USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 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= 0.665 K(o=0.66,f=-0.33) USER MOD Single : A 12 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0114) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.694 4.914 -7.276 1.00 0.00 N ATOM 63 CA LEU A 6 -0.288 4.001 -6.712 1.00 0.00 C ATOM 64 C LEU A 6 -0.669 2.983 -7.785 1.00 0.00 C ATOM 65 O LEU A 6 -0.725 1.788 -7.509 1.00 0.00 O ATOM 66 CB LEU A 6 -1.495 4.816 -6.216 1.00 0.00 C ATOM 67 CG LEU A 6 -2.619 4.045 -5.499 1.00 0.00 C ATOM 68 CD1 LEU A 6 -3.586 3.335 -6.456 1.00 0.00 C ATOM 69 CD2 LEU A 6 -2.085 3.069 -4.445 1.00 0.00 C ATOM 0 HA LEU A 6 0.111 3.455 -5.857 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.127 5.585 -5.537 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.931 5.329 -7.073 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.194 4.814 -4.984 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.350 2.813 -5.880 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.060 4.070 -7.106 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.035 2.616 -7.063 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.920 2.553 -3.971 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.431 2.339 -4.923 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.524 3.620 -3.690 1.00 0.00 H new ATOM 81 N GLN A 7 -0.913 3.459 -9.013 1.00 0.00 N ATOM 82 CA GLN A 7 -1.241 2.640 -10.172 1.00 0.00 C ATOM 83 C GLN A 7 -0.251 1.482 -10.341 1.00 0.00 C ATOM 84 O GLN A 7 -0.666 0.344 -10.547 1.00 0.00 O ATOM 85 CB GLN A 7 -1.281 3.546 -11.413 1.00 0.00 C ATOM 86 CG GLN A 7 -1.664 2.802 -12.699 1.00 0.00 C ATOM 87 CD GLN A 7 -3.031 2.126 -12.608 1.00 0.00 C ATOM 88 OE1 GLN A 7 -3.956 2.671 -12.008 1.00 0.00 O ATOM 89 NE2 GLN A 7 -3.149 0.934 -13.202 1.00 0.00 N ATOM 0 H GLN A 7 -0.885 4.456 -9.227 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.220 2.181 -10.031 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.995 4.352 -11.242 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.303 4.009 -11.547 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.666 3.504 -13.533 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.906 2.050 -12.918 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.351 0.525 -13.687 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.037 0.434 -13.170 1.00 0.00 H new ATOM 97 N TRP A 8 1.052 1.767 -10.234 1.00 0.00 N ATOM 98 CA TRP A 8 2.105 0.764 -10.328 1.00 0.00 C ATOM 99 C TRP A 8 1.958 -0.320 -9.253 1.00 0.00 C ATOM 100 O TRP A 8 2.112 -1.502 -9.554 1.00 0.00 O ATOM 101 CB TRP A 8 3.483 1.438 -10.278 1.00 0.00 C ATOM 102 CG TRP A 8 3.876 2.072 -8.977 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.417 3.252 -8.505 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.813 1.584 -7.970 1.00 0.00 C ATOM 105 NE1 TRP A 8 3.987 3.528 -7.280 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.867 2.534 -6.907 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.622 0.433 -7.842 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.679 2.353 -5.777 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.446 0.246 -6.716 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.472 1.199 -5.683 1.00 0.00 C ATOM 0 H TRP A 8 1.403 2.712 -10.078 1.00 0.00 H new ATOM 0 HA TRP A 8 2.009 0.258 -11.289 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.236 0.693 -10.534 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.516 2.204 -11.053 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.707 3.887 -9.013 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.784 4.358 -6.723 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.608 -0.315 -8.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.693 3.092 -4.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.063 -0.637 -6.645 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.101 1.043 -4.819 1.00 0.00 H new ATOM 121 N LEU A 9 1.639 0.071 -8.012 1.00 0.00 N ATOM 122 CA LEU A 9 1.398 -0.860 -6.916 1.00 0.00 C ATOM 123 C LEU A 9 0.142 -1.695 -7.166 1.00 0.00 C ATOM 124 O LEU A 9 0.154 -2.893 -6.908 1.00 0.00 O ATOM 125 CB LEU A 9 1.299 -0.110 -5.581 1.00 0.00 C ATOM 126 CG LEU A 9 2.680 0.267 -5.031 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.552 1.441 -4.055 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.339 -0.922 -4.319 1.00 0.00 C ATOM 0 H LEU A 9 1.542 1.051 -7.745 1.00 0.00 H new ATOM 0 HA LEU A 9 2.246 -1.543 -6.863 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.703 0.793 -5.716 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.776 -0.731 -4.854 1.00 0.00 H new ATOM 0 HG LEU A 9 3.309 0.556 -5.873 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.537 1.702 -3.669 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.126 2.300 -4.573 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.902 1.157 -3.228 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.316 -0.623 -3.940 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.710 -1.242 -3.488 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.459 -1.746 -5.022 1.00 0.00 H new ATOM 140 N ALA A 10 -0.933 -1.084 -7.676 1.00 0.00 N ATOM 141 CA ALA A 10 -2.159 -1.797 -8.009 1.00 0.00 C ATOM 142 C ALA A 10 -1.882 -2.896 -9.041 1.00 0.00 C ATOM 143 O ALA A 10 -2.275 -4.043 -8.839 1.00 0.00 O ATOM 144 CB ALA A 10 -3.218 -0.807 -8.497 1.00 0.00 C ATOM 0 H ALA A 10 -0.972 -0.083 -7.867 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.545 -2.288 -7.116 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.133 -1.345 -8.745 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.426 -0.080 -7.712 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.851 -0.289 -9.383 1.00 0.00 H new ATOM 150 N GLU A 11 -1.166 -2.554 -10.120 1.00 0.00 N ATOM 151 CA GLU A 11 -0.719 -3.507 -11.128 1.00 0.00 C ATOM 152 C GLU A 11 0.148 -4.604 -10.503 1.00 0.00 C ATOM 153 O GLU A 11 -0.025 -5.778 -10.824 1.00 0.00 O ATOM 154 CB GLU A 11 0.053 -2.777 -12.234 1.00 0.00 C ATOM 155 CG GLU A 11 -0.876 -1.882 -13.064 1.00 0.00 C ATOM 156 CD GLU A 11 -0.126 -1.018 -14.074 1.00 0.00 C ATOM 157 OE1 GLU A 11 1.074 -1.287 -14.301 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.776 -0.093 -14.608 1.00 0.00 O ATOM 0 H GLU A 11 -0.881 -1.594 -10.314 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.597 -3.983 -11.564 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.844 -2.172 -11.790 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.537 -3.506 -12.885 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.596 -2.506 -13.592 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.444 -1.237 -12.394 1.00 0.00 H new ATOM 165 N LYS A 12 1.070 -4.228 -9.608 1.00 0.00 N ATOM 166 CA LYS A 12 1.935 -5.167 -8.907 1.00 0.00 C ATOM 167 C LYS A 12 1.106 -6.187 -8.117 1.00 0.00 C ATOM 168 O LYS A 12 1.398 -7.380 -8.165 1.00 0.00 O ATOM 169 CB LYS A 12 2.908 -4.402 -7.999 1.00 0.00 C ATOM 170 CG LYS A 12 4.051 -5.293 -7.497 1.00 0.00 C ATOM 171 CD LYS A 12 4.900 -4.592 -6.426 1.00 0.00 C ATOM 172 CE LYS A 12 5.493 -3.249 -6.870 1.00 0.00 C ATOM 173 NZ LYS A 12 6.312 -3.375 -8.087 1.00 0.00 N ATOM 0 H LYS A 12 1.233 -3.254 -9.353 1.00 0.00 H new ATOM 0 HA LYS A 12 2.520 -5.725 -9.638 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.323 -3.555 -8.545 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.364 -3.996 -7.146 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.639 -6.215 -7.087 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.687 -5.574 -8.337 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.285 -4.430 -5.541 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.713 -5.256 -6.132 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.685 -2.539 -7.050 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.103 -2.840 -6.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.746 -2.457 -8.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.059 -4.082 -7.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.711 -3.675 -8.881 1.00 0.00 H new ATOM 187 N TYR A 13 0.069 -5.723 -7.407 1.00 0.00 N ATOM 188 CA TYR A 13 -0.810 -6.572 -6.614 1.00 0.00 C ATOM 189 C TYR A 13 -1.561 -7.562 -7.508 1.00 0.00 C ATOM 190 O TYR A 13 -1.615 -8.748 -7.187 1.00 0.00 O ATOM 191 CB TYR A 13 -1.796 -5.726 -5.795 1.00 0.00 C ATOM 192 CG TYR A 13 -1.218 -4.651 -4.886 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.095 -4.730 -4.375 1.00 0.00 C ATOM 194 CD2 TYR A 13 -2.034 -3.561 -4.526 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.580 -3.729 -3.516 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.546 -2.559 -3.670 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.244 -2.650 -3.153 1.00 0.00 C ATOM 198 OH TYR A 13 0.217 -1.689 -2.302 1.00 0.00 O ATOM 0 H TYR A 13 -0.180 -4.735 -7.371 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.192 -7.141 -5.919 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.483 -5.244 -6.491 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.389 -6.403 -5.180 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.729 -5.562 -4.645 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.041 -3.495 -4.910 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.588 -3.789 -3.134 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.173 -1.719 -3.410 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.481 -1.016 -2.159 1.00 0.00 H new