USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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= 0.497 K(o=0.5,f=-0.3) 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 ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.538 4.888 -7.157 1.00 0.00 N ATOM 63 CA LEU A 6 -0.349 3.855 -6.644 1.00 0.00 C ATOM 64 C LEU A 6 -0.802 2.931 -7.778 1.00 0.00 C ATOM 65 O LEU A 6 -1.017 1.746 -7.541 1.00 0.00 O ATOM 66 CB LEU A 6 -1.533 4.518 -5.923 1.00 0.00 C ATOM 67 CG LEU A 6 -2.566 3.531 -5.348 1.00 0.00 C ATOM 68 CD1 LEU A 6 -1.946 2.570 -4.326 1.00 0.00 C ATOM 69 CD2 LEU A 6 -3.689 4.314 -4.659 1.00 0.00 C ATOM 0 HA LEU A 6 0.179 3.232 -5.922 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.148 5.135 -5.111 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.038 5.187 -6.620 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.950 2.942 -6.181 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.714 1.894 -3.950 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.156 1.991 -4.804 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.527 3.141 -3.497 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.421 3.617 -4.251 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.271 4.915 -3.851 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.174 4.968 -5.384 1.00 0.00 H new ATOM 81 N GLN A 7 -0.925 3.449 -9.009 1.00 0.00 N ATOM 82 CA GLN A 7 -1.231 2.651 -10.190 1.00 0.00 C ATOM 83 C GLN A 7 -0.240 1.493 -10.341 1.00 0.00 C ATOM 84 O GLN A 7 -0.651 0.354 -10.545 1.00 0.00 O ATOM 85 CB GLN A 7 -1.238 3.564 -11.428 1.00 0.00 C ATOM 86 CG GLN A 7 -1.529 2.830 -12.744 1.00 0.00 C ATOM 87 CD GLN A 7 -2.836 2.038 -12.715 1.00 0.00 C ATOM 88 OE1 GLN A 7 -3.823 2.479 -12.127 1.00 0.00 O ATOM 89 NE2 GLN A 7 -2.828 0.857 -13.341 1.00 0.00 N ATOM 0 H GLN A 7 -0.813 4.443 -9.207 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.220 2.205 -10.082 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.985 4.345 -11.287 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.270 4.059 -11.507 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.569 3.556 -13.556 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.705 2.151 -12.964 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.983 0.536 -13.814 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.667 0.276 -13.345 1.00 0.00 H new ATOM 97 N TRP A 8 1.061 1.780 -10.221 1.00 0.00 N ATOM 98 CA TRP A 8 2.117 0.782 -10.324 1.00 0.00 C ATOM 99 C TRP A 8 1.987 -0.298 -9.243 1.00 0.00 C ATOM 100 O TRP A 8 2.137 -1.482 -9.539 1.00 0.00 O ATOM 101 CB TRP A 8 3.487 1.470 -10.294 1.00 0.00 C ATOM 102 CG TRP A 8 3.864 2.166 -9.021 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.510 3.423 -8.675 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.684 1.669 -7.921 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.051 3.745 -7.448 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.792 2.699 -6.939 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.344 0.451 -7.647 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.522 2.532 -5.753 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.079 0.274 -6.460 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.172 1.311 -5.515 1.00 0.00 C ATOM 0 H TRP A 8 1.408 2.723 -10.048 1.00 0.00 H new ATOM 0 HA TRP A 8 2.016 0.266 -11.279 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.249 0.721 -10.510 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.519 2.200 -11.103 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.894 4.079 -9.272 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.920 4.641 -6.978 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.284 -0.358 -8.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.583 3.333 -5.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.576 -0.667 -6.273 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.742 1.168 -4.609 1.00 0.00 H new ATOM 121 N LEU A 9 1.680 0.100 -8.001 1.00 0.00 N ATOM 122 CA LEU A 9 1.426 -0.834 -6.911 1.00 0.00 C ATOM 123 C LEU A 9 0.204 -1.701 -7.209 1.00 0.00 C ATOM 124 O LEU A 9 0.245 -2.903 -6.975 1.00 0.00 O ATOM 125 CB LEU A 9 1.231 -0.085 -5.586 1.00 0.00 C ATOM 126 CG LEU A 9 2.544 0.394 -4.953 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.232 1.369 -3.813 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.372 -0.776 -4.401 1.00 0.00 C ATOM 0 H LEU A 9 1.602 1.080 -7.730 1.00 0.00 H new ATOM 0 HA LEU A 9 2.297 -1.483 -6.819 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.584 0.776 -5.756 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.715 -0.737 -4.882 1.00 0.00 H new ATOM 0 HG LEU A 9 3.129 0.886 -5.730 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.163 1.711 -3.361 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.684 2.225 -4.206 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.627 0.866 -3.059 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.293 -0.394 -3.962 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.797 -1.301 -3.638 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.614 -1.464 -5.211 1.00 0.00 H new ATOM 140 N ALA A 10 -0.877 -1.108 -7.723 1.00 0.00 N ATOM 141 CA ALA A 10 -2.096 -1.827 -8.057 1.00 0.00 C ATOM 142 C ALA A 10 -1.837 -2.881 -9.142 1.00 0.00 C ATOM 143 O ALA A 10 -2.291 -4.017 -9.005 1.00 0.00 O ATOM 144 CB ALA A 10 -3.190 -0.829 -8.442 1.00 0.00 C ATOM 0 H ALA A 10 -0.925 -0.108 -7.918 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.446 -2.378 -7.184 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.103 -1.369 -8.692 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.383 -0.159 -7.604 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.865 -0.247 -9.304 1.00 0.00 H new ATOM 150 N GLU A 11 -1.072 -2.532 -10.186 1.00 0.00 N ATOM 151 CA GLU A 11 -0.625 -3.482 -11.201 1.00 0.00 C ATOM 152 C GLU A 11 0.165 -4.624 -10.558 1.00 0.00 C ATOM 153 O GLU A 11 -0.089 -5.789 -10.855 1.00 0.00 O ATOM 154 CB GLU A 11 0.243 -2.786 -12.259 1.00 0.00 C ATOM 155 CG GLU A 11 -0.582 -1.852 -13.149 1.00 0.00 C ATOM 156 CD GLU A 11 0.273 -1.049 -14.126 1.00 0.00 C ATOM 157 OE1 GLU A 11 1.394 -1.509 -14.437 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.220 0.018 -14.552 1.00 0.00 O ATOM 0 H GLU A 11 -0.748 -1.578 -10.346 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.511 -3.890 -11.688 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.030 -2.216 -11.765 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.734 -3.537 -12.878 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.308 -2.441 -13.709 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.147 -1.165 -12.519 1.00 0.00 H new ATOM 165 N LYS A 12 1.120 -4.289 -9.682 1.00 0.00 N ATOM 166 CA LYS A 12 1.950 -5.261 -8.981 1.00 0.00 C ATOM 167 C LYS A 12 1.094 -6.220 -8.146 1.00 0.00 C ATOM 168 O LYS A 12 1.337 -7.425 -8.160 1.00 0.00 O ATOM 169 CB LYS A 12 3.008 -4.516 -8.151 1.00 0.00 C ATOM 170 CG LYS A 12 4.016 -5.430 -7.440 1.00 0.00 C ATOM 171 CD LYS A 12 3.569 -5.814 -6.023 1.00 0.00 C ATOM 172 CE LYS A 12 4.661 -6.618 -5.313 1.00 0.00 C ATOM 173 NZ LYS A 12 4.247 -6.985 -3.948 1.00 0.00 N ATOM 0 H LYS A 12 1.336 -3.322 -9.441 1.00 0.00 H new ATOM 0 HA LYS A 12 2.475 -5.888 -9.702 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.552 -3.835 -8.806 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.502 -3.904 -7.405 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.158 -6.336 -8.030 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.982 -4.928 -7.388 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.342 -4.914 -5.451 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.652 -6.400 -6.072 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.882 -7.520 -5.884 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.580 -6.033 -5.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.006 -7.529 -3.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.059 -6.122 -3.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.384 -7.563 -3.991 1.00 0.00 H new ATOM 187 N TYR A 13 0.091 -5.697 -7.430 1.00 0.00 N ATOM 188 CA TYR A 13 -0.801 -6.487 -6.591 1.00 0.00 C ATOM 189 C TYR A 13 -1.598 -7.484 -7.434 1.00 0.00 C ATOM 190 O TYR A 13 -1.680 -8.657 -7.072 1.00 0.00 O ATOM 191 CB TYR A 13 -1.745 -5.575 -5.792 1.00 0.00 C ATOM 192 CG TYR A 13 -1.118 -4.541 -4.866 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.193 -4.684 -4.363 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.892 -3.434 -4.467 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.716 -3.732 -3.471 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.367 -2.482 -3.577 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.066 -2.637 -3.070 1.00 0.00 C ATOM 198 OH TYR A 13 0.440 -1.724 -2.191 1.00 0.00 O ATOM 0 H TYR A 13 -0.122 -4.699 -7.421 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.192 -7.050 -5.884 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.381 -5.047 -6.502 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.397 -6.210 -5.192 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.796 -5.528 -4.664 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.896 -3.316 -4.848 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.722 -3.843 -3.093 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.964 -1.631 -3.283 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.229 -1.029 -2.020 1.00 0.00 H new