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 : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -124:sc= -2.14! (180deg=-4.95!) USER MOD Single : A 4 LYS NZ :NH3+ -144:sc= -0.169 (180deg=-1.04) 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 -9.975 2.066 -3.226 1.00 0.00 N ATOM 2 CA HIS A 1 -10.661 1.412 -2.075 1.00 0.00 C ATOM 3 C HIS A 1 -9.759 0.381 -1.389 1.00 0.00 C ATOM 4 O HIS A 1 -9.500 0.484 -0.191 1.00 0.00 O ATOM 5 CB HIS A 1 -11.953 0.751 -2.569 1.00 0.00 C ATOM 6 CG HIS A 1 -12.720 0.050 -1.490 1.00 0.00 C ATOM 7 ND1 HIS A 1 -13.205 0.694 -0.371 1.00 0.00 N ATOM 8 CD2 HIS A 1 -13.085 -1.248 -1.363 1.00 0.00 C ATOM 9 CE1 HIS A 1 -13.835 -0.177 0.398 1.00 0.00 C ATOM 10 NE2 HIS A 1 -13.777 -1.362 -0.182 1.00 0.00 N ATOM 0 H1 HIS A 1 -9.980 3.097 -3.093 1.00 0.00 H new ATOM 0 H2 HIS A 1 -8.993 1.729 -3.282 1.00 0.00 H new ATOM 0 H3 HIS A 1 -10.473 1.828 -4.108 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.897 2.175 -1.334 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -12.590 1.511 -3.021 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -11.708 0.034 -3.353 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -12.872 -2.045 -2.060 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -14.315 0.043 1.340 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -14.181 -2.223 0.187 1.00 0.00 H new ATOM 21 N PRO A 2 -9.275 -0.635 -2.132 1.00 0.00 N ATOM 22 CA PRO A 2 -8.408 -1.682 -1.584 1.00 0.00 C ATOM 23 C PRO A 2 -7.201 -1.123 -0.854 1.00 0.00 C ATOM 24 O PRO A 2 -7.131 0.064 -0.538 1.00 0.00 O ATOM 25 CB PRO A 2 -7.951 -2.467 -2.825 1.00 0.00 C ATOM 26 CG PRO A 2 -8.281 -1.582 -3.975 1.00 0.00 C ATOM 27 CD PRO A 2 -9.525 -0.872 -3.556 1.00 0.00 C ATOM 0 HA PRO A 2 -8.936 -2.286 -0.846 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.883 -2.683 -2.786 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.468 -3.424 -2.901 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.473 -0.880 -4.180 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.441 -2.158 -4.886 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.669 0.058 -4.105 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.416 -1.479 -3.718 1.00 0.00 H new ATOM 35 N LEU A 3 -6.249 -2.003 -0.598 1.00 0.00 N ATOM 36 CA LEU A 3 -5.021 -1.627 0.096 1.00 0.00 C ATOM 37 C LEU A 3 -3.926 -1.198 -0.879 1.00 0.00 C ATOM 38 O LEU A 3 -2.745 -1.194 -0.530 1.00 0.00 O ATOM 39 CB LEU A 3 -4.524 -2.779 0.976 1.00 0.00 C ATOM 40 CG LEU A 3 -4.307 -4.116 0.258 1.00 0.00 C ATOM 41 CD1 LEU A 3 -3.220 -4.000 -0.798 1.00 0.00 C ATOM 42 CD2 LEU A 3 -3.959 -5.206 1.261 1.00 0.00 C ATOM 0 H LEU A 3 -6.299 -2.988 -0.860 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.256 -0.772 0.729 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.584 -2.479 1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.242 -2.932 1.782 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.237 -4.385 -0.243 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.087 -4.963 -1.291 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.508 -3.251 -1.536 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.284 -3.703 -0.325 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.808 -6.149 0.736 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.045 -4.935 1.790 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.774 -5.316 1.976 1.00 0.00 H new ATOM 54 N LYS A 4 -4.315 -0.841 -2.098 1.00 0.00 N ATOM 55 CA LYS A 4 -3.354 -0.417 -3.107 1.00 0.00 C ATOM 56 C LYS A 4 -2.503 0.744 -2.615 1.00 0.00 C ATOM 57 O LYS A 4 -1.393 0.969 -3.091 1.00 0.00 O ATOM 58 CB LYS A 4 -4.076 -0.006 -4.383 1.00 0.00 C ATOM 59 CG LYS A 4 -4.923 -1.109 -4.978 1.00 0.00 C ATOM 60 CD LYS A 4 -4.072 -2.299 -5.388 1.00 0.00 C ATOM 61 CE LYS A 4 -4.910 -3.374 -6.050 1.00 0.00 C ATOM 62 NZ LYS A 4 -5.970 -3.893 -5.141 1.00 0.00 N ATOM 0 H LYS A 4 -5.286 -0.837 -2.410 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.698 -1.264 -3.310 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.711 0.855 -4.171 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.340 0.314 -5.121 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.671 -1.427 -4.252 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.462 -0.729 -5.846 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.290 -1.971 -6.073 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.574 -2.712 -4.511 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.371 -2.971 -6.952 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.265 -4.196 -6.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.099 -4.912 -5.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.689 -3.733 -4.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.864 -3.396 -5.331 1.00 0.00 H new ATOM 76 N GLN A 5 -3.034 1.483 -1.664 1.00 0.00 N ATOM 77 CA GLN A 5 -2.326 2.621 -1.106 1.00 0.00 C ATOM 78 C GLN A 5 -1.474 2.215 0.088 1.00 0.00 C ATOM 79 O GLN A 5 -0.907 3.064 0.774 1.00 0.00 O ATOM 80 CB GLN A 5 -3.315 3.695 -0.686 1.00 0.00 C ATOM 81 CG GLN A 5 -4.396 3.180 0.250 1.00 0.00 C ATOM 82 CD GLN A 5 -5.347 4.271 0.702 1.00 0.00 C ATOM 83 OE1 GLN A 5 -6.012 4.910 -0.115 1.00 0.00 O ATOM 84 NE2 GLN A 5 -5.420 4.489 2.010 1.00 0.00 N ATOM 0 H GLN A 5 -3.955 1.317 -1.259 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.665 3.013 -1.879 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.775 4.505 -0.196 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.784 4.116 -1.575 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.962 2.395 -0.252 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.928 2.726 1.124 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.851 3.936 2.652 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.045 5.209 2.373 1.00 0.00 H new ATOM 93 N TYR A 6 -1.384 0.914 0.336 1.00 0.00 N ATOM 94 CA TYR A 6 -0.593 0.418 1.453 1.00 0.00 C ATOM 95 C TYR A 6 0.842 0.145 1.039 1.00 0.00 C ATOM 96 O TYR A 6 1.758 0.224 1.858 1.00 0.00 O ATOM 97 CB TYR A 6 -1.220 -0.840 2.055 1.00 0.00 C ATOM 98 CG TYR A 6 -2.500 -0.573 2.815 1.00 0.00 C ATOM 99 CD1 TYR A 6 -3.589 0.023 2.196 1.00 0.00 C ATOM 100 CD2 TYR A 6 -2.613 -0.913 4.157 1.00 0.00 C ATOM 101 CE1 TYR A 6 -4.757 0.273 2.893 1.00 0.00 C ATOM 102 CE2 TYR A 6 -3.777 -0.669 4.861 1.00 0.00 C ATOM 103 CZ TYR A 6 -4.845 -0.076 4.224 1.00 0.00 C ATOM 104 OH TYR A 6 -6.006 0.172 4.921 1.00 0.00 O ATOM 0 H TYR A 6 -1.844 0.190 -0.216 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.583 1.198 2.214 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.424 -1.553 1.256 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.500 -1.310 2.725 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.524 0.296 1.153 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.777 -1.376 4.659 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.596 0.739 2.397 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.849 -0.941 5.904 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.904 -0.135 5.846 1.00 0.00 H new ATOM 114 N TRP A 7 1.037 -0.161 -0.233 1.00 0.00 N ATOM 115 CA TRP A 7 2.372 -0.428 -0.740 1.00 0.00 C ATOM 116 C TRP A 7 3.017 0.841 -1.270 1.00 0.00 C ATOM 117 O TRP A 7 3.410 0.918 -2.434 1.00 0.00 O ATOM 118 CB TRP A 7 2.359 -1.519 -1.801 1.00 0.00 C ATOM 119 CG TRP A 7 1.451 -1.236 -2.942 1.00 0.00 C ATOM 120 CD1 TRP A 7 0.097 -1.261 -2.940 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.851 -0.849 -4.244 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.378 -0.955 -4.198 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.691 -0.687 -5.015 1.00 0.00 C ATOM 124 CE3 TRP A 7 3.088 -0.639 -4.824 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.740 -0.320 -6.357 1.00 0.00 C ATOM 126 CZ3 TRP A 7 3.147 -0.271 -6.155 1.00 0.00 C ATOM 127 CH2 TRP A 7 1.976 -0.115 -6.911 1.00 0.00 C ATOM 0 H TRP A 7 0.294 -0.230 -0.928 1.00 0.00 H new ATOM 0 HA TRP A 7 2.974 -0.790 0.094 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.372 -1.656 -2.180 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.062 -2.460 -1.338 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.519 -1.487 -2.082 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.360 -0.932 -4.475 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.993 -0.760 -4.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.162 -0.201 -6.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 4.107 -0.101 -6.619 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.050 0.172 -7.949 1.00 0.00 H new ATOM 138 N TRP A 8 3.114 1.836 -0.402 1.00 0.00 N ATOM 139 CA TRP A 8 3.702 3.117 -0.762 1.00 0.00 C ATOM 140 C TRP A 8 5.174 3.171 -0.378 1.00 0.00 C ATOM 141 O TRP A 8 5.960 3.890 -0.994 1.00 0.00 O ATOM 142 CB TRP A 8 2.947 4.241 -0.058 1.00 0.00 C ATOM 143 CG TRP A 8 3.393 5.611 -0.474 1.00 0.00 C ATOM 144 CD1 TRP A 8 3.358 6.136 -1.733 1.00 0.00 C ATOM 145 CD2 TRP A 8 3.939 6.629 0.371 1.00 0.00 C ATOM 146 NE1 TRP A 8 3.850 7.419 -1.723 1.00 0.00 N ATOM 147 CE2 TRP A 8 4.213 7.745 -0.443 1.00 0.00 C ATOM 148 CE3 TRP A 8 4.222 6.707 1.738 1.00 0.00 C ATOM 149 CZ2 TRP A 8 4.756 8.922 0.065 1.00 0.00 C ATOM 150 CZ3 TRP A 8 4.762 7.875 2.241 1.00 0.00 C ATOM 151 CH2 TRP A 8 5.024 8.970 1.406 1.00 0.00 C ATOM 0 H TRP A 8 2.790 1.780 0.564 1.00 0.00 H new ATOM 0 HA TRP A 8 3.625 3.239 -1.842 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.881 4.136 -0.262 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.077 4.136 1.019 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.996 5.619 -2.609 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.932 8.029 -2.536 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.022 5.869 2.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.958 9.767 -0.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.986 7.946 3.295 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.446 9.870 1.830 1.00 0.00 H new ATOM 162 N ARG A 9 5.539 2.406 0.647 1.00 0.00 N ATOM 163 CA ARG A 9 6.919 2.366 1.127 1.00 0.00 C ATOM 164 C ARG A 9 7.246 1.065 1.866 1.00 0.00 C ATOM 165 O ARG A 9 8.289 0.457 1.619 1.00 0.00 O ATOM 166 CB ARG A 9 7.212 3.567 2.037 1.00 0.00 C ATOM 167 CG ARG A 9 7.122 4.911 1.334 1.00 0.00 C ATOM 168 CD ARG A 9 8.168 5.037 0.237 1.00 0.00 C ATOM 169 NE ARG A 9 9.527 4.950 0.764 1.00 0.00 N ATOM 170 CZ ARG A 9 10.622 5.032 0.011 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.521 5.204 -1.300 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.820 4.944 0.573 1.00 0.00 N ATOM 0 H ARG A 9 4.897 1.804 1.163 1.00 0.00 H new ATOM 0 HA ARG A 9 7.557 2.413 0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.511 3.557 2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.211 3.455 2.459 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.127 5.033 0.905 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.256 5.713 2.060 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.015 4.251 -0.502 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.039 5.989 -0.279 1.00 0.00 H new ATOM 0 HE ARG A 9 9.644 4.819 1.769 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.601 5.274 -1.736 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.363 5.266 -1.873 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.902 4.814 1.581 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.659 5.007 -0.003 1.00 0.00 H new ATOM 186 N PRO A 10 6.381 0.622 2.796 1.00 0.00 N ATOM 187 CA PRO A 10 6.604 -0.587 3.574 1.00 0.00 C ATOM 188 C PRO A 10 6.008 -1.830 2.931 1.00 0.00 C ATOM 189 O PRO A 10 6.716 -2.805 2.678 1.00 0.00 O ATOM 190 CB PRO A 10 5.913 -0.274 4.905 1.00 0.00 C ATOM 191 CG PRO A 10 4.979 0.876 4.636 1.00 0.00 C ATOM 192 CD PRO A 10 5.131 1.267 3.187 1.00 0.00 C ATOM 0 HA PRO A 10 7.665 -0.819 3.668 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.365 -1.142 5.272 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.644 -0.011 5.670 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.949 0.589 4.848 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.215 1.719 5.286 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.292 0.917 2.585 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.181 2.349 3.065 1.00 0.00 H new ATOM 200 N SER A 11 4.710 -1.795 2.653 1.00 0.00 N ATOM 201 CA SER A 11 4.047 -2.928 2.025 1.00 0.00 C ATOM 202 C SER A 11 4.486 -3.073 0.568 1.00 0.00 C ATOM 203 O SER A 11 3.890 -3.834 -0.194 1.00 0.00 O ATOM 204 CB SER A 11 2.528 -2.767 2.099 1.00 0.00 C ATOM 205 OG SER A 11 2.090 -2.661 3.442 1.00 0.00 O ATOM 0 H SER A 11 4.101 -1.001 2.851 1.00 0.00 H new ATOM 0 HA SER A 11 4.333 -3.830 2.566 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.226 -1.879 1.544 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.045 -3.620 1.622 1.00 0.00 H new ATOM 0 HG SER A 11 1.116 -2.557 3.461 1.00 0.00 H new ATOM 211 N ILE A 12 5.534 -2.340 0.182 1.00 0.00 N ATOM 212 CA ILE A 12 6.043 -2.396 -1.185 1.00 0.00 C ATOM 213 C ILE A 12 6.297 -3.838 -1.621 1.00 0.00 C ATOM 214 O ILE A 12 5.909 -4.189 -2.754 1.00 0.00 O ATOM 215 CB ILE A 12 7.350 -1.588 -1.330 1.00 0.00 C ATOM 216 CG1 ILE A 12 7.848 -1.624 -2.776 1.00 0.00 C ATOM 217 CG2 ILE A 12 8.413 -2.127 -0.385 1.00 0.00 C ATOM 218 CD1 ILE A 12 6.869 -1.037 -3.769 1.00 0.00 C ATOM 219 OXT ILE A 12 6.882 -4.602 -0.824 1.00 0.00 O ATOM 0 H ILE A 12 6.043 -1.704 0.796 1.00 0.00 H new ATOM 0 HA ILE A 12 5.279 -1.957 -1.826 1.00 0.00 H new ATOM 0 HB ILE A 12 7.146 -0.551 -1.065 1.00 0.00 H new ATOM 0 HG12 ILE A 12 8.789 -1.078 -2.841 1.00 0.00 H new ATOM 0 HG13 ILE A 12 8.058 -2.657 -3.053 1.00 0.00 H new ATOM 0 HG21 ILE A 12 9.329 -1.547 -0.499 1.00 0.00 H new ATOM 0 HG22 ILE A 12 8.059 -2.049 0.643 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.614 -3.172 -0.621 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.289 -1.096 -4.773 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.935 -1.597 -3.733 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.677 0.006 -3.517 1.00 0.00 H new TER 231 ILE A 12