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 Set 1.1: A 12 LYS NZ :NH3+ -170:sc= 0.0616 (180deg=0) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0.0609 USER MOD Single : A 7 GLN : amide:sc= -0.475 X(o=-0.47,f=-0.39) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LEU A 6 1.160 4.784 -7.923 1.00 0.00 N ATOM 46 CA LEU A 6 0.811 3.424 -7.536 1.00 0.00 C ATOM 47 C LEU A 6 0.571 2.521 -8.753 1.00 0.00 C ATOM 48 O LEU A 6 0.114 1.396 -8.579 1.00 0.00 O ATOM 49 CB LEU A 6 -0.433 3.441 -6.631 1.00 0.00 C ATOM 50 CG LEU A 6 -0.310 4.308 -5.364 1.00 0.00 C ATOM 51 CD1 LEU A 6 -1.622 4.242 -4.572 1.00 0.00 C ATOM 52 CD2 LEU A 6 0.843 3.869 -4.455 1.00 0.00 C ATOM 0 HA LEU A 6 1.656 3.009 -6.987 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.282 3.797 -7.214 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.659 2.418 -6.331 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.101 5.327 -5.691 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.537 4.855 -3.675 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.439 4.615 -5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.824 3.209 -4.288 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.882 4.515 -3.578 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.685 2.838 -4.139 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.784 3.941 -5.000 1.00 0.00 H new ATOM 64 N GLN A 7 0.863 2.981 -9.977 1.00 0.00 N ATOM 65 CA GLN A 7 0.659 2.191 -11.185 1.00 0.00 C ATOM 66 C GLN A 7 1.589 0.980 -11.212 1.00 0.00 C ATOM 67 O GLN A 7 1.114 -0.155 -11.219 1.00 0.00 O ATOM 68 CB GLN A 7 0.844 3.067 -12.434 1.00 0.00 C ATOM 69 CG GLN A 7 -0.376 3.967 -12.688 1.00 0.00 C ATOM 70 CD GLN A 7 -1.667 3.162 -12.855 1.00 0.00 C ATOM 71 OE1 GLN A 7 -2.666 3.455 -12.202 1.00 0.00 O ATOM 72 NE2 GLN A 7 -1.624 2.113 -13.688 1.00 0.00 N ATOM 0 H GLN A 7 1.246 3.910 -10.151 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.364 1.816 -11.183 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.733 3.686 -12.315 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.013 2.430 -13.302 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.490 4.664 -11.858 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.204 4.564 -13.584 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.771 1.910 -14.209 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.444 1.518 -13.801 1.00 0.00 H new ATOM 80 N TRP A 8 2.906 1.219 -11.214 1.00 0.00 N ATOM 81 CA TRP A 8 3.904 0.155 -11.185 1.00 0.00 C ATOM 82 C TRP A 8 3.706 -0.726 -9.945 1.00 0.00 C ATOM 83 O TRP A 8 3.854 -1.944 -10.011 1.00 0.00 O ATOM 84 CB TRP A 8 5.318 0.761 -11.216 1.00 0.00 C ATOM 85 CG TRP A 8 5.756 1.444 -9.955 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.600 2.756 -9.670 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.328 0.841 -8.755 1.00 0.00 C ATOM 88 NE1 TRP A 8 6.013 3.007 -8.377 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.453 1.853 -7.759 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.707 -0.470 -8.391 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.924 1.575 -6.467 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.157 -0.762 -7.090 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.277 0.259 -6.133 1.00 0.00 C ATOM 0 H TRP A 8 3.305 2.157 -11.236 1.00 0.00 H new ATOM 0 HA TRP A 8 3.783 -0.475 -12.066 1.00 0.00 H new ATOM 0 HB2 TRP A 8 6.029 -0.033 -11.445 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.368 1.480 -12.034 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.210 3.497 -10.352 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.995 3.926 -7.935 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.651 -1.262 -9.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.014 2.366 -5.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.412 -1.778 -6.826 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.640 0.031 -5.142 1.00 0.00 H new ATOM 104 N LEU A 9 3.372 -0.086 -8.817 1.00 0.00 N ATOM 105 CA LEU A 9 3.252 -0.693 -7.502 1.00 0.00 C ATOM 106 C LEU A 9 2.102 -1.701 -7.503 1.00 0.00 C ATOM 107 O LEU A 9 2.277 -2.852 -7.105 1.00 0.00 O ATOM 108 CB LEU A 9 3.081 0.441 -6.467 1.00 0.00 C ATOM 109 CG LEU A 9 3.640 0.111 -5.074 1.00 0.00 C ATOM 110 CD1 LEU A 9 4.014 1.392 -4.319 1.00 0.00 C ATOM 111 CD2 LEU A 9 2.609 -0.628 -4.227 1.00 0.00 C ATOM 0 H LEU A 9 3.171 0.914 -8.805 1.00 0.00 H new ATOM 0 HA LEU A 9 4.145 -1.257 -7.232 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.575 1.337 -6.842 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.021 0.677 -6.374 1.00 0.00 H new ATOM 0 HG LEU A 9 4.519 -0.514 -5.230 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.407 1.133 -3.336 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.772 1.937 -4.881 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.129 2.017 -4.203 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.033 -0.848 -3.247 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.723 -0.005 -4.107 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.333 -1.560 -4.720 1.00 0.00 H new ATOM 123 N ALA A 10 0.934 -1.267 -7.987 1.00 0.00 N ATOM 124 CA ALA A 10 -0.254 -2.094 -8.085 1.00 0.00 C ATOM 125 C ALA A 10 -0.056 -3.217 -9.095 1.00 0.00 C ATOM 126 O ALA A 10 -0.397 -4.362 -8.805 1.00 0.00 O ATOM 127 CB ALA A 10 -1.464 -1.234 -8.459 1.00 0.00 C ATOM 0 H ALA A 10 0.794 -0.315 -8.325 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.437 -2.551 -7.113 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.350 -1.864 -8.530 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.620 -0.473 -7.694 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.284 -0.751 -9.420 1.00 0.00 H new ATOM 133 N GLU A 11 0.501 -2.893 -10.268 1.00 0.00 N ATOM 134 CA GLU A 11 0.785 -3.867 -11.312 1.00 0.00 C ATOM 135 C GLU A 11 1.657 -4.999 -10.763 1.00 0.00 C ATOM 136 O GLU A 11 1.386 -6.169 -11.022 1.00 0.00 O ATOM 137 CB GLU A 11 1.449 -3.167 -12.509 1.00 0.00 C ATOM 138 CG GLU A 11 1.666 -4.096 -13.713 1.00 0.00 C ATOM 139 CD GLU A 11 0.355 -4.646 -14.270 1.00 0.00 C ATOM 140 OE1 GLU A 11 -0.283 -3.911 -15.052 1.00 0.00 O ATOM 141 OE2 GLU A 11 0.012 -5.793 -13.903 1.00 0.00 O ATOM 0 H GLU A 11 0.767 -1.940 -10.515 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.148 -4.312 -11.656 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.831 -2.324 -12.817 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.410 -2.760 -12.195 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.191 -3.552 -14.498 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.308 -4.926 -13.417 1.00 0.00 H new ATOM 148 N LYS A 12 2.695 -4.643 -9.996 1.00 0.00 N ATOM 149 CA LYS A 12 3.662 -5.584 -9.457 1.00 0.00 C ATOM 150 C LYS A 12 3.029 -6.501 -8.406 1.00 0.00 C ATOM 151 O LYS A 12 3.080 -7.721 -8.554 1.00 0.00 O ATOM 152 CB LYS A 12 4.857 -4.805 -8.889 1.00 0.00 C ATOM 153 CG LYS A 12 5.982 -5.730 -8.414 1.00 0.00 C ATOM 154 CD LYS A 12 7.140 -4.884 -7.877 1.00 0.00 C ATOM 155 CE LYS A 12 8.273 -5.793 -7.394 1.00 0.00 C ATOM 156 NZ LYS A 12 9.394 -5.006 -6.856 1.00 0.00 N ATOM 0 H LYS A 12 2.882 -3.675 -9.733 1.00 0.00 H new ATOM 0 HA LYS A 12 4.013 -6.234 -10.258 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.243 -4.129 -9.652 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.522 -4.187 -8.056 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.614 -6.399 -7.636 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.325 -6.356 -9.237 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.506 -4.217 -8.657 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.792 -4.256 -7.057 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.898 -6.469 -6.626 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.623 -6.412 -8.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.210 -5.630 -6.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.655 -4.264 -7.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.110 -4.567 -5.957 1.00 0.00 H new ATOM 170 N TYR A 13 2.478 -5.922 -7.330 1.00 0.00 N ATOM 171 CA TYR A 13 2.037 -6.680 -6.163 1.00 0.00 C ATOM 172 C TYR A 13 0.580 -7.118 -6.288 1.00 0.00 C ATOM 173 O TYR A 13 0.289 -8.312 -6.225 1.00 0.00 O ATOM 174 CB TYR A 13 2.254 -5.861 -4.885 1.00 0.00 C ATOM 175 CG TYR A 13 3.688 -5.420 -4.670 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.712 -6.375 -4.534 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.001 -4.053 -4.605 1.00 0.00 C ATOM 178 CE1 TYR A 13 6.047 -5.958 -4.388 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.332 -3.633 -4.449 1.00 0.00 C ATOM 180 CZ TYR A 13 6.358 -4.588 -4.362 1.00 0.00 C ATOM 181 OH TYR A 13 7.656 -4.181 -4.262 1.00 0.00 O ATOM 0 H TYR A 13 2.328 -4.916 -7.249 1.00 0.00 H new ATOM 0 HA TYR A 13 2.641 -7.586 -6.106 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.615 -4.979 -4.919 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.935 -6.454 -4.028 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.473 -7.428 -4.542 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.212 -3.319 -4.676 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.834 -6.692 -4.296 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.566 -2.580 -4.396 1.00 0.00 H new ATOM 0 HH TYR A 13 7.692 -3.202 -4.259 1.00 0.00 H new ATOM 191 N PHE A 14 -0.340 -6.158 -6.436 1.00 0.00 N ATOM 192 CA PHE A 14 -1.773 -6.417 -6.354 1.00 0.00 C ATOM 193 C PHE A 14 -2.239 -7.232 -7.564 1.00 0.00 C ATOM 194 O PHE A 14 -3.056 -8.137 -7.409 1.00 0.00 O ATOM 195 CB PHE A 14 -2.548 -5.098 -6.188 1.00 0.00 C ATOM 196 CG PHE A 14 -2.037 -4.148 -5.109 1.00 0.00 C ATOM 197 CD1 PHE A 14 -1.325 -4.626 -3.988 1.00 0.00 C ATOM 198 CD2 PHE A 14 -2.217 -2.760 -5.265 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.728 -3.725 -3.089 1.00 0.00 C ATOM 200 CE2 PHE A 14 -1.575 -1.859 -4.395 1.00 0.00 C ATOM 201 CZ PHE A 14 -0.835 -2.342 -3.304 1.00 0.00 C ATOM 0 H PHE A 14 -0.107 -5.181 -6.616 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.982 -7.019 -5.470 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.536 -4.571 -7.142 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.589 -5.337 -5.969 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.238 -5.689 -3.820 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.850 -2.385 -6.056 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.186 -4.097 -2.232 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.652 -0.795 -4.567 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.349 -1.651 -2.631 1.00 0.00 H new ATOM 211 N GLN A 15 -1.676 -6.944 -8.746 1.00 0.00 N ATOM 212 CA GLN A 15 -1.828 -7.754 -9.950 1.00 0.00 C ATOM 213 C GLN A 15 -0.528 -8.519 -10.231 1.00 0.00 C ATOM 214 O GLN A 15 -0.182 -8.758 -11.386 1.00 0.00 O ATOM 215 CB GLN A 15 -2.214 -6.863 -11.139 1.00 0.00 C ATOM 216 CG GLN A 15 -3.558 -6.163 -10.920 1.00 0.00 C ATOM 217 CD GLN A 15 -3.972 -5.376 -12.159 1.00 0.00 C ATOM 218 OE1 GLN A 15 -4.845 -5.814 -12.906 1.00 0.00 O ATOM 219 NE2 GLN A 15 -3.342 -4.215 -12.376 1.00 0.00 N ATOM 0 H GLN A 15 -1.090 -6.121 -8.888 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.626 -8.481 -9.799 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.437 -6.115 -11.298 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.264 -7.468 -12.044 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.323 -6.902 -10.682 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.487 -5.491 -10.065 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.624 -3.895 -11.726 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.580 -3.650 -13.191 1.00 0.00 H new