USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.205 X(o=-0.2,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 45 N LEU A 6 1.094 4.989 -8.167 1.00 0.00 N ATOM 46 CA LEU A 6 0.486 3.753 -7.693 1.00 0.00 C ATOM 47 C LEU A 6 0.788 2.616 -8.669 1.00 0.00 C ATOM 48 O LEU A 6 1.187 1.537 -8.240 1.00 0.00 O ATOM 49 CB LEU A 6 -1.033 3.921 -7.526 1.00 0.00 C ATOM 50 CG LEU A 6 -1.496 4.781 -6.334 1.00 0.00 C ATOM 51 CD1 LEU A 6 -0.995 4.243 -4.988 1.00 0.00 C ATOM 52 CD2 LEU A 6 -1.133 6.262 -6.478 1.00 0.00 C ATOM 0 HA LEU A 6 0.911 3.509 -6.719 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.432 4.360 -8.440 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.478 2.931 -7.428 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.583 4.708 -6.347 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.351 4.887 -4.184 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.373 3.232 -4.837 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.095 4.227 -4.985 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.488 6.810 -5.605 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.051 6.365 -6.556 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.602 6.666 -7.375 1.00 0.00 H new ATOM 64 N GLN A 7 0.560 2.859 -9.969 1.00 0.00 N ATOM 65 CA GLN A 7 0.577 1.873 -11.048 1.00 0.00 C ATOM 66 C GLN A 7 1.728 0.873 -10.950 1.00 0.00 C ATOM 67 O GLN A 7 1.470 -0.325 -10.907 1.00 0.00 O ATOM 68 CB GLN A 7 0.598 2.590 -12.404 1.00 0.00 C ATOM 69 CG GLN A 7 -0.766 3.193 -12.764 1.00 0.00 C ATOM 70 CD GLN A 7 -1.712 2.164 -13.386 1.00 0.00 C ATOM 71 OE1 GLN A 7 -1.694 1.981 -14.602 1.00 0.00 O ATOM 72 NE2 GLN A 7 -2.554 1.518 -12.568 1.00 0.00 N ATOM 0 H GLN A 7 0.349 3.798 -10.308 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.335 1.284 -10.949 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.348 3.380 -12.383 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.898 1.886 -13.180 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.225 3.609 -11.867 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.623 4.019 -13.461 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.533 1.702 -11.565 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.216 0.842 -12.948 1.00 0.00 H new ATOM 80 N TRP A 8 2.981 1.344 -10.917 1.00 0.00 N ATOM 81 CA TRP A 8 4.157 0.476 -10.866 1.00 0.00 C ATOM 82 C TRP A 8 4.044 -0.561 -9.739 1.00 0.00 C ATOM 83 O TRP A 8 4.335 -1.739 -9.941 1.00 0.00 O ATOM 84 CB TRP A 8 5.427 1.328 -10.715 1.00 0.00 C ATOM 85 CG TRP A 8 5.617 1.954 -9.367 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.065 3.114 -8.951 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.287 1.393 -8.197 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.328 3.304 -7.611 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.065 2.261 -7.089 1.00 0.00 C ATOM 90 CE3 TRP A 8 7.009 0.207 -7.947 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.531 1.964 -5.799 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.483 -0.101 -6.659 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.245 0.774 -5.586 1.00 0.00 C ATOM 0 H TRP A 8 3.205 2.339 -10.925 1.00 0.00 H new ATOM 0 HA TRP A 8 4.217 -0.079 -11.802 1.00 0.00 H new ATOM 0 HB2 TRP A 8 6.293 0.703 -10.933 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.407 2.118 -11.466 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.501 3.792 -9.575 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.017 4.113 -7.074 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.201 -0.477 -8.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.343 2.643 -4.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.033 -1.016 -6.494 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.611 0.532 -4.599 1.00 0.00 H new ATOM 104 N LEU A 9 3.601 -0.111 -8.559 1.00 0.00 N ATOM 105 CA LEU A 9 3.448 -0.917 -7.360 1.00 0.00 C ATOM 106 C LEU A 9 2.294 -1.894 -7.576 1.00 0.00 C ATOM 107 O LEU A 9 2.455 -3.102 -7.430 1.00 0.00 O ATOM 108 CB LEU A 9 3.194 0.026 -6.165 1.00 0.00 C ATOM 109 CG LEU A 9 3.780 -0.468 -4.833 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.657 0.640 -3.781 1.00 0.00 C ATOM 111 CD2 LEU A 9 3.059 -1.713 -4.319 1.00 0.00 C ATOM 0 H LEU A 9 3.331 0.862 -8.416 1.00 0.00 H new ATOM 0 HA LEU A 9 4.346 -1.497 -7.148 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.616 1.005 -6.393 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.119 0.162 -6.047 1.00 0.00 H new ATOM 0 HG LEU A 9 4.825 -0.725 -5.008 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.072 0.292 -2.835 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.205 1.521 -4.115 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.606 0.896 -3.644 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.505 -2.028 -3.376 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.005 -1.485 -4.163 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.152 -2.516 -5.051 1.00 0.00 H new ATOM 123 N ALA A 10 1.129 -1.350 -7.937 1.00 0.00 N ATOM 124 CA ALA A 10 -0.137 -2.055 -8.015 1.00 0.00 C ATOM 125 C ALA A 10 -0.120 -3.179 -9.056 1.00 0.00 C ATOM 126 O ALA A 10 -0.596 -4.279 -8.782 1.00 0.00 O ATOM 127 CB ALA A 10 -1.232 -1.019 -8.284 1.00 0.00 C ATOM 0 H ALA A 10 1.047 -0.366 -8.192 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.336 -2.561 -7.070 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.198 -1.519 -8.348 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.253 -0.292 -7.472 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.025 -0.507 -9.224 1.00 0.00 H new ATOM 133 N GLU A 11 0.443 -2.912 -10.240 1.00 0.00 N ATOM 134 CA GLU A 11 0.622 -3.892 -11.302 1.00 0.00 C ATOM 135 C GLU A 11 1.390 -5.109 -10.785 1.00 0.00 C ATOM 136 O GLU A 11 0.906 -6.233 -10.896 1.00 0.00 O ATOM 137 CB GLU A 11 1.373 -3.255 -12.479 1.00 0.00 C ATOM 138 CG GLU A 11 0.490 -2.274 -13.258 1.00 0.00 C ATOM 139 CD GLU A 11 1.302 -1.527 -14.310 1.00 0.00 C ATOM 140 OE1 GLU A 11 1.951 -0.528 -13.928 1.00 0.00 O ATOM 141 OE2 GLU A 11 1.266 -1.970 -15.478 1.00 0.00 O ATOM 0 H GLU A 11 0.793 -1.986 -10.486 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.360 -4.222 -11.642 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.255 -2.733 -12.107 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.726 -4.038 -13.151 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.325 -2.815 -13.739 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.037 -1.561 -12.569 1.00 0.00 H new ATOM 148 N LYS A 12 2.586 -4.884 -10.230 1.00 0.00 N ATOM 149 CA LYS A 12 3.456 -5.949 -9.754 1.00 0.00 C ATOM 150 C LYS A 12 2.831 -6.709 -8.581 1.00 0.00 C ATOM 151 O LYS A 12 2.717 -7.933 -8.631 1.00 0.00 O ATOM 152 CB LYS A 12 4.816 -5.369 -9.347 1.00 0.00 C ATOM 153 CG LYS A 12 5.663 -4.972 -10.561 1.00 0.00 C ATOM 154 CD LYS A 12 7.098 -4.628 -10.140 1.00 0.00 C ATOM 155 CE LYS A 12 7.196 -3.280 -9.419 1.00 0.00 C ATOM 156 NZ LYS A 12 8.581 -3.000 -9.003 1.00 0.00 N ATOM 0 H LYS A 12 2.974 -3.950 -10.101 1.00 0.00 H new ATOM 0 HA LYS A 12 3.594 -6.659 -10.569 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.662 -4.496 -8.713 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.359 -6.103 -8.752 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.678 -5.789 -11.282 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.211 -4.115 -11.060 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.479 -5.413 -9.487 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.737 -4.610 -11.023 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.843 -2.486 -10.077 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.544 -3.283 -8.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.619 -2.081 -8.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.907 -3.747 -8.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.197 -2.974 -9.841 1.00 0.00 H new ATOM 170 N TYR A 13 2.473 -5.989 -7.513 1.00 0.00 N ATOM 171 CA TYR A 13 2.062 -6.575 -6.247 1.00 0.00 C ATOM 172 C TYR A 13 0.607 -7.036 -6.305 1.00 0.00 C ATOM 173 O TYR A 13 0.333 -8.220 -6.114 1.00 0.00 O ATOM 174 CB TYR A 13 2.277 -5.574 -5.101 1.00 0.00 C ATOM 175 CG TYR A 13 3.719 -5.400 -4.648 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.674 -4.789 -5.485 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.094 -5.794 -3.348 1.00 0.00 C ATOM 178 CE1 TYR A 13 5.980 -4.556 -5.022 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.405 -5.576 -2.891 1.00 0.00 C ATOM 180 CZ TYR A 13 6.348 -4.953 -3.726 1.00 0.00 C ATOM 181 OH TYR A 13 7.618 -4.732 -3.282 1.00 0.00 O ATOM 0 H TYR A 13 2.463 -4.969 -7.510 1.00 0.00 H new ATOM 0 HA TYR A 13 2.680 -7.452 -6.057 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.892 -4.603 -5.413 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.681 -5.893 -4.246 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.400 -4.498 -6.488 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.370 -6.266 -2.700 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.701 -4.071 -5.663 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.688 -5.888 -1.897 1.00 0.00 H new ATOM 0 HH TYR A 13 7.706 -5.065 -2.365 1.00 0.00 H new ATOM 191 N PHE A 14 -0.330 -6.107 -6.535 1.00 0.00 N ATOM 192 CA PHE A 14 -1.755 -6.386 -6.396 1.00 0.00 C ATOM 193 C PHE A 14 -2.213 -7.327 -7.512 1.00 0.00 C ATOM 194 O PHE A 14 -2.899 -8.309 -7.233 1.00 0.00 O ATOM 195 CB PHE A 14 -2.585 -5.093 -6.341 1.00 0.00 C ATOM 196 CG PHE A 14 -2.122 -3.999 -5.384 1.00 0.00 C ATOM 197 CD1 PHE A 14 -1.202 -4.253 -4.345 1.00 0.00 C ATOM 198 CD2 PHE A 14 -2.585 -2.685 -5.584 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.645 -3.187 -3.617 1.00 0.00 C ATOM 200 CE2 PHE A 14 -2.035 -1.619 -4.850 1.00 0.00 C ATOM 201 CZ PHE A 14 -1.053 -1.868 -3.877 1.00 0.00 C ATOM 0 H PHE A 14 -0.119 -5.151 -6.820 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.921 -6.890 -5.444 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.616 -4.670 -7.345 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.608 -5.361 -6.076 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.925 -5.270 -4.108 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.366 -2.494 -6.305 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.097 -3.382 -2.857 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.368 -0.608 -5.035 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.613 -1.047 -3.330 1.00 0.00 H new ATOM 211 N GLN A 15 -1.790 -7.061 -8.757 1.00 0.00 N ATOM 212 CA GLN A 15 -1.956 -7.989 -9.873 1.00 0.00 C ATOM 213 C GLN A 15 -0.643 -8.757 -10.083 1.00 0.00 C ATOM 214 O GLN A 15 -0.218 -8.983 -11.214 1.00 0.00 O ATOM 215 CB GLN A 15 -2.406 -7.245 -11.144 1.00 0.00 C ATOM 216 CG GLN A 15 -3.857 -6.747 -11.074 1.00 0.00 C ATOM 217 CD GLN A 15 -4.014 -5.470 -10.256 1.00 0.00 C ATOM 218 OE1 GLN A 15 -4.402 -5.524 -9.090 1.00 0.00 O ATOM 219 NE2 GLN A 15 -3.735 -4.321 -10.884 1.00 0.00 N ATOM 0 H GLN A 15 -1.322 -6.192 -9.013 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.742 -8.708 -9.643 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.745 -6.395 -11.312 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.298 -7.908 -12.002 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.223 -6.570 -12.085 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.482 -7.528 -10.641 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.416 -4.334 -11.853 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.841 -3.433 -10.394 1.00 0.00 H new