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= -0.353 X(o=-0.35,f=-0.35) USER MOD Single : A 12 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0301) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.425 5.046 -7.275 1.00 0.00 N ATOM 63 CA LEU A 6 -0.441 3.990 -6.771 1.00 0.00 C ATOM 64 C LEU A 6 -0.713 2.947 -7.854 1.00 0.00 C ATOM 65 O LEU A 6 -0.678 1.758 -7.558 1.00 0.00 O ATOM 66 CB LEU A 6 -1.721 4.654 -6.236 1.00 0.00 C ATOM 67 CG LEU A 6 -2.760 3.748 -5.547 1.00 0.00 C ATOM 68 CD1 LEU A 6 -3.713 3.061 -6.534 1.00 0.00 C ATOM 69 CD2 LEU A 6 -2.128 2.738 -4.580 1.00 0.00 C ATOM 0 HA LEU A 6 0.037 3.444 -5.958 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.427 5.428 -5.527 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.213 5.156 -7.069 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.367 4.425 -4.946 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.419 2.438 -5.985 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.259 3.817 -7.099 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.139 2.439 -7.221 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.911 2.130 -4.127 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.438 2.094 -5.126 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.586 3.272 -3.800 1.00 0.00 H new ATOM 81 N GLN A 7 -0.973 3.361 -9.102 1.00 0.00 N ATOM 82 CA GLN A 7 -1.252 2.427 -10.190 1.00 0.00 C ATOM 83 C GLN A 7 -0.145 1.383 -10.349 1.00 0.00 C ATOM 84 O GLN A 7 -0.452 0.208 -10.519 1.00 0.00 O ATOM 85 CB GLN A 7 -1.502 3.174 -11.507 1.00 0.00 C ATOM 86 CG GLN A 7 -2.880 3.849 -11.537 1.00 0.00 C ATOM 87 CD GLN A 7 -4.029 2.845 -11.405 1.00 0.00 C ATOM 88 OE1 GLN A 7 -4.850 2.967 -10.498 1.00 0.00 O ATOM 89 NE2 GLN A 7 -4.071 1.849 -12.301 1.00 0.00 N ATOM 0 H GLN A 7 -0.995 4.342 -9.379 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.163 1.889 -9.927 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.727 3.927 -11.648 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.423 2.475 -12.340 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.942 4.576 -10.727 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.990 4.401 -12.470 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.365 1.793 -13.035 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.809 1.147 -12.249 1.00 0.00 H new ATOM 97 N TRP A 8 1.127 1.788 -10.259 1.00 0.00 N ATOM 98 CA TRP A 8 2.252 0.863 -10.329 1.00 0.00 C ATOM 99 C TRP A 8 2.155 -0.232 -9.250 1.00 0.00 C ATOM 100 O TRP A 8 2.401 -1.400 -9.542 1.00 0.00 O ATOM 101 CB TRP A 8 3.570 1.648 -10.282 1.00 0.00 C ATOM 102 CG TRP A 8 3.968 2.195 -8.949 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.479 3.320 -8.389 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.915 1.646 -7.984 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.048 3.508 -7.148 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.964 2.521 -6.860 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.719 0.488 -7.931 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.786 2.275 -5.750 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.528 0.218 -6.811 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.576 1.116 -5.730 1.00 0.00 C ATOM 0 H TRP A 8 1.399 2.763 -10.136 1.00 0.00 H new ATOM 0 HA TRP A 8 2.222 0.332 -11.280 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.369 0.997 -10.637 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.499 2.478 -10.985 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.751 3.975 -8.844 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.820 4.280 -6.522 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.714 -0.202 -8.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.810 2.968 -4.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.117 -0.687 -6.782 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.219 0.914 -4.886 1.00 0.00 H new ATOM 121 N LEU A 9 1.752 0.132 -8.022 1.00 0.00 N ATOM 122 CA LEU A 9 1.529 -0.807 -6.924 1.00 0.00 C ATOM 123 C LEU A 9 0.305 -1.689 -7.176 1.00 0.00 C ATOM 124 O LEU A 9 0.382 -2.899 -6.996 1.00 0.00 O ATOM 125 CB LEU A 9 1.375 -0.052 -5.593 1.00 0.00 C ATOM 126 CG LEU A 9 2.728 0.362 -4.997 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.553 1.541 -4.038 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.357 -0.797 -4.219 1.00 0.00 C ATOM 0 H LEU A 9 1.571 1.103 -7.766 1.00 0.00 H new ATOM 0 HA LEU A 9 2.402 -1.457 -6.865 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.763 0.836 -5.751 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.844 -0.682 -4.880 1.00 0.00 H new ATOM 0 HG LEU A 9 3.377 0.646 -5.826 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.522 1.821 -3.625 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.130 2.389 -4.577 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.882 1.255 -3.228 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.315 -0.481 -3.806 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.692 -1.094 -3.408 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.513 -1.643 -4.889 1.00 0.00 H new ATOM 140 N ALA A 10 -0.829 -1.105 -7.576 1.00 0.00 N ATOM 141 CA ALA A 10 -2.060 -1.850 -7.809 1.00 0.00 C ATOM 142 C ALA A 10 -1.876 -2.893 -8.916 1.00 0.00 C ATOM 143 O ALA A 10 -2.327 -4.028 -8.786 1.00 0.00 O ATOM 144 CB ALA A 10 -3.195 -0.881 -8.134 1.00 0.00 C ATOM 0 H ALA A 10 -0.914 -0.103 -7.746 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.319 -2.394 -6.901 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.114 -1.442 -8.308 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.340 -0.197 -7.298 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.943 -0.312 -9.029 1.00 0.00 H new ATOM 150 N GLU A 11 -1.178 -2.517 -9.991 1.00 0.00 N ATOM 151 CA GLU A 11 -0.782 -3.421 -11.057 1.00 0.00 C ATOM 152 C GLU A 11 0.090 -4.551 -10.507 1.00 0.00 C ATOM 153 O GLU A 11 -0.113 -5.700 -10.884 1.00 0.00 O ATOM 154 CB GLU A 11 -0.034 -2.638 -12.139 1.00 0.00 C ATOM 155 CG GLU A 11 -1.003 -1.765 -12.944 1.00 0.00 C ATOM 156 CD GLU A 11 -0.249 -0.782 -13.832 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.397 -1.263 -14.790 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.328 0.429 -13.542 1.00 0.00 O ATOM 0 H GLU A 11 -0.870 -1.556 -10.141 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.674 -3.869 -11.495 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.731 -2.012 -11.679 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.480 -3.330 -12.806 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.643 -2.398 -13.559 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.656 -1.218 -12.263 1.00 0.00 H new ATOM 165 N LYS A 12 1.040 -4.241 -9.615 1.00 0.00 N ATOM 166 CA LYS A 12 1.871 -5.244 -8.954 1.00 0.00 C ATOM 167 C LYS A 12 0.990 -6.246 -8.198 1.00 0.00 C ATOM 168 O LYS A 12 1.168 -7.453 -8.345 1.00 0.00 O ATOM 169 CB LYS A 12 2.895 -4.552 -8.036 1.00 0.00 C ATOM 170 CG LYS A 12 4.158 -5.377 -7.746 1.00 0.00 C ATOM 171 CD LYS A 12 3.960 -6.465 -6.681 1.00 0.00 C ATOM 172 CE LYS A 12 5.277 -7.178 -6.357 1.00 0.00 C ATOM 173 NZ LYS A 12 5.768 -7.969 -7.499 1.00 0.00 N ATOM 0 H LYS A 12 1.251 -3.283 -9.334 1.00 0.00 H new ATOM 0 HA LYS A 12 2.431 -5.809 -9.699 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.191 -3.607 -8.492 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.410 -4.311 -7.090 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.495 -5.845 -8.671 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.952 -4.705 -7.421 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.554 -6.018 -5.774 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.228 -7.192 -7.033 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.029 -6.441 -6.075 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.134 -7.832 -5.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.604 -8.516 -7.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.022 -8.620 -7.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.025 -7.330 -8.278 1.00 0.00 H new ATOM 187 N TYR A 13 0.023 -5.743 -7.417 1.00 0.00 N ATOM 188 CA TYR A 13 -0.901 -6.551 -6.628 1.00 0.00 C ATOM 189 C TYR A 13 -1.643 -7.557 -7.516 1.00 0.00 C ATOM 190 O TYR A 13 -1.718 -8.736 -7.175 1.00 0.00 O ATOM 191 CB TYR A 13 -1.904 -5.659 -5.877 1.00 0.00 C ATOM 192 CG TYR A 13 -1.365 -4.596 -4.928 1.00 0.00 C ATOM 193 CD1 TYR A 13 -0.019 -4.568 -4.503 1.00 0.00 C ATOM 194 CD2 TYR A 13 -2.259 -3.622 -4.445 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.427 -3.552 -3.639 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.814 -2.609 -3.580 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.470 -2.576 -3.173 1.00 0.00 C ATOM 198 OH TYR A 13 -0.040 -1.599 -2.324 1.00 0.00 O ATOM 0 H TYR A 13 -0.137 -4.740 -7.318 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.317 -7.106 -5.894 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.522 -5.156 -6.621 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.563 -6.311 -5.304 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.669 -5.328 -4.842 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.297 -3.654 -4.742 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.462 -3.522 -3.333 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.504 -1.856 -3.228 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.788 -1.007 -2.101 1.00 0.00 H new