USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 113 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 166:sc= -0.044 (180deg=-0.338) USER MOD Single : A 14 THR OG1 : rot -66:sc= 1.12 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.908 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -40:sc= 0.0453 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.548 -5.324 -0.275 1.00 0.55 N ATOM 88 CA VAL A 8 1.501 -6.417 0.691 1.00 0.45 C ATOM 89 C VAL A 8 2.232 -5.996 1.971 1.00 0.31 C ATOM 90 O VAL A 8 2.737 -4.881 2.050 1.00 0.30 O ATOM 91 CB VAL A 8 2.162 -7.694 0.097 1.00 0.65 C ATOM 92 CG1 VAL A 8 1.758 -8.949 0.866 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.822 -7.841 -1.380 1.00 0.76 C ATOM 0 HA VAL A 8 0.460 -6.643 0.924 1.00 0.45 H new ATOM 0 HB VAL A 8 3.241 -7.578 0.197 1.00 0.65 H new ATOM 0 HG11 VAL A 8 2.240 -9.819 0.421 1.00 0.82 H new ATOM 0 HG12 VAL A 8 2.069 -8.854 1.906 1.00 0.82 H new ATOM 0 HG13 VAL A 8 0.676 -9.071 0.821 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.295 -8.740 -1.774 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.741 -7.917 -1.499 1.00 0.76 H new ATOM 0 HG23 VAL A 8 2.186 -6.971 -1.926 1.00 0.76 H new ATOM 103 N ALA A 9 2.293 -6.885 2.963 1.00 0.32 N ATOM 104 CA ALA A 9 2.995 -6.602 4.219 1.00 0.34 C ATOM 105 C ALA A 9 4.478 -6.330 3.964 1.00 0.30 C ATOM 106 O ALA A 9 5.120 -5.583 4.705 1.00 0.36 O ATOM 107 CB ALA A 9 2.824 -7.761 5.194 1.00 0.48 C ATOM 0 H ALA A 9 1.864 -7.810 2.922 1.00 0.32 H new ATOM 0 HA ALA A 9 2.558 -5.707 4.662 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.350 -7.537 6.122 1.00 0.48 H new ATOM 0 HB2 ALA A 9 1.764 -7.906 5.404 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.235 -8.670 4.754 1.00 0.48 H new ATOM 113 N GLY A 10 5.007 -6.928 2.899 1.00 0.27 N ATOM 114 CA GLY A 10 6.388 -6.692 2.510 1.00 0.28 C ATOM 115 C GLY A 10 6.527 -5.470 1.630 1.00 0.19 C ATOM 116 O GLY A 10 7.520 -5.301 0.927 1.00 0.24 O ATOM 0 H GLY A 10 4.500 -7.576 2.295 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.000 -6.567 3.403 1.00 0.28 H new ATOM 0 HA3 GLY A 10 6.770 -7.565 1.981 1.00 0.28 H new ATOM 120 N TYR A 11 5.507 -4.635 1.654 1.00 0.12 N ATOM 121 CA TYR A 11 5.552 -3.347 0.995 1.00 0.14 C ATOM 122 C TYR A 11 5.423 -2.239 2.021 1.00 0.20 C ATOM 123 O TYR A 11 4.318 -1.861 2.414 1.00 0.33 O ATOM 124 CB TYR A 11 4.447 -3.218 -0.048 1.00 0.21 C ATOM 125 CG TYR A 11 4.785 -3.833 -1.388 1.00 0.24 C ATOM 126 CD1 TYR A 11 4.562 -5.186 -1.619 1.00 0.39 C ATOM 127 CD2 TYR A 11 5.340 -3.076 -2.411 1.00 0.27 C ATOM 128 CE1 TYR A 11 4.877 -5.764 -2.828 1.00 0.48 C ATOM 129 CE2 TYR A 11 5.657 -3.649 -3.624 1.00 0.34 C ATOM 130 CZ TYR A 11 5.393 -4.928 -3.864 1.00 0.43 C ATOM 131 OH TYR A 11 5.740 -5.567 -5.030 1.00 0.53 O ATOM 0 H TYR A 11 4.626 -4.831 2.130 1.00 0.12 H new ATOM 0 HA TYR A 11 6.511 -3.262 0.484 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.542 -3.688 0.337 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.220 -2.162 -0.192 1.00 0.21 H new ATOM 0 HD1 TYR A 11 4.134 -5.794 -0.836 1.00 0.39 H new ATOM 0 HD2 TYR A 11 5.526 -2.024 -2.254 1.00 0.27 H new ATOM 0 HE1 TYR A 11 4.737 -6.823 -2.989 1.00 0.48 H new ATOM 0 HE2 TYR A 11 6.127 -3.049 -4.390 1.00 0.34 H new ATOM 0 HH TYR A 11 6.080 -4.911 -5.674 1.00 0.53 H new ATOM 141 N MET A 12 6.562 -1.729 2.455 1.00 0.22 N ATOM 142 CA MET A 12 6.597 -0.679 3.458 1.00 0.32 C ATOM 143 C MET A 12 6.294 0.655 2.798 1.00 0.29 C ATOM 144 O MET A 12 7.192 1.320 2.287 1.00 0.31 O ATOM 145 CB MET A 12 7.973 -0.641 4.135 1.00 0.44 C ATOM 146 CG MET A 12 8.393 -1.971 4.749 1.00 0.53 C ATOM 147 SD MET A 12 10.084 -1.960 5.378 1.00 1.55 S ATOM 148 CE MET A 12 9.965 -0.711 6.654 1.00 2.14 C ATOM 0 H MET A 12 7.480 -2.027 2.126 1.00 0.22 H new ATOM 0 HA MET A 12 5.845 -0.880 4.221 1.00 0.32 H new ATOM 0 HB2 MET A 12 8.720 -0.338 3.402 1.00 0.44 H new ATOM 0 HB3 MET A 12 7.963 0.121 4.914 1.00 0.44 H new ATOM 0 HG2 MET A 12 7.711 -2.220 5.562 1.00 0.53 H new ATOM 0 HG3 MET A 12 8.296 -2.757 4.000 1.00 0.53 H new ATOM 0 HE1 MET A 12 10.845 -0.761 7.295 1.00 2.14 H new ATOM 0 HE2 MET A 12 9.907 0.275 6.193 1.00 2.14 H new ATOM 0 HE3 MET A 12 9.070 -0.885 7.252 1.00 2.14 H new ATOM 158 N ARG A 13 5.018 1.014 2.758 1.00 0.32 N ATOM 159 CA ARG A 13 4.595 2.228 2.077 1.00 0.29 C ATOM 160 C ARG A 13 5.177 3.461 2.751 1.00 0.23 C ATOM 161 O ARG A 13 5.339 3.504 3.972 1.00 0.38 O ATOM 162 CB ARG A 13 3.069 2.354 2.029 1.00 0.38 C ATOM 163 CG ARG A 13 2.432 2.605 3.382 1.00 1.17 C ATOM 164 CD ARG A 13 0.999 3.077 3.231 1.00 0.93 C ATOM 165 NE ARG A 13 0.406 3.439 4.519 1.00 1.09 N ATOM 166 CZ ARG A 13 -0.905 3.555 4.739 1.00 1.44 C ATOM 167 NH1 ARG A 13 -1.767 3.455 3.731 1.00 1.58 N ATOM 168 NH2 ARG A 13 -1.349 3.809 5.963 1.00 1.90 N ATOM 0 H ARG A 13 4.261 0.483 3.188 1.00 0.32 H new ATOM 0 HA ARG A 13 4.970 2.160 1.056 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.802 3.169 1.356 1.00 0.38 H new ATOM 0 HB3 ARG A 13 2.652 1.441 1.605 1.00 0.38 H new ATOM 0 HG2 ARG A 13 2.456 1.690 3.974 1.00 1.17 H new ATOM 0 HG3 ARG A 13 3.009 3.353 3.926 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.969 3.937 2.562 1.00 0.93 H new ATOM 0 HD3 ARG A 13 0.405 2.291 2.766 1.00 0.93 H new ATOM 0 HE ARG A 13 1.037 3.614 5.301 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.427 3.289 2.784 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -2.768 3.545 3.905 1.00 1.58 H new ATOM 0 HH21 ARG A 13 -0.689 3.915 6.733 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -2.351 3.898 6.134 1.00 1.90 H new ATOM 182 N THR A 14 5.504 4.448 1.945 1.00 0.19 N ATOM 183 CA THR A 14 5.949 5.726 2.441 1.00 0.21 C ATOM 184 C THR A 14 4.803 6.729 2.329 1.00 0.19 C ATOM 185 O THR A 14 3.867 6.508 1.560 1.00 0.17 O ATOM 186 CB THR A 14 7.167 6.219 1.634 1.00 0.34 C ATOM 187 OG1 THR A 14 6.823 6.301 0.242 1.00 0.40 O ATOM 188 CG2 THR A 14 8.349 5.274 1.815 1.00 0.42 C ATOM 0 H THR A 14 5.468 4.384 0.928 1.00 0.19 H new ATOM 0 HA THR A 14 6.248 5.626 3.485 1.00 0.21 H new ATOM 0 HB THR A 14 7.451 7.206 2.000 1.00 0.34 H new ATOM 0 HG1 THR A 14 6.656 5.401 -0.107 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.198 5.639 1.238 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.620 5.228 2.870 1.00 0.42 H new ATOM 0 HG23 THR A 14 8.075 4.278 1.467 1.00 0.42 H new ATOM 196 N PRO A 15 4.843 7.827 3.098 1.00 0.31 N ATOM 197 CA PRO A 15 3.843 8.904 3.014 1.00 0.40 C ATOM 198 C PRO A 15 3.778 9.545 1.622 1.00 0.39 C ATOM 199 O PRO A 15 2.891 10.350 1.334 1.00 0.52 O ATOM 200 CB PRO A 15 4.312 9.932 4.051 1.00 0.57 C ATOM 201 CG PRO A 15 5.727 9.569 4.352 1.00 0.67 C ATOM 202 CD PRO A 15 5.834 8.083 4.149 1.00 0.41 C ATOM 0 HA PRO A 15 2.838 8.524 3.200 1.00 0.40 H new ATOM 0 HB2 PRO A 15 4.241 10.947 3.659 1.00 0.57 H new ATOM 0 HB3 PRO A 15 3.696 9.893 4.950 1.00 0.57 H new ATOM 0 HG2 PRO A 15 6.413 10.102 3.694 1.00 0.67 H new ATOM 0 HG3 PRO A 15 5.989 9.842 5.374 1.00 0.67 H new ATOM 0 HD2 PRO A 15 6.837 7.788 3.840 1.00 0.41 H new ATOM 0 HD3 PRO A 15 5.607 7.533 5.062 1.00 0.41 H new ATOM 210 N ASP A 16 4.729 9.184 0.773 1.00 0.33 N ATOM 211 CA ASP A 16 4.735 9.613 -0.621 1.00 0.41 C ATOM 212 C ASP A 16 3.765 8.767 -1.438 1.00 0.35 C ATOM 213 O ASP A 16 3.205 9.218 -2.437 1.00 0.57 O ATOM 214 CB ASP A 16 6.153 9.485 -1.189 1.00 0.50 C ATOM 215 CG ASP A 16 6.210 9.630 -2.698 1.00 1.22 C ATOM 216 OD1 ASP A 16 6.186 10.774 -3.197 1.00 1.45 O ATOM 217 OD2 ASP A 16 6.304 8.595 -3.391 1.00 1.95 O ATOM 0 H ASP A 16 5.516 8.588 1.028 1.00 0.33 H new ATOM 0 HA ASP A 16 4.417 10.654 -0.676 1.00 0.41 H new ATOM 0 HB2 ASP A 16 6.789 10.244 -0.734 1.00 0.50 H new ATOM 0 HB3 ASP A 16 6.563 8.515 -0.908 1.00 0.50 H new ATOM 222 N GLY A 17 3.559 7.537 -0.991 1.00 0.21 N ATOM 223 CA GLY A 17 2.676 6.625 -1.690 1.00 0.27 C ATOM 224 C GLY A 17 3.445 5.519 -2.376 1.00 0.27 C ATOM 225 O GLY A 17 2.864 4.585 -2.925 1.00 0.51 O ATOM 0 H GLY A 17 3.991 7.152 -0.151 1.00 0.21 H new ATOM 0 HA2 GLY A 17 1.967 6.192 -0.984 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.094 7.176 -2.429 1.00 0.27 H new ATOM 229 N ARG A 18 4.764 5.642 -2.353 1.00 0.24 N ATOM 230 CA ARG A 18 5.633 4.596 -2.864 1.00 0.33 C ATOM 231 C ARG A 18 5.805 3.516 -1.802 1.00 0.33 C ATOM 232 O ARG A 18 6.142 3.818 -0.659 1.00 0.51 O ATOM 233 CB ARG A 18 6.997 5.174 -3.249 1.00 0.47 C ATOM 234 CG ARG A 18 7.986 4.135 -3.761 1.00 0.68 C ATOM 235 CD ARG A 18 7.549 3.569 -5.100 1.00 0.91 C ATOM 236 NE ARG A 18 7.512 4.600 -6.137 1.00 1.56 N ATOM 237 CZ ARG A 18 6.923 4.442 -7.318 1.00 2.33 C ATOM 238 NH1 ARG A 18 6.313 3.302 -7.611 1.00 2.70 N ATOM 239 NH2 ARG A 18 6.939 5.420 -8.211 1.00 3.05 N ATOM 0 H ARG A 18 5.255 6.457 -1.985 1.00 0.24 H new ATOM 0 HA ARG A 18 5.179 4.161 -3.755 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.855 5.935 -4.017 1.00 0.47 H new ATOM 0 HB3 ARG A 18 7.427 5.674 -2.381 1.00 0.47 H new ATOM 0 HG2 ARG A 18 8.973 4.587 -3.860 1.00 0.68 H new ATOM 0 HG3 ARG A 18 8.077 3.327 -3.035 1.00 0.68 H new ATOM 0 HD2 ARG A 18 8.233 2.775 -5.400 1.00 0.91 H new ATOM 0 HD3 ARG A 18 6.562 3.118 -5.000 1.00 0.91 H new ATOM 0 HE ARG A 18 7.965 5.493 -5.942 1.00 1.56 H new ATOM 0 HH11 ARG A 18 6.295 2.543 -6.929 1.00 2.70 H new ATOM 0 HH12 ARG A 18 5.862 3.183 -8.518 1.00 2.70 H new ATOM 0 HH21 ARG A 18 7.405 6.301 -7.994 1.00 3.05 H new ATOM 0 HH22 ARG A 18 6.485 5.292 -9.115 1.00 3.05 H new ATOM 253 N CYS A 19 5.567 2.267 -2.167 1.00 0.25 N ATOM 254 CA CYS A 19 5.720 1.172 -1.232 1.00 0.29 C ATOM 255 C CYS A 19 7.095 0.540 -1.385 1.00 0.25 C ATOM 256 O CYS A 19 7.551 0.286 -2.498 1.00 0.26 O ATOM 257 CB CYS A 19 4.621 0.128 -1.440 1.00 0.39 C ATOM 258 SG CYS A 19 2.956 0.678 -0.933 1.00 0.60 S ATOM 0 H CYS A 19 5.268 1.990 -3.102 1.00 0.25 H new ATOM 0 HA CYS A 19 5.628 1.564 -0.219 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.594 -0.149 -2.494 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.880 -0.771 -0.881 1.00 0.39 H new ATOM 0 HG CYS A 19 2.099 -0.275 -1.151 1.00 0.60 H new ATOM 263 N LYS A 20 7.746 0.298 -0.258 1.00 0.24 N ATOM 264 CA LYS A 20 9.063 -0.317 -0.233 1.00 0.24 C ATOM 265 C LYS A 20 8.921 -1.817 -0.433 1.00 0.19 C ATOM 266 O LYS A 20 8.445 -2.525 0.450 1.00 0.16 O ATOM 267 CB LYS A 20 9.752 -0.013 1.101 1.00 0.29 C ATOM 268 CG LYS A 20 11.041 -0.778 1.335 1.00 0.35 C ATOM 269 CD LYS A 20 12.114 -0.391 0.331 1.00 0.47 C ATOM 270 CE LYS A 20 13.386 -1.171 0.577 1.00 0.60 C ATOM 271 NZ LYS A 20 14.470 -0.788 -0.364 1.00 1.38 N ATOM 0 H LYS A 20 7.376 0.523 0.665 1.00 0.24 H new ATOM 0 HA LYS A 20 9.675 0.090 -1.038 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.965 1.055 1.150 1.00 0.29 H new ATOM 0 HB3 LYS A 20 9.059 -0.238 1.912 1.00 0.29 H new ATOM 0 HG2 LYS A 20 11.401 -0.584 2.345 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.847 -1.848 1.266 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.756 -0.580 -0.681 1.00 0.47 H new ATOM 0 HD3 LYS A 20 12.318 0.677 0.403 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.720 -1.004 1.601 1.00 0.60 H new ATOM 0 HE3 LYS A 20 13.181 -2.237 0.478 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 15.322 -1.348 -0.158 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 14.163 -0.971 -1.341 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 14.685 0.223 -0.253 1.00 1.38 H new ATOM 285 N PRO A 21 9.317 -2.309 -1.606 1.00 0.22 N ATOM 286 CA PRO A 21 9.083 -3.686 -1.997 1.00 0.26 C ATOM 287 C PRO A 21 10.171 -4.653 -1.525 1.00 0.33 C ATOM 288 O PRO A 21 11.224 -4.781 -2.152 1.00 0.59 O ATOM 289 CB PRO A 21 9.057 -3.586 -3.518 1.00 0.37 C ATOM 290 CG PRO A 21 10.011 -2.488 -3.845 1.00 0.41 C ATOM 291 CD PRO A 21 10.026 -1.556 -2.656 1.00 0.30 C ATOM 0 HA PRO A 21 8.175 -4.093 -1.551 1.00 0.26 H new ATOM 0 HB2 PRO A 21 9.361 -4.525 -3.981 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.055 -3.361 -3.882 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.007 -2.886 -4.037 1.00 0.41 H new ATOM 0 HG3 PRO A 21 9.699 -1.960 -4.746 1.00 0.41 H new ATOM 0 HD2 PRO A 21 11.044 -1.311 -2.353 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.525 -0.614 -2.880 1.00 0.30 H new ATOM 299 N THR A 22 9.919 -5.313 -0.402 1.00 0.36 N ATOM 300 CA THR A 22 10.784 -6.388 0.060 1.00 0.50 C ATOM 301 C THR A 22 10.080 -7.727 -0.175 1.00 0.86 C ATOM 302 O THR A 22 10.661 -8.800 0.004 1.00 1.19 O ATOM 303 CB THR A 22 11.172 -6.217 1.552 1.00 0.91 C ATOM 304 OG1 THR A 22 12.305 -7.035 1.862 1.00 1.80 O ATOM 305 CG2 THR A 22 10.020 -6.578 2.482 1.00 0.56 C ATOM 0 H THR A 22 9.122 -5.122 0.205 1.00 0.36 H new ATOM 0 HA THR A 22 11.714 -6.358 -0.508 1.00 0.50 H new ATOM 0 HB THR A 22 11.417 -5.166 1.706 1.00 0.91 H new ATOM 0 HG1 THR A 22 12.215 -7.902 1.415 1.00 1.80 H new ATOM 0 HG21 THR A 22 10.333 -6.445 3.518 1.00 0.56 H new ATOM 0 HG22 THR A 22 9.168 -5.931 2.274 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.734 -7.617 2.320 1.00 0.56 H new