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 116:sc= 1.1 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.0827 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 45 N THR A 4 -1.281 0.519 0.018 1.00 0.00 N ATOM 46 CA THR A 4 -2.320 1.119 -0.805 1.00 0.00 C ATOM 47 C THR A 4 -3.440 1.682 0.063 1.00 0.00 C ATOM 48 O THR A 4 -3.820 1.083 1.070 1.00 0.00 O ATOM 49 CB THR A 4 -2.915 0.114 -1.816 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.556 -0.969 -1.130 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.835 -0.430 -2.737 1.00 0.00 C ATOM 0 HA THR A 4 -1.848 1.927 -1.364 1.00 0.00 H new ATOM 0 HB THR A 4 -3.655 0.642 -2.418 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.516 -0.958 -1.326 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.278 -1.136 -3.440 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.378 0.392 -3.287 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.074 -0.938 -2.145 1.00 0.00 H new ATOM 59 N LYS A 5 -3.973 2.825 -0.341 1.00 0.00 N ATOM 60 CA LYS A 5 -5.062 3.464 0.383 1.00 0.00 C ATOM 61 C LYS A 5 -6.391 2.859 -0.054 1.00 0.00 C ATOM 62 O LYS A 5 -7.340 3.567 -0.386 1.00 0.00 O ATOM 63 CB LYS A 5 -5.050 4.976 0.141 1.00 0.00 C ATOM 64 CG LYS A 5 -3.781 5.655 0.627 1.00 0.00 C ATOM 65 CD LYS A 5 -3.811 7.152 0.367 1.00 0.00 C ATOM 66 CE LYS A 5 -2.544 7.827 0.869 1.00 0.00 C ATOM 67 NZ LYS A 5 -2.560 9.295 0.624 1.00 0.00 N ATOM 0 H LYS A 5 -3.667 3.332 -1.172 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.931 3.292 1.451 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.170 5.167 -0.926 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.908 5.424 0.643 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.657 5.473 1.695 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.918 5.216 0.126 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.924 7.335 -0.702 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.679 7.591 0.859 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.432 7.639 1.937 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.678 7.386 0.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.679 9.716 0.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.641 9.476 -0.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.371 9.720 1.117 1.00 0.00 H new ATOM 81 N SER A 6 -6.432 1.539 -0.064 1.00 0.00 N ATOM 82 CA SER A 6 -7.610 0.801 -0.470 1.00 0.00 C ATOM 83 C SER A 6 -7.663 -0.513 0.287 1.00 0.00 C ATOM 84 O SER A 6 -6.652 -1.198 0.383 1.00 0.00 O ATOM 85 CB SER A 6 -7.552 0.536 -1.976 1.00 0.00 C ATOM 86 OG SER A 6 -6.324 -0.090 -2.334 1.00 0.00 O ATOM 0 H SER A 6 -5.646 0.949 0.210 1.00 0.00 H new ATOM 0 HA SER A 6 -8.505 1.381 -0.245 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.388 -0.099 -2.270 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.658 1.475 -2.519 1.00 0.00 H new ATOM 0 HG SER A 6 -6.309 -0.252 -3.300 1.00 0.00 H new ATOM 92 N ILE A 7 -8.821 -0.855 0.830 1.00 0.00 N ATOM 93 CA ILE A 7 -8.969 -2.094 1.583 1.00 0.00 C ATOM 94 C ILE A 7 -9.378 -3.250 0.668 1.00 0.00 C ATOM 95 O ILE A 7 -10.276 -3.103 -0.160 1.00 0.00 O ATOM 96 CB ILE A 7 -9.985 -1.967 2.751 1.00 0.00 C ATOM 97 CG1 ILE A 7 -11.409 -1.640 2.253 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.512 -0.918 3.750 1.00 0.00 C ATOM 99 CD1 ILE A 7 -11.611 -0.205 1.796 1.00 0.00 C ATOM 0 H ILE A 7 -9.671 -0.295 0.765 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.991 -2.304 2.016 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.035 -2.936 3.247 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.652 -2.307 1.426 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.117 -1.854 3.054 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.233 -0.839 4.563 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.542 -1.210 4.152 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.422 0.046 3.250 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -12.641 -0.070 1.464 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.405 0.473 2.624 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.933 0.013 0.971 1.00 0.00 H new ATOM 111 N PRO A 8 -8.728 -4.421 0.806 1.00 0.00 N ATOM 112 CA PRO A 8 -7.647 -4.645 1.775 1.00 0.00 C ATOM 113 C PRO A 8 -6.361 -3.936 1.362 1.00 0.00 C ATOM 114 O PRO A 8 -5.940 -4.027 0.207 1.00 0.00 O ATOM 115 CB PRO A 8 -7.445 -6.171 1.761 1.00 0.00 C ATOM 116 CG PRO A 8 -8.571 -6.723 0.947 1.00 0.00 C ATOM 117 CD PRO A 8 -8.990 -5.624 0.015 1.00 0.00 C ATOM 0 HA PRO A 8 -7.897 -4.253 2.761 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.481 -6.434 1.325 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.458 -6.577 2.773 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.254 -7.605 0.391 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.400 -7.029 1.585 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.414 -5.635 -0.910 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.041 -5.706 -0.263 1.00 0.00 H new ATOM 125 N PRO A 9 -5.729 -3.202 2.295 1.00 0.00 N ATOM 126 CA PRO A 9 -4.498 -2.458 2.013 1.00 0.00 C ATOM 127 C PRO A 9 -3.348 -3.370 1.598 1.00 0.00 C ATOM 128 O PRO A 9 -2.909 -4.229 2.367 1.00 0.00 O ATOM 129 CB PRO A 9 -4.177 -1.761 3.341 1.00 0.00 C ATOM 130 CG PRO A 9 -4.942 -2.513 4.375 1.00 0.00 C ATOM 131 CD PRO A 9 -6.173 -3.029 3.685 1.00 0.00 C ATOM 0 HA PRO A 9 -4.629 -1.768 1.180 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.107 -1.784 3.549 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.474 -0.713 3.317 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.349 -3.333 4.780 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.206 -1.867 5.212 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.514 -3.969 4.119 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.002 -2.325 3.759 1.00 0.00 H new ATOM 139 N ILE A 10 -2.859 -3.171 0.385 1.00 0.00 N ATOM 140 CA ILE A 10 -1.758 -3.964 -0.128 1.00 0.00 C ATOM 141 C ILE A 10 -0.449 -3.438 0.437 1.00 0.00 C ATOM 142 O ILE A 10 -0.139 -2.251 0.308 1.00 0.00 O ATOM 143 CB ILE A 10 -1.707 -3.935 -1.672 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.034 -4.423 -2.265 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.548 -4.781 -2.188 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.410 -5.834 -1.857 1.00 0.00 C ATOM 0 H ILE A 10 -3.209 -2.465 -0.263 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.911 -4.998 0.182 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.547 -2.904 -1.989 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.829 -3.743 -1.958 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.974 -4.374 -3.352 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.530 -4.747 -3.277 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.391 -4.389 -1.797 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.676 -5.812 -1.859 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.360 -6.105 -2.317 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.636 -6.527 -2.188 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.504 -5.886 -0.772 1.00 0.00 H new ATOM 171 N PHE A 12 3.552 -3.346 0.427 1.00 0.00 N ATOM 172 CA PHE A 12 4.715 -3.571 -0.414 1.00 0.00 C ATOM 173 C PHE A 12 5.934 -3.843 0.463 1.00 0.00 C ATOM 174 O PHE A 12 5.981 -3.403 1.611 1.00 0.00 O ATOM 175 CB PHE A 12 4.969 -2.365 -1.326 1.00 0.00 C ATOM 176 CG PHE A 12 3.914 -2.149 -2.380 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.603 -1.866 -2.030 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.242 -2.220 -3.724 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.640 -1.663 -2.999 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.284 -2.015 -4.699 1.00 0.00 C ATOM 181 CZ PHE A 12 1.980 -1.736 -4.334 1.00 0.00 C ATOM 0 HA PHE A 12 4.529 -4.438 -1.048 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.040 -1.468 -0.711 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.934 -2.492 -1.816 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.331 -1.803 -0.987 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.259 -2.438 -4.014 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.621 -1.447 -2.712 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.553 -2.073 -5.743 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.229 -1.575 -5.093 1.00 0.00 H new ATOM 191 N PRO A 13 6.928 -4.584 -0.057 1.00 0.00 N ATOM 192 CA PRO A 13 8.150 -4.931 0.688 1.00 0.00 C ATOM 193 C PRO A 13 8.920 -3.711 1.198 1.00 0.00 C ATOM 194 O PRO A 13 9.610 -3.787 2.211 1.00 0.00 O ATOM 195 CB PRO A 13 8.997 -5.705 -0.334 1.00 0.00 C ATOM 196 CG PRO A 13 8.397 -5.395 -1.663 1.00 0.00 C ATOM 197 CD PRO A 13 6.937 -5.162 -1.410 1.00 0.00 C ATOM 0 HA PRO A 13 7.909 -5.499 1.587 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.041 -5.396 -0.293 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.974 -6.776 -0.133 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.862 -4.514 -2.106 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.546 -6.219 -2.361 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.503 -4.482 -2.143 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.365 -6.089 -1.458 1.00 0.00 H new ATOM 205 N ASP A 14 8.804 -2.595 0.487 1.00 0.00 N ATOM 206 CA ASP A 14 9.494 -1.364 0.867 1.00 0.00 C ATOM 207 C ASP A 14 8.798 -0.691 2.049 1.00 0.00 C ATOM 208 O ASP A 14 9.398 0.112 2.764 1.00 0.00 O ATOM 209 CB ASP A 14 9.562 -0.394 -0.319 1.00 0.00 C ATOM 210 CG ASP A 14 8.245 0.312 -0.578 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.211 -0.376 -0.687 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.243 1.557 -0.680 1.00 0.00 O ATOM 0 H ASP A 14 8.238 -2.516 -0.358 1.00 0.00 H new ATOM 0 HA ASP A 14 10.508 -1.629 1.165 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.336 0.349 -0.130 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.857 -0.942 -1.214 1.00 0.00 H new