USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.035) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0021 X(o=-0.0021,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 2 -14.275 -0.074 -1.875 1.00 0.00 N ATOM 22 CA GLU A 2 -13.473 0.841 -2.746 1.00 0.00 C ATOM 23 C GLU A 2 -12.318 1.602 -2.022 1.00 0.00 C ATOM 24 O GLU A 2 -11.166 1.552 -2.466 1.00 0.00 O ATOM 25 CB GLU A 2 -14.392 1.729 -3.640 1.00 0.00 C ATOM 26 CG GLU A 2 -13.696 2.365 -4.862 1.00 0.00 C ATOM 27 CD GLU A 2 -14.650 3.213 -5.707 1.00 0.00 C ATOM 28 OE1 GLU A 2 -15.263 2.776 -6.680 1.00 0.00 O ATOM 29 OE2 GLU A 2 -14.738 4.504 -5.252 1.00 0.00 O ATOM 0 HA GLU A 2 -12.917 0.198 -3.428 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.227 1.123 -3.991 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.812 2.525 -3.025 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.868 2.987 -4.521 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.269 1.578 -5.483 1.00 0.00 H new ATOM 37 N VAL A 3 -12.637 2.292 -0.917 1.00 0.00 N ATOM 38 CA VAL A 3 -11.668 3.037 -0.069 1.00 0.00 C ATOM 39 C VAL A 3 -10.761 2.030 0.706 1.00 0.00 C ATOM 40 O VAL A 3 -9.539 2.085 0.557 1.00 0.00 O ATOM 41 CB VAL A 3 -12.427 4.065 0.843 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.476 4.868 1.752 1.00 0.00 C ATOM 43 CG2 VAL A 3 -13.301 5.078 0.064 1.00 0.00 C ATOM 0 H VAL A 3 -13.595 2.355 -0.572 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.995 3.633 -0.685 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.079 3.432 1.444 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.055 5.563 2.360 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.930 4.184 2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.769 5.425 1.137 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.791 5.752 0.767 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.672 5.655 -0.614 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.056 4.541 -0.510 1.00 0.00 H new ATOM 53 N SER A 4 -11.367 1.117 1.493 1.00 0.00 N ATOM 54 CA SER A 4 -10.635 0.062 2.256 1.00 0.00 C ATOM 55 C SER A 4 -9.650 -0.811 1.409 1.00 0.00 C ATOM 56 O SER A 4 -8.488 -0.961 1.797 1.00 0.00 O ATOM 57 CB SER A 4 -11.655 -0.799 3.041 1.00 0.00 C ATOM 58 OG SER A 4 -12.561 -1.491 2.184 1.00 0.00 O ATOM 0 H SER A 4 -12.378 1.083 1.623 1.00 0.00 H new ATOM 0 HA SER A 4 -9.974 0.581 2.950 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.118 -1.521 3.656 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.219 -0.159 3.720 1.00 0.00 H new ATOM 0 HG SER A 4 -13.183 -2.021 2.725 1.00 0.00 H new ATOM 64 N GLU A 5 -10.110 -1.330 0.248 1.00 0.00 N ATOM 65 CA GLU A 5 -9.273 -2.142 -0.683 1.00 0.00 C ATOM 66 C GLU A 5 -8.038 -1.407 -1.293 1.00 0.00 C ATOM 67 O GLU A 5 -6.939 -1.969 -1.275 1.00 0.00 O ATOM 68 CB GLU A 5 -10.156 -2.830 -1.767 1.00 0.00 C ATOM 69 CG GLU A 5 -11.026 -1.929 -2.669 1.00 0.00 C ATOM 70 CD GLU A 5 -11.880 -2.718 -3.663 1.00 0.00 C ATOM 71 OE1 GLU A 5 -13.048 -3.039 -3.446 1.00 0.00 O ATOM 72 OE2 GLU A 5 -11.195 -3.017 -4.813 1.00 0.00 O ATOM 0 H GLU A 5 -11.069 -1.202 -0.075 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.820 -2.914 -0.061 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.499 -3.414 -2.412 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.816 -3.535 -1.262 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.678 -1.320 -2.043 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.380 -1.244 -3.218 1.00 0.00 H new ATOM 80 N ARG A 6 -8.213 -0.168 -1.801 1.00 0.00 N ATOM 81 CA ARG A 6 -7.102 0.648 -2.370 1.00 0.00 C ATOM 82 C ARG A 6 -6.059 1.150 -1.320 1.00 0.00 C ATOM 83 O ARG A 6 -4.865 1.114 -1.627 1.00 0.00 O ATOM 84 CB ARG A 6 -7.725 1.798 -3.214 1.00 0.00 C ATOM 85 CG ARG A 6 -6.745 2.527 -4.165 1.00 0.00 C ATOM 86 CD ARG A 6 -7.398 3.705 -4.917 1.00 0.00 C ATOM 87 NE ARG A 6 -6.419 4.374 -5.807 1.00 0.00 N ATOM 88 CZ ARG A 6 -6.698 5.435 -6.590 1.00 0.00 C ATOM 89 NH1 ARG A 6 -7.895 6.014 -6.660 1.00 0.00 N ATOM 90 NH2 ARG A 6 -5.725 5.930 -7.334 1.00 0.00 N ATOM 0 H ARG A 6 -9.120 0.298 -1.831 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.502 0.004 -3.012 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.544 1.389 -3.806 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.159 2.531 -2.534 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.896 2.896 -3.589 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.352 1.814 -4.890 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.242 3.343 -5.505 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.794 4.424 -4.200 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.468 4.006 -5.828 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.668 5.656 -6.099 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.039 6.815 -7.274 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.796 5.510 -7.305 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.903 6.733 -7.938 1.00 0.00 H new ATOM 103 N VAL A 7 -6.473 1.601 -0.111 1.00 0.00 N ATOM 104 CA VAL A 7 -5.539 2.050 0.973 1.00 0.00 C ATOM 105 C VAL A 7 -4.560 0.887 1.386 1.00 0.00 C ATOM 106 O VAL A 7 -3.355 1.127 1.491 1.00 0.00 O ATOM 107 CB VAL A 7 -6.364 2.677 2.155 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.522 2.989 3.413 1.00 0.00 C ATOM 109 CG2 VAL A 7 -7.085 3.992 1.758 1.00 0.00 C ATOM 0 H VAL A 7 -7.457 1.667 0.148 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.885 2.844 0.611 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.089 1.897 2.387 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.163 3.419 4.183 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.072 2.069 3.787 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.736 3.699 3.158 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.638 4.377 2.615 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.348 4.730 1.440 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.777 3.795 0.939 1.00 0.00 H new ATOM 119 N HIS A 8 -5.080 -0.349 1.589 1.00 0.00 N ATOM 120 CA HIS A 8 -4.294 -1.558 1.927 1.00 0.00 C ATOM 121 C HIS A 8 -3.169 -1.886 0.895 1.00 0.00 C ATOM 122 O HIS A 8 -2.017 -2.084 1.290 1.00 0.00 O ATOM 123 CB HIS A 8 -5.298 -2.741 2.026 1.00 0.00 C ATOM 124 CG HIS A 8 -4.816 -3.831 2.970 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.501 -4.278 4.097 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.637 -4.555 2.779 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.631 -5.266 4.492 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.491 -5.505 3.772 1.00 0.00 N ATOM 0 H HIS A 8 -6.081 -0.535 1.520 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.774 -1.382 2.869 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.263 -2.368 2.369 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.454 -3.166 1.034 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.939 -4.395 1.971 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.847 -5.855 5.371 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.748 -6.187 3.925 1.00 0.00 H new ATOM 136 N VAL A 9 -3.522 -1.925 -0.412 1.00 0.00 N ATOM 137 CA VAL A 9 -2.562 -2.219 -1.511 1.00 0.00 C ATOM 138 C VAL A 9 -1.490 -1.091 -1.733 1.00 0.00 C ATOM 139 O VAL A 9 -0.355 -1.415 -2.092 1.00 0.00 O ATOM 140 CB VAL A 9 -3.303 -2.686 -2.814 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.321 -3.832 -2.602 1.00 0.00 C ATOM 142 CG2 VAL A 9 -3.966 -1.583 -3.663 1.00 0.00 C ATOM 0 H VAL A 9 -4.474 -1.755 -0.736 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.962 -3.071 -1.190 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.455 -3.061 -3.387 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.784 -4.089 -3.555 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.807 -4.706 -2.201 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.090 -3.510 -1.900 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.444 -2.032 -4.534 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.715 -1.065 -3.065 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.208 -0.872 -3.991 1.00 0.00 H new ATOM 152 N TYR A 10 -1.837 0.204 -1.520 1.00 0.00 N ATOM 153 CA TYR A 10 -0.890 1.347 -1.650 1.00 0.00 C ATOM 154 C TYR A 10 0.199 1.354 -0.525 1.00 0.00 C ATOM 155 O TYR A 10 1.365 1.584 -0.847 1.00 0.00 O ATOM 156 CB TYR A 10 -1.695 2.686 -1.706 1.00 0.00 C ATOM 157 CG TYR A 10 -0.868 3.904 -2.165 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.656 4.144 -3.528 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.301 4.772 -1.223 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.113 5.230 -3.941 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.466 5.858 -1.637 1.00 0.00 C ATOM 162 CZ TYR A 10 0.675 6.086 -2.995 1.00 0.00 C ATOM 163 OH TYR A 10 1.439 7.151 -3.400 1.00 0.00 O ATOM 0 H TYR A 10 -2.780 0.487 -1.253 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.339 1.233 -2.583 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.541 2.560 -2.382 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.105 2.892 -0.717 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.091 3.484 -4.263 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.460 4.598 -0.169 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.274 5.409 -4.994 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.899 6.524 -0.905 1.00 0.00 H new ATOM 0 HH TYR A 10 1.753 7.646 -2.615 1.00 0.00 H new ATOM 173 N HIS A 11 -0.163 1.120 0.759 1.00 0.00 N ATOM 174 CA HIS A 11 0.803 1.057 1.895 1.00 0.00 C ATOM 175 C HIS A 11 1.842 -0.104 1.803 1.00 0.00 C ATOM 176 O HIS A 11 3.003 0.119 2.161 1.00 0.00 O ATOM 177 CB HIS A 11 0.030 1.042 3.241 1.00 0.00 C ATOM 178 CG HIS A 11 -0.362 2.435 3.742 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.177 3.025 4.884 1.00 0.00 N ATOM 180 CD2 HIS A 11 -1.331 3.275 3.163 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.541 4.197 4.881 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.459 4.438 3.896 1.00 0.00 N ATOM 0 H HIS A 11 -1.131 0.969 1.042 1.00 0.00 H new ATOM 0 HA HIS A 11 1.411 1.959 1.835 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.872 0.440 3.125 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.644 0.553 3.997 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.895 3.043 2.272 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.380 4.929 5.658 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.064 5.245 3.746 1.00 0.00 H new ATOM 190 N ILE A 12 1.451 -1.319 1.345 1.00 0.00 N ATOM 191 CA ILE A 12 2.388 -2.477 1.166 1.00 0.00 C ATOM 192 C ILE A 12 3.461 -2.105 0.074 1.00 0.00 C ATOM 193 O ILE A 12 4.657 -2.258 0.336 1.00 0.00 O ATOM 194 CB ILE A 12 1.608 -3.820 0.901 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.690 -4.222 2.099 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.558 -5.001 0.563 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.298 -5.369 1.832 1.00 0.00 C ATOM 0 H ILE A 12 0.487 -1.532 1.089 1.00 0.00 H new ATOM 0 HA ILE A 12 2.934 -2.671 2.089 1.00 0.00 H new ATOM 0 HB ILE A 12 0.980 -3.620 0.033 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.325 -4.503 2.940 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.123 -3.344 2.408 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.970 -5.902 0.389 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.130 -4.763 -0.334 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.241 -5.168 1.396 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.883 -5.562 2.731 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.967 -5.091 1.017 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.254 -6.268 1.558 1.00 0.00 H new ATOM 209 N LEU A 13 3.034 -1.610 -1.112 1.00 0.00 N ATOM 210 CA LEU A 13 3.945 -1.169 -2.205 1.00 0.00 C ATOM 211 C LEU A 13 4.861 0.039 -1.805 1.00 0.00 C ATOM 212 O LEU A 13 6.049 0.000 -2.133 1.00 0.00 O ATOM 213 CB LEU A 13 3.107 -0.819 -3.477 1.00 0.00 C ATOM 214 CG LEU A 13 2.382 -1.999 -4.187 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.359 -1.475 -5.214 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.359 -2.980 -4.868 1.00 0.00 C ATOM 0 H LEU A 13 2.046 -1.503 -1.342 1.00 0.00 H new ATOM 0 HA LEU A 13 4.617 -2.002 -2.414 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.357 -0.079 -3.197 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.770 -0.343 -4.200 1.00 0.00 H new ATOM 0 HG LEU A 13 1.860 -2.553 -3.407 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.865 -2.318 -5.698 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.615 -0.861 -4.706 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.872 -0.875 -5.966 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.796 -3.781 -5.346 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.943 -2.449 -5.619 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.029 -3.404 -4.120 1.00 0.00 H new ATOM 228 N LYS A 14 4.338 1.068 -1.086 1.00 0.00 N ATOM 229 CA LYS A 14 5.127 2.243 -0.616 1.00 0.00 C ATOM 230 C LYS A 14 6.345 1.890 0.296 1.00 0.00 C ATOM 231 O LYS A 14 7.454 2.363 0.035 1.00 0.00 O ATOM 232 CB LYS A 14 4.140 3.245 0.051 1.00 0.00 C ATOM 233 CG LYS A 14 4.704 4.661 0.310 1.00 0.00 C ATOM 234 CD LYS A 14 3.665 5.600 0.962 1.00 0.00 C ATOM 235 CE LYS A 14 4.134 7.056 1.154 1.00 0.00 C ATOM 236 NZ LYS A 14 4.222 7.809 -0.113 1.00 0.00 N ATOM 0 H LYS A 14 3.356 1.108 -0.815 1.00 0.00 H new ATOM 0 HA LYS A 14 5.603 2.703 -1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.257 3.335 -0.582 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.810 2.825 1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.579 4.588 0.956 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.039 5.093 -0.633 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.764 5.602 0.349 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.388 5.192 1.934 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.445 7.567 1.826 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.111 7.056 1.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.542 8.779 0.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.900 7.342 -0.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.286 7.837 -0.566 1.00 0.00 H new ATOM 249 N HIS A 15 6.124 1.058 1.334 1.00 0.00 N ATOM 250 CA HIS A 15 7.187 0.584 2.269 1.00 0.00 C ATOM 251 C HIS A 15 8.326 -0.250 1.591 1.00 0.00 C ATOM 252 O HIS A 15 9.496 -0.061 1.934 1.00 0.00 O ATOM 253 CB HIS A 15 6.500 -0.167 3.444 1.00 0.00 C ATOM 254 CG HIS A 15 7.446 -0.629 4.554 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.744 0.112 5.694 1.00 0.00 N ATOM 256 CD2 HIS A 15 8.121 -1.863 4.569 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.595 -0.777 6.307 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.882 -1.978 5.715 1.00 0.00 N ATOM 0 H HIS A 15 5.200 0.689 1.556 1.00 0.00 H new ATOM 0 HA HIS A 15 7.720 1.456 2.648 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.743 0.485 3.880 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.979 -1.037 3.045 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.054 -2.613 3.795 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.039 -0.527 7.259 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.484 -2.738 6.030 1.00 0.00 H new