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= -0.0427 X(o=-0.043,f=-0.043) USER MOD Single : A 1 HIS N :NH3+ -168:sc= 0 (180deg=-0.0953) 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 -0.866 4.182 5.601 1.00 0.00 N ATOM 2 CA HIS A 1 -0.973 2.702 5.675 1.00 0.00 C ATOM 3 C HIS A 1 -2.008 2.174 4.684 1.00 0.00 C ATOM 4 O HIS A 1 -3.023 2.824 4.431 1.00 0.00 O ATOM 5 CB HIS A 1 -1.362 2.313 7.103 1.00 0.00 C ATOM 6 CG HIS A 1 -0.371 2.756 8.134 1.00 0.00 C ATOM 7 ND1 HIS A 1 0.946 2.348 8.137 1.00 0.00 N ATOM 8 CD2 HIS A 1 -0.511 3.578 9.202 1.00 0.00 C ATOM 9 CE1 HIS A 1 1.574 2.898 9.162 1.00 0.00 C ATOM 10 NE2 HIS A 1 0.711 3.648 9.823 1.00 0.00 N ATOM 0 H1 HIS A 1 -0.026 4.496 6.127 1.00 0.00 H new ATOM 0 H2 HIS A 1 -0.781 4.475 4.607 1.00 0.00 H new ATOM 0 H3 HIS A 1 -1.716 4.613 6.017 1.00 0.00 H new ATOM 0 HA HIS A 1 -0.012 2.259 5.413 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -2.335 2.745 7.337 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -1.473 1.230 7.159 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -1.415 4.084 9.508 1.00 0.00 H new ATOM 0 HE1 HIS A 1 2.614 2.758 9.415 1.00 0.00 H new ATOM 0 HE2 HIS A 1 0.919 4.192 10.660 1.00 0.00 H new ATOM 21 N PRO A 2 -1.767 0.982 4.108 1.00 0.00 N ATOM 22 CA PRO A 2 -2.688 0.374 3.143 1.00 0.00 C ATOM 23 C PRO A 2 -4.103 0.243 3.698 1.00 0.00 C ATOM 24 O PRO A 2 -4.291 -0.020 4.885 1.00 0.00 O ATOM 25 CB PRO A 2 -2.089 -1.011 2.889 1.00 0.00 C ATOM 26 CG PRO A 2 -0.650 -0.884 3.252 1.00 0.00 C ATOM 27 CD PRO A 2 -0.584 0.137 4.353 1.00 0.00 C ATOM 0 HA PRO A 2 -2.785 0.980 2.242 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.583 -1.771 3.494 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.208 -1.307 1.847 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.246 -1.841 3.584 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.058 -0.569 2.393 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.621 -0.330 5.337 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.339 0.716 4.310 1.00 0.00 H new ATOM 35 N LEU A 3 -5.094 0.428 2.833 1.00 0.00 N ATOM 36 CA LEU A 3 -6.490 0.328 3.241 1.00 0.00 C ATOM 37 C LEU A 3 -7.308 -0.518 2.265 1.00 0.00 C ATOM 38 O LEU A 3 -8.529 -0.613 2.393 1.00 0.00 O ATOM 39 CB LEU A 3 -7.100 1.728 3.383 1.00 0.00 C ATOM 40 CG LEU A 3 -7.078 2.592 2.118 1.00 0.00 C ATOM 41 CD1 LEU A 3 -7.864 1.940 0.990 1.00 0.00 C ATOM 42 CD2 LEU A 3 -7.623 3.980 2.414 1.00 0.00 C ATOM 0 H LEU A 3 -4.957 0.648 1.846 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.519 -0.174 4.208 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.134 1.622 3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.568 2.258 4.173 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.042 2.685 1.793 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.829 2.578 0.107 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.426 0.970 0.755 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.900 1.805 1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.601 4.581 1.505 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.650 3.899 2.770 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.010 4.456 3.179 1.00 0.00 H new ATOM 54 N LYS A 4 -6.635 -1.136 1.293 1.00 0.00 N ATOM 55 CA LYS A 4 -7.313 -1.973 0.306 1.00 0.00 C ATOM 56 C LYS A 4 -6.329 -2.532 -0.715 1.00 0.00 C ATOM 57 O LYS A 4 -6.512 -3.633 -1.234 1.00 0.00 O ATOM 58 CB LYS A 4 -8.408 -1.177 -0.412 1.00 0.00 C ATOM 59 CG LYS A 4 -9.160 -1.982 -1.459 1.00 0.00 C ATOM 60 CD LYS A 4 -10.232 -1.146 -2.139 1.00 0.00 C ATOM 61 CE LYS A 4 -10.985 -1.949 -3.188 1.00 0.00 C ATOM 62 NZ LYS A 4 -12.037 -1.138 -3.858 1.00 0.00 N ATOM 0 H LYS A 4 -5.625 -1.072 1.170 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.768 -2.808 0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.118 -0.805 0.327 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.958 -0.306 -0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.459 -2.354 -2.206 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.619 -2.853 -0.990 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.933 -0.774 -1.392 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.773 -0.275 -2.607 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.283 -2.320 -3.934 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.442 -2.820 -2.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.527 -1.722 -4.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.722 -0.805 -3.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.598 -0.320 -4.327 1.00 0.00 H new ATOM 76 N GLN A 5 -5.293 -1.762 -0.999 1.00 0.00 N ATOM 77 CA GLN A 5 -4.277 -2.168 -1.963 1.00 0.00 C ATOM 78 C GLN A 5 -3.228 -3.063 -1.314 1.00 0.00 C ATOM 79 O GLN A 5 -2.659 -3.942 -1.961 1.00 0.00 O ATOM 80 CB GLN A 5 -3.608 -0.938 -2.581 1.00 0.00 C ATOM 81 CG GLN A 5 -2.533 -1.277 -3.601 1.00 0.00 C ATOM 82 CD GLN A 5 -1.887 -0.042 -4.199 1.00 0.00 C ATOM 83 OE1 GLN A 5 -2.556 0.787 -4.815 1.00 0.00 O ATOM 84 NE2 GLN A 5 -0.577 0.086 -4.019 1.00 0.00 N ATOM 0 H GLN A 5 -5.130 -0.848 -0.576 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.771 -2.738 -2.750 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.370 -0.323 -3.060 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.166 -0.337 -1.786 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.767 -1.890 -3.126 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.971 -1.876 -4.399 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.061 -0.626 -3.501 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.087 0.896 -4.398 1.00 0.00 H new ATOM 93 N TYR A 6 -2.979 -2.832 -0.034 1.00 0.00 N ATOM 94 CA TYR A 6 -1.998 -3.617 0.710 1.00 0.00 C ATOM 95 C TYR A 6 -0.632 -3.568 0.028 1.00 0.00 C ATOM 96 O TYR A 6 -0.212 -4.534 -0.610 1.00 0.00 O ATOM 97 CB TYR A 6 -2.466 -5.071 0.837 1.00 0.00 C ATOM 98 CG TYR A 6 -3.787 -5.245 1.565 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.489 -4.156 2.075 1.00 0.00 C ATOM 100 CD2 TYR A 6 -4.330 -6.513 1.745 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.689 -4.328 2.738 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.530 -6.690 2.407 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.205 -5.595 2.901 1.00 0.00 C ATOM 104 OH TYR A 6 -7.400 -5.769 3.561 1.00 0.00 O ATOM 0 H TYR A 6 -3.442 -2.107 0.514 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.903 -3.185 1.706 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.557 -5.499 -0.161 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.699 -5.642 1.360 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.089 -3.161 1.950 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.804 -7.375 1.360 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.221 -3.472 3.127 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.937 -7.682 2.537 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.623 -6.723 3.588 1.00 0.00 H new ATOM 114 N TRP A 7 0.054 -2.437 0.162 1.00 0.00 N ATOM 115 CA TRP A 7 1.369 -2.268 -0.448 1.00 0.00 C ATOM 116 C TRP A 7 2.460 -2.866 0.434 1.00 0.00 C ATOM 117 O TRP A 7 2.293 -2.991 1.647 1.00 0.00 O ATOM 118 CB TRP A 7 1.657 -0.786 -0.696 1.00 0.00 C ATOM 119 CG TRP A 7 1.652 0.041 0.553 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.465 -0.112 1.640 1.00 0.00 C ATOM 121 CD2 TRP A 7 0.798 1.154 0.844 1.00 0.00 C ATOM 122 NE1 TRP A 7 2.167 0.836 2.589 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.148 1.625 2.124 1.00 0.00 C ATOM 124 CE3 TRP A 7 -0.228 1.798 0.147 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.507 2.709 2.719 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -0.862 2.874 0.739 1.00 0.00 C ATOM 127 CH2 TRP A 7 -0.493 3.320 2.013 1.00 0.00 C ATOM 0 H TRP A 7 -0.277 -1.627 0.685 1.00 0.00 H new ATOM 0 HA TRP A 7 1.366 -2.795 -1.402 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.628 -0.689 -1.182 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.913 -0.390 -1.387 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.230 -0.868 1.739 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.629 0.936 3.493 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.520 1.461 -0.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.789 3.055 3.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.656 3.379 0.209 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.008 4.164 2.448 1.00 0.00 H new ATOM 138 N TRP A 8 3.578 -3.233 -0.185 1.00 0.00 N ATOM 139 CA TRP A 8 4.698 -3.817 0.542 1.00 0.00 C ATOM 140 C TRP A 8 5.873 -2.832 0.550 1.00 0.00 C ATOM 141 O TRP A 8 5.918 -1.919 1.374 1.00 0.00 O ATOM 142 CB TRP A 8 5.100 -5.148 -0.105 1.00 0.00 C ATOM 143 CG TRP A 8 6.231 -5.873 0.578 1.00 0.00 C ATOM 144 CD1 TRP A 8 6.790 -7.049 0.165 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.887 -5.537 1.818 1.00 0.00 C ATOM 146 NE1 TRP A 8 7.789 -7.430 1.024 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.863 -6.528 2.051 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.766 -4.492 2.745 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.704 -6.505 3.161 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.599 -4.476 3.848 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.557 -5.474 4.046 1.00 0.00 C ATOM 0 H TRP A 8 3.732 -3.136 -1.189 1.00 0.00 H new ATOM 0 HA TRP A 8 4.405 -4.014 1.573 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.229 -5.803 -0.125 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.382 -4.960 -1.141 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.488 -7.600 -0.713 1.00 0.00 H new ATOM 0 HE1 TRP A 8 8.382 -8.253 0.915 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.033 -3.712 2.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.446 -7.274 3.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.508 -3.678 4.570 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.195 -5.430 4.917 1.00 0.00 H new ATOM 162 N ARG A 9 6.817 -3.015 -0.367 1.00 0.00 N ATOM 163 CA ARG A 9 7.978 -2.137 -0.454 1.00 0.00 C ATOM 164 C ARG A 9 7.559 -0.685 -0.689 1.00 0.00 C ATOM 165 O ARG A 9 8.086 0.227 -0.051 1.00 0.00 O ATOM 166 CB ARG A 9 8.918 -2.600 -1.571 1.00 0.00 C ATOM 167 CG ARG A 9 9.448 -4.011 -1.373 1.00 0.00 C ATOM 168 CD ARG A 9 10.233 -4.136 -0.079 1.00 0.00 C ATOM 169 NE ARG A 9 10.748 -5.489 0.121 1.00 0.00 N ATOM 170 CZ ARG A 9 11.468 -5.860 1.177 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.763 -4.984 2.128 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.894 -7.112 1.282 1.00 0.00 N ATOM 0 H ARG A 9 6.801 -3.763 -1.060 1.00 0.00 H new ATOM 0 HA ARG A 9 8.506 -2.189 0.498 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.390 -2.549 -2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.760 -1.910 -1.636 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.616 -4.715 -1.364 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.086 -4.282 -2.214 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.063 -3.430 -0.089 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.593 -3.864 0.761 1.00 0.00 H new ATOM 0 HE ARG A 9 10.544 -6.190 -0.591 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.438 -4.020 2.052 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.315 -5.274 2.935 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.670 -7.790 0.554 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.446 -7.397 2.091 1.00 0.00 H new ATOM 186 N PRO A 10 6.602 -0.441 -1.607 1.00 0.00 N ATOM 187 CA PRO A 10 6.129 0.916 -1.907 1.00 0.00 C ATOM 188 C PRO A 10 5.591 1.624 -0.668 1.00 0.00 C ATOM 189 O PRO A 10 5.835 1.197 0.460 1.00 0.00 O ATOM 190 CB PRO A 10 5.004 0.695 -2.923 1.00 0.00 C ATOM 191 CG PRO A 10 5.278 -0.643 -3.516 1.00 0.00 C ATOM 192 CD PRO A 10 5.908 -1.457 -2.422 1.00 0.00 C ATOM 0 HA PRO A 10 6.933 1.551 -2.279 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.027 0.721 -2.441 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.003 1.473 -3.687 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.358 -1.109 -3.870 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.944 -0.561 -4.375 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.161 -1.998 -1.841 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.602 -2.198 -2.819 1.00 0.00 H new