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 Set 1.1: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.231 X(o=-0.23,f=-0.23) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 45 N LEU A 6 1.067 4.854 -8.025 1.00 0.00 N ATOM 46 CA LEU A 6 0.670 3.534 -7.552 1.00 0.00 C ATOM 47 C LEU A 6 0.535 2.522 -8.695 1.00 0.00 C ATOM 48 O LEU A 6 0.211 1.368 -8.427 1.00 0.00 O ATOM 49 CB LEU A 6 -0.652 3.637 -6.775 1.00 0.00 C ATOM 50 CG LEU A 6 -0.611 4.612 -5.585 1.00 0.00 C ATOM 51 CD1 LEU A 6 -1.994 4.658 -4.929 1.00 0.00 C ATOM 52 CD2 LEU A 6 0.432 4.200 -4.540 1.00 0.00 C ATOM 0 HA LEU A 6 1.458 3.170 -6.893 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.439 3.951 -7.460 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.924 2.647 -6.409 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.330 5.594 -5.964 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.973 5.347 -4.085 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.731 4.998 -5.657 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.264 3.662 -4.578 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.426 4.916 -3.718 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.192 3.208 -4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.420 4.183 -4.999 1.00 0.00 H new ATOM 64 N GLN A 7 0.753 2.922 -9.956 1.00 0.00 N ATOM 65 CA GLN A 7 0.514 2.053 -11.102 1.00 0.00 C ATOM 66 C GLN A 7 1.465 0.859 -11.097 1.00 0.00 C ATOM 67 O GLN A 7 1.007 -0.273 -10.981 1.00 0.00 O ATOM 68 CB GLN A 7 0.606 2.837 -12.418 1.00 0.00 C ATOM 69 CG GLN A 7 -0.455 3.940 -12.528 1.00 0.00 C ATOM 70 CD GLN A 7 -1.882 3.428 -12.326 1.00 0.00 C ATOM 71 OE1 GLN A 7 -2.601 3.944 -11.472 1.00 0.00 O ATOM 72 NE2 GLN A 7 -2.283 2.417 -13.108 1.00 0.00 N ATOM 0 H GLN A 7 1.097 3.850 -10.202 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.501 1.664 -11.020 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.597 3.283 -12.502 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.495 2.148 -13.255 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.245 4.712 -11.788 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.380 4.410 -13.509 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.646 2.025 -13.802 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.225 2.039 -13.010 1.00 0.00 H new ATOM 80 N TRP A 8 2.776 1.107 -11.208 1.00 0.00 N ATOM 81 CA TRP A 8 3.805 0.071 -11.154 1.00 0.00 C ATOM 82 C TRP A 8 3.690 -0.755 -9.867 1.00 0.00 C ATOM 83 O TRP A 8 3.861 -1.973 -9.883 1.00 0.00 O ATOM 84 CB TRP A 8 5.194 0.718 -11.261 1.00 0.00 C ATOM 85 CG TRP A 8 5.596 1.578 -10.097 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.292 2.885 -9.942 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.271 1.181 -8.863 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.699 3.316 -8.697 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.279 2.295 -7.975 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.835 -0.021 -8.384 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.789 2.212 -6.671 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.378 -0.108 -7.089 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.343 1.001 -6.227 1.00 0.00 C ATOM 0 H TRP A 8 3.153 2.046 -11.339 1.00 0.00 H new ATOM 0 HA TRP A 8 3.661 -0.608 -11.995 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.936 -0.072 -11.381 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.225 1.324 -12.166 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.803 3.501 -10.683 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.585 4.270 -8.354 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.850 -0.891 -9.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.756 3.070 -6.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.825 -1.033 -6.755 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.741 0.922 -5.226 1.00 0.00 H new ATOM 104 N LEU A 9 3.403 -0.064 -8.758 1.00 0.00 N ATOM 105 CA LEU A 9 3.340 -0.592 -7.406 1.00 0.00 C ATOM 106 C LEU A 9 2.232 -1.646 -7.316 1.00 0.00 C ATOM 107 O LEU A 9 2.460 -2.761 -6.850 1.00 0.00 O ATOM 108 CB LEU A 9 3.136 0.605 -6.455 1.00 0.00 C ATOM 109 CG LEU A 9 3.790 0.439 -5.076 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.925 1.806 -4.393 1.00 0.00 C ATOM 111 CD2 LEU A 9 2.954 -0.462 -4.170 1.00 0.00 C ATOM 0 H LEU A 9 3.198 0.935 -8.791 1.00 0.00 H new ATOM 0 HA LEU A 9 4.259 -1.103 -7.117 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.537 1.501 -6.928 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.067 0.767 -6.319 1.00 0.00 H new ATOM 0 HG LEU A 9 4.769 -0.014 -5.231 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.390 1.680 -3.415 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.544 2.460 -5.007 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.937 2.251 -4.271 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.444 -0.559 -3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.965 -0.024 -4.034 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.855 -1.447 -4.627 1.00 0.00 H new ATOM 123 N ALA A 10 1.042 -1.301 -7.818 1.00 0.00 N ATOM 124 CA ALA A 10 -0.087 -2.208 -7.935 1.00 0.00 C ATOM 125 C ALA A 10 0.201 -3.319 -8.941 1.00 0.00 C ATOM 126 O ALA A 10 -0.131 -4.473 -8.692 1.00 0.00 O ATOM 127 CB ALA A 10 -1.331 -1.417 -8.351 1.00 0.00 C ATOM 0 H ALA A 10 0.840 -0.361 -8.160 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.262 -2.678 -6.967 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.180 -2.095 -8.440 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.549 -0.659 -7.599 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.151 -0.934 -9.311 1.00 0.00 H new ATOM 133 N GLU A 11 0.805 -2.969 -10.082 1.00 0.00 N ATOM 134 CA GLU A 11 1.009 -3.876 -11.199 1.00 0.00 C ATOM 135 C GLU A 11 1.795 -5.112 -10.770 1.00 0.00 C ATOM 136 O GLU A 11 1.349 -6.237 -10.996 1.00 0.00 O ATOM 137 CB GLU A 11 1.697 -3.124 -12.347 1.00 0.00 C ATOM 138 CG GLU A 11 1.763 -3.955 -13.630 1.00 0.00 C ATOM 139 CD GLU A 11 2.382 -3.145 -14.765 1.00 0.00 C ATOM 140 OE1 GLU A 11 1.632 -2.340 -15.362 1.00 0.00 O ATOM 141 OE2 GLU A 11 3.593 -3.333 -15.007 1.00 0.00 O ATOM 0 H GLU A 11 1.169 -2.031 -10.250 1.00 0.00 H new ATOM 0 HA GLU A 11 0.042 -4.233 -11.554 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.159 -2.197 -12.545 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.707 -2.848 -12.044 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.352 -4.856 -13.456 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.761 -4.279 -13.912 1.00 0.00 H new ATOM 148 N LYS A 12 2.957 -4.901 -10.141 1.00 0.00 N ATOM 149 CA LYS A 12 3.814 -5.989 -9.698 1.00 0.00 C ATOM 150 C LYS A 12 3.180 -6.808 -8.567 1.00 0.00 C ATOM 151 O LYS A 12 3.338 -8.028 -8.552 1.00 0.00 O ATOM 152 CB LYS A 12 5.210 -5.464 -9.336 1.00 0.00 C ATOM 153 CG LYS A 12 5.222 -4.560 -8.099 1.00 0.00 C ATOM 154 CD LYS A 12 6.533 -3.781 -7.969 1.00 0.00 C ATOM 155 CE LYS A 12 7.748 -4.699 -7.818 1.00 0.00 C ATOM 156 NZ LYS A 12 8.953 -3.927 -7.475 1.00 0.00 N ATOM 0 H LYS A 12 3.322 -3.972 -9.929 1.00 0.00 H new ATOM 0 HA LYS A 12 3.930 -6.682 -10.531 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.874 -6.311 -9.164 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.612 -4.911 -10.184 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.388 -3.860 -8.154 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.071 -5.166 -7.206 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.666 -3.150 -8.848 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.474 -3.118 -7.106 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.554 -5.440 -7.043 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.914 -5.245 -8.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.763 -4.572 -7.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.149 -3.236 -8.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.800 -3.426 -6.577 1.00 0.00 H new ATOM 170 N TYR A 13 2.479 -6.156 -7.627 1.00 0.00 N ATOM 171 CA TYR A 13 1.924 -6.813 -6.448 1.00 0.00 C ATOM 172 C TYR A 13 0.421 -7.072 -6.599 1.00 0.00 C ATOM 173 O TYR A 13 0.022 -8.195 -6.906 1.00 0.00 O ATOM 174 CB TYR A 13 2.250 -5.998 -5.185 1.00 0.00 C ATOM 175 CG TYR A 13 3.725 -5.767 -4.903 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.640 -6.838 -4.916 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.175 -4.477 -4.563 1.00 0.00 C ATOM 178 CE1 TYR A 13 5.997 -6.612 -4.627 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.531 -4.251 -4.273 1.00 0.00 C ATOM 180 CZ TYR A 13 6.445 -5.317 -4.315 1.00 0.00 C ATOM 181 OH TYR A 13 7.765 -5.089 -4.053 1.00 0.00 O ATOM 0 H TYR A 13 2.284 -5.156 -7.669 1.00 0.00 H new ATOM 0 HA TYR A 13 2.393 -7.792 -6.345 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.760 -5.028 -5.266 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.811 -6.506 -4.326 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.298 -7.836 -5.149 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.474 -3.656 -4.525 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.696 -7.435 -4.645 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.871 -3.258 -4.018 1.00 0.00 H new ATOM 0 HH TYR A 13 7.900 -4.138 -3.857 1.00 0.00 H new ATOM 191 N PHE A 14 -0.417 -6.059 -6.345 1.00 0.00 N ATOM 192 CA PHE A 14 -1.864 -6.204 -6.239 1.00 0.00 C ATOM 193 C PHE A 14 -2.530 -5.925 -7.587 1.00 0.00 C ATOM 194 O PHE A 14 -3.294 -4.974 -7.741 1.00 0.00 O ATOM 195 CB PHE A 14 -2.421 -5.381 -5.062 1.00 0.00 C ATOM 196 CG PHE A 14 -1.922 -3.952 -4.925 1.00 0.00 C ATOM 197 CD1 PHE A 14 -0.712 -3.695 -4.252 1.00 0.00 C ATOM 198 CD2 PHE A 14 -2.723 -2.874 -5.346 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.265 -2.374 -4.078 1.00 0.00 C ATOM 200 CE2 PHE A 14 -2.294 -1.550 -5.137 1.00 0.00 C ATOM 201 CZ PHE A 14 -1.049 -1.301 -4.534 1.00 0.00 C ATOM 0 H PHE A 14 -0.097 -5.101 -6.206 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.111 -7.238 -5.998 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.507 -5.354 -5.151 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.190 -5.911 -4.138 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.125 -4.516 -3.868 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.669 -3.063 -5.831 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.681 -2.184 -3.594 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.922 -0.725 -5.440 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.696 -0.287 -4.421 1.00 0.00 H new ATOM 211 N GLN A 15 -2.241 -6.805 -8.552 1.00 0.00 N ATOM 212 CA GLN A 15 -2.889 -6.861 -9.853 1.00 0.00 C ATOM 213 C GLN A 15 -2.722 -8.275 -10.412 1.00 0.00 C ATOM 214 O GLN A 15 -3.705 -8.965 -10.669 1.00 0.00 O ATOM 215 CB GLN A 15 -2.299 -5.797 -10.789 1.00 0.00 C ATOM 216 CG GLN A 15 -3.061 -5.719 -12.117 1.00 0.00 C ATOM 217 CD GLN A 15 -2.398 -4.737 -13.080 1.00 0.00 C ATOM 218 OE1 GLN A 15 -1.696 -5.155 -13.999 1.00 0.00 O ATOM 219 NE2 GLN A 15 -2.626 -3.435 -12.870 1.00 0.00 N ATOM 0 H GLN A 15 -1.523 -7.520 -8.438 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.953 -6.643 -9.761 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.327 -4.825 -10.297 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.251 -6.026 -10.984 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.102 -6.708 -12.574 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.090 -5.411 -11.931 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.217 -3.140 -12.093 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.209 -2.738 -13.487 1.00 0.00 H new