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= -0.145 X(o=-0.14,f=-0.014) USER MOD Single : A 12 LYS NZ :NH3+ -122:sc= -0.109 (180deg=-1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.843 5.104 -7.357 1.00 0.00 N ATOM 63 CA LEU A 6 -0.268 4.292 -6.869 1.00 0.00 C ATOM 64 C LEU A 6 -0.583 3.203 -7.890 1.00 0.00 C ATOM 65 O LEU A 6 -0.685 2.028 -7.542 1.00 0.00 O ATOM 66 CB LEU A 6 -1.470 5.221 -6.618 1.00 0.00 C ATOM 67 CG LEU A 6 -2.750 4.588 -6.041 1.00 0.00 C ATOM 68 CD1 LEU A 6 -3.587 3.823 -7.074 1.00 0.00 C ATOM 69 CD2 LEU A 6 -2.471 3.711 -4.816 1.00 0.00 C ATOM 0 HA LEU A 6 -0.016 3.795 -5.932 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.149 6.010 -5.938 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.728 5.700 -7.563 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.352 5.438 -5.721 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.471 3.407 -6.590 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.894 4.503 -7.869 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.991 3.015 -7.498 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.407 3.290 -4.449 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.794 2.903 -5.093 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.014 4.315 -4.033 1.00 0.00 H new ATOM 81 N GLN A 7 -0.742 3.607 -9.154 1.00 0.00 N ATOM 82 CA GLN A 7 -1.092 2.736 -10.262 1.00 0.00 C ATOM 83 C GLN A 7 -0.138 1.540 -10.359 1.00 0.00 C ATOM 84 O GLN A 7 -0.590 0.421 -10.592 1.00 0.00 O ATOM 85 CB GLN A 7 -1.112 3.580 -11.544 1.00 0.00 C ATOM 86 CG GLN A 7 -1.532 2.820 -12.807 1.00 0.00 C ATOM 87 CD GLN A 7 -2.992 2.389 -12.745 1.00 0.00 C ATOM 88 OE1 GLN A 7 -3.867 3.096 -13.239 1.00 0.00 O ATOM 89 NE2 GLN A 7 -3.241 1.233 -12.122 1.00 0.00 N ATOM 0 H GLN A 7 -0.625 4.581 -9.435 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.081 2.306 -10.104 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.792 4.419 -11.399 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.118 3.999 -11.702 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.376 3.452 -13.681 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.898 1.942 -12.931 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.472 0.688 -11.731 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.200 0.895 -12.038 1.00 0.00 H new ATOM 97 N TRP A 8 1.166 1.770 -10.148 1.00 0.00 N ATOM 98 CA TRP A 8 2.185 0.725 -10.140 1.00 0.00 C ATOM 99 C TRP A 8 1.916 -0.340 -9.070 1.00 0.00 C ATOM 100 O TRP A 8 2.086 -1.527 -9.336 1.00 0.00 O ATOM 101 CB TRP A 8 3.584 1.335 -9.972 1.00 0.00 C ATOM 102 CG TRP A 8 3.928 1.904 -8.626 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.437 3.051 -8.113 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.803 1.361 -7.591 1.00 0.00 C ATOM 105 NE1 TRP A 8 3.977 3.294 -6.869 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.836 2.281 -6.500 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.541 0.167 -7.442 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.582 2.042 -5.336 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.258 -0.100 -6.261 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.299 0.842 -5.219 1.00 0.00 C ATOM 0 H TRP A 8 1.542 2.703 -9.976 1.00 0.00 H new ATOM 0 HA TRP A 8 2.140 0.221 -11.105 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.319 0.566 -10.211 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.698 2.127 -10.713 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.721 3.690 -8.608 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.769 4.113 -6.298 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.556 -0.553 -8.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.604 2.772 -4.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.782 -1.038 -6.154 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.881 0.643 -4.331 1.00 0.00 H new ATOM 121 N LEU A 9 1.497 0.075 -7.867 1.00 0.00 N ATOM 122 CA LEU A 9 1.179 -0.837 -6.775 1.00 0.00 C ATOM 123 C LEU A 9 -0.054 -1.662 -7.128 1.00 0.00 C ATOM 124 O LEU A 9 -0.019 -2.888 -7.054 1.00 0.00 O ATOM 125 CB LEU A 9 0.975 -0.057 -5.467 1.00 0.00 C ATOM 126 CG LEU A 9 2.315 0.437 -4.909 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.126 1.650 -3.999 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.035 -0.662 -4.125 1.00 0.00 C ATOM 0 H LEU A 9 1.371 1.059 -7.629 1.00 0.00 H new ATOM 0 HA LEU A 9 2.014 -1.521 -6.626 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.315 0.792 -5.645 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.483 -0.694 -4.732 1.00 0.00 H new ATOM 0 HG LEU A 9 2.923 0.722 -5.768 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.095 1.975 -3.620 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.667 2.461 -4.564 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.481 1.380 -3.162 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.981 -0.277 -3.744 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.411 -0.982 -3.291 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.227 -1.511 -4.781 1.00 0.00 H new ATOM 140 N ALA A 10 -1.132 -0.992 -7.542 1.00 0.00 N ATOM 141 CA ALA A 10 -2.362 -1.643 -7.968 1.00 0.00 C ATOM 142 C ALA A 10 -2.099 -2.698 -9.056 1.00 0.00 C ATOM 143 O ALA A 10 -2.664 -3.791 -9.007 1.00 0.00 O ATOM 144 CB ALA A 10 -3.352 -0.567 -8.418 1.00 0.00 C ATOM 0 H ALA A 10 -1.171 0.026 -7.589 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.797 -2.191 -7.132 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.280 -1.039 -8.741 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.558 0.108 -7.587 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.924 -0.003 -9.247 1.00 0.00 H new ATOM 150 N GLU A 11 -1.213 -2.388 -10.012 1.00 0.00 N ATOM 151 CA GLU A 11 -0.783 -3.314 -11.053 1.00 0.00 C ATOM 152 C GLU A 11 0.045 -4.477 -10.493 1.00 0.00 C ATOM 153 O GLU A 11 -0.201 -5.624 -10.862 1.00 0.00 O ATOM 154 CB GLU A 11 0.006 -2.562 -12.134 1.00 0.00 C ATOM 155 CG GLU A 11 -0.936 -1.780 -13.057 1.00 0.00 C ATOM 156 CD GLU A 11 -0.163 -1.004 -14.118 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.662 -0.154 -13.719 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.412 -1.271 -15.315 1.00 0.00 O ATOM 0 H GLU A 11 -0.772 -1.471 -10.080 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.680 -3.747 -11.496 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.712 -1.877 -11.664 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.591 -3.270 -12.721 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.628 -2.469 -13.541 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.536 -1.089 -12.465 1.00 0.00 H new ATOM 165 N LYS A 12 1.040 -4.211 -9.635 1.00 0.00 N ATOM 166 CA LYS A 12 1.931 -5.272 -9.175 1.00 0.00 C ATOM 167 C LYS A 12 1.202 -6.297 -8.300 1.00 0.00 C ATOM 168 O LYS A 12 1.569 -7.471 -8.302 1.00 0.00 O ATOM 169 CB LYS A 12 3.215 -4.728 -8.530 1.00 0.00 C ATOM 170 CG LYS A 12 3.120 -4.425 -7.031 1.00 0.00 C ATOM 171 CD LYS A 12 4.337 -3.657 -6.491 1.00 0.00 C ATOM 172 CE LYS A 12 5.689 -4.343 -6.734 1.00 0.00 C ATOM 173 NZ LYS A 12 6.250 -4.031 -8.062 1.00 0.00 N ATOM 0 H LYS A 12 1.242 -3.286 -9.254 1.00 0.00 H new ATOM 0 HA LYS A 12 2.260 -5.813 -10.062 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.015 -5.451 -8.687 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.504 -3.815 -9.050 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.218 -3.844 -6.841 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.017 -5.362 -6.483 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.359 -2.669 -6.950 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.209 -3.507 -5.419 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.394 -4.032 -5.963 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.568 -5.422 -6.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.403 -4.914 -8.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.587 -3.425 -8.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.157 -3.534 -7.948 1.00 0.00 H new ATOM 187 N TYR A 13 0.166 -5.860 -7.570 1.00 0.00 N ATOM 188 CA TYR A 13 -0.633 -6.725 -6.714 1.00 0.00 C ATOM 189 C TYR A 13 -1.300 -7.839 -7.527 1.00 0.00 C ATOM 190 O TYR A 13 -1.121 -9.014 -7.211 1.00 0.00 O ATOM 191 CB TYR A 13 -1.689 -5.904 -5.958 1.00 0.00 C ATOM 192 CG TYR A 13 -1.204 -4.788 -5.046 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.131 -4.711 -4.594 1.00 0.00 C ATOM 194 CD2 TYR A 13 -2.137 -3.829 -4.609 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.514 -3.701 -3.694 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.754 -2.822 -3.708 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.433 -2.769 -3.234 1.00 0.00 C ATOM 198 OH TYR A 13 -0.076 -1.810 -2.332 1.00 0.00 O ATOM 0 H TYR A 13 -0.137 -4.886 -7.562 1.00 0.00 H new ATOM 0 HA TYR A 13 0.033 -7.191 -5.987 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.362 -5.465 -6.695 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.281 -6.594 -5.357 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.860 -5.429 -4.940 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.154 -3.868 -4.969 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.538 -3.641 -3.355 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.475 -2.088 -3.380 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.853 -1.250 -2.125 1.00 0.00 H new