USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 4 3.884 -2.709 -1.074 1.00 0.00 N ATOM 60 CA PHE A 4 2.767 -3.588 -1.301 1.00 0.00 C ATOM 61 C PHE A 4 1.518 -2.774 -1.502 1.00 0.00 C ATOM 62 O PHE A 4 1.343 -1.721 -0.871 1.00 0.00 O ATOM 63 CB PHE A 4 2.586 -4.638 -0.186 1.00 0.00 C ATOM 64 CG PHE A 4 2.588 -4.111 1.235 1.00 0.00 C ATOM 65 CD1 PHE A 4 3.782 -3.915 1.907 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.404 -3.838 1.898 1.00 0.00 C ATOM 67 CE1 PHE A 4 3.799 -3.454 3.205 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.414 -3.375 3.200 1.00 0.00 C ATOM 69 CZ PHE A 4 2.613 -3.184 3.855 1.00 0.00 C ATOM 0 HA PHE A 4 2.975 -4.159 -2.206 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.645 -5.160 -0.357 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.382 -5.377 -0.279 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.715 -4.127 1.406 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.462 -3.989 1.392 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.740 -3.304 3.713 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.483 -3.163 3.705 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.623 -2.824 4.873 1.00 0.00 H new ATOM 79 N ARG A 5 0.677 -3.232 -2.380 1.00 0.00 N ATOM 80 CA ARG A 5 -0.524 -2.530 -2.723 1.00 0.00 C ATOM 81 C ARG A 5 -1.688 -3.010 -1.885 1.00 0.00 C ATOM 82 O ARG A 5 -2.004 -4.199 -1.863 1.00 0.00 O ATOM 83 CB ARG A 5 -0.826 -2.692 -4.218 1.00 0.00 C ATOM 84 CG ARG A 5 -2.144 -2.084 -4.677 1.00 0.00 C ATOM 85 CD ARG A 5 -2.358 -2.333 -6.158 1.00 0.00 C ATOM 86 NE ARG A 5 -3.646 -1.814 -6.636 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.793 -0.908 -7.622 1.00 0.00 C ATOM 88 NH1 ARG A 5 -2.737 -0.288 -8.140 1.00 0.00 N ATOM 89 NH2 ARG A 5 -4.999 -0.600 -8.063 1.00 0.00 N ATOM 0 H ARG A 5 0.806 -4.110 -2.883 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.375 -1.471 -2.513 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.016 -2.238 -4.788 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.830 -3.755 -4.460 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.968 -2.515 -4.107 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.145 -1.012 -4.479 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.550 -1.866 -6.722 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.306 -3.404 -6.354 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.492 -2.166 -6.188 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.801 -0.496 -7.791 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.862 0.396 -8.886 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.820 -1.048 -7.657 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.109 0.086 -8.810 1.00 0.00 H new ATOM 103 N VAL A 6 -2.310 -2.096 -1.203 1.00 0.00 N ATOM 104 CA VAL A 6 -3.470 -2.387 -0.415 1.00 0.00 C ATOM 105 C VAL A 6 -4.617 -1.600 -1.005 1.00 0.00 C ATOM 106 O VAL A 6 -4.457 -0.414 -1.312 1.00 0.00 O ATOM 107 CB VAL A 6 -3.288 -1.968 1.082 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.512 -2.347 1.927 1.00 0.00 C ATOM 109 CG2 VAL A 6 -2.025 -2.575 1.674 1.00 0.00 C ATOM 0 H VAL A 6 -2.024 -1.117 -1.178 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.651 -3.462 -0.432 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.189 -0.883 1.102 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.350 -2.041 2.960 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.395 -1.844 1.534 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.661 -3.426 1.888 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.926 -2.266 2.715 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.085 -3.662 1.623 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.158 -2.232 1.110 1.00 0.00 H new ATOM 119 N CYS A 7 -5.725 -2.233 -1.216 1.00 0.00 N ATOM 120 CA CYS A 7 -6.879 -1.534 -1.682 1.00 0.00 C ATOM 121 C CYS A 7 -7.869 -1.486 -0.564 1.00 0.00 C ATOM 122 O CYS A 7 -8.446 -2.498 -0.179 1.00 0.00 O ATOM 123 CB CYS A 7 -7.462 -2.171 -2.942 1.00 0.00 C ATOM 124 SG CYS A 7 -6.360 -2.070 -4.407 1.00 0.00 S ATOM 0 H CYS A 7 -5.856 -3.234 -1.073 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.605 -0.519 -1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.684 -3.219 -2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.409 -1.685 -3.178 1.00 0.00 H new ATOM 129 N TYR A 8 -8.036 -0.326 -0.024 1.00 0.00 N ATOM 130 CA TYR A 8 -8.852 -0.142 1.118 1.00 0.00 C ATOM 131 C TYR A 8 -9.989 0.784 0.758 1.00 0.00 C ATOM 132 O TYR A 8 -9.769 1.959 0.460 1.00 0.00 O ATOM 133 CB TYR A 8 -7.998 0.451 2.243 1.00 0.00 C ATOM 134 CG TYR A 8 -8.621 0.377 3.613 1.00 0.00 C ATOM 135 CD1 TYR A 8 -9.345 1.434 4.133 1.00 0.00 C ATOM 136 CD2 TYR A 8 -8.480 -0.762 4.386 1.00 0.00 C ATOM 137 CE1 TYR A 8 -9.913 1.359 5.384 1.00 0.00 C ATOM 138 CE2 TYR A 8 -9.040 -0.847 5.636 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.759 0.217 6.133 1.00 0.00 C ATOM 140 OH TYR A 8 -10.336 0.135 7.372 1.00 0.00 O ATOM 0 H TYR A 8 -7.602 0.529 -0.371 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.267 -1.091 1.457 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.040 -0.069 2.266 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.789 1.495 2.010 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.467 2.333 3.548 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.919 -1.600 3.998 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.477 2.193 5.775 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.918 -1.743 6.226 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.133 -0.737 7.770 1.00 0.00 H new ATOM 150 N ARG A 9 -11.190 0.226 0.715 1.00 0.00 N ATOM 151 CA ARG A 9 -12.436 0.951 0.400 1.00 0.00 C ATOM 152 C ARG A 9 -12.421 1.473 -1.036 1.00 0.00 C ATOM 153 O ARG A 9 -13.148 2.401 -1.389 1.00 0.00 O ATOM 154 CB ARG A 9 -12.670 2.107 1.387 1.00 0.00 C ATOM 155 CG ARG A 9 -12.783 1.680 2.841 1.00 0.00 C ATOM 156 CD ARG A 9 -13.004 2.881 3.736 1.00 0.00 C ATOM 157 NE ARG A 9 -14.235 3.594 3.389 1.00 0.00 N ATOM 158 CZ ARG A 9 -14.444 4.910 3.553 1.00 0.00 C ATOM 159 NH1 ARG A 9 -13.468 5.706 3.981 1.00 0.00 N ATOM 160 NH2 ARG A 9 -15.616 5.434 3.242 1.00 0.00 N ATOM 0 H ARG A 9 -11.341 -0.766 0.901 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.260 0.244 0.499 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.851 2.820 1.293 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.583 2.631 1.103 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.609 0.978 2.956 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.876 1.157 3.143 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.052 2.557 4.776 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.155 3.559 3.652 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.997 3.046 2.990 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.548 5.318 4.189 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.640 6.704 4.101 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -16.360 4.839 2.878 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.777 6.434 3.366 1.00 0.00 H new ATOM 174 N GLY A 10 -11.623 0.843 -1.866 1.00 0.00 N ATOM 175 CA GLY A 10 -11.490 1.266 -3.232 1.00 0.00 C ATOM 176 C GLY A 10 -10.243 2.082 -3.440 1.00 0.00 C ATOM 177 O GLY A 10 -9.808 2.284 -4.569 1.00 0.00 O ATOM 0 H GLY A 10 -11.056 0.033 -1.614 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.467 0.392 -3.883 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.362 1.854 -3.518 1.00 0.00 H new ATOM 181 N ILE A 11 -9.654 2.534 -2.351 1.00 0.00 N ATOM 182 CA ILE A 11 -8.455 3.329 -2.412 1.00 0.00 C ATOM 183 C ILE A 11 -7.262 2.410 -2.419 1.00 0.00 C ATOM 184 O ILE A 11 -6.975 1.740 -1.426 1.00 0.00 O ATOM 185 CB ILE A 11 -8.345 4.304 -1.205 1.00 0.00 C ATOM 186 CG1 ILE A 11 -9.578 5.217 -1.129 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.058 5.138 -1.283 1.00 0.00 C ATOM 188 CD1 ILE A 11 -9.788 6.078 -2.357 1.00 0.00 C ATOM 0 H ILE A 11 -9.995 2.359 -1.406 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.489 3.928 -3.322 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.304 3.706 -0.295 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.464 4.601 -0.975 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.484 5.864 -0.257 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.008 5.811 -0.427 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.193 4.474 -1.274 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.058 5.722 -2.203 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.678 6.692 -2.223 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.921 6.723 -2.502 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.916 5.440 -3.231 1.00 0.00 H new ATOM 200 N CYS A 12 -6.595 2.353 -3.516 1.00 0.00 N ATOM 201 CA CYS A 12 -5.438 1.520 -3.632 1.00 0.00 C ATOM 202 C CYS A 12 -4.194 2.352 -3.452 1.00 0.00 C ATOM 203 O CYS A 12 -3.991 3.364 -4.131 1.00 0.00 O ATOM 204 CB CYS A 12 -5.421 0.797 -4.970 1.00 0.00 C ATOM 205 SG CYS A 12 -6.865 -0.294 -5.270 1.00 0.00 S ATOM 0 H CYS A 12 -6.829 2.878 -4.359 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.470 0.761 -2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.371 1.538 -5.768 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.512 0.199 -5.033 1.00 0.00 H new ATOM 210 N TYR A 13 -3.393 1.951 -2.523 1.00 0.00 N ATOM 211 CA TYR A 13 -2.188 2.644 -2.197 1.00 0.00 C ATOM 212 C TYR A 13 -1.087 1.643 -1.986 1.00 0.00 C ATOM 213 O TYR A 13 -1.347 0.439 -1.877 1.00 0.00 O ATOM 214 CB TYR A 13 -2.395 3.524 -0.951 1.00 0.00 C ATOM 215 CG TYR A 13 -2.839 2.775 0.291 1.00 0.00 C ATOM 216 CD1 TYR A 13 -1.926 2.387 1.252 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.175 2.459 0.497 1.00 0.00 C ATOM 218 CE1 TYR A 13 -2.325 1.711 2.374 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.580 1.782 1.620 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.650 1.409 2.559 1.00 0.00 C ATOM 221 OH TYR A 13 -4.046 0.734 3.686 1.00 0.00 O ATOM 0 H TYR A 13 -3.558 1.118 -1.958 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.908 3.304 -3.018 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.462 4.043 -0.731 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.138 4.288 -1.182 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.880 2.621 1.116 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.909 2.751 -0.240 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.596 1.415 3.114 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.624 1.544 1.764 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.017 0.600 3.663 1.00 0.00 H new ATOM 231 N ARG A 14 0.118 2.111 -1.949 1.00 0.00 N ATOM 232 CA ARG A 14 1.259 1.265 -1.780 1.00 0.00 C ATOM 233 C ARG A 14 2.014 1.654 -0.531 1.00 0.00 C ATOM 234 O ARG A 14 2.464 2.796 -0.407 1.00 0.00 O ATOM 235 CB ARG A 14 2.185 1.391 -2.985 1.00 0.00 C ATOM 236 CG ARG A 14 1.575 0.968 -4.301 1.00 0.00 C ATOM 237 CD ARG A 14 2.514 1.277 -5.448 1.00 0.00 C ATOM 238 NE ARG A 14 2.721 2.726 -5.616 1.00 0.00 N ATOM 239 CZ ARG A 14 3.408 3.294 -6.617 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.019 2.541 -7.523 1.00 0.00 N ATOM 241 NH2 ARG A 14 3.468 4.614 -6.706 1.00 0.00 N ATOM 0 H ARG A 14 0.343 3.102 -2.036 1.00 0.00 H new ATOM 0 HA ARG A 14 0.917 0.234 -1.690 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.510 2.428 -3.068 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.077 0.791 -2.804 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.357 -0.100 -4.280 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.627 1.484 -4.451 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.474 0.792 -5.272 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.110 0.859 -6.370 1.00 0.00 H new ATOM 0 HE ARG A 14 2.310 3.344 -4.917 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.967 1.524 -7.460 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.540 2.979 -8.282 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.993 5.194 -6.015 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.990 5.051 -7.466 1.00 0.00 H new ATOM 255 N LYS A 15 2.138 0.739 0.393 1.00 0.00 N ATOM 256 CA LYS A 15 2.932 0.990 1.573 1.00 0.00 C ATOM 257 C LYS A 15 4.362 0.627 1.281 1.00 0.00 C ATOM 258 O LYS A 15 4.675 -0.543 1.012 1.00 0.00 O ATOM 259 CB LYS A 15 2.426 0.242 2.803 1.00 0.00 C ATOM 260 CG LYS A 15 1.093 0.734 3.342 1.00 0.00 C ATOM 261 CD LYS A 15 0.782 0.065 4.670 1.00 0.00 C ATOM 262 CE LYS A 15 -0.498 0.591 5.298 1.00 0.00 C ATOM 263 NZ LYS A 15 -0.713 0.017 6.636 1.00 0.00 N ATOM 0 H LYS A 15 1.703 -0.183 0.355 1.00 0.00 H new ATOM 0 HA LYS A 15 2.851 2.050 1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.334 -0.816 2.556 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.173 0.321 3.593 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.122 1.816 3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.301 0.519 2.624 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.694 -1.011 4.520 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.613 0.224 5.357 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.450 1.678 5.370 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.346 0.351 4.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.594 0.395 7.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.782 -1.018 6.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.085 0.268 7.254 1.00 0.00 H new