USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 7 LYS NZ :NH3+ 160:sc=-0.00935 (180deg=-0.229) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -24:sc= 0.264 USER MOD ----------------------------------------------------------------- ATOM 29 N PHE A 3 8.819 2.890 -5.952 1.00 0.00 N ATOM 30 CA PHE A 3 9.454 3.493 -4.786 1.00 0.00 C ATOM 31 C PHE A 3 8.714 3.099 -3.511 1.00 0.00 C ATOM 32 O PHE A 3 9.275 3.144 -2.417 1.00 0.00 O ATOM 33 CB PHE A 3 9.461 5.017 -4.924 1.00 0.00 C ATOM 34 CG PHE A 3 10.196 5.626 -3.755 1.00 0.00 C ATOM 35 CD1 PHE A 3 11.596 5.602 -3.719 1.00 0.00 C ATOM 36 CD2 PHE A 3 9.480 6.215 -2.705 1.00 0.00 C ATOM 37 CE1 PHE A 3 12.279 6.166 -2.635 1.00 0.00 C ATOM 38 CE2 PHE A 3 10.163 6.780 -1.621 1.00 0.00 C ATOM 39 CZ PHE A 3 11.562 6.755 -1.587 1.00 0.00 C ATOM 0 HA PHE A 3 10.480 3.130 -4.725 1.00 0.00 H new ATOM 0 HB2 PHE A 3 9.941 5.306 -5.859 1.00 0.00 H new ATOM 0 HB3 PHE A 3 8.439 5.394 -4.961 1.00 0.00 H new ATOM 0 HD1 PHE A 3 12.149 5.148 -4.528 1.00 0.00 H new ATOM 0 HD2 PHE A 3 8.400 6.233 -2.732 1.00 0.00 H new ATOM 0 HE1 PHE A 3 13.358 6.147 -2.607 1.00 0.00 H new ATOM 0 HE2 PHE A 3 9.611 7.235 -0.812 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.089 7.191 -0.751 1.00 0.00 H new ATOM 49 N ASP A 4 7.451 2.712 -3.662 1.00 0.00 N ATOM 50 CA ASP A 4 6.643 2.311 -2.515 1.00 0.00 C ATOM 51 C ASP A 4 7.224 1.064 -1.859 1.00 0.00 C ATOM 52 O ASP A 4 7.100 0.873 -0.649 1.00 0.00 O ATOM 53 CB ASP A 4 5.206 2.033 -2.959 1.00 0.00 C ATOM 54 CG ASP A 4 4.698 3.177 -3.829 1.00 0.00 C ATOM 55 OD1 ASP A 4 5.400 3.547 -4.755 1.00 0.00 O ATOM 56 OD2 ASP A 4 3.615 3.668 -3.555 1.00 0.00 O ATOM 0 H ASP A 4 6.968 2.668 -4.559 1.00 0.00 H new ATOM 0 HA ASP A 4 6.648 3.125 -1.790 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.163 1.096 -3.515 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.563 1.916 -2.086 1.00 0.00 H new ATOM 61 N ILE A 5 7.860 0.218 -2.663 1.00 0.00 N ATOM 62 CA ILE A 5 8.456 -1.003 -2.152 1.00 0.00 C ATOM 63 C ILE A 5 9.745 -0.678 -1.398 1.00 0.00 C ATOM 64 O ILE A 5 10.155 -1.416 -0.501 1.00 0.00 O ATOM 65 CB ILE A 5 8.734 -1.952 -3.330 1.00 0.00 C ATOM 66 CG1 ILE A 5 7.588 -2.961 -3.465 1.00 0.00 C ATOM 67 CG2 ILE A 5 10.044 -2.707 -3.115 1.00 0.00 C ATOM 68 CD1 ILE A 5 6.294 -2.223 -3.814 1.00 0.00 C ATOM 0 H ILE A 5 7.974 0.358 -3.667 1.00 0.00 H new ATOM 0 HA ILE A 5 7.772 -1.490 -1.456 1.00 0.00 H new ATOM 0 HB ILE A 5 8.812 -1.357 -4.240 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.822 -3.691 -4.239 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.464 -3.513 -2.533 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.223 -3.373 -3.959 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.865 -1.995 -3.034 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.980 -3.293 -2.198 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.480 -2.941 -3.910 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.058 -1.510 -3.024 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.421 -1.691 -4.757 1.00 0.00 H new ATOM 80 N VAL A 6 10.376 0.432 -1.767 1.00 0.00 N ATOM 81 CA VAL A 6 11.615 0.847 -1.119 1.00 0.00 C ATOM 82 C VAL A 6 11.321 1.520 0.218 1.00 0.00 C ATOM 83 O VAL A 6 12.147 1.497 1.130 1.00 0.00 O ATOM 84 CB VAL A 6 12.376 1.817 -2.024 1.00 0.00 C ATOM 85 CG1 VAL A 6 13.757 2.098 -1.428 1.00 0.00 C ATOM 86 CG2 VAL A 6 12.540 1.194 -3.413 1.00 0.00 C ATOM 0 H VAL A 6 10.053 1.056 -2.506 1.00 0.00 H new ATOM 0 HA VAL A 6 12.225 -0.039 -0.940 1.00 0.00 H new ATOM 0 HB VAL A 6 11.819 2.750 -2.105 1.00 0.00 H new ATOM 0 HG11 VAL A 6 14.298 2.789 -2.074 1.00 0.00 H new ATOM 0 HG12 VAL A 6 13.643 2.540 -0.438 1.00 0.00 H new ATOM 0 HG13 VAL A 6 14.315 1.165 -1.347 1.00 0.00 H new ATOM 0 HG21 VAL A 6 13.082 1.884 -4.060 1.00 0.00 H new ATOM 0 HG22 VAL A 6 13.097 0.261 -3.330 1.00 0.00 H new ATOM 0 HG23 VAL A 6 11.557 0.993 -3.840 1.00 0.00 H new ATOM 96 N LYS A 7 10.140 2.121 0.325 1.00 0.00 N ATOM 97 CA LYS A 7 9.746 2.802 1.554 1.00 0.00 C ATOM 98 C LYS A 7 9.228 1.802 2.583 1.00 0.00 C ATOM 99 O LYS A 7 9.265 2.060 3.784 1.00 0.00 O ATOM 100 CB LYS A 7 8.659 3.835 1.253 1.00 0.00 C ATOM 101 CG LYS A 7 8.309 4.596 2.536 1.00 0.00 C ATOM 102 CD LYS A 7 7.498 5.854 2.197 1.00 0.00 C ATOM 103 CE LYS A 7 6.025 5.483 1.997 1.00 0.00 C ATOM 104 NZ LYS A 7 5.394 5.229 3.322 1.00 0.00 N ATOM 0 H LYS A 7 9.443 2.151 -0.419 1.00 0.00 H new ATOM 0 HA LYS A 7 10.623 3.304 1.963 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.005 4.530 0.488 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.772 3.341 0.857 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.736 3.953 3.205 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.221 4.873 3.064 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.593 6.586 2.999 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.891 6.319 1.293 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.502 6.289 1.482 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.944 4.597 1.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.361 5.312 3.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.638 4.271 3.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.741 5.926 4.011 1.00 0.00 H new ATOM 118 N SER A 8 8.756 0.656 2.105 1.00 0.00 N ATOM 119 CA SER A 8 8.250 -0.382 2.999 1.00 0.00 C ATOM 120 C SER A 8 9.400 -1.260 3.455 1.00 0.00 C ATOM 121 O SER A 8 9.322 -1.944 4.475 1.00 0.00 O ATOM 122 CB SER A 8 7.200 -1.232 2.283 1.00 0.00 C ATOM 123 OG SER A 8 6.619 -2.139 3.210 1.00 0.00 O ATOM 0 H SER A 8 8.713 0.422 1.113 1.00 0.00 H new ATOM 0 HA SER A 8 7.786 0.089 3.865 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.430 -0.592 1.851 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.658 -1.779 1.459 1.00 0.00 H new ATOM 0 HG SER A 8 5.944 -2.685 2.755 1.00 0.00 H new ATOM 129 N LEU A 9 10.468 -1.223 2.676 1.00 0.00 N ATOM 130 CA LEU A 9 11.657 -1.998 2.962 1.00 0.00 C ATOM 131 C LEU A 9 12.448 -1.349 4.094 1.00 0.00 C ATOM 132 O LEU A 9 13.039 -2.037 4.925 1.00 0.00 O ATOM 133 CB LEU A 9 12.485 -2.088 1.672 1.00 0.00 C ATOM 134 CG LEU A 9 13.982 -2.167 1.970 1.00 0.00 C ATOM 135 CD1 LEU A 9 14.329 -3.549 2.528 1.00 0.00 C ATOM 136 CD2 LEU A 9 14.745 -1.931 0.669 1.00 0.00 C ATOM 0 H LEU A 9 10.532 -0.656 1.831 1.00 0.00 H new ATOM 0 HA LEU A 9 11.394 -3.003 3.292 1.00 0.00 H new ATOM 0 HB2 LEU A 9 12.180 -2.966 1.103 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.283 -1.218 1.048 1.00 0.00 H new ATOM 0 HG LEU A 9 14.256 -1.413 2.708 1.00 0.00 H new ATOM 0 HD11 LEU A 9 15.397 -3.599 2.738 1.00 0.00 H new ATOM 0 HD12 LEU A 9 13.770 -3.721 3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.067 -4.313 1.796 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.817 -1.983 0.861 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.469 -2.694 -0.058 1.00 0.00 H new ATOM 0 HD23 LEU A 9 14.495 -0.946 0.274 1.00 0.00 H new ATOM 148 N VAL A 10 12.452 -0.020 4.122 1.00 0.00 N ATOM 149 CA VAL A 10 13.171 0.704 5.160 1.00 0.00 C ATOM 150 C VAL A 10 12.646 0.310 6.535 1.00 0.00 C ATOM 151 O VAL A 10 13.397 0.266 7.510 1.00 0.00 O ATOM 152 CB VAL A 10 13.018 2.216 4.953 1.00 0.00 C ATOM 153 CG1 VAL A 10 11.678 2.691 5.526 1.00 0.00 C ATOM 154 CG2 VAL A 10 14.161 2.945 5.665 1.00 0.00 C ATOM 0 H VAL A 10 11.970 0.571 3.445 1.00 0.00 H new ATOM 0 HA VAL A 10 14.228 0.445 5.099 1.00 0.00 H new ATOM 0 HB VAL A 10 13.049 2.435 3.886 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.578 3.766 5.375 1.00 0.00 H new ATOM 0 HG12 VAL A 10 10.862 2.176 5.019 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.639 2.470 6.593 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.054 4.020 5.519 1.00 0.00 H new ATOM 0 HG22 VAL A 10 14.129 2.719 6.731 1.00 0.00 H new ATOM 0 HG23 VAL A 10 15.115 2.616 5.253 1.00 0.00 H new ATOM 164 N SER A 11 11.350 0.023 6.605 1.00 0.00 N ATOM 165 CA SER A 11 10.736 -0.369 7.866 1.00 0.00 C ATOM 166 C SER A 11 11.220 -1.755 8.285 1.00 0.00 C ATOM 167 O SER A 11 11.059 -2.158 9.437 1.00 0.00 O ATOM 168 CB SER A 11 9.214 -0.377 7.727 1.00 0.00 C ATOM 169 OG SER A 11 8.630 -0.726 8.975 1.00 0.00 O ATOM 0 H SER A 11 10.711 0.054 5.811 1.00 0.00 H new ATOM 0 HA SER A 11 11.024 0.352 8.631 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.861 0.604 7.409 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.911 -1.089 6.959 1.00 0.00 H new ATOM 0 HG SER A 11 9.275 -1.238 9.506 1.00 0.00 H new ATOM 175 N ASP A 12 11.812 -2.480 7.339 1.00 0.00 N ATOM 176 CA ASP A 12 12.314 -3.823 7.616 1.00 0.00 C ATOM 177 C ASP A 12 13.772 -3.774 8.067 1.00 0.00 C ATOM 178 O ASP A 12 14.060 -3.789 9.264 1.00 0.00 O ATOM 179 CB ASP A 12 12.195 -4.694 6.363 1.00 0.00 C ATOM 180 CG ASP A 12 10.741 -4.753 5.907 1.00 0.00 C ATOM 181 OD1 ASP A 12 10.015 -3.812 6.184 1.00 0.00 O ATOM 182 OD2 ASP A 12 10.374 -5.737 5.287 1.00 0.00 O ATOM 0 H ASP A 12 11.955 -2.163 6.380 1.00 0.00 H new ATOM 0 HA ASP A 12 11.714 -4.253 8.418 1.00 0.00 H new ATOM 0 HB2 ASP A 12 12.819 -4.288 5.567 1.00 0.00 H new ATOM 0 HB3 ASP A 12 12.560 -5.699 6.572 1.00 0.00 H new