USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00124) USER MOD ----------------------------------------------------------------- ATOM 91 N SER A 7 26.373 16.807 21.826 1.00 0.00 N ATOM 92 CA SER A 7 24.905 16.908 21.850 1.00 0.00 C ATOM 93 C SER A 7 24.382 17.761 23.022 1.00 0.00 C ATOM 94 O SER A 7 23.400 17.406 23.670 1.00 0.00 O ATOM 95 CB SER A 7 24.306 15.493 21.832 1.00 0.00 C ATOM 96 OG SER A 7 22.983 15.492 21.327 1.00 0.00 O ATOM 0 HA SER A 7 24.578 17.440 20.957 1.00 0.00 H new ATOM 0 HB2 SER A 7 24.930 14.841 21.220 1.00 0.00 H new ATOM 0 HB3 SER A 7 24.311 15.083 22.842 1.00 0.00 H new ATOM 0 HG SER A 7 22.633 14.577 21.328 1.00 0.00 H new ATOM 102 N ILE A 8 25.049 18.886 23.316 1.00 0.00 N ATOM 103 CA ILE A 8 24.784 19.760 24.481 1.00 0.00 C ATOM 104 C ILE A 8 24.869 18.985 25.826 1.00 0.00 C ATOM 105 O ILE A 8 23.857 18.765 26.502 1.00 0.00 O ATOM 106 CB ILE A 8 23.490 20.599 24.284 1.00 0.00 C ATOM 107 CG1 ILE A 8 23.411 21.299 22.904 1.00 0.00 C ATOM 108 CG2 ILE A 8 23.335 21.662 25.388 1.00 0.00 C ATOM 109 CD1 ILE A 8 24.591 22.218 22.555 1.00 0.00 C ATOM 0 H ILE A 8 25.814 19.229 22.734 1.00 0.00 H new ATOM 0 HA ILE A 8 25.586 20.496 24.546 1.00 0.00 H new ATOM 0 HB ILE A 8 22.675 19.878 24.341 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.330 20.533 22.133 1.00 0.00 H new ATOM 0 HG13 ILE A 8 22.494 21.886 22.867 1.00 0.00 H new ATOM 0 HG21 ILE A 8 22.420 22.230 25.220 1.00 0.00 H new ATOM 0 HG22 ILE A 8 23.284 21.172 26.360 1.00 0.00 H new ATOM 0 HG23 ILE A 8 24.191 22.337 25.366 1.00 0.00 H new ATOM 0 HD11 ILE A 8 24.433 22.655 21.569 1.00 0.00 H new ATOM 0 HD12 ILE A 8 24.665 23.013 23.297 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.514 21.639 22.551 1.00 0.00 H new ATOM 121 N PRO A 9 26.074 18.511 26.214 1.00 0.00 N ATOM 122 CA PRO A 9 26.297 17.759 27.457 1.00 0.00 C ATOM 123 C PRO A 9 26.076 18.623 28.722 1.00 0.00 C ATOM 124 O PRO A 9 26.154 19.852 28.621 1.00 0.00 O ATOM 125 CB PRO A 9 27.740 17.247 27.356 1.00 0.00 C ATOM 126 CG PRO A 9 28.433 18.296 26.493 1.00 0.00 C ATOM 127 CD PRO A 9 27.337 18.682 25.505 1.00 0.00 C ATOM 0 HA PRO A 9 25.581 16.943 27.561 1.00 0.00 H new ATOM 0 HB2 PRO A 9 28.206 17.164 28.338 1.00 0.00 H new ATOM 0 HB3 PRO A 9 27.784 16.259 26.898 1.00 0.00 H new ATOM 0 HG2 PRO A 9 28.768 19.150 27.082 1.00 0.00 H new ATOM 0 HG3 PRO A 9 29.311 17.892 25.989 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.459 19.712 25.170 1.00 0.00 H new ATOM 0 HD3 PRO A 9 27.374 18.052 24.617 1.00 0.00 H new ATOM 135 N PRO A 10 25.843 18.010 29.907 1.00 0.00 N ATOM 136 CA PRO A 10 25.400 18.647 31.166 1.00 0.00 C ATOM 137 C PRO A 10 26.466 19.519 31.871 1.00 0.00 C ATOM 138 O PRO A 10 26.870 19.273 33.013 1.00 0.00 O ATOM 139 CB PRO A 10 24.903 17.478 32.028 1.00 0.00 C ATOM 140 CG PRO A 10 25.780 16.315 31.592 1.00 0.00 C ATOM 141 CD PRO A 10 25.879 16.560 30.092 1.00 0.00 C ATOM 0 HA PRO A 10 24.621 19.384 30.972 1.00 0.00 H new ATOM 0 HB2 PRO A 10 25.015 17.688 33.092 1.00 0.00 H new ATOM 0 HB3 PRO A 10 23.847 17.272 31.853 1.00 0.00 H new ATOM 0 HG2 PRO A 10 26.756 16.332 32.076 1.00 0.00 H new ATOM 0 HG3 PRO A 10 25.327 15.350 31.822 1.00 0.00 H new ATOM 0 HD2 PRO A 10 26.801 16.140 29.690 1.00 0.00 H new ATOM 0 HD3 PRO A 10 25.054 16.081 29.565 1.00 0.00 H new ATOM 149 N GLU A 11 26.960 20.532 31.161 1.00 0.00 N ATOM 150 CA GLU A 11 28.165 21.316 31.476 1.00 0.00 C ATOM 151 C GLU A 11 27.963 22.821 31.192 1.00 0.00 C ATOM 152 O GLU A 11 28.916 23.563 30.941 1.00 0.00 O ATOM 153 CB GLU A 11 29.366 20.739 30.698 1.00 0.00 C ATOM 154 CG GLU A 11 29.521 19.221 30.903 1.00 0.00 C ATOM 155 CD GLU A 11 30.847 18.640 30.421 1.00 0.00 C ATOM 156 OE1 GLU A 11 31.690 19.376 29.849 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.070 17.432 30.674 1.00 0.00 O ATOM 0 H GLU A 11 26.510 20.849 30.303 1.00 0.00 H new ATOM 0 HA GLU A 11 28.368 21.236 32.544 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.242 20.949 29.636 1.00 0.00 H new ATOM 0 HB3 GLU A 11 30.279 21.242 31.018 1.00 0.00 H new ATOM 0 HG2 GLU A 11 29.408 18.999 31.964 1.00 0.00 H new ATOM 0 HG3 GLU A 11 28.708 18.714 30.383 1.00 0.00 H new ATOM 164 N PHE A 12 26.708 23.275 31.211 1.00 0.00 N ATOM 165 CA PHE A 12 26.292 24.661 30.974 1.00 0.00 C ATOM 166 C PHE A 12 25.548 25.208 32.200 1.00 0.00 C ATOM 167 O PHE A 12 24.777 24.488 32.845 1.00 0.00 O ATOM 168 CB PHE A 12 25.453 24.742 29.684 1.00 0.00 C ATOM 169 CG PHE A 12 24.246 23.823 29.613 1.00 0.00 C ATOM 170 CD1 PHE A 12 24.390 22.525 29.092 1.00 0.00 C ATOM 171 CD2 PHE A 12 22.979 24.260 30.048 1.00 0.00 C ATOM 172 CE1 PHE A 12 23.289 21.653 29.035 1.00 0.00 C ATOM 173 CE2 PHE A 12 21.872 23.395 29.971 1.00 0.00 C ATOM 174 CZ PHE A 12 22.025 22.092 29.467 1.00 0.00 C ATOM 0 H PHE A 12 25.917 22.659 31.401 1.00 0.00 H new ATOM 0 HA PHE A 12 27.169 25.292 30.829 1.00 0.00 H new ATOM 0 HB2 PHE A 12 25.110 25.769 29.562 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.103 24.521 28.838 1.00 0.00 H new ATOM 0 HD1 PHE A 12 25.354 22.196 28.733 1.00 0.00 H new ATOM 0 HD2 PHE A 12 22.858 25.259 30.440 1.00 0.00 H new ATOM 0 HE1 PHE A 12 23.414 20.648 28.660 1.00 0.00 H new ATOM 0 HE2 PHE A 12 20.901 23.734 30.300 1.00 0.00 H new ATOM 0 HZ PHE A 12 21.174 21.430 29.412 1.00 0.00 H new ATOM 184 N LEU A 13 25.808 26.475 32.540 1.00 0.00 N ATOM 185 CA LEU A 13 25.262 27.152 33.723 1.00 0.00 C ATOM 186 C LEU A 13 23.813 27.590 33.471 1.00 0.00 C ATOM 187 O LEU A 13 22.872 27.005 34.012 1.00 0.00 O ATOM 188 CB LEU A 13 26.168 28.363 34.075 1.00 0.00 C ATOM 189 CG LEU A 13 27.205 28.144 35.191 1.00 0.00 C ATOM 190 CD1 LEU A 13 26.523 28.025 36.554 1.00 0.00 C ATOM 191 CD2 LEU A 13 28.093 26.920 34.959 1.00 0.00 C ATOM 0 H LEU A 13 26.420 27.074 31.986 1.00 0.00 H new ATOM 0 HA LEU A 13 25.249 26.464 34.569 1.00 0.00 H new ATOM 0 HB2 LEU A 13 26.698 28.666 33.172 1.00 0.00 H new ATOM 0 HB3 LEU A 13 25.527 29.196 34.364 1.00 0.00 H new ATOM 0 HG LEU A 13 27.850 29.023 35.173 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.277 27.871 37.326 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.970 28.940 36.765 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.835 27.179 36.544 1.00 0.00 H new ATOM 0 HD21 LEU A 13 28.801 26.823 35.782 1.00 0.00 H new ATOM 0 HD22 LEU A 13 27.473 26.025 34.907 1.00 0.00 H new ATOM 0 HD23 LEU A 13 28.638 27.038 34.023 1.00 0.00 H new ATOM 203 N PHE A 14 23.649 28.611 32.632 1.00 0.00 N ATOM 204 CA PHE A 14 22.393 29.262 32.265 1.00 0.00 C ATOM 205 C PHE A 14 22.650 30.288 31.148 1.00 0.00 C ATOM 206 O PHE A 14 23.792 30.687 30.898 1.00 0.00 O ATOM 207 CB PHE A 14 21.746 29.929 33.501 1.00 0.00 C ATOM 208 CG PHE A 14 22.658 30.768 34.383 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.157 32.002 33.927 1.00 0.00 C ATOM 210 CD2 PHE A 14 22.983 30.332 35.683 1.00 0.00 C ATOM 211 CE1 PHE A 14 23.989 32.776 34.752 1.00 0.00 C ATOM 212 CE2 PHE A 14 23.807 31.113 36.513 1.00 0.00 C ATOM 213 CZ PHE A 14 24.318 32.335 36.044 1.00 0.00 C ATOM 0 H PHE A 14 24.446 29.035 32.158 1.00 0.00 H new ATOM 0 HA PHE A 14 21.695 28.512 31.893 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.929 30.563 33.156 1.00 0.00 H new ATOM 0 HB3 PHE A 14 21.304 29.146 34.117 1.00 0.00 H new ATOM 0 HD1 PHE A 14 22.899 32.355 32.939 1.00 0.00 H new ATOM 0 HD2 PHE A 14 22.596 29.391 36.045 1.00 0.00 H new ATOM 0 HE1 PHE A 14 24.378 33.716 34.391 1.00 0.00 H new ATOM 0 HE2 PHE A 14 24.047 30.774 37.510 1.00 0.00 H new ATOM 0 HZ PHE A 14 24.961 32.932 36.674 1.00 0.00 H new ATOM 223 N GLY A 15 21.580 30.721 30.488 1.00 0.00 N ATOM 224 CA GLY A 15 21.583 31.727 29.427 1.00 0.00 C ATOM 225 C GLY A 15 20.717 31.270 28.255 1.00 0.00 C ATOM 226 O GLY A 15 20.833 30.119 27.822 1.00 0.00 O ATOM 0 H GLY A 15 20.645 30.365 30.686 1.00 0.00 H new ATOM 0 HA2 GLY A 15 21.210 32.675 29.815 1.00 0.00 H new ATOM 0 HA3 GLY A 15 22.604 31.902 29.086 1.00 0.00 H new ATOM 230 N LYS A 16 19.845 32.163 27.765 1.00 0.00 N ATOM 231 CA LYS A 16 18.831 31.926 26.716 1.00 0.00 C ATOM 232 C LYS A 16 18.289 30.476 26.692 1.00 0.00 C ATOM 233 O LYS A 16 18.641 29.708 25.788 1.00 0.00 O ATOM 234 CB LYS A 16 19.397 32.399 25.361 1.00 0.00 C ATOM 235 CG LYS A 16 18.349 32.539 24.243 1.00 0.00 C ATOM 236 CD LYS A 16 17.321 33.648 24.528 1.00 0.00 C ATOM 237 CE LYS A 16 16.331 33.865 23.377 1.00 0.00 C ATOM 238 NZ LYS A 16 15.520 32.661 23.086 1.00 0.00 N ATOM 0 H LYS A 16 19.823 33.124 28.106 1.00 0.00 H new ATOM 0 HA LYS A 16 17.945 32.518 26.948 1.00 0.00 H new ATOM 0 HB2 LYS A 16 19.888 33.362 25.503 1.00 0.00 H new ATOM 0 HB3 LYS A 16 20.163 31.695 25.037 1.00 0.00 H new ATOM 0 HG2 LYS A 16 18.855 32.751 23.301 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.828 31.590 24.118 1.00 0.00 H new ATOM 0 HD2 LYS A 16 16.767 33.397 25.433 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.848 34.581 24.726 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.668 34.694 23.625 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.880 34.154 22.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.857 32.868 22.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.147 31.880 22.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.986 32.388 23.936 1.00 0.00 H new ATOM 252 N PRO A 17 17.511 30.053 27.710 1.00 0.00 N ATOM 253 CA PRO A 17 17.061 28.670 27.865 1.00 0.00 C ATOM 254 C PRO A 17 16.033 28.291 26.785 1.00 0.00 C ATOM 255 O PRO A 17 14.826 28.460 26.965 1.00 0.00 O ATOM 256 CB PRO A 17 16.521 28.571 29.299 1.00 0.00 C ATOM 257 CG PRO A 17 16.032 29.988 29.590 1.00 0.00 C ATOM 258 CD PRO A 17 17.013 30.868 28.814 1.00 0.00 C ATOM 0 HA PRO A 17 17.868 27.951 27.722 1.00 0.00 H new ATOM 0 HB2 PRO A 17 15.713 27.843 29.375 1.00 0.00 H new ATOM 0 HB3 PRO A 17 17.296 28.261 30.000 1.00 0.00 H new ATOM 0 HG2 PRO A 17 15.006 30.136 29.253 1.00 0.00 H new ATOM 0 HG3 PRO A 17 16.052 30.209 30.657 1.00 0.00 H new ATOM 0 HD2 PRO A 17 16.519 31.766 28.442 1.00 0.00 H new ATOM 0 HD3 PRO A 17 17.831 31.196 29.455 1.00 0.00 H new