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= -0.0719 X(o=-0.072,f=-0.072) USER MOD Single : A 1 HIS N :NH3+ -169:sc= 0 (180deg=-0.11) 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 -5.908 7.294 -0.625 1.00 0.00 N ATOM 2 CA HIS A 1 -5.234 6.111 -0.031 1.00 0.00 C ATOM 3 C HIS A 1 -6.187 4.922 0.067 1.00 0.00 C ATOM 4 O HIS A 1 -6.935 4.795 1.037 1.00 0.00 O ATOM 5 CB HIS A 1 -4.721 6.492 1.360 1.00 0.00 C ATOM 6 CG HIS A 1 -3.740 7.623 1.346 1.00 0.00 C ATOM 7 ND1 HIS A 1 -2.541 7.573 0.665 1.00 0.00 N ATOM 8 CD2 HIS A 1 -3.786 8.843 1.932 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.892 8.712 0.835 1.00 0.00 C ATOM 10 NE2 HIS A 1 -2.626 9.500 1.599 1.00 0.00 N ATOM 0 H1 HIS A 1 -5.199 8.020 -0.851 1.00 0.00 H new ATOM 0 H2 HIS A 1 -6.403 7.011 -1.495 1.00 0.00 H new ATOM 0 H3 HIS A 1 -6.594 7.680 0.054 1.00 0.00 H new ATOM 0 HA HIS A 1 -4.404 5.813 -0.671 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -5.568 6.764 1.989 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -4.252 5.620 1.817 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -4.586 9.228 2.547 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -0.926 8.956 0.420 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -2.373 10.443 1.894 1.00 0.00 H new ATOM 21 N PRO A 2 -6.175 4.030 -0.939 1.00 0.00 N ATOM 22 CA PRO A 2 -7.044 2.848 -0.958 1.00 0.00 C ATOM 23 C PRO A 2 -6.669 1.839 0.121 1.00 0.00 C ATOM 24 O PRO A 2 -5.525 1.390 0.196 1.00 0.00 O ATOM 25 CB PRO A 2 -6.816 2.255 -2.350 1.00 0.00 C ATOM 26 CG PRO A 2 -5.466 2.739 -2.753 1.00 0.00 C ATOM 27 CD PRO A 2 -5.315 4.101 -2.136 1.00 0.00 C ATOM 0 HA PRO A 2 -8.084 3.105 -0.759 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.855 1.166 -2.327 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.581 2.587 -3.052 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -4.687 2.062 -2.401 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.377 2.790 -3.838 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.278 4.311 -1.874 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.638 4.889 -2.817 1.00 0.00 H new ATOM 35 N LEU A 3 -7.641 1.485 0.956 1.00 0.00 N ATOM 36 CA LEU A 3 -7.413 0.528 2.034 1.00 0.00 C ATOM 37 C LEU A 3 -7.296 -0.901 1.504 1.00 0.00 C ATOM 38 O LEU A 3 -6.914 -1.813 2.238 1.00 0.00 O ATOM 39 CB LEU A 3 -8.531 0.632 3.078 1.00 0.00 C ATOM 40 CG LEU A 3 -9.950 0.371 2.564 1.00 0.00 C ATOM 41 CD1 LEU A 3 -10.085 -1.034 1.998 1.00 0.00 C ATOM 42 CD2 LEU A 3 -10.966 0.599 3.674 1.00 0.00 C ATOM 0 H LEU A 3 -8.594 1.846 0.907 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.464 0.776 2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.320 -0.075 3.880 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.501 1.630 3.516 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.148 1.075 1.756 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.104 -1.187 1.642 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.388 -1.161 1.169 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -9.860 -1.763 2.776 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.970 0.410 3.293 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.758 -0.079 4.502 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.899 1.630 4.023 1.00 0.00 H new ATOM 54 N LYS A 4 -7.626 -1.094 0.229 1.00 0.00 N ATOM 55 CA LYS A 4 -7.553 -2.416 -0.386 1.00 0.00 C ATOM 56 C LYS A 4 -6.132 -2.737 -0.842 1.00 0.00 C ATOM 57 O LYS A 4 -5.796 -3.896 -1.082 1.00 0.00 O ATOM 58 CB LYS A 4 -8.513 -2.499 -1.576 1.00 0.00 C ATOM 59 CG LYS A 4 -8.499 -3.850 -2.276 1.00 0.00 C ATOM 60 CD LYS A 4 -9.467 -3.879 -3.448 1.00 0.00 C ATOM 61 CE LYS A 4 -9.453 -5.228 -4.148 1.00 0.00 C ATOM 62 NZ LYS A 4 -10.398 -5.266 -5.297 1.00 0.00 N ATOM 0 H LYS A 4 -7.945 -0.354 -0.396 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.844 -3.151 0.364 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.525 -2.288 -1.231 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.254 -1.723 -2.296 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.491 -4.068 -2.629 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.763 -4.633 -1.565 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.475 -3.662 -3.094 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.203 -3.096 -4.159 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.444 -5.444 -4.500 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.716 -6.010 -3.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.359 -6.202 -5.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.364 -5.085 -4.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.132 -4.537 -5.989 1.00 0.00 H new ATOM 76 N GLN A 5 -5.301 -1.706 -0.957 1.00 0.00 N ATOM 77 CA GLN A 5 -3.919 -1.885 -1.385 1.00 0.00 C ATOM 78 C GLN A 5 -2.979 -1.939 -0.185 1.00 0.00 C ATOM 79 O GLN A 5 -2.521 -0.906 0.304 1.00 0.00 O ATOM 80 CB GLN A 5 -3.504 -0.751 -2.324 1.00 0.00 C ATOM 81 CG GLN A 5 -2.070 -0.864 -2.818 1.00 0.00 C ATOM 82 CD GLN A 5 -1.682 0.270 -3.745 1.00 0.00 C ATOM 83 OE1 GLN A 5 -2.289 0.462 -4.799 1.00 0.00 O ATOM 84 NE2 GLN A 5 -0.664 1.030 -3.357 1.00 0.00 N ATOM 0 H GLN A 5 -5.560 -0.739 -0.760 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.850 -2.833 -1.919 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.175 -0.737 -3.183 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.628 0.201 -1.808 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.395 -0.876 -1.962 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.943 -1.813 -3.338 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.189 0.835 -2.476 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.357 1.808 -3.940 1.00 0.00 H new ATOM 93 N TYR A 6 -2.693 -3.150 0.283 1.00 0.00 N ATOM 94 CA TYR A 6 -1.805 -3.340 1.423 1.00 0.00 C ATOM 95 C TYR A 6 -0.354 -3.029 1.052 1.00 0.00 C ATOM 96 O TYR A 6 0.502 -2.911 1.926 1.00 0.00 O ATOM 97 CB TYR A 6 -1.910 -4.776 1.947 1.00 0.00 C ATOM 98 CG TYR A 6 -3.298 -5.172 2.419 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.366 -4.279 2.374 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.536 -6.448 2.915 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.625 -4.648 2.808 1.00 0.00 C ATOM 102 CE2 TYR A 6 -4.793 -6.823 3.350 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.833 -5.921 3.295 1.00 0.00 C ATOM 104 OH TYR A 6 -7.085 -6.292 3.727 1.00 0.00 O ATOM 0 H TYR A 6 -3.064 -4.015 -0.111 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.115 -2.648 2.206 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.598 -5.461 1.159 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.209 -4.901 2.773 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.207 -3.281 1.993 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.724 -7.159 2.961 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.442 -3.943 2.766 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.959 -7.819 3.732 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.062 -7.221 4.038 1.00 0.00 H new ATOM 114 N TRP A 7 -0.090 -2.902 -0.249 1.00 0.00 N ATOM 115 CA TRP A 7 1.251 -2.605 -0.758 1.00 0.00 C ATOM 116 C TRP A 7 2.316 -3.448 -0.057 1.00 0.00 C ATOM 117 O TRP A 7 2.001 -4.375 0.689 1.00 0.00 O ATOM 118 CB TRP A 7 1.571 -1.113 -0.602 1.00 0.00 C ATOM 119 CG TRP A 7 1.555 -0.629 0.817 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.344 -1.067 1.843 1.00 0.00 C ATOM 121 CD2 TRP A 7 0.709 0.388 1.368 1.00 0.00 C ATOM 122 NE1 TRP A 7 2.040 -0.386 2.996 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.040 0.512 2.732 1.00 0.00 C ATOM 124 CE3 TRP A 7 -0.294 1.205 0.841 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.402 1.421 3.572 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -0.927 2.106 1.677 1.00 0.00 C ATOM 127 CH2 TRP A 7 -0.576 2.208 3.029 1.00 0.00 C ATOM 0 H TRP A 7 -0.796 -3.002 -0.978 1.00 0.00 H new ATOM 0 HA TRP A 7 1.263 -2.860 -1.818 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.554 -0.916 -1.031 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.850 -0.535 -1.180 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.097 -1.837 1.759 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.487 -0.526 3.902 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.570 1.134 -0.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.670 1.502 4.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.705 2.742 1.281 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.088 2.923 3.656 1.00 0.00 H new ATOM 138 N TRP A 8 3.581 -3.121 -0.307 1.00 0.00 N ATOM 139 CA TRP A 8 4.693 -3.846 0.294 1.00 0.00 C ATOM 140 C TRP A 8 5.925 -2.936 0.357 1.00 0.00 C ATOM 141 O TRP A 8 6.081 -2.159 1.299 1.00 0.00 O ATOM 142 CB TRP A 8 4.987 -5.115 -0.518 1.00 0.00 C ATOM 143 CG TRP A 8 6.099 -5.976 0.023 1.00 0.00 C ATOM 144 CD1 TRP A 8 6.567 -7.125 -0.547 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.823 -5.825 1.261 1.00 0.00 C ATOM 146 NE1 TRP A 8 7.575 -7.660 0.214 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.746 -6.889 1.332 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.804 -4.891 2.307 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.630 -7.045 2.397 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.681 -5.052 3.364 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.584 -6.119 3.400 1.00 0.00 C ATOM 0 H TRP A 8 3.860 -2.357 -0.923 1.00 0.00 H new ATOM 0 HA TRP A 8 4.431 -4.144 1.309 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.077 -5.713 -0.570 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.237 -4.825 -1.539 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.196 -7.552 -1.467 1.00 0.00 H new ATOM 0 HE1 TRP A 8 8.111 -8.497 -0.016 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.115 -4.059 2.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.327 -7.869 2.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.668 -4.341 4.177 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.259 -6.213 4.238 1.00 0.00 H new ATOM 162 N ARG A 9 6.793 -3.030 -0.643 1.00 0.00 N ATOM 163 CA ARG A 9 8.000 -2.211 -0.685 1.00 0.00 C ATOM 164 C ARG A 9 7.655 -0.721 -0.700 1.00 0.00 C ATOM 165 O ARG A 9 8.239 0.061 0.051 1.00 0.00 O ATOM 166 CB ARG A 9 8.853 -2.569 -1.906 1.00 0.00 C ATOM 167 CG ARG A 9 9.306 -4.019 -1.929 1.00 0.00 C ATOM 168 CD ARG A 9 10.149 -4.359 -0.710 1.00 0.00 C ATOM 169 NE ARG A 9 10.588 -5.753 -0.721 1.00 0.00 N ATOM 170 CZ ARG A 9 11.339 -6.301 0.233 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.743 -5.576 1.268 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.687 -7.578 0.149 1.00 0.00 N ATOM 0 H ARG A 9 6.685 -3.664 -1.435 1.00 0.00 H new ATOM 0 HA ARG A 9 8.575 -2.419 0.217 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.282 -2.361 -2.811 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.731 -1.923 -1.928 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.435 -4.673 -1.964 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.882 -4.207 -2.835 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.020 -3.705 -0.677 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.572 -4.167 0.195 1.00 0.00 H new ATOM 0 HE ARG A 9 10.303 -6.340 -1.505 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.479 -4.593 1.336 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.318 -6.001 1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.380 -8.139 -0.645 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.262 -7.999 0.879 1.00 0.00 H new ATOM 186 N PRO A 10 6.702 -0.300 -1.555 1.00 0.00 N ATOM 187 CA PRO A 10 6.292 1.098 -1.659 1.00 0.00 C ATOM 188 C PRO A 10 5.267 1.475 -0.593 1.00 0.00 C ATOM 189 O PRO A 10 4.135 0.994 -0.610 1.00 0.00 O ATOM 190 CB PRO A 10 5.663 1.190 -3.063 1.00 0.00 C ATOM 191 CG PRO A 10 5.736 -0.191 -3.645 1.00 0.00 C ATOM 192 CD PRO A 10 5.947 -1.131 -2.492 1.00 0.00 C ATOM 0 HA PRO A 10 7.130 1.780 -1.511 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.630 1.534 -3.005 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.203 1.904 -3.685 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.819 -0.435 -4.181 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.554 -0.267 -4.362 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.003 -1.472 -2.066 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.503 -2.021 -2.788 1.00 0.00 H new