USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 91 N SER A 7 28.788 19.120 22.324 1.00 0.00 N ATOM 92 CA SER A 7 29.598 18.117 23.043 1.00 0.00 C ATOM 93 C SER A 7 30.005 18.573 24.450 1.00 0.00 C ATOM 94 O SER A 7 30.875 17.970 25.085 1.00 0.00 O ATOM 95 CB SER A 7 30.801 17.693 22.197 1.00 0.00 C ATOM 96 OG SER A 7 31.843 18.653 22.214 1.00 0.00 O ATOM 0 HA SER A 7 28.968 17.241 23.197 1.00 0.00 H new ATOM 0 HB2 SER A 7 31.183 16.741 22.566 1.00 0.00 H new ATOM 0 HB3 SER A 7 30.478 17.530 21.169 1.00 0.00 H new ATOM 0 HG SER A 7 32.588 18.337 21.662 1.00 0.00 H new ATOM 102 N ILE A 8 29.375 19.645 24.939 1.00 0.00 N ATOM 103 CA ILE A 8 29.564 20.205 26.280 1.00 0.00 C ATOM 104 C ILE A 8 28.565 19.534 27.260 1.00 0.00 C ATOM 105 O ILE A 8 27.366 19.467 26.947 1.00 0.00 O ATOM 106 CB ILE A 8 29.364 21.743 26.247 1.00 0.00 C ATOM 107 CG1 ILE A 8 30.271 22.438 25.201 1.00 0.00 C ATOM 108 CG2 ILE A 8 29.662 22.349 27.627 1.00 0.00 C ATOM 109 CD1 ILE A 8 30.069 23.954 25.076 1.00 0.00 C ATOM 0 H ILE A 8 28.692 20.167 24.390 1.00 0.00 H new ATOM 0 HA ILE A 8 30.579 20.006 26.623 1.00 0.00 H new ATOM 0 HB ILE A 8 28.324 21.913 25.967 1.00 0.00 H new ATOM 0 HG12 ILE A 8 31.312 22.245 25.459 1.00 0.00 H new ATOM 0 HG13 ILE A 8 30.094 21.981 24.227 1.00 0.00 H new ATOM 0 HG21 ILE A 8 29.518 23.429 27.589 1.00 0.00 H new ATOM 0 HG22 ILE A 8 28.987 21.918 28.367 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.693 22.130 27.905 1.00 0.00 H new ATOM 0 HD11 ILE A 8 30.747 24.350 24.320 1.00 0.00 H new ATOM 0 HD12 ILE A 8 29.039 24.161 24.784 1.00 0.00 H new ATOM 0 HD13 ILE A 8 30.277 24.429 26.035 1.00 0.00 H new ATOM 121 N PRO A 9 29.017 19.054 28.439 1.00 0.00 N ATOM 122 CA PRO A 9 28.151 18.490 29.483 1.00 0.00 C ATOM 123 C PRO A 9 27.206 19.543 30.112 1.00 0.00 C ATOM 124 O PRO A 9 27.338 20.734 29.812 1.00 0.00 O ATOM 125 CB PRO A 9 29.118 17.881 30.509 1.00 0.00 C ATOM 126 CG PRO A 9 30.402 18.682 30.350 1.00 0.00 C ATOM 127 CD PRO A 9 30.408 19.018 28.865 1.00 0.00 C ATOM 0 HA PRO A 9 27.470 17.743 29.076 1.00 0.00 H new ATOM 0 HB2 PRO A 9 28.723 17.962 31.522 1.00 0.00 H new ATOM 0 HB3 PRO A 9 29.285 16.821 30.316 1.00 0.00 H new ATOM 0 HG2 PRO A 9 30.398 19.580 30.968 1.00 0.00 H new ATOM 0 HG3 PRO A 9 31.279 18.102 30.637 1.00 0.00 H new ATOM 0 HD2 PRO A 9 30.892 19.978 28.687 1.00 0.00 H new ATOM 0 HD3 PRO A 9 30.966 18.271 28.301 1.00 0.00 H new ATOM 135 N PRO A 10 26.245 19.146 30.971 1.00 0.00 N ATOM 136 CA PRO A 10 25.319 20.056 31.661 1.00 0.00 C ATOM 137 C PRO A 10 25.999 20.918 32.756 1.00 0.00 C ATOM 138 O PRO A 10 25.693 20.789 33.939 1.00 0.00 O ATOM 139 CB PRO A 10 24.189 19.151 32.180 1.00 0.00 C ATOM 140 CG PRO A 10 24.881 17.810 32.402 1.00 0.00 C ATOM 141 CD PRO A 10 25.880 17.759 31.251 1.00 0.00 C ATOM 0 HA PRO A 10 24.928 20.819 30.988 1.00 0.00 H new ATOM 0 HB2 PRO A 10 23.757 19.538 33.103 1.00 0.00 H new ATOM 0 HB3 PRO A 10 23.377 19.069 31.458 1.00 0.00 H new ATOM 0 HG2 PRO A 10 25.377 17.765 33.372 1.00 0.00 H new ATOM 0 HG3 PRO A 10 24.177 16.979 32.365 1.00 0.00 H new ATOM 0 HD2 PRO A 10 26.758 17.172 31.522 1.00 0.00 H new ATOM 0 HD3 PRO A 10 25.439 17.287 30.373 1.00 0.00 H new ATOM 149 N GLU A 11 26.939 21.794 32.382 1.00 0.00 N ATOM 150 CA GLU A 11 27.712 22.663 33.298 1.00 0.00 C ATOM 151 C GLU A 11 27.702 24.161 32.915 1.00 0.00 C ATOM 152 O GLU A 11 28.494 24.954 33.429 1.00 0.00 O ATOM 153 CB GLU A 11 29.130 22.096 33.523 1.00 0.00 C ATOM 154 CG GLU A 11 30.104 22.274 32.345 1.00 0.00 C ATOM 155 CD GLU A 11 31.532 21.785 32.646 1.00 0.00 C ATOM 156 OE1 GLU A 11 31.758 21.094 33.667 1.00 0.00 O ATOM 157 OE2 GLU A 11 32.462 22.084 31.857 1.00 0.00 O ATOM 0 H GLU A 11 27.196 21.927 31.404 1.00 0.00 H new ATOM 0 HA GLU A 11 27.193 22.644 34.256 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.559 22.574 34.403 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.047 21.032 33.747 1.00 0.00 H new ATOM 0 HG2 GLU A 11 29.718 21.733 31.481 1.00 0.00 H new ATOM 0 HG3 GLU A 11 30.140 23.328 32.071 1.00 0.00 H new ATOM 164 N PHE A 12 26.799 24.580 32.025 1.00 0.00 N ATOM 165 CA PHE A 12 26.637 25.971 31.556 1.00 0.00 C ATOM 166 C PHE A 12 25.218 26.519 31.799 1.00 0.00 C ATOM 167 O PHE A 12 24.883 27.619 31.359 1.00 0.00 O ATOM 168 CB PHE A 12 27.062 26.065 30.083 1.00 0.00 C ATOM 169 CG PHE A 12 28.563 26.006 29.898 1.00 0.00 C ATOM 170 CD1 PHE A 12 29.231 24.768 29.923 1.00 0.00 C ATOM 171 CD2 PHE A 12 29.303 27.191 29.737 1.00 0.00 C ATOM 172 CE1 PHE A 12 30.628 24.715 29.782 1.00 0.00 C ATOM 173 CE2 PHE A 12 30.698 27.135 29.585 1.00 0.00 C ATOM 174 CZ PHE A 12 31.360 25.899 29.604 1.00 0.00 C ATOM 0 H PHE A 12 26.133 23.941 31.591 1.00 0.00 H new ATOM 0 HA PHE A 12 27.291 26.613 32.147 1.00 0.00 H new ATOM 0 HB2 PHE A 12 26.600 25.251 29.524 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.685 26.996 29.660 1.00 0.00 H new ATOM 0 HD1 PHE A 12 28.668 23.855 30.051 1.00 0.00 H new ATOM 0 HD2 PHE A 12 28.798 28.146 29.730 1.00 0.00 H new ATOM 0 HE1 PHE A 12 31.138 23.764 29.811 1.00 0.00 H new ATOM 0 HE2 PHE A 12 31.262 28.046 29.453 1.00 0.00 H new ATOM 0 HZ PHE A 12 32.432 25.858 29.482 1.00 0.00 H new ATOM 184 N LEU A 13 24.406 25.780 32.553 1.00 0.00 N ATOM 185 CA LEU A 13 23.046 26.129 32.968 1.00 0.00 C ATOM 186 C LEU A 13 23.018 26.703 34.401 1.00 0.00 C ATOM 187 O LEU A 13 24.017 26.663 35.121 1.00 0.00 O ATOM 188 CB LEU A 13 22.135 24.893 32.763 1.00 0.00 C ATOM 189 CG LEU A 13 22.659 23.517 33.240 1.00 0.00 C ATOM 190 CD1 LEU A 13 22.892 23.433 34.746 1.00 0.00 C ATOM 191 CD2 LEU A 13 21.649 22.440 32.860 1.00 0.00 C ATOM 0 H LEU A 13 24.695 24.870 32.912 1.00 0.00 H new ATOM 0 HA LEU A 13 22.655 26.935 32.347 1.00 0.00 H new ATOM 0 HB2 LEU A 13 21.191 25.086 33.273 1.00 0.00 H new ATOM 0 HB3 LEU A 13 21.913 24.815 31.699 1.00 0.00 H new ATOM 0 HG LEU A 13 23.623 23.372 32.752 1.00 0.00 H new ATOM 0 HD11 LEU A 13 23.259 22.439 35.003 1.00 0.00 H new ATOM 0 HD12 LEU A 13 23.629 24.179 35.042 1.00 0.00 H new ATOM 0 HD13 LEU A 13 21.955 23.621 35.270 1.00 0.00 H new ATOM 0 HD21 LEU A 13 22.012 21.467 33.193 1.00 0.00 H new ATOM 0 HD22 LEU A 13 20.693 22.654 33.337 1.00 0.00 H new ATOM 0 HD23 LEU A 13 21.520 22.428 31.778 1.00 0.00 H new ATOM 203 N PHE A 14 21.860 27.211 34.823 1.00 0.00 N ATOM 204 CA PHE A 14 21.624 27.788 36.158 1.00 0.00 C ATOM 205 C PHE A 14 20.357 27.221 36.836 1.00 0.00 C ATOM 206 O PHE A 14 19.862 27.773 37.823 1.00 0.00 O ATOM 207 CB PHE A 14 21.605 29.327 36.036 1.00 0.00 C ATOM 208 CG PHE A 14 22.249 30.039 37.210 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.647 29.977 37.372 1.00 0.00 C ATOM 210 CD2 PHE A 14 21.468 30.753 38.140 1.00 0.00 C ATOM 211 CE1 PHE A 14 24.264 30.632 38.449 1.00 0.00 C ATOM 212 CE2 PHE A 14 22.087 31.404 39.221 1.00 0.00 C ATOM 213 CZ PHE A 14 23.484 31.343 39.377 1.00 0.00 C ATOM 0 H PHE A 14 21.030 27.236 34.230 1.00 0.00 H new ATOM 0 HA PHE A 14 22.440 27.499 36.821 1.00 0.00 H new ATOM 0 HB2 PHE A 14 22.120 29.616 35.120 1.00 0.00 H new ATOM 0 HB3 PHE A 14 20.572 29.662 35.941 1.00 0.00 H new ATOM 0 HD1 PHE A 14 24.246 29.423 36.665 1.00 0.00 H new ATOM 0 HD2 PHE A 14 20.395 30.800 38.023 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.337 30.590 38.565 1.00 0.00 H new ATOM 0 HE2 PHE A 14 21.489 31.952 39.934 1.00 0.00 H new ATOM 0 HZ PHE A 14 23.957 31.842 40.210 1.00 0.00 H new ATOM 223 N GLY A 15 19.823 26.121 36.296 1.00 0.00 N ATOM 224 CA GLY A 15 18.668 25.374 36.800 1.00 0.00 C ATOM 225 C GLY A 15 17.465 25.463 35.864 1.00 0.00 C ATOM 226 O GLY A 15 16.855 24.444 35.542 1.00 0.00 O ATOM 0 H GLY A 15 20.207 25.705 35.448 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.945 24.328 36.933 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.391 25.758 37.782 1.00 0.00 H new ATOM 230 N LYS A 16 17.164 26.679 35.396 1.00 0.00 N ATOM 231 CA LYS A 16 16.135 26.984 34.388 1.00 0.00 C ATOM 232 C LYS A 16 16.594 26.629 32.952 1.00 0.00 C ATOM 233 O LYS A 16 17.798 26.465 32.730 1.00 0.00 O ATOM 234 CB LYS A 16 15.769 28.485 34.507 1.00 0.00 C ATOM 235 CG LYS A 16 14.677 28.769 35.559 1.00 0.00 C ATOM 236 CD LYS A 16 15.149 28.943 37.017 1.00 0.00 C ATOM 237 CE LYS A 16 15.817 30.310 37.228 1.00 0.00 C ATOM 238 NZ LYS A 16 15.997 30.642 38.665 1.00 0.00 N ATOM 0 H LYS A 16 17.650 27.515 35.721 1.00 0.00 H new ATOM 0 HA LYS A 16 15.257 26.368 34.580 1.00 0.00 H new ATOM 0 HB2 LYS A 16 16.665 29.050 34.763 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.430 28.847 33.536 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.146 29.674 35.263 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.956 27.952 35.530 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.298 28.844 37.691 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.852 28.149 37.271 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.788 30.316 36.733 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.213 31.083 36.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.451 31.573 38.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.070 30.664 39.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.596 29.921 39.115 1.00 0.00 H new ATOM 252 N PRO A 17 15.675 26.504 31.970 1.00 0.00 N ATOM 253 CA PRO A 17 16.018 26.298 30.554 1.00 0.00 C ATOM 254 C PRO A 17 16.679 27.534 29.912 1.00 0.00 C ATOM 255 O PRO A 17 16.851 28.563 30.567 1.00 0.00 O ATOM 256 CB PRO A 17 14.688 25.941 29.879 1.00 0.00 C ATOM 257 CG PRO A 17 13.652 26.685 30.714 1.00 0.00 C ATOM 258 CD PRO A 17 14.226 26.580 32.125 1.00 0.00 C ATOM 0 HA PRO A 17 16.763 25.511 30.437 1.00 0.00 H new ATOM 0 HB2 PRO A 17 14.668 26.261 28.837 1.00 0.00 H new ATOM 0 HB3 PRO A 17 14.511 24.865 29.885 1.00 0.00 H new ATOM 0 HG2 PRO A 17 13.544 27.722 30.396 1.00 0.00 H new ATOM 0 HG3 PRO A 17 12.666 26.225 30.642 1.00 0.00 H new ATOM 0 HD2 PRO A 17 13.944 27.445 32.726 1.00 0.00 H new ATOM 0 HD3 PRO A 17 13.842 25.697 32.637 1.00 0.00 H new