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+ -151:sc= 0.395 (180deg=0.0447) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc=-0.00915 X(o=-0.0092,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LEU A 6 1.330 5.017 -8.202 1.00 0.00 N ATOM 46 CA LEU A 6 0.644 3.857 -7.649 1.00 0.00 C ATOM 47 C LEU A 6 0.743 2.667 -8.602 1.00 0.00 C ATOM 48 O LEU A 6 1.001 1.552 -8.157 1.00 0.00 O ATOM 49 CB LEU A 6 -0.833 4.190 -7.379 1.00 0.00 C ATOM 50 CG LEU A 6 -1.115 4.926 -6.057 1.00 0.00 C ATOM 51 CD1 LEU A 6 -0.890 4.022 -4.837 1.00 0.00 C ATOM 52 CD2 LEU A 6 -0.320 6.228 -5.908 1.00 0.00 C ATOM 0 HA LEU A 6 1.126 3.591 -6.708 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.206 4.801 -8.201 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.404 3.262 -7.387 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.170 5.197 -6.098 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.100 4.582 -3.926 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.555 3.160 -4.895 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.145 3.681 -4.823 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.565 6.697 -4.955 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.747 6.008 -5.941 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.576 6.906 -6.722 1.00 0.00 H new ATOM 64 N GLN A 7 0.499 2.896 -9.900 1.00 0.00 N ATOM 65 CA GLN A 7 0.330 1.832 -10.881 1.00 0.00 C ATOM 66 C GLN A 7 1.493 0.846 -10.985 1.00 0.00 C ATOM 67 O GLN A 7 1.234 -0.330 -11.217 1.00 0.00 O ATOM 68 CB GLN A 7 -0.035 2.395 -12.257 1.00 0.00 C ATOM 69 CG GLN A 7 -1.460 2.966 -12.264 1.00 0.00 C ATOM 70 CD GLN A 7 -2.067 2.919 -13.663 1.00 0.00 C ATOM 71 OE1 GLN A 7 -2.277 3.959 -14.283 1.00 0.00 O ATOM 72 NE2 GLN A 7 -2.341 1.698 -14.145 1.00 0.00 N ATOM 0 H GLN A 7 0.414 3.833 -10.294 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.502 1.242 -10.498 1.00 0.00 H new ATOM 0 HB2 GLN A 7 0.674 3.176 -12.533 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.048 1.609 -13.008 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.085 2.399 -11.574 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.444 3.996 -11.906 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.144 0.871 -13.581 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.747 1.596 -15.075 1.00 0.00 H new ATOM 80 N TRP A 8 2.751 1.274 -10.822 1.00 0.00 N ATOM 81 CA TRP A 8 3.869 0.331 -10.832 1.00 0.00 C ATOM 82 C TRP A 8 3.719 -0.678 -9.685 1.00 0.00 C ATOM 83 O TRP A 8 3.932 -1.875 -9.870 1.00 0.00 O ATOM 84 CB TRP A 8 5.214 1.070 -10.755 1.00 0.00 C ATOM 85 CG TRP A 8 5.575 1.619 -9.409 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.257 2.849 -8.954 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.215 0.934 -8.288 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.640 2.976 -7.635 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.222 1.815 -7.168 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.741 -0.363 -8.088 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.723 1.431 -5.915 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.251 -0.756 -6.836 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.242 0.137 -5.750 1.00 0.00 C ATOM 0 H TRP A 8 3.015 2.250 -10.684 1.00 0.00 H new ATOM 0 HA TRP A 8 3.854 -0.217 -11.774 1.00 0.00 H new ATOM 0 HB2 TRP A 8 6.002 0.387 -11.072 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.198 1.892 -11.470 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.774 3.620 -9.536 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.510 3.820 -7.077 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.752 -1.064 -8.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.710 2.123 -5.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.652 -1.751 -6.709 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.633 -0.172 -4.792 1.00 0.00 H new ATOM 104 N LEU A 9 3.339 -0.173 -8.505 1.00 0.00 N ATOM 105 CA LEU A 9 3.192 -0.934 -7.277 1.00 0.00 C ATOM 106 C LEU A 9 2.002 -1.878 -7.434 1.00 0.00 C ATOM 107 O LEU A 9 2.128 -3.079 -7.213 1.00 0.00 O ATOM 108 CB LEU A 9 3.027 0.053 -6.105 1.00 0.00 C ATOM 109 CG LEU A 9 3.601 -0.448 -4.771 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.689 0.725 -3.788 1.00 0.00 C ATOM 111 CD2 LEU A 9 2.734 -1.544 -4.148 1.00 0.00 C ATOM 0 H LEU A 9 3.119 0.816 -8.384 1.00 0.00 H new ATOM 0 HA LEU A 9 4.070 -1.545 -7.067 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.513 0.993 -6.366 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.967 0.268 -5.973 1.00 0.00 H new ATOM 0 HG LEU A 9 4.587 -0.867 -4.972 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.096 0.375 -2.839 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.340 1.496 -4.199 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.694 1.139 -3.625 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.178 -1.868 -3.207 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.733 -1.154 -3.962 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.672 -2.391 -4.831 1.00 0.00 H new ATOM 123 N ALA A 10 0.855 -1.338 -7.862 1.00 0.00 N ATOM 124 CA ALA A 10 -0.354 -2.108 -8.091 1.00 0.00 C ATOM 125 C ALA A 10 -0.120 -3.228 -9.104 1.00 0.00 C ATOM 126 O ALA A 10 -0.467 -4.373 -8.835 1.00 0.00 O ATOM 127 CB ALA A 10 -1.487 -1.183 -8.538 1.00 0.00 C ATOM 0 H ALA A 10 0.748 -0.343 -8.059 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.643 -2.582 -7.153 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.390 -1.769 -8.707 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.677 -0.440 -7.764 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.203 -0.680 -9.462 1.00 0.00 H new ATOM 133 N GLU A 11 0.476 -2.902 -10.255 1.00 0.00 N ATOM 134 CA GLU A 11 0.758 -3.855 -11.318 1.00 0.00 C ATOM 135 C GLU A 11 1.644 -4.994 -10.804 1.00 0.00 C ATOM 136 O GLU A 11 1.333 -6.163 -11.021 1.00 0.00 O ATOM 137 CB GLU A 11 1.394 -3.125 -12.511 1.00 0.00 C ATOM 138 CG GLU A 11 1.614 -4.031 -13.730 1.00 0.00 C ATOM 139 CD GLU A 11 0.296 -4.486 -14.353 1.00 0.00 C ATOM 140 OE1 GLU A 11 -0.207 -3.742 -15.222 1.00 0.00 O ATOM 141 OE2 GLU A 11 -0.185 -5.569 -13.955 1.00 0.00 O ATOM 0 H GLU A 11 0.778 -1.952 -10.472 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.175 -4.306 -11.656 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.756 -2.289 -12.799 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.351 -2.704 -12.202 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.202 -3.497 -14.476 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.194 -4.904 -13.432 1.00 0.00 H new ATOM 148 N LYS A 12 2.744 -4.649 -10.123 1.00 0.00 N ATOM 149 CA LYS A 12 3.710 -5.611 -9.611 1.00 0.00 C ATOM 150 C LYS A 12 3.091 -6.523 -8.545 1.00 0.00 C ATOM 151 O LYS A 12 3.141 -7.744 -8.677 1.00 0.00 O ATOM 152 CB LYS A 12 4.933 -4.850 -9.078 1.00 0.00 C ATOM 153 CG LYS A 12 5.983 -5.793 -8.478 1.00 0.00 C ATOM 154 CD LYS A 12 7.263 -5.018 -8.142 1.00 0.00 C ATOM 155 CE LYS A 12 8.349 -5.931 -7.561 1.00 0.00 C ATOM 156 NZ LYS A 12 7.967 -6.496 -6.256 1.00 0.00 N ATOM 0 H LYS A 12 2.985 -3.680 -9.913 1.00 0.00 H new ATOM 0 HA LYS A 12 4.027 -6.269 -10.420 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.383 -4.275 -9.888 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.613 -4.135 -8.320 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.587 -6.263 -7.578 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.208 -6.593 -9.183 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.640 -4.533 -9.042 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.032 -4.228 -7.427 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.550 -6.742 -8.260 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.275 -5.366 -7.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.822 -6.673 -5.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.352 -5.824 -5.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.457 -7.391 -6.401 1.00 0.00 H new ATOM 170 N TYR A 13 2.551 -5.931 -7.474 1.00 0.00 N ATOM 171 CA TYR A 13 2.112 -6.651 -6.287 1.00 0.00 C ATOM 172 C TYR A 13 0.670 -7.143 -6.422 1.00 0.00 C ATOM 173 O TYR A 13 0.418 -8.344 -6.342 1.00 0.00 O ATOM 174 CB TYR A 13 2.251 -5.751 -5.048 1.00 0.00 C ATOM 175 CG TYR A 13 3.676 -5.523 -4.573 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.490 -4.548 -5.181 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.164 -6.240 -3.465 1.00 0.00 C ATOM 178 CE1 TYR A 13 5.773 -4.280 -4.675 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.459 -5.993 -2.977 1.00 0.00 C ATOM 180 CZ TYR A 13 6.261 -5.007 -3.576 1.00 0.00 C ATOM 181 OH TYR A 13 7.512 -4.760 -3.093 1.00 0.00 O ATOM 0 H TYR A 13 2.407 -4.923 -7.413 1.00 0.00 H new ATOM 0 HA TYR A 13 2.749 -7.528 -6.174 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.799 -4.784 -5.268 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.679 -6.192 -4.232 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.126 -4.004 -6.040 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.542 -6.983 -2.988 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.384 -3.515 -5.131 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.838 -6.562 -2.141 1.00 0.00 H new ATOM 0 HH TYR A 13 7.691 -5.350 -2.331 1.00 0.00 H new ATOM 191 N PHE A 14 -0.278 -6.213 -6.580 1.00 0.00 N ATOM 192 CA PHE A 14 -1.703 -6.502 -6.486 1.00 0.00 C ATOM 193 C PHE A 14 -2.217 -7.286 -7.696 1.00 0.00 C ATOM 194 O PHE A 14 -2.917 -8.282 -7.518 1.00 0.00 O ATOM 195 CB PHE A 14 -2.500 -5.208 -6.251 1.00 0.00 C ATOM 196 CG PHE A 14 -2.002 -4.287 -5.140 1.00 0.00 C ATOM 197 CD1 PHE A 14 -1.189 -4.764 -4.091 1.00 0.00 C ATOM 198 CD2 PHE A 14 -2.318 -2.915 -5.195 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.601 -3.864 -3.184 1.00 0.00 C ATOM 200 CE2 PHE A 14 -1.730 -2.014 -4.289 1.00 0.00 C ATOM 201 CZ PHE A 14 -0.868 -2.488 -3.287 1.00 0.00 C ATOM 0 H PHE A 14 -0.071 -5.234 -6.778 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.855 -7.150 -5.623 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.512 -4.642 -7.182 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.532 -5.480 -6.030 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.017 -5.825 -3.984 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.015 -2.553 -5.936 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.056 -4.230 -2.409 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.942 -0.958 -4.364 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.410 -1.796 -2.596 1.00 0.00 H new ATOM 211 N GLN A 15 -1.869 -6.859 -8.917 1.00 0.00 N ATOM 212 CA GLN A 15 -2.248 -7.549 -10.143 1.00 0.00 C ATOM 213 C GLN A 15 -1.285 -8.714 -10.398 1.00 0.00 C ATOM 214 O GLN A 15 -0.567 -8.737 -11.395 1.00 0.00 O ATOM 215 CB GLN A 15 -2.287 -6.570 -11.327 1.00 0.00 C ATOM 216 CG GLN A 15 -3.211 -5.369 -11.083 1.00 0.00 C ATOM 217 CD GLN A 15 -3.636 -4.728 -12.404 1.00 0.00 C ATOM 218 OE1 GLN A 15 -4.539 -5.246 -13.060 1.00 0.00 O ATOM 219 NE2 GLN A 15 -3.005 -3.616 -12.805 1.00 0.00 N ATOM 0 H GLN A 15 -1.313 -6.019 -9.076 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.253 -7.957 -10.032 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.278 -6.210 -11.527 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.619 -7.101 -12.219 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.094 -5.691 -10.530 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.699 -4.631 -10.465 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.261 -3.217 -12.232 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.269 -3.168 -13.683 1.00 0.00 H new