USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 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+ -174:sc= 0 (180deg=-0.0365) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 70:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.760 -0.049 -0.877 1.00 25.00 N ATOM 30 CA LEU A 3 -17.518 -1.493 -0.801 1.00 25.00 C ATOM 31 C LEU A 3 -18.259 -2.152 -1.959 1.00 25.00 C ATOM 32 O LEU A 3 -17.742 -3.052 -2.618 1.00 25.00 O ATOM 33 CB LEU A 3 -17.999 -2.064 0.539 1.00 25.00 C ATOM 34 CG LEU A 3 -17.469 -3.457 0.911 1.00 25.00 C ATOM 35 CD1 LEU A 3 -15.981 -3.404 1.266 1.00 25.00 C ATOM 36 CD2 LEU A 3 -18.254 -4.005 2.101 1.00 25.00 C ATOM 0 HA LEU A 3 -16.449 -1.693 -0.870 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -17.717 -1.368 1.329 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -19.088 -2.105 0.523 1.00 25.00 H new ATOM 0 HG LEU A 3 -17.596 -4.111 0.048 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -15.633 -4.404 1.525 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -15.416 -3.033 0.411 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -15.833 -2.737 2.115 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -17.876 -4.993 2.362 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -18.138 -3.335 2.953 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -19.309 -4.078 1.838 1.00 25.00 H new ATOM 48 N LYS A 4 -19.447 -1.639 -2.256 1.00 25.00 N ATOM 49 CA LYS A 4 -20.226 -2.126 -3.394 1.00 25.00 C ATOM 50 C LYS A 4 -19.562 -1.752 -4.704 1.00 25.00 C ATOM 51 O LYS A 4 -19.597 -2.522 -5.649 1.00 25.00 O ATOM 52 CB LYS A 4 -21.636 -1.546 -3.382 1.00 25.00 C ATOM 53 CG LYS A 4 -22.438 -1.922 -2.164 1.00 25.00 C ATOM 54 CD LYS A 4 -23.844 -1.396 -2.316 1.00 25.00 C ATOM 55 CE LYS A 4 -24.683 -1.639 -1.065 1.00 25.00 C ATOM 56 NZ LYS A 4 -24.829 -3.094 -0.750 1.00 25.00 N ATOM 0 H LYS A 4 -19.893 -0.889 -1.728 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.278 -3.211 -3.305 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -21.572 -0.460 -3.442 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -22.165 -1.884 -4.273 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -22.453 -3.005 -2.043 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -21.977 -1.508 -1.268 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -23.810 -0.327 -2.528 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -24.320 -1.876 -3.171 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -24.222 -1.131 -0.218 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -25.671 -1.199 -1.202 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -25.488 -3.213 0.046 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -25.199 -3.594 -1.584 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -23.902 -3.488 -0.493 1.00 25.00 H new ATOM 70 N TRP A 5 -18.942 -0.583 -4.761 1.00 25.00 N ATOM 71 CA TRP A 5 -18.234 -0.148 -5.969 1.00 25.00 C ATOM 72 C TRP A 5 -17.106 -1.134 -6.281 1.00 25.00 C ATOM 73 O TRP A 5 -17.009 -1.632 -7.397 1.00 25.00 O ATOM 74 CB TRP A 5 -17.688 1.273 -5.773 1.00 25.00 C ATOM 75 CG TRP A 5 -16.929 1.821 -6.947 1.00 25.00 C ATOM 76 CD1 TRP A 5 -17.410 2.107 -8.185 1.00 25.00 C ATOM 77 CD2 TRP A 5 -15.532 2.179 -6.993 1.00 25.00 C ATOM 78 NE1 TRP A 5 -16.439 2.608 -9.001 1.00 25.00 N ATOM 79 CE2 TRP A 5 -15.268 2.679 -8.303 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.475 2.130 -6.060 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -13.991 3.137 -8.695 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.186 2.584 -6.454 1.00 25.00 C ATOM 83 CH2 TRP A 5 -12.962 3.084 -7.770 1.00 25.00 C ATOM 0 H TRP A 5 -18.911 0.084 -3.990 1.00 25.00 H new ATOM 0 HA TRP A 5 -18.923 -0.131 -6.814 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.521 1.940 -5.553 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.035 1.280 -4.900 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -18.436 1.956 -8.486 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -16.567 2.885 -9.974 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.642 1.753 -5.062 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -13.821 3.519 -9.691 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.369 2.550 -5.749 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -11.976 3.426 -8.049 1.00 25.00 H new ATOM 94 N ILE A 6 -16.318 -1.491 -5.275 1.00 25.00 N ATOM 95 CA ILE A 6 -15.246 -2.478 -5.455 1.00 25.00 C ATOM 96 C ILE A 6 -15.829 -3.849 -5.822 1.00 25.00 C ATOM 97 O ILE A 6 -15.309 -4.533 -6.702 1.00 25.00 O ATOM 98 CB ILE A 6 -14.369 -2.609 -4.160 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.671 -1.269 -3.824 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.313 -3.733 -4.311 1.00 25.00 C ATOM 101 CD1 ILE A 6 -12.614 -0.774 -4.851 1.00 25.00 C ATOM 0 H ILE A 6 -16.395 -1.118 -4.329 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.612 -2.128 -6.270 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.037 -2.870 -3.339 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -14.436 -0.500 -3.721 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -13.186 -1.368 -2.853 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.720 -3.800 -3.399 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.816 -4.684 -4.488 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.659 -3.507 -5.153 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.192 0.172 -4.512 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -11.819 -1.514 -4.941 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -13.089 -0.632 -5.822 1.00 25.00 H new ATOM 113 N LYS A 7 -16.929 -4.243 -5.192 1.00 25.00 N ATOM 114 CA LYS A 7 -17.545 -5.535 -5.475 1.00 25.00 C ATOM 115 C LYS A 7 -18.070 -5.570 -6.915 1.00 25.00 C ATOM 116 O LYS A 7 -17.983 -6.600 -7.584 1.00 25.00 O ATOM 117 CB LYS A 7 -18.629 -5.785 -4.409 1.00 25.00 C ATOM 118 CG LYS A 7 -19.825 -6.615 -4.819 1.00 25.00 C ATOM 119 CD LYS A 7 -20.982 -5.711 -5.181 1.00 25.00 C ATOM 120 CE LYS A 7 -22.182 -6.542 -5.630 1.00 25.00 C ATOM 121 NZ LYS A 7 -23.355 -5.696 -6.032 1.00 25.00 N ATOM 0 H LYS A 7 -17.412 -3.689 -4.484 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.821 -6.348 -5.413 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -18.157 -6.272 -3.555 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -18.992 -4.817 -4.064 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -19.566 -7.246 -5.669 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -20.113 -7.280 -4.005 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -21.256 -5.098 -4.322 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -20.684 -5.029 -5.978 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -21.889 -7.172 -6.470 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -22.480 -7.209 -4.821 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -24.141 -6.310 -6.328 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -23.656 -5.113 -5.225 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -23.082 -5.078 -6.823 1.00 25.00 H new ATOM 135 N THR A 8 -18.553 -4.440 -7.410 1.00 25.00 N ATOM 136 CA THR A 8 -19.016 -4.340 -8.797 1.00 25.00 C ATOM 137 C THR A 8 -17.835 -4.452 -9.763 1.00 25.00 C ATOM 138 O THR A 8 -17.916 -5.148 -10.777 1.00 25.00 O ATOM 139 CB THR A 8 -19.736 -2.988 -9.050 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.742 -2.794 -8.053 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.419 -2.965 -10.400 1.00 25.00 C ATOM 0 H THR A 8 -18.637 -3.575 -6.876 1.00 25.00 H new ATOM 0 HA THR A 8 -19.716 -5.158 -8.967 1.00 25.00 H new ATOM 0 HB THR A 8 -18.981 -2.202 -9.015 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.316 -2.617 -7.188 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.912 -2.003 -10.542 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.678 -3.112 -11.185 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.160 -3.763 -10.447 1.00 25.00 H new ATOM 149 N LEU A 9 -16.732 -3.790 -9.436 1.00 25.00 N ATOM 150 CA LEU A 9 -15.535 -3.817 -10.281 1.00 25.00 C ATOM 151 C LEU A 9 -14.957 -5.224 -10.382 1.00 25.00 C ATOM 152 O LEU A 9 -14.565 -5.662 -11.465 1.00 25.00 O ATOM 153 CB LEU A 9 -14.466 -2.878 -9.713 1.00 25.00 C ATOM 154 CG LEU A 9 -14.741 -1.375 -9.870 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.796 -0.600 -8.969 1.00 25.00 C ATOM 156 CD2 LEU A 9 -14.564 -0.927 -11.318 1.00 25.00 C ATOM 0 H LEU A 9 -16.637 -3.226 -8.591 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.829 -3.487 -11.277 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.345 -3.097 -8.652 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.516 -3.106 -10.196 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.774 -1.178 -9.585 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -13.986 0.468 -9.076 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -13.957 -0.896 -7.932 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.765 -0.815 -9.251 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -14.766 0.141 -11.396 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -13.542 -1.127 -11.638 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.258 -1.475 -11.956 1.00 25.00 H new ATOM 168 N LEU A 10 -14.941 -5.937 -9.264 1.00 25.00 N ATOM 169 CA LEU A 10 -14.437 -7.315 -9.212 1.00 25.00 C ATOM 170 C LEU A 10 -15.495 -8.323 -9.670 1.00 25.00 C ATOM 171 O LEU A 10 -15.304 -9.535 -9.615 1.00 25.00 O ATOM 172 CB LEU A 10 -14.009 -7.660 -7.778 1.00 25.00 C ATOM 173 CG LEU A 10 -12.803 -6.897 -7.205 1.00 25.00 C ATOM 174 CD1 LEU A 10 -12.647 -7.235 -5.721 1.00 25.00 C ATOM 175 CD2 LEU A 10 -11.518 -7.257 -7.949 1.00 25.00 C ATOM 0 H LEU A 10 -15.274 -5.584 -8.367 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.584 -7.378 -9.888 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -14.861 -7.489 -7.120 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -13.785 -8.726 -7.739 1.00 25.00 H new ATOM 0 HG LEU A 10 -12.981 -5.829 -7.329 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -11.793 -6.695 -5.313 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -13.550 -6.944 -5.185 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -12.487 -8.307 -5.607 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -10.683 -6.702 -7.522 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -11.330 -8.326 -7.854 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.623 -7.000 -9.003 1.00 25.00 H new