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+ -176:sc= 0 (180deg=-0.0303) USER MOD ----------------------------------------------------------------- ATOM 91 N SER A 7 30.312 20.045 22.350 1.00 0.00 N ATOM 92 CA SER A 7 31.437 19.537 23.157 1.00 0.00 C ATOM 93 C SER A 7 31.555 20.285 24.504 1.00 0.00 C ATOM 94 O SER A 7 32.629 20.385 25.105 1.00 0.00 O ATOM 95 CB SER A 7 32.718 19.623 22.308 1.00 0.00 C ATOM 96 OG SER A 7 33.682 18.661 22.703 1.00 0.00 O ATOM 0 HA SER A 7 31.265 18.494 23.425 1.00 0.00 H new ATOM 0 HB2 SER A 7 32.467 19.475 21.258 1.00 0.00 H new ATOM 0 HB3 SER A 7 33.145 20.622 22.396 1.00 0.00 H new ATOM 0 HG SER A 7 34.479 18.747 22.140 1.00 0.00 H new ATOM 102 N ILE A 8 30.435 20.845 24.982 1.00 0.00 N ATOM 103 CA ILE A 8 30.314 21.630 26.224 1.00 0.00 C ATOM 104 C ILE A 8 29.836 20.718 27.378 1.00 0.00 C ATOM 105 O ILE A 8 28.889 19.947 27.168 1.00 0.00 O ATOM 106 CB ILE A 8 29.339 22.821 26.012 1.00 0.00 C ATOM 107 CG1 ILE A 8 29.678 23.605 24.719 1.00 0.00 C ATOM 108 CG2 ILE A 8 29.363 23.765 27.229 1.00 0.00 C ATOM 109 CD1 ILE A 8 28.830 24.857 24.452 1.00 0.00 C ATOM 0 H ILE A 8 29.545 20.760 24.491 1.00 0.00 H new ATOM 0 HA ILE A 8 31.290 22.036 26.490 1.00 0.00 H new ATOM 0 HB ILE A 8 28.335 22.411 25.905 1.00 0.00 H new ATOM 0 HG12 ILE A 8 30.726 23.902 24.761 1.00 0.00 H new ATOM 0 HG13 ILE A 8 29.572 22.930 23.870 1.00 0.00 H new ATOM 0 HG21 ILE A 8 28.674 24.593 27.061 1.00 0.00 H new ATOM 0 HG22 ILE A 8 29.061 23.216 28.121 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.371 24.155 27.367 1.00 0.00 H new ATOM 0 HD11 ILE A 8 29.154 25.325 23.522 1.00 0.00 H new ATOM 0 HD12 ILE A 8 27.780 24.575 24.369 1.00 0.00 H new ATOM 0 HD13 ILE A 8 28.952 25.562 25.275 1.00 0.00 H new ATOM 121 N PRO A 9 30.446 20.763 28.583 1.00 0.00 N ATOM 122 CA PRO A 9 30.005 20.001 29.763 1.00 0.00 C ATOM 123 C PRO A 9 28.660 20.513 30.331 1.00 0.00 C ATOM 124 O PRO A 9 28.241 21.613 29.972 1.00 0.00 O ATOM 125 CB PRO A 9 31.149 20.154 30.777 1.00 0.00 C ATOM 126 CG PRO A 9 31.760 21.507 30.435 1.00 0.00 C ATOM 127 CD PRO A 9 31.618 21.561 28.917 1.00 0.00 C ATOM 0 HA PRO A 9 29.813 18.957 29.515 1.00 0.00 H new ATOM 0 HB2 PRO A 9 30.780 20.129 31.802 1.00 0.00 H new ATOM 0 HB3 PRO A 9 31.879 19.350 30.681 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.230 22.326 30.921 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.802 21.572 30.747 1.00 0.00 H new ATOM 0 HD2 PRO A 9 31.498 22.589 28.575 1.00 0.00 H new ATOM 0 HD3 PRO A 9 32.509 21.165 28.430 1.00 0.00 H new ATOM 135 N PRO A 10 27.973 19.766 31.222 1.00 0.00 N ATOM 136 CA PRO A 10 26.645 20.110 31.758 1.00 0.00 C ATOM 137 C PRO A 10 26.679 21.254 32.795 1.00 0.00 C ATOM 138 O PRO A 10 26.397 21.074 33.983 1.00 0.00 O ATOM 139 CB PRO A 10 26.082 18.794 32.308 1.00 0.00 C ATOM 140 CG PRO A 10 27.342 18.078 32.782 1.00 0.00 C ATOM 141 CD PRO A 10 28.358 18.444 31.703 1.00 0.00 C ATOM 0 HA PRO A 10 25.997 20.519 30.982 1.00 0.00 H new ATOM 0 HB2 PRO A 10 25.378 18.961 33.123 1.00 0.00 H new ATOM 0 HB3 PRO A 10 25.554 18.225 31.542 1.00 0.00 H new ATOM 0 HG2 PRO A 10 27.656 18.420 33.768 1.00 0.00 H new ATOM 0 HG3 PRO A 10 27.194 17.000 32.851 1.00 0.00 H new ATOM 0 HD2 PRO A 10 29.370 18.455 32.107 1.00 0.00 H new ATOM 0 HD3 PRO A 10 28.347 17.715 30.893 1.00 0.00 H new ATOM 149 N GLU A 11 27.054 22.451 32.343 1.00 0.00 N ATOM 150 CA GLU A 11 27.176 23.681 33.140 1.00 0.00 C ATOM 151 C GLU A 11 26.566 24.915 32.442 1.00 0.00 C ATOM 152 O GLU A 11 26.859 26.057 32.810 1.00 0.00 O ATOM 153 CB GLU A 11 28.650 23.896 33.540 1.00 0.00 C ATOM 154 CG GLU A 11 29.035 22.972 34.701 1.00 0.00 C ATOM 155 CD GLU A 11 30.418 23.254 35.288 1.00 0.00 C ATOM 156 OE1 GLU A 11 30.798 24.443 35.470 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.116 22.281 35.648 1.00 0.00 O ATOM 0 H GLU A 11 27.294 22.601 31.363 1.00 0.00 H new ATOM 0 HA GLU A 11 26.586 23.554 34.048 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.297 23.702 32.684 1.00 0.00 H new ATOM 0 HB3 GLU A 11 28.806 24.935 33.828 1.00 0.00 H new ATOM 0 HG2 GLU A 11 28.290 23.068 35.491 1.00 0.00 H new ATOM 0 HG3 GLU A 11 29.002 21.939 34.356 1.00 0.00 H new ATOM 164 N PHE A 12 25.687 24.698 31.456 1.00 0.00 N ATOM 165 CA PHE A 12 25.035 25.758 30.668 1.00 0.00 C ATOM 166 C PHE A 12 23.524 25.883 30.922 1.00 0.00 C ATOM 167 O PHE A 12 22.981 26.967 30.711 1.00 0.00 O ATOM 168 CB PHE A 12 25.334 25.565 29.170 1.00 0.00 C ATOM 169 CG PHE A 12 24.915 24.218 28.612 1.00 0.00 C ATOM 170 CD1 PHE A 12 23.597 23.997 28.171 1.00 0.00 C ATOM 171 CD2 PHE A 12 25.842 23.162 28.584 1.00 0.00 C ATOM 172 CE1 PHE A 12 23.205 22.718 27.735 1.00 0.00 C ATOM 173 CE2 PHE A 12 25.450 21.880 28.160 1.00 0.00 C ATOM 174 CZ PHE A 12 24.128 21.658 27.738 1.00 0.00 C ATOM 0 H PHE A 12 25.401 23.760 31.175 1.00 0.00 H new ATOM 0 HA PHE A 12 25.463 26.702 31.005 1.00 0.00 H new ATOM 0 HB2 PHE A 12 24.828 26.350 28.608 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.404 25.695 29.007 1.00 0.00 H new ATOM 0 HD1 PHE A 12 22.886 24.810 28.167 1.00 0.00 H new ATOM 0 HD2 PHE A 12 26.863 23.337 28.890 1.00 0.00 H new ATOM 0 HE1 PHE A 12 22.193 22.550 27.397 1.00 0.00 H new ATOM 0 HE2 PHE A 12 26.163 21.068 28.159 1.00 0.00 H new ATOM 0 HZ PHE A 12 23.822 20.674 27.416 1.00 0.00 H new ATOM 184 N LEU A 13 22.848 24.827 31.400 1.00 0.00 N ATOM 185 CA LEU A 13 21.421 24.840 31.754 1.00 0.00 C ATOM 186 C LEU A 13 21.115 23.860 32.901 1.00 0.00 C ATOM 187 O LEU A 13 21.234 22.643 32.741 1.00 0.00 O ATOM 188 CB LEU A 13 20.558 24.499 30.514 1.00 0.00 C ATOM 189 CG LEU A 13 20.043 25.720 29.732 1.00 0.00 C ATOM 190 CD1 LEU A 13 19.388 25.260 28.435 1.00 0.00 C ATOM 191 CD2 LEU A 13 19.000 26.496 30.541 1.00 0.00 C ATOM 0 H LEU A 13 23.289 23.920 31.554 1.00 0.00 H new ATOM 0 HA LEU A 13 21.172 25.844 32.098 1.00 0.00 H new ATOM 0 HB2 LEU A 13 21.145 23.875 29.840 1.00 0.00 H new ATOM 0 HB3 LEU A 13 19.703 23.904 30.836 1.00 0.00 H new ATOM 0 HG LEU A 13 20.896 26.367 29.528 1.00 0.00 H new ATOM 0 HD11 LEU A 13 19.024 26.127 27.884 1.00 0.00 H new ATOM 0 HD12 LEU A 13 20.118 24.724 27.829 1.00 0.00 H new ATOM 0 HD13 LEU A 13 18.552 24.599 28.664 1.00 0.00 H new ATOM 0 HD21 LEU A 13 18.655 27.353 29.963 1.00 0.00 H new ATOM 0 HD22 LEU A 13 18.155 25.845 30.765 1.00 0.00 H new ATOM 0 HD23 LEU A 13 19.447 26.843 31.473 1.00 0.00 H new ATOM 203 N PHE A 14 20.624 24.381 34.028 1.00 0.00 N ATOM 204 CA PHE A 14 20.284 23.608 35.233 1.00 0.00 C ATOM 205 C PHE A 14 18.760 23.442 35.402 1.00 0.00 C ATOM 206 O PHE A 14 18.227 23.500 36.512 1.00 0.00 O ATOM 207 CB PHE A 14 20.969 24.261 36.442 1.00 0.00 C ATOM 208 CG PHE A 14 22.472 24.403 36.322 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.285 23.256 36.255 1.00 0.00 C ATOM 210 CD2 PHE A 14 23.065 25.680 36.282 1.00 0.00 C ATOM 211 CE1 PHE A 14 24.681 23.387 36.147 1.00 0.00 C ATOM 212 CE2 PHE A 14 24.461 25.810 36.183 1.00 0.00 C ATOM 213 CZ PHE A 14 25.270 24.664 36.122 1.00 0.00 C ATOM 0 H PHE A 14 20.446 25.380 34.134 1.00 0.00 H new ATOM 0 HA PHE A 14 20.660 22.589 35.139 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.536 25.249 36.597 1.00 0.00 H new ATOM 0 HB3 PHE A 14 20.744 23.672 37.331 1.00 0.00 H new ATOM 0 HD1 PHE A 14 22.836 22.274 36.287 1.00 0.00 H new ATOM 0 HD2 PHE A 14 22.445 26.563 36.328 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.302 22.506 36.083 1.00 0.00 H new ATOM 0 HE2 PHE A 14 24.911 26.791 36.154 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.343 24.763 36.056 1.00 0.00 H new ATOM 223 N GLY A 15 18.031 23.310 34.286 1.00 0.00 N ATOM 224 CA GLY A 15 16.566 23.198 34.264 1.00 0.00 C ATOM 225 C GLY A 15 15.825 24.539 34.249 1.00 0.00 C ATOM 226 O GLY A 15 14.635 24.600 34.570 1.00 0.00 O ATOM 0 H GLY A 15 18.450 23.277 33.357 1.00 0.00 H new ATOM 0 HA2 GLY A 15 16.272 22.625 33.385 1.00 0.00 H new ATOM 0 HA3 GLY A 15 16.245 22.630 35.137 1.00 0.00 H new ATOM 230 N LYS A 16 16.518 25.643 33.939 1.00 0.00 N ATOM 231 CA LYS A 16 15.970 27.007 33.991 1.00 0.00 C ATOM 232 C LYS A 16 15.276 27.412 32.676 1.00 0.00 C ATOM 233 O LYS A 16 15.568 26.828 31.623 1.00 0.00 O ATOM 234 CB LYS A 16 17.086 27.999 34.383 1.00 0.00 C ATOM 235 CG LYS A 16 17.265 28.127 35.908 1.00 0.00 C ATOM 236 CD LYS A 16 17.962 26.923 36.558 1.00 0.00 C ATOM 237 CE LYS A 16 18.002 27.066 38.081 1.00 0.00 C ATOM 238 NZ LYS A 16 18.925 26.089 38.707 1.00 0.00 N ATOM 0 H LYS A 16 17.493 25.614 33.640 1.00 0.00 H new ATOM 0 HA LYS A 16 15.193 27.033 34.755 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.027 27.675 33.938 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.857 28.979 33.965 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.842 29.027 36.122 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.286 28.259 36.369 1.00 0.00 H new ATOM 0 HD2 LYS A 16 17.437 26.006 36.289 1.00 0.00 H new ATOM 0 HD3 LYS A 16 18.977 26.834 36.171 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.313 28.077 38.342 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.999 26.927 38.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.871 26.174 39.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 18.654 25.125 38.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 19.898 26.281 38.394 1.00 0.00 H new ATOM 252 N PRO A 17 14.366 28.405 32.724 1.00 0.00 N ATOM 253 CA PRO A 17 13.662 28.915 31.548 1.00 0.00 C ATOM 254 C PRO A 17 14.598 29.668 30.594 1.00 0.00 C ATOM 255 O PRO A 17 15.723 30.036 30.955 1.00 0.00 O ATOM 256 CB PRO A 17 12.565 29.832 32.101 1.00 0.00 C ATOM 257 CG PRO A 17 13.143 30.327 33.422 1.00 0.00 C ATOM 258 CD PRO A 17 13.927 29.120 33.918 1.00 0.00 C ATOM 0 HA PRO A 17 13.249 28.102 30.951 1.00 0.00 H new ATOM 0 HB2 PRO A 17 12.353 30.658 31.422 1.00 0.00 H new ATOM 0 HB3 PRO A 17 11.629 29.293 32.250 1.00 0.00 H new ATOM 0 HG2 PRO A 17 13.785 31.197 33.282 1.00 0.00 H new ATOM 0 HG3 PRO A 17 12.360 30.617 34.123 1.00 0.00 H new ATOM 0 HD2 PRO A 17 14.780 29.430 34.522 1.00 0.00 H new ATOM 0 HD3 PRO A 17 13.305 28.483 34.547 1.00 0.00 H new