USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 66:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.780 -0.098 -0.870 1.00 25.00 N ATOM 30 CA LEU A 3 -17.586 -1.550 -0.831 1.00 25.00 C ATOM 31 C LEU A 3 -18.288 -2.141 -2.032 1.00 25.00 C ATOM 32 O LEU A 3 -17.705 -2.948 -2.736 1.00 25.00 O ATOM 33 CB LEU A 3 -18.149 -2.146 0.470 1.00 25.00 C ATOM 34 CG LEU A 3 -17.103 -2.383 1.583 1.00 25.00 C ATOM 35 CD1 LEU A 3 -16.492 -1.038 2.065 1.00 25.00 C ATOM 36 CD2 LEU A 3 -17.722 -3.101 2.747 1.00 25.00 C ATOM 0 HA LEU A 3 -16.522 -1.785 -0.858 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -18.921 -1.479 0.853 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -18.633 -3.095 0.238 1.00 25.00 H new ATOM 0 HG LEU A 3 -16.308 -3.001 1.165 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -15.759 -1.231 2.848 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -16.005 -0.539 1.227 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -17.283 -0.399 2.458 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -16.969 -3.258 3.520 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -18.538 -2.502 3.152 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -18.109 -4.065 2.416 1.00 25.00 H new ATOM 48 N LYS A 4 -19.487 -1.648 -2.319 1.00 25.00 N ATOM 49 CA LYS A 4 -20.241 -2.077 -3.487 1.00 25.00 C ATOM 50 C LYS A 4 -19.505 -1.716 -4.744 1.00 25.00 C ATOM 51 O LYS A 4 -19.428 -2.518 -5.656 1.00 25.00 O ATOM 52 CB LYS A 4 -21.636 -1.436 -3.458 1.00 25.00 C ATOM 53 CG LYS A 4 -22.700 -2.086 -4.358 1.00 25.00 C ATOM 54 CD LYS A 4 -24.000 -1.266 -4.322 1.00 25.00 C ATOM 55 CE LYS A 4 -25.158 -2.047 -4.970 1.00 25.00 C ATOM 56 NZ LYS A 4 -26.457 -1.319 -4.742 1.00 25.00 N ATOM 0 H LYS A 4 -19.960 -0.944 -1.752 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.355 -3.161 -3.469 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -22.000 -1.453 -2.431 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -21.538 -0.389 -3.744 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -22.331 -2.151 -5.381 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.895 -3.105 -4.025 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -24.253 -1.022 -3.290 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -23.854 -0.322 -4.846 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -24.978 -2.162 -6.039 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -25.214 -3.050 -4.547 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -27.235 -1.851 -5.182 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -26.631 -1.232 -3.720 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -26.403 -0.371 -5.166 1.00 25.00 H new ATOM 70 N TRP A 5 -18.942 -0.513 -4.794 1.00 25.00 N ATOM 71 CA TRP A 5 -18.180 -0.066 -5.967 1.00 25.00 C ATOM 72 C TRP A 5 -17.018 -0.995 -6.284 1.00 25.00 C ATOM 73 O TRP A 5 -16.838 -1.423 -7.425 1.00 25.00 O ATOM 74 CB TRP A 5 -17.677 1.350 -5.724 1.00 25.00 C ATOM 75 CG TRP A 5 -16.991 1.969 -6.877 1.00 25.00 C ATOM 76 CD1 TRP A 5 -17.569 2.596 -7.912 1.00 25.00 C ATOM 77 CD2 TRP A 5 -15.566 2.060 -7.132 1.00 25.00 C ATOM 78 NE1 TRP A 5 -16.655 3.085 -8.788 1.00 25.00 N ATOM 79 CE2 TRP A 5 -15.410 2.759 -8.360 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.419 1.615 -6.443 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -14.136 3.031 -8.909 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.138 1.864 -7.012 1.00 25.00 C ATOM 83 CH2 TRP A 5 -13.011 2.588 -8.231 1.00 25.00 C ATOM 0 H TRP A 5 -18.996 0.172 -4.040 1.00 25.00 H new ATOM 0 HA TRP A 5 -18.843 -0.083 -6.832 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.522 1.978 -5.442 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -16.993 1.337 -4.876 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -18.637 2.700 -8.034 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -16.870 3.613 -9.633 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.511 1.095 -5.501 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -14.041 3.573 -9.838 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.252 1.499 -6.513 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -12.029 2.794 -8.631 1.00 25.00 H new ATOM 94 N ILE A 6 -16.277 -1.395 -5.262 1.00 25.00 N ATOM 95 CA ILE A 6 -15.188 -2.346 -5.413 1.00 25.00 C ATOM 96 C ILE A 6 -15.716 -3.709 -5.830 1.00 25.00 C ATOM 97 O ILE A 6 -15.189 -4.314 -6.754 1.00 25.00 O ATOM 98 CB ILE A 6 -14.409 -2.473 -4.057 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.690 -1.154 -3.714 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.400 -3.631 -4.108 1.00 25.00 C ATOM 101 CD1 ILE A 6 -13.325 -1.012 -2.218 1.00 25.00 C ATOM 0 H ILE A 6 -16.414 -1.069 -4.305 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.516 -1.984 -6.191 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.136 -2.686 -3.274 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -12.779 -1.082 -4.309 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -14.327 -0.318 -4.004 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.874 -3.697 -3.156 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.928 -4.566 -4.296 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.682 -3.453 -4.908 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.822 -0.059 -2.055 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -14.233 -1.051 -1.617 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -12.662 -1.827 -1.926 1.00 25.00 H new ATOM 113 N LYS A 7 -16.772 -4.185 -5.167 1.00 25.00 N ATOM 114 CA LYS A 7 -17.344 -5.483 -5.491 1.00 25.00 C ATOM 115 C LYS A 7 -17.882 -5.556 -6.926 1.00 25.00 C ATOM 116 O LYS A 7 -17.805 -6.575 -7.591 1.00 25.00 O ATOM 117 CB LYS A 7 -18.456 -5.794 -4.531 1.00 25.00 C ATOM 118 CG LYS A 7 -17.999 -6.051 -3.106 1.00 25.00 C ATOM 119 CD LYS A 7 -19.236 -6.071 -2.212 1.00 25.00 C ATOM 120 CE LYS A 7 -18.904 -6.237 -0.759 1.00 25.00 C ATOM 121 NZ LYS A 7 -20.151 -6.525 0.003 1.00 25.00 N ATOM 0 H LYS A 7 -17.242 -3.691 -4.408 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.541 -6.216 -5.407 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -19.162 -4.963 -4.529 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -18.996 -6.670 -4.890 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -17.467 -7.000 -3.042 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -17.307 -5.274 -2.782 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -19.792 -5.143 -2.349 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -19.891 -6.884 -2.525 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -18.189 -7.049 -0.628 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -18.432 -5.332 -0.377 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -19.923 -6.640 1.011 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -20.819 -5.736 -0.113 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -20.583 -7.400 -0.357 1.00 25.00 H new ATOM 135 N THR A 8 -18.422 -4.438 -7.393 1.00 25.00 N ATOM 136 CA THR A 8 -19.016 -4.353 -8.725 1.00 25.00 C ATOM 137 C THR A 8 -17.872 -4.489 -9.728 1.00 25.00 C ATOM 138 O THR A 8 -17.995 -5.228 -10.709 1.00 25.00 O ATOM 139 CB THR A 8 -19.764 -2.992 -8.944 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.757 -2.816 -7.922 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.456 -2.962 -10.284 1.00 25.00 C ATOM 0 H THR A 8 -18.462 -3.567 -6.864 1.00 25.00 H new ATOM 0 HA THR A 8 -19.758 -5.141 -8.851 1.00 25.00 H new ATOM 0 HB THR A 8 -19.023 -2.194 -8.903 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.317 -2.718 -7.052 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.966 -2.007 -10.409 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.719 -3.086 -11.077 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.184 -3.772 -10.336 1.00 25.00 H new ATOM 149 N LEU A 9 -16.739 -3.833 -9.478 1.00 25.00 N ATOM 150 CA LEU A 9 -15.593 -3.920 -10.388 1.00 25.00 C ATOM 151 C LEU A 9 -14.996 -5.330 -10.397 1.00 25.00 C ATOM 152 O LEU A 9 -14.417 -5.775 -11.404 1.00 25.00 O ATOM 153 CB LEU A 9 -14.533 -2.946 -9.917 1.00 25.00 C ATOM 154 CG LEU A 9 -14.865 -1.458 -10.085 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.918 -0.659 -9.208 1.00 25.00 C ATOM 156 CD2 LEU A 9 -14.699 -1.029 -11.548 1.00 25.00 C ATOM 0 H LEU A 9 -16.589 -3.240 -8.662 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.929 -3.682 -11.397 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.335 -3.137 -8.862 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.610 -3.155 -10.457 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.900 -1.279 -9.794 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -14.136 0.404 -9.311 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -14.048 -0.956 -8.167 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.890 -0.850 -9.515 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -14.939 0.030 -11.646 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -13.669 -1.198 -11.862 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.371 -1.613 -12.177 1.00 25.00 H new ATOM 168 N LEU A 10 -15.120 -6.022 -9.279 1.00 25.00 N ATOM 169 CA LEU A 10 -14.626 -7.387 -9.138 1.00 25.00 C ATOM 170 C LEU A 10 -15.622 -8.412 -9.679 1.00 25.00 C ATOM 171 O LEU A 10 -15.284 -9.558 -9.906 1.00 25.00 O ATOM 172 CB LEU A 10 -14.355 -7.689 -7.667 1.00 25.00 C ATOM 173 CG LEU A 10 -13.142 -6.977 -7.084 1.00 25.00 C ATOM 174 CD1 LEU A 10 -13.231 -7.075 -5.578 1.00 25.00 C ATOM 175 CD2 LEU A 10 -11.789 -7.535 -7.544 1.00 25.00 C ATOM 0 H LEU A 10 -15.567 -5.655 -8.439 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.707 -7.463 -9.719 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -15.235 -7.414 -7.086 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -14.219 -8.764 -7.550 1.00 25.00 H new ATOM 0 HG LEU A 10 -13.172 -5.949 -7.444 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -12.374 -6.573 -5.129 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -14.150 -6.599 -5.236 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -13.233 -8.124 -5.281 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -10.984 -6.967 -7.078 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -11.709 -8.582 -7.253 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.711 -7.453 -8.628 1.00 25.00 H new