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 171:sc= 0.953 USER MOD Set 1.2: A 6 SER OG : rot 82:sc= 0.961 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 44 N THR A 4 0.871 -1.980 -0.244 1.00 0.00 N ATOM 45 CA THR A 4 2.083 -2.524 -0.757 1.00 0.00 C ATOM 46 C THR A 4 3.246 -1.777 -0.152 1.00 0.00 C ATOM 47 O THR A 4 3.150 -0.583 0.130 1.00 0.00 O ATOM 48 CB THR A 4 2.154 -2.463 -2.313 1.00 0.00 C ATOM 49 OG1 THR A 4 3.335 -3.133 -2.792 1.00 0.00 O ATOM 50 CG2 THR A 4 2.118 -1.027 -2.843 1.00 0.00 C ATOM 0 HA THR A 4 2.123 -3.579 -0.484 1.00 0.00 H new ATOM 0 HB THR A 4 1.268 -2.974 -2.690 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.293 -3.213 -3.768 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.170 -1.040 -3.932 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.191 -0.547 -2.530 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.967 -0.471 -2.446 1.00 0.00 H new ATOM 58 N LYS A 5 4.309 -2.478 0.095 1.00 0.00 N ATOM 59 CA LYS A 5 5.504 -1.877 0.624 1.00 0.00 C ATOM 60 C LYS A 5 6.483 -1.599 -0.505 1.00 0.00 C ATOM 61 O LYS A 5 7.668 -1.310 -0.278 1.00 0.00 O ATOM 62 CB LYS A 5 6.089 -2.794 1.673 1.00 0.00 C ATOM 63 CG LYS A 5 5.134 -3.013 2.824 1.00 0.00 C ATOM 64 CD LYS A 5 5.508 -4.225 3.614 1.00 0.00 C ATOM 65 CE LYS A 5 4.515 -4.462 4.739 1.00 0.00 C ATOM 66 NZ LYS A 5 4.814 -5.683 5.499 1.00 0.00 N ATOM 0 H LYS A 5 4.377 -3.483 -0.063 1.00 0.00 H new ATOM 0 HA LYS A 5 5.276 -0.922 1.097 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.337 -3.753 1.219 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.020 -2.369 2.049 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.136 -2.138 3.473 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.119 -3.124 2.442 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.538 -5.096 2.960 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.509 -4.101 4.026 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.523 -3.606 5.414 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.509 -4.532 4.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.110 -5.802 6.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.781 -6.505 4.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.763 -5.607 5.918 1.00 0.00 H new ATOM 80 N SER A 6 5.994 -1.713 -1.722 1.00 0.00 N ATOM 81 CA SER A 6 6.764 -1.368 -2.886 1.00 0.00 C ATOM 82 C SER A 6 6.736 0.147 -2.986 1.00 0.00 C ATOM 83 O SER A 6 5.675 0.727 -3.213 1.00 0.00 O ATOM 84 CB SER A 6 6.129 -2.001 -4.120 1.00 0.00 C ATOM 85 OG SER A 6 5.882 -3.387 -3.897 1.00 0.00 O ATOM 0 H SER A 6 5.052 -2.047 -1.926 1.00 0.00 H new ATOM 0 HA SER A 6 7.790 -1.730 -2.817 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.195 -1.492 -4.357 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.787 -1.876 -4.980 1.00 0.00 H new ATOM 0 HG SER A 6 5.048 -3.494 -3.394 1.00 0.00 H new ATOM 91 N ILE A 7 7.875 0.776 -2.773 1.00 0.00 N ATOM 92 CA ILE A 7 7.945 2.229 -2.677 1.00 0.00 C ATOM 93 C ILE A 7 7.590 2.951 -3.984 1.00 0.00 C ATOM 94 O ILE A 7 7.951 2.500 -5.084 1.00 0.00 O ATOM 95 CB ILE A 7 9.305 2.730 -2.134 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.463 2.325 -3.061 1.00 0.00 C ATOM 97 CG2 ILE A 7 9.524 2.195 -0.725 1.00 0.00 C ATOM 98 CD1 ILE A 7 11.814 2.839 -2.618 1.00 0.00 C ATOM 0 H ILE A 7 8.772 0.304 -2.662 1.00 0.00 H new ATOM 0 HA ILE A 7 7.176 2.489 -1.950 1.00 0.00 H new ATOM 0 HB ILE A 7 9.284 3.819 -2.101 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.502 1.237 -3.123 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.257 2.694 -4.066 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.482 2.550 -0.346 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.724 2.547 -0.074 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.523 1.105 -0.745 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.577 2.511 -3.324 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.796 3.928 -2.584 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.045 2.449 -1.627 1.00 0.00 H new ATOM 110 N PRO A 8 6.828 4.052 -3.893 1.00 0.00 N ATOM 111 CA PRO A 8 6.278 4.553 -2.618 1.00 0.00 C ATOM 112 C PRO A 8 5.096 3.689 -2.156 1.00 0.00 C ATOM 113 O PRO A 8 4.267 3.277 -2.982 1.00 0.00 O ATOM 114 CB PRO A 8 5.808 5.964 -2.969 1.00 0.00 C ATOM 115 CG PRO A 8 5.505 5.916 -4.427 1.00 0.00 C ATOM 116 CD PRO A 8 6.445 4.907 -5.028 1.00 0.00 C ATOM 0 HA PRO A 8 7.002 4.531 -1.804 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.926 6.242 -2.391 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.579 6.703 -2.750 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.467 5.629 -4.598 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.644 6.896 -4.884 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.960 4.330 -5.816 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.314 5.389 -5.475 1.00 0.00 H new ATOM 124 N PRO A 9 4.999 3.382 -0.852 1.00 0.00 N ATOM 125 CA PRO A 9 3.971 2.498 -0.357 1.00 0.00 C ATOM 126 C PRO A 9 2.607 3.154 -0.410 1.00 0.00 C ATOM 127 O PRO A 9 2.338 4.168 0.258 1.00 0.00 O ATOM 128 CB PRO A 9 4.400 2.205 1.076 1.00 0.00 C ATOM 129 CG PRO A 9 5.127 3.417 1.495 1.00 0.00 C ATOM 130 CD PRO A 9 5.839 3.910 0.250 1.00 0.00 C ATOM 0 HA PRO A 9 3.872 1.592 -0.954 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.540 2.016 1.718 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.037 1.322 1.128 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.442 4.172 1.881 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.837 3.194 2.291 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.899 4.998 0.225 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.860 3.533 0.194 1.00 0.00 H new ATOM 138 N ILE A 10 1.781 2.634 -1.244 1.00 0.00 N ATOM 139 CA ILE A 10 0.457 3.141 -1.378 1.00 0.00 C ATOM 140 C ILE A 10 -0.450 2.201 -0.646 1.00 0.00 C ATOM 141 O ILE A 10 -0.541 1.016 -0.993 1.00 0.00 O ATOM 142 CB ILE A 10 0.018 3.258 -2.861 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.040 4.089 -3.656 1.00 0.00 C ATOM 144 CG2 ILE A 10 -1.361 3.917 -2.939 1.00 0.00 C ATOM 145 CD1 ILE A 10 0.737 4.193 -5.137 1.00 0.00 C ATOM 0 H ILE A 10 2.000 1.846 -1.854 1.00 0.00 H new ATOM 0 HA ILE A 10 0.412 4.148 -0.964 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.034 2.259 -3.294 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.083 5.093 -3.234 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.028 3.648 -3.529 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.667 3.998 -3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.085 3.311 -2.394 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.314 4.912 -2.496 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.504 4.795 -5.624 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.724 3.196 -5.577 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.236 4.664 -5.277 1.00 0.00 H new ATOM 169 N PHE A 12 -4.006 1.473 0.140 1.00 0.00 N ATOM 170 CA PHE A 12 -5.381 1.681 -0.214 1.00 0.00 C ATOM 171 C PHE A 12 -6.247 1.053 0.860 1.00 0.00 C ATOM 172 O PHE A 12 -6.092 -0.129 1.145 1.00 0.00 O ATOM 173 CB PHE A 12 -5.719 0.956 -1.534 1.00 0.00 C ATOM 174 CG PHE A 12 -4.832 1.237 -2.715 1.00 0.00 C ATOM 175 CD1 PHE A 12 -3.744 0.421 -2.990 1.00 0.00 C ATOM 176 CD2 PHE A 12 -5.103 2.286 -3.570 1.00 0.00 C ATOM 177 CE1 PHE A 12 -2.946 0.651 -4.090 1.00 0.00 C ATOM 178 CE2 PHE A 12 -4.308 2.525 -4.668 1.00 0.00 C ATOM 179 CZ PHE A 12 -3.226 1.706 -4.931 1.00 0.00 C ATOM 0 HA PHE A 12 -5.556 2.752 -0.318 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.701 -0.117 -1.345 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.742 1.214 -1.810 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.519 -0.406 -2.333 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.950 2.928 -3.375 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.104 0.006 -4.292 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.530 3.353 -5.325 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.602 1.892 -5.793 1.00 0.00 H new ATOM 189 N PRO A 13 -7.172 1.796 1.470 1.00 0.00 N ATOM 190 CA PRO A 13 -8.118 1.211 2.432 1.00 0.00 C ATOM 191 C PRO A 13 -9.170 0.388 1.689 1.00 0.00 C ATOM 192 O PRO A 13 -9.877 -0.441 2.255 1.00 0.00 O ATOM 193 CB PRO A 13 -8.755 2.428 3.089 1.00 0.00 C ATOM 194 CG PRO A 13 -8.602 3.540 2.105 1.00 0.00 C ATOM 195 CD PRO A 13 -7.356 3.253 1.318 1.00 0.00 C ATOM 0 HA PRO A 13 -7.647 0.542 3.152 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.806 2.246 3.315 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.263 2.668 4.031 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.470 3.597 1.448 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.525 4.500 2.615 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.470 3.535 0.271 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.501 3.807 1.706 1.00 0.00 H new ATOM 203 N ASP A 14 -9.226 0.637 0.401 1.00 0.00 N ATOM 204 CA ASP A 14 -10.108 -0.035 -0.532 1.00 0.00 C ATOM 205 C ASP A 14 -9.378 -1.184 -1.200 1.00 0.00 C ATOM 206 O ASP A 14 -9.939 -1.892 -2.042 1.00 0.00 O ATOM 207 CB ASP A 14 -10.573 0.952 -1.609 1.00 0.00 C ATOM 208 CG ASP A 14 -9.426 1.558 -2.409 1.00 0.00 C ATOM 209 OD1 ASP A 14 -9.048 1.003 -3.462 1.00 0.00 O ATOM 210 OD2 ASP A 14 -8.893 2.612 -1.996 1.00 0.00 O ATOM 0 H ASP A 14 -8.637 1.340 -0.045 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.970 -0.418 0.015 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.252 0.441 -2.291 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.140 1.754 -1.136 1.00 0.00 H new