USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 81 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 Set 1.1: A 4 THR OG1 : rot 112:sc= 2.2 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 1.09 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 45 N THR A 4 -1.232 0.562 -0.053 1.00 0.00 N ATOM 46 CA THR A 4 -2.255 1.181 -0.876 1.00 0.00 C ATOM 47 C THR A 4 -3.389 1.723 -0.014 1.00 0.00 C ATOM 48 O THR A 4 -3.757 1.118 0.994 1.00 0.00 O ATOM 49 CB THR A 4 -2.827 0.194 -1.915 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.419 -0.933 -1.260 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.739 -0.284 -2.866 1.00 0.00 C ATOM 0 HA THR A 4 -1.780 2.005 -1.408 1.00 0.00 H new ATOM 0 HB THR A 4 -3.590 0.718 -2.490 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.391 -0.912 -1.387 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.167 -0.979 -3.589 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.314 0.571 -3.392 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.956 -0.787 -2.299 1.00 0.00 H new ATOM 59 N LYS A 5 -3.944 2.858 -0.417 1.00 0.00 N ATOM 60 CA LYS A 5 -5.046 3.482 0.308 1.00 0.00 C ATOM 61 C LYS A 5 -6.369 2.811 -0.059 1.00 0.00 C ATOM 62 O LYS A 5 -7.360 3.471 -0.370 1.00 0.00 O ATOM 63 CB LYS A 5 -5.100 4.987 0.011 1.00 0.00 C ATOM 64 CG LYS A 5 -5.173 5.325 -1.470 1.00 0.00 C ATOM 65 CD LYS A 5 -5.312 6.821 -1.694 1.00 0.00 C ATOM 66 CE LYS A 5 -5.445 7.155 -3.170 1.00 0.00 C ATOM 67 NZ LYS A 5 -5.615 8.617 -3.396 1.00 0.00 N ATOM 0 H LYS A 5 -3.647 3.370 -1.248 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.879 3.351 1.377 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.967 5.415 0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.217 5.463 0.438 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.275 4.963 -1.971 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.020 4.808 -1.921 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.185 7.190 -1.157 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.443 7.334 -1.281 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.560 6.806 -3.702 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.299 6.622 -3.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.702 8.803 -4.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.473 8.946 -2.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.788 9.125 -3.021 1.00 0.00 H new ATOM 81 N SER A 6 -6.361 1.492 -0.027 1.00 0.00 N ATOM 82 CA SER A 6 -7.534 0.704 -0.357 1.00 0.00 C ATOM 83 C SER A 6 -7.805 -0.320 0.737 1.00 0.00 C ATOM 84 O SER A 6 -7.075 -0.387 1.726 1.00 0.00 O ATOM 85 CB SER A 6 -7.316 -0.002 -1.698 1.00 0.00 C ATOM 86 OG SER A 6 -6.128 -0.782 -1.677 1.00 0.00 O ATOM 0 H SER A 6 -5.544 0.937 0.228 1.00 0.00 H new ATOM 0 HA SER A 6 -8.398 1.364 -0.435 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.171 -0.641 -1.920 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.255 0.737 -2.497 1.00 0.00 H new ATOM 0 HG SER A 6 -6.012 -1.224 -2.544 1.00 0.00 H new ATOM 92 N ILE A 7 -8.843 -1.122 0.552 1.00 0.00 N ATOM 93 CA ILE A 7 -9.196 -2.154 1.514 1.00 0.00 C ATOM 94 C ILE A 7 -9.549 -3.440 0.776 1.00 0.00 C ATOM 95 O ILE A 7 -10.488 -3.462 -0.019 1.00 0.00 O ATOM 96 CB ILE A 7 -10.394 -1.732 2.401 1.00 0.00 C ATOM 97 CG1 ILE A 7 -10.073 -0.441 3.165 1.00 0.00 C ATOM 98 CG2 ILE A 7 -10.755 -2.850 3.374 1.00 0.00 C ATOM 99 CD1 ILE A 7 -11.228 0.081 3.994 1.00 0.00 C ATOM 0 H ILE A 7 -9.458 -1.077 -0.260 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.334 -2.310 2.162 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.251 -1.544 1.754 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.220 -0.619 3.819 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.773 0.327 2.452 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.598 -2.538 3.990 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.026 -3.746 2.815 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.899 -3.066 4.013 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.925 0.995 4.505 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.076 0.293 3.343 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.515 -0.669 4.732 1.00 0.00 H new ATOM 111 N PRO A 8 -8.803 -4.530 1.021 1.00 0.00 N ATOM 112 CA PRO A 8 -7.675 -4.539 1.959 1.00 0.00 C ATOM 113 C PRO A 8 -6.447 -3.812 1.405 1.00 0.00 C ATOM 114 O PRO A 8 -6.164 -3.873 0.206 1.00 0.00 O ATOM 115 CB PRO A 8 -7.379 -6.029 2.137 1.00 0.00 C ATOM 116 CG PRO A 8 -7.834 -6.659 0.868 1.00 0.00 C ATOM 117 CD PRO A 8 -9.009 -5.847 0.392 1.00 0.00 C ATOM 0 HA PRO A 8 -7.913 -4.021 2.888 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.317 -6.204 2.307 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.911 -6.439 2.996 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.036 -6.660 0.126 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.120 -7.698 1.030 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.030 -5.772 -0.695 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.955 -6.294 0.699 1.00 0.00 H new ATOM 125 N PRO A 9 -5.712 -3.099 2.270 1.00 0.00 N ATOM 126 CA PRO A 9 -4.520 -2.356 1.862 1.00 0.00 C ATOM 127 C PRO A 9 -3.364 -3.281 1.495 1.00 0.00 C ATOM 128 O PRO A 9 -2.942 -4.120 2.295 1.00 0.00 O ATOM 129 CB PRO A 9 -4.173 -1.524 3.099 1.00 0.00 C ATOM 130 CG PRO A 9 -4.761 -2.274 4.245 1.00 0.00 C ATOM 131 CD PRO A 9 -5.989 -2.957 3.711 1.00 0.00 C ATOM 0 HA PRO A 9 -4.699 -1.755 0.970 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.094 -1.414 3.211 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.590 -0.519 3.029 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.051 -3.001 4.640 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.015 -1.600 5.063 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.147 -3.925 4.186 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.886 -2.365 3.890 1.00 0.00 H new ATOM 139 N ILE A 10 -2.850 -3.123 0.285 1.00 0.00 N ATOM 140 CA ILE A 10 -1.744 -3.937 -0.184 1.00 0.00 C ATOM 141 C ILE A 10 -0.435 -3.400 0.377 1.00 0.00 C ATOM 142 O ILE A 10 -0.127 -2.215 0.225 1.00 0.00 O ATOM 143 CB ILE A 10 -1.675 -3.964 -1.729 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.000 -4.467 -2.315 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.517 -4.832 -2.205 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.390 -5.857 -1.854 1.00 0.00 C ATOM 0 H ILE A 10 -3.184 -2.436 -0.391 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.906 -4.957 0.165 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.503 -2.947 -2.081 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.793 -3.770 -2.044 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.929 -4.463 -3.403 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.489 -4.836 -3.295 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.420 -4.432 -1.819 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.653 -5.851 -1.842 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.338 -6.140 -2.312 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.618 -6.568 -2.148 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.495 -5.864 -0.769 1.00 0.00 H new ATOM 171 N PHE A 12 3.600 -3.352 0.385 1.00 0.00 N ATOM 172 CA PHE A 12 4.762 -3.611 -0.446 1.00 0.00 C ATOM 173 C PHE A 12 5.984 -3.857 0.438 1.00 0.00 C ATOM 174 O PHE A 12 6.013 -3.424 1.589 1.00 0.00 O ATOM 175 CB PHE A 12 5.019 -2.437 -1.399 1.00 0.00 C ATOM 176 CG PHE A 12 3.941 -2.228 -2.432 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.653 -1.872 -2.060 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.225 -2.379 -3.779 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.671 -1.675 -3.010 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.246 -2.181 -4.735 1.00 0.00 C ATOM 181 CZ PHE A 12 1.968 -1.829 -4.350 1.00 0.00 C ATOM 0 HA PHE A 12 4.572 -4.500 -1.047 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.125 -1.525 -0.812 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.968 -2.600 -1.909 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.415 -1.747 -1.014 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.223 -2.655 -4.086 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.672 -1.401 -2.706 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.481 -2.302 -5.782 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.202 -1.674 -5.095 1.00 0.00 H new ATOM 191 N PRO A 13 7.001 -4.568 -0.083 1.00 0.00 N ATOM 192 CA PRO A 13 8.229 -4.887 0.669 1.00 0.00 C ATOM 193 C PRO A 13 8.954 -3.648 1.199 1.00 0.00 C ATOM 194 O PRO A 13 9.646 -3.715 2.215 1.00 0.00 O ATOM 195 CB PRO A 13 9.105 -5.609 -0.361 1.00 0.00 C ATOM 196 CG PRO A 13 8.147 -6.139 -1.370 1.00 0.00 C ATOM 197 CD PRO A 13 7.031 -5.138 -1.442 1.00 0.00 C ATOM 0 HA PRO A 13 8.003 -5.477 1.557 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.823 -4.927 -0.817 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.678 -6.413 0.101 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.628 -6.258 -2.341 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.774 -7.120 -1.077 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.224 -4.374 -2.195 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.083 -5.610 -1.702 1.00 0.00 H new ATOM 205 N ASP A 14 8.800 -2.525 0.506 1.00 0.00 N ATOM 206 CA ASP A 14 9.445 -1.273 0.908 1.00 0.00 C ATOM 207 C ASP A 14 8.680 -0.598 2.044 1.00 0.00 C ATOM 208 O ASP A 14 9.137 0.394 2.611 1.00 0.00 O ATOM 209 CB ASP A 14 9.562 -0.321 -0.292 1.00 0.00 C ATOM 210 CG ASP A 14 8.231 0.282 -0.702 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.232 -0.460 -0.756 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.188 1.494 -1.010 1.00 0.00 O ATOM 0 H ASP A 14 8.234 -2.453 -0.339 1.00 0.00 H new ATOM 0 HA ASP A 14 10.446 -1.512 1.268 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.258 0.481 -0.046 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.986 -0.862 -1.138 1.00 0.00 H new