C ATOM 188 C PRO A 10 5.791 1.658 -0.951 1.00 0.00 C ATOM 189 O PRO A 10 5.911 2.878 -0.835 1.00 0.00 O ATOM 190 CB PRO A 10 5.359 0.890 -3.300 1.00 0.00 C ATOM 191 CG PRO A 10 4.647 -0.406 -3.132 1.00 0.00 C ATOM 192 CD PRO A 10 5.658 -1.369 -2.570 1.00 0.00 C ATOM 0 HA PRO A 10 7.287 1.467 -2.394 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.668 1.731 -3.246 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.855 0.947 -4.269 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.796 -0.299 -2.460 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.257 -0.763 -4.085 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.198 -2.075 -1.879 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.133 -1.956 -3.356 1.00 0.00 H new