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 -24:sc= 0.188 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 91 N SER A 7 28.100 18.655 23.161 1.00 0.00 N ATOM 92 CA SER A 7 27.480 18.203 24.418 1.00 0.00 C ATOM 93 C SER A 7 28.222 18.763 25.638 1.00 0.00 C ATOM 94 O SER A 7 29.043 18.097 26.275 1.00 0.00 O ATOM 95 CB SER A 7 27.346 16.674 24.460 1.00 0.00 C ATOM 96 OG SER A 7 28.539 16.028 24.067 1.00 0.00 O ATOM 0 HA SER A 7 26.467 18.604 24.456 1.00 0.00 H new ATOM 0 HB2 SER A 7 27.080 16.361 25.470 1.00 0.00 H new ATOM 0 HB3 SER A 7 26.532 16.363 23.805 1.00 0.00 H new ATOM 0 HG SER A 7 29.066 16.630 23.502 1.00 0.00 H new ATOM 102 N ILE A 8 27.957 20.040 25.932 1.00 0.00 N ATOM 103 CA ILE A 8 28.545 20.770 27.065 1.00 0.00 C ATOM 104 C ILE A 8 28.086 20.147 28.410 1.00 0.00 C ATOM 105 O ILE A 8 26.882 19.907 28.586 1.00 0.00 O ATOM 106 CB ILE A 8 28.196 22.277 26.966 1.00 0.00 C ATOM 107 CG1 ILE A 8 28.680 22.855 25.611 1.00 0.00 C ATOM 108 CG2 ILE A 8 28.805 23.079 28.129 1.00 0.00 C ATOM 109 CD1 ILE A 8 28.548 24.377 25.471 1.00 0.00 C ATOM 0 H ILE A 8 27.315 20.608 25.379 1.00 0.00 H new ATOM 0 HA ILE A 8 29.631 20.682 27.027 1.00 0.00 H new ATOM 0 HB ILE A 8 27.112 22.368 27.029 1.00 0.00 H new ATOM 0 HG12 ILE A 8 29.726 22.582 25.469 1.00 0.00 H new ATOM 0 HG13 ILE A 8 28.115 22.381 24.808 1.00 0.00 H new ATOM 0 HG21 ILE A 8 28.538 24.131 28.025 1.00 0.00 H new ATOM 0 HG22 ILE A 8 28.419 22.699 29.075 1.00 0.00 H new ATOM 0 HG23 ILE A 8 29.890 22.976 28.113 1.00 0.00 H new ATOM 0 HD11 ILE A 8 28.912 24.685 24.491 1.00 0.00 H new ATOM 0 HD12 ILE A 8 27.501 24.663 25.576 1.00 0.00 H new ATOM 0 HD13 ILE A 8 29.137 24.866 26.247 1.00 0.00 H new ATOM 121 N PRO A 9 29.007 19.887 29.365 1.00 0.00 N ATOM 122 CA PRO A 9 28.694 19.329 30.689 1.00 0.00 C ATOM 123 C PRO A 9 27.966 20.336 31.608 1.00 0.00 C ATOM 124 O PRO A 9 27.910 21.522 31.279 1.00 0.00 O ATOM 125 CB PRO A 9 30.061 18.930 31.262 1.00 0.00 C ATOM 126 CG PRO A 9 31.025 19.932 30.637 1.00 0.00 C ATOM 127 CD PRO A 9 30.445 20.107 29.240 1.00 0.00 C ATOM 0 HA PRO A 9 28.004 18.488 30.615 1.00 0.00 H new ATOM 0 HB2 PRO A 9 30.071 18.990 32.350 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.322 17.905 30.997 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.050 20.872 31.188 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.046 19.552 30.609 1.00 0.00 H new ATOM 0 HD2 PRO A 9 30.654 21.105 28.854 1.00 0.00 H new ATOM 0 HD3 PRO A 9 30.888 19.396 28.543 1.00 0.00 H new ATOM 135 N PRO A 10 27.424 19.919 32.774 1.00 0.00 N ATOM 136 CA PRO A 10 26.737 20.800 33.733 1.00 0.00 C ATOM 137 C PRO A 10 27.681 21.779 34.471 1.00 0.00 C ATOM 138 O PRO A 10 28.020 21.603 35.647 1.00 0.00 O ATOM 139 CB PRO A 10 25.956 19.858 34.662 1.00 0.00 C ATOM 140 CG PRO A 10 26.783 18.576 34.646 1.00 0.00 C ATOM 141 CD PRO A 10 27.321 18.531 33.215 1.00 0.00 C ATOM 0 HA PRO A 10 26.062 21.487 33.222 1.00 0.00 H new ATOM 0 HB2 PRO A 10 25.870 20.267 35.668 1.00 0.00 H new ATOM 0 HB3 PRO A 10 24.942 19.686 34.300 1.00 0.00 H new ATOM 0 HG2 PRO A 10 27.589 18.607 35.379 1.00 0.00 H new ATOM 0 HG3 PRO A 10 26.175 17.701 34.876 1.00 0.00 H new ATOM 0 HD2 PRO A 10 28.293 18.038 33.180 1.00 0.00 H new ATOM 0 HD3 PRO A 10 26.653 17.965 32.566 1.00 0.00 H new ATOM 149 N GLU A 11 28.114 22.829 33.767 1.00 0.00 N ATOM 150 CA GLU A 11 29.042 23.868 34.250 1.00 0.00 C ATOM 151 C GLU A 11 28.624 25.292 33.846 1.00 0.00 C ATOM 152 O GLU A 11 28.746 26.227 34.641 1.00 0.00 O ATOM 153 CB GLU A 11 30.462 23.612 33.707 1.00 0.00 C ATOM 154 CG GLU A 11 31.093 22.334 34.266 1.00 0.00 C ATOM 155 CD GLU A 11 32.568 22.178 33.886 1.00 0.00 C ATOM 156 OE1 GLU A 11 33.379 23.117 34.061 1.00 0.00 O ATOM 157 OE2 GLU A 11 32.993 21.062 33.505 1.00 0.00 O ATOM 0 H GLU A 11 27.818 22.989 32.804 1.00 0.00 H new ATOM 0 HA GLU A 11 29.019 23.804 35.338 1.00 0.00 H new ATOM 0 HB2 GLU A 11 30.423 23.546 32.620 1.00 0.00 H new ATOM 0 HB3 GLU A 11 31.098 24.462 33.952 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.002 22.336 35.352 1.00 0.00 H new ATOM 0 HG3 GLU A 11 30.536 21.471 33.901 1.00 0.00 H new ATOM 164 N PHE A 12 28.091 25.488 32.638 1.00 0.00 N ATOM 165 CA PHE A 12 27.698 26.802 32.105 1.00 0.00 C ATOM 166 C PHE A 12 26.209 27.098 32.343 1.00 0.00 C ATOM 167 O PHE A 12 25.840 28.253 32.600 1.00 0.00 O ATOM 168 CB PHE A 12 27.996 26.847 30.596 1.00 0.00 C ATOM 169 CG PHE A 12 29.463 26.732 30.226 1.00 0.00 C ATOM 170 CD1 PHE A 12 30.088 25.471 30.179 1.00 0.00 C ATOM 171 CD2 PHE A 12 30.196 27.886 29.896 1.00 0.00 C ATOM 172 CE1 PHE A 12 31.435 25.364 29.799 1.00 0.00 C ATOM 173 CE2 PHE A 12 31.540 27.775 29.499 1.00 0.00 C ATOM 174 CZ PHE A 12 32.160 26.515 29.451 1.00 0.00 C ATOM 0 H PHE A 12 27.915 24.723 31.986 1.00 0.00 H new ATOM 0 HA PHE A 12 28.274 27.563 32.631 1.00 0.00 H new ATOM 0 HB2 PHE A 12 27.450 26.039 30.109 1.00 0.00 H new ATOM 0 HB3 PHE A 12 27.608 27.782 30.192 1.00 0.00 H new ATOM 0 HD1 PHE A 12 29.529 24.583 30.436 1.00 0.00 H new ATOM 0 HD2 PHE A 12 29.726 28.857 29.948 1.00 0.00 H new ATOM 0 HE1 PHE A 12 31.914 24.396 29.774 1.00 0.00 H new ATOM 0 HE2 PHE A 12 32.097 28.660 29.230 1.00 0.00 H new ATOM 0 HZ PHE A 12 33.193 26.432 29.147 1.00 0.00 H new ATOM 184 N LEU A 13 25.377 26.051 32.291 1.00 0.00 N ATOM 185 CA LEU A 13 23.931 26.066 32.515 1.00 0.00 C ATOM 186 C LEU A 13 23.502 24.919 33.454 1.00 0.00 C ATOM 187 O LEU A 13 24.186 23.898 33.566 1.00 0.00 O ATOM 188 CB LEU A 13 23.160 25.946 31.178 1.00 0.00 C ATOM 189 CG LEU A 13 23.147 27.183 30.252 1.00 0.00 C ATOM 190 CD1 LEU A 13 24.401 27.309 29.382 1.00 0.00 C ATOM 191 CD2 LEU A 13 21.956 27.087 29.293 1.00 0.00 C ATOM 0 H LEU A 13 25.719 25.114 32.078 1.00 0.00 H new ATOM 0 HA LEU A 13 23.688 27.020 32.983 1.00 0.00 H new ATOM 0 HB2 LEU A 13 23.583 25.111 30.619 1.00 0.00 H new ATOM 0 HB3 LEU A 13 22.127 25.686 31.407 1.00 0.00 H new ATOM 0 HG LEU A 13 23.092 28.049 30.912 1.00 0.00 H new ATOM 0 HD11 LEU A 13 24.323 28.199 28.758 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.280 27.390 30.021 1.00 0.00 H new ATOM 0 HD13 LEU A 13 24.493 26.428 28.747 1.00 0.00 H new ATOM 0 HD21 LEU A 13 21.945 27.959 28.639 1.00 0.00 H new ATOM 0 HD22 LEU A 13 22.045 26.183 28.691 1.00 0.00 H new ATOM 0 HD23 LEU A 13 21.029 27.051 29.866 1.00 0.00 H new ATOM 203 N PHE A 14 22.319 25.050 34.064 1.00 0.00 N ATOM 204 CA PHE A 14 21.712 24.077 34.988 1.00 0.00 C ATOM 205 C PHE A 14 20.374 23.540 34.449 1.00 0.00 C ATOM 206 O PHE A 14 19.306 23.838 34.989 1.00 0.00 O ATOM 207 CB PHE A 14 21.563 24.708 36.383 1.00 0.00 C ATOM 208 CG PHE A 14 22.859 25.024 37.103 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.765 23.990 37.403 1.00 0.00 C ATOM 210 CD2 PHE A 14 23.127 26.334 37.547 1.00 0.00 C ATOM 211 CE1 PHE A 14 24.928 24.264 38.140 1.00 0.00 C ATOM 212 CE2 PHE A 14 24.291 26.607 38.289 1.00 0.00 C ATOM 213 CZ PHE A 14 25.193 25.570 38.586 1.00 0.00 C ATOM 0 H PHE A 14 21.731 25.871 33.923 1.00 0.00 H new ATOM 0 HA PHE A 14 22.374 23.215 35.072 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.989 25.629 36.285 1.00 0.00 H new ATOM 0 HB3 PHE A 14 20.978 24.032 37.007 1.00 0.00 H new ATOM 0 HD1 PHE A 14 23.565 22.984 37.066 1.00 0.00 H new ATOM 0 HD2 PHE A 14 22.436 27.132 37.317 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.622 23.468 38.365 1.00 0.00 H new ATOM 0 HE2 PHE A 14 24.491 27.612 38.630 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.087 25.777 39.155 1.00 0.00 H new ATOM 223 N GLY A 15 20.419 22.813 33.325 1.00 0.00 N ATOM 224 CA GLY A 15 19.252 22.201 32.657 1.00 0.00 C ATOM 225 C GLY A 15 18.147 23.170 32.202 1.00 0.00 C ATOM 226 O GLY A 15 17.064 22.732 31.802 1.00 0.00 O ATOM 0 H GLY A 15 21.294 22.626 32.836 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.606 21.650 31.785 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.811 21.472 33.337 1.00 0.00 H new ATOM 230 N LYS A 16 18.392 24.481 32.298 1.00 0.00 N ATOM 231 CA LYS A 16 17.479 25.581 31.953 1.00 0.00 C ATOM 232 C LYS A 16 17.200 25.667 30.444 1.00 0.00 C ATOM 233 O LYS A 16 18.034 25.219 29.653 1.00 0.00 O ATOM 234 CB LYS A 16 18.110 26.889 32.466 1.00 0.00 C ATOM 235 CG LYS A 16 17.626 27.231 33.885 1.00 0.00 C ATOM 236 CD LYS A 16 18.661 28.094 34.615 1.00 0.00 C ATOM 237 CE LYS A 16 18.058 28.930 35.741 1.00 0.00 C ATOM 238 NZ LYS A 16 17.487 30.189 35.215 1.00 0.00 N ATOM 0 H LYS A 16 19.289 24.826 32.640 1.00 0.00 H new ATOM 0 HA LYS A 16 16.513 25.402 32.424 1.00 0.00 H new ATOM 0 HB2 LYS A 16 19.196 26.795 32.464 1.00 0.00 H new ATOM 0 HB3 LYS A 16 17.859 27.705 31.789 1.00 0.00 H new ATOM 0 HG2 LYS A 16 16.675 27.761 33.833 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.449 26.313 34.446 1.00 0.00 H new ATOM 0 HD2 LYS A 16 19.438 27.449 35.026 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.144 28.757 33.897 1.00 0.00 H new ATOM 0 HE2 LYS A 16 17.281 28.358 36.249 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.824 29.155 36.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.083 30.741 35.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 18.235 30.743 34.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.741 29.970 34.525 1.00 0.00 H new ATOM 252 N PRO A 17 16.070 26.272 30.034 1.00 0.00 N ATOM 253 CA PRO A 17 15.750 26.480 28.627 1.00 0.00 C ATOM 254 C PRO A 17 16.702 27.496 27.982 1.00 0.00 C ATOM 255 O PRO A 17 17.003 28.545 28.557 1.00 0.00 O ATOM 256 CB PRO A 17 14.303 26.979 28.617 1.00 0.00 C ATOM 257 CG PRO A 17 14.135 27.659 29.970 1.00 0.00 C ATOM 258 CD PRO A 17 15.034 26.841 30.888 1.00 0.00 C ATOM 0 HA PRO A 17 15.864 25.566 28.045 1.00 0.00 H new ATOM 0 HB2 PRO A 17 14.127 27.675 27.797 1.00 0.00 H new ATOM 0 HB3 PRO A 17 13.598 26.156 28.494 1.00 0.00 H new ATOM 0 HG2 PRO A 17 14.441 28.705 29.935 1.00 0.00 H new ATOM 0 HG3 PRO A 17 13.097 27.641 30.303 1.00 0.00 H new ATOM 0 HD2 PRO A 17 15.470 27.467 31.666 1.00 0.00 H new ATOM 0 HD3 PRO A 17 14.468 26.056 31.390 1.00 0.00 H new