USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, 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 GLN : amide:sc= 0.0396 X(o=0.04,f=-0.03) USER MOD Single : A 12 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0456) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.482 X(o=-0.48,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 45 N LEU A 6 1.220 4.630 -7.987 1.00 0.00 N ATOM 46 CA LEU A 6 0.489 3.416 -7.648 1.00 0.00 C ATOM 47 C LEU A 6 0.416 2.467 -8.846 1.00 0.00 C ATOM 48 O LEU A 6 0.172 1.280 -8.652 1.00 0.00 O ATOM 49 CB LEU A 6 -0.926 3.769 -7.157 1.00 0.00 C ATOM 50 CG LEU A 6 -1.028 4.277 -5.706 1.00 0.00 C ATOM 51 CD1 LEU A 6 -0.654 3.198 -4.681 1.00 0.00 C ATOM 52 CD2 LEU A 6 -0.218 5.552 -5.446 1.00 0.00 C ATOM 0 HA LEU A 6 1.025 2.907 -6.847 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.339 4.531 -7.818 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.555 2.885 -7.257 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.080 4.529 -5.575 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.742 3.606 -3.674 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.326 2.347 -4.787 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.372 2.874 -4.852 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.336 5.852 -4.405 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.835 5.362 -5.652 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.576 6.350 -6.097 1.00 0.00 H new ATOM 64 N GLN A 7 0.609 2.973 -10.072 1.00 0.00 N ATOM 65 CA GLN A 7 0.508 2.189 -11.296 1.00 0.00 C ATOM 66 C GLN A 7 1.463 0.993 -11.262 1.00 0.00 C ATOM 67 O GLN A 7 1.011 -0.151 -11.306 1.00 0.00 O ATOM 68 CB GLN A 7 0.758 3.108 -12.503 1.00 0.00 C ATOM 69 CG GLN A 7 0.772 2.379 -13.854 1.00 0.00 C ATOM 70 CD GLN A 7 -0.510 1.591 -14.116 1.00 0.00 C ATOM 71 OE1 GLN A 7 -1.508 2.157 -14.557 1.00 0.00 O ATOM 72 NE2 GLN A 7 -0.466 0.282 -13.845 1.00 0.00 N ATOM 0 H GLN A 7 0.842 3.952 -10.236 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.496 1.773 -11.387 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.013 3.878 -12.526 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.712 3.617 -12.367 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.915 3.107 -14.653 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.624 1.699 -13.886 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.390 -0.135 -13.480 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.289 -0.300 -14.003 1.00 0.00 H new ATOM 80 N TRP A 8 2.774 1.251 -11.175 1.00 0.00 N ATOM 81 CA TRP A 8 3.785 0.201 -11.137 1.00 0.00 C ATOM 82 C TRP A 8 3.581 -0.714 -9.926 1.00 0.00 C ATOM 83 O TRP A 8 3.791 -1.919 -10.018 1.00 0.00 O ATOM 84 CB TRP A 8 5.199 0.807 -11.129 1.00 0.00 C ATOM 85 CG TRP A 8 5.672 1.352 -9.812 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.558 2.633 -9.398 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.248 0.622 -8.684 1.00 0.00 C ATOM 88 NE1 TRP A 8 6.017 2.750 -8.103 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.436 1.534 -7.606 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.582 -0.729 -8.442 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.933 1.132 -6.357 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.043 -1.151 -7.181 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.239 -0.221 -6.146 1.00 0.00 C ATOM 0 H TRP A 8 3.158 2.195 -11.129 1.00 0.00 H new ATOM 0 HA TRP A 8 3.677 -0.403 -12.038 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.903 0.042 -11.458 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.233 1.610 -11.866 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.166 3.445 -9.993 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.043 3.625 -7.579 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.482 -1.451 -9.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.078 1.855 -5.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.248 -2.197 -7.008 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.624 -0.547 -5.191 1.00 0.00 H new ATOM 104 N LEU A 9 3.205 -0.122 -8.786 1.00 0.00 N ATOM 105 CA LEU A 9 3.150 -0.783 -7.493 1.00 0.00 C ATOM 106 C LEU A 9 2.025 -1.819 -7.488 1.00 0.00 C ATOM 107 O LEU A 9 2.246 -2.975 -7.132 1.00 0.00 O ATOM 108 CB LEU A 9 3.021 0.303 -6.408 1.00 0.00 C ATOM 109 CG LEU A 9 3.567 -0.117 -5.034 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.923 1.127 -4.210 1.00 0.00 C ATOM 111 CD2 LEU A 9 2.548 -0.937 -4.243 1.00 0.00 C ATOM 0 H LEU A 9 2.924 0.858 -8.745 1.00 0.00 H new ATOM 0 HA LEU A 9 4.060 -1.345 -7.281 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.549 1.197 -6.739 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.970 0.574 -6.303 1.00 0.00 H new ATOM 0 HG LEU A 9 4.450 -0.730 -5.214 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.309 0.821 -3.238 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.682 1.707 -4.736 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.031 1.738 -4.070 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.974 -1.214 -3.278 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.647 -0.344 -4.086 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.296 -1.839 -4.800 1.00 0.00 H new ATOM 123 N ALA A 10 0.832 -1.414 -7.934 1.00 0.00 N ATOM 124 CA ALA A 10 -0.310 -2.297 -8.104 1.00 0.00 C ATOM 125 C ALA A 10 -0.026 -3.364 -9.161 1.00 0.00 C ATOM 126 O ALA A 10 -0.321 -4.535 -8.940 1.00 0.00 O ATOM 127 CB ALA A 10 -1.551 -1.480 -8.472 1.00 0.00 C ATOM 0 H ALA A 10 0.637 -0.446 -8.189 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.496 -2.810 -7.160 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.403 -2.149 -8.598 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.765 -0.765 -7.677 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.370 -0.943 -9.403 1.00 0.00 H new ATOM 133 N GLU A 11 0.556 -2.969 -10.300 1.00 0.00 N ATOM 134 CA GLU A 11 0.910 -3.893 -11.370 1.00 0.00 C ATOM 135 C GLU A 11 1.864 -4.982 -10.868 1.00 0.00 C ATOM 136 O GLU A 11 1.701 -6.151 -11.215 1.00 0.00 O ATOM 137 CB GLU A 11 1.490 -3.103 -12.549 1.00 0.00 C ATOM 138 CG GLU A 11 1.675 -3.974 -13.795 1.00 0.00 C ATOM 139 CD GLU A 11 2.162 -3.139 -14.975 1.00 0.00 C ATOM 140 OE1 GLU A 11 1.316 -2.425 -15.555 1.00 0.00 O ATOM 141 OE2 GLU A 11 3.375 -3.222 -15.272 1.00 0.00 O ATOM 0 H GLU A 11 0.793 -1.997 -10.500 1.00 0.00 H new ATOM 0 HA GLU A 11 0.015 -4.411 -11.716 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.829 -2.269 -12.786 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.451 -2.676 -12.260 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.392 -4.768 -13.586 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.731 -4.456 -14.050 1.00 0.00 H new ATOM 148 N LYS A 12 2.839 -4.597 -10.037 1.00 0.00 N ATOM 149 CA LYS A 12 3.815 -5.496 -9.446 1.00 0.00 C ATOM 150 C LYS A 12 3.149 -6.439 -8.441 1.00 0.00 C ATOM 151 O LYS A 12 3.177 -7.654 -8.629 1.00 0.00 O ATOM 152 CB LYS A 12 4.934 -4.662 -8.798 1.00 0.00 C ATOM 153 CG LYS A 12 5.984 -5.490 -8.042 1.00 0.00 C ATOM 154 CD LYS A 12 6.704 -6.544 -8.895 1.00 0.00 C ATOM 155 CE LYS A 12 7.400 -5.963 -10.132 1.00 0.00 C ATOM 156 NZ LYS A 12 8.322 -4.867 -9.786 1.00 0.00 N ATOM 0 H LYS A 12 2.967 -3.625 -9.755 1.00 0.00 H new ATOM 0 HA LYS A 12 4.254 -6.125 -10.221 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.435 -4.083 -9.574 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.485 -3.948 -8.107 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.727 -4.813 -7.622 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.498 -5.990 -7.204 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.444 -7.054 -8.278 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.982 -7.296 -9.214 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.952 -6.753 -10.641 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.649 -5.597 -10.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.857 -4.584 -10.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.778 -4.054 -9.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.982 -5.188 -9.050 1.00 0.00 H new ATOM 170 N TYR A 13 2.590 -5.881 -7.360 1.00 0.00 N ATOM 171 CA TYR A 13 2.115 -6.644 -6.214 1.00 0.00 C ATOM 172 C TYR A 13 0.617 -6.933 -6.298 1.00 0.00 C ATOM 173 O TYR A 13 0.214 -8.095 -6.269 1.00 0.00 O ATOM 174 CB TYR A 13 2.451 -5.887 -4.923 1.00 0.00 C ATOM 175 CG TYR A 13 3.929 -5.598 -4.735 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.831 -6.653 -4.503 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.409 -4.278 -4.816 1.00 0.00 C ATOM 178 CE1 TYR A 13 6.202 -6.385 -4.340 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.779 -4.011 -4.664 1.00 0.00 C ATOM 180 CZ TYR A 13 6.677 -5.064 -4.423 1.00 0.00 C ATOM 181 OH TYR A 13 8.007 -4.800 -4.270 1.00 0.00 O ATOM 0 H TYR A 13 2.456 -4.875 -7.262 1.00 0.00 H new ATOM 0 HA TYR A 13 2.622 -7.609 -6.214 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.905 -4.944 -4.916 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.095 -6.468 -4.072 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.470 -7.670 -4.450 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.720 -3.466 -4.996 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.891 -7.195 -4.151 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.142 -2.996 -4.732 1.00 0.00 H new ATOM 0 HH TYR A 13 8.161 -3.836 -4.358 1.00 0.00 H new ATOM 191 N PHE A 14 -0.207 -5.880 -6.360 1.00 0.00 N ATOM 192 CA PHE A 14 -1.656 -5.983 -6.223 1.00 0.00 C ATOM 193 C PHE A 14 -2.303 -6.356 -7.559 1.00 0.00 C ATOM 194 O PHE A 14 -3.083 -5.586 -8.119 1.00 0.00 O ATOM 195 CB PHE A 14 -2.229 -4.680 -5.636 1.00 0.00 C ATOM 196 CG PHE A 14 -1.450 -4.064 -4.484 1.00 0.00 C ATOM 197 CD1 PHE A 14 -0.807 -4.874 -3.526 1.00 0.00 C ATOM 198 CD2 PHE A 14 -1.347 -2.663 -4.387 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.005 -4.290 -2.530 1.00 0.00 C ATOM 200 CE2 PHE A 14 -0.583 -2.078 -3.364 1.00 0.00 C ATOM 201 CZ PHE A 14 0.107 -2.891 -2.449 1.00 0.00 C ATOM 0 H PHE A 14 0.121 -4.926 -6.508 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.892 -6.786 -5.525 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.296 -3.944 -6.437 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.246 -4.875 -5.296 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.931 -5.946 -3.557 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.858 -2.036 -5.102 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.525 -4.916 -1.827 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.526 -1.003 -3.281 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.723 -2.442 -1.684 1.00 0.00 H new ATOM 211 N GLN A 15 -1.970 -7.550 -8.059 1.00 0.00 N ATOM 212 CA GLN A 15 -2.468 -8.078 -9.319 1.00 0.00 C ATOM 213 C GLN A 15 -2.752 -9.573 -9.170 1.00 0.00 C ATOM 214 O GLN A 15 -3.860 -10.026 -9.448 1.00 0.00 O ATOM 215 CB GLN A 15 -1.444 -7.796 -10.429 1.00 0.00 C ATOM 216 CG GLN A 15 -2.057 -7.956 -11.826 1.00 0.00 C ATOM 217 CD GLN A 15 -3.096 -6.874 -12.118 1.00 0.00 C ATOM 218 OE1 GLN A 15 -4.278 -7.168 -12.287 1.00 0.00 O ATOM 219 NE2 GLN A 15 -2.636 -5.621 -12.169 1.00 0.00 N ATOM 0 H GLN A 15 -1.331 -8.186 -7.582 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.403 -7.589 -9.593 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.056 -6.784 -10.316 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.598 -8.475 -10.324 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.267 -7.913 -12.576 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.522 -8.938 -11.908 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.644 -5.435 -12.021 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.277 -4.850 -12.356 1.00 0.00 H new