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 78:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.766 0.042 -0.885 1.00 25.00 N ATOM 30 CA LEU A 3 -17.719 -1.419 -0.751 1.00 25.00 C ATOM 31 C LEU A 3 -18.469 -2.051 -1.919 1.00 25.00 C ATOM 32 O LEU A 3 -17.984 -2.985 -2.563 1.00 25.00 O ATOM 33 CB LEU A 3 -18.339 -1.862 0.581 1.00 25.00 C ATOM 34 CG LEU A 3 -18.527 -3.377 0.790 1.00 25.00 C ATOM 35 CD1 LEU A 3 -17.244 -4.170 0.564 1.00 25.00 C ATOM 36 CD2 LEU A 3 -19.037 -3.608 2.200 1.00 25.00 C ATOM 0 HA LEU A 3 -16.679 -1.746 -0.763 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -17.714 -1.483 1.389 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -19.313 -1.382 0.679 1.00 25.00 H new ATOM 0 HG LEU A 3 -19.245 -3.733 0.051 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -17.438 -5.230 0.726 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -16.896 -4.016 -0.458 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -16.479 -3.831 1.262 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -19.176 -4.676 2.366 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -18.313 -3.221 2.917 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -19.989 -3.093 2.332 1.00 25.00 H new ATOM 48 N LYS A 4 -19.634 -1.499 -2.227 1.00 25.00 N ATOM 49 CA LYS A 4 -20.429 -1.984 -3.353 1.00 25.00 C ATOM 50 C LYS A 4 -19.681 -1.745 -4.658 1.00 25.00 C ATOM 51 O LYS A 4 -19.692 -2.588 -5.547 1.00 25.00 O ATOM 52 CB LYS A 4 -21.789 -1.281 -3.369 1.00 25.00 C ATOM 53 CG LYS A 4 -22.795 -1.922 -4.310 1.00 25.00 C ATOM 54 CD LYS A 4 -24.177 -1.312 -4.131 1.00 25.00 C ATOM 55 CE LYS A 4 -25.183 -2.008 -5.033 1.00 25.00 C ATOM 56 NZ LYS A 4 -26.551 -1.410 -4.906 1.00 25.00 N ATOM 0 H LYS A 4 -20.050 -0.719 -1.718 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.595 -3.056 -3.244 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -22.199 -1.279 -2.359 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -21.647 -0.240 -3.658 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -22.467 -1.792 -5.341 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.840 -2.995 -4.123 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -24.489 -1.401 -3.090 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -24.145 -0.248 -4.364 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -24.851 -1.939 -6.069 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -25.225 -3.068 -4.781 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -27.209 -1.911 -5.536 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -26.879 -1.498 -3.923 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -26.516 -0.405 -5.171 1.00 25.00 H new ATOM 70 N TRP A 5 -18.998 -0.615 -4.751 1.00 25.00 N ATOM 71 CA TRP A 5 -18.220 -0.277 -5.940 1.00 25.00 C ATOM 72 C TRP A 5 -17.117 -1.302 -6.190 1.00 25.00 C ATOM 73 O TRP A 5 -17.025 -1.847 -7.279 1.00 25.00 O ATOM 74 CB TRP A 5 -17.610 1.116 -5.780 1.00 25.00 C ATOM 75 CG TRP A 5 -16.978 1.642 -7.015 1.00 25.00 C ATOM 76 CD1 TRP A 5 -17.562 1.826 -8.220 1.00 25.00 C ATOM 77 CD2 TRP A 5 -15.617 2.087 -7.178 1.00 25.00 C ATOM 78 NE1 TRP A 5 -16.691 2.347 -9.131 1.00 25.00 N ATOM 79 CE2 TRP A 5 -15.481 2.539 -8.526 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.498 2.159 -6.321 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -14.274 3.068 -9.028 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.280 2.687 -6.823 1.00 25.00 C ATOM 83 CH2 TRP A 5 -13.188 3.141 -8.173 1.00 25.00 C ATOM 0 H TRP A 5 -18.965 0.090 -4.014 1.00 25.00 H new ATOM 0 HA TRP A 5 -18.890 -0.286 -6.799 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.389 1.808 -5.459 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -16.864 1.086 -4.986 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -18.593 1.589 -8.435 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -16.908 2.559 -10.105 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.567 1.818 -5.299 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -14.199 3.407 -10.051 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.416 2.746 -6.178 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -12.255 3.548 -8.534 1.00 25.00 H new ATOM 94 N ILE A 6 -16.315 -1.604 -5.178 1.00 25.00 N ATOM 95 CA ILE A 6 -15.220 -2.570 -5.331 1.00 25.00 C ATOM 96 C ILE A 6 -15.776 -3.942 -5.709 1.00 25.00 C ATOM 97 O ILE A 6 -15.261 -4.591 -6.623 1.00 25.00 O ATOM 98 CB ILE A 6 -14.352 -2.677 -4.026 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.667 -1.324 -3.704 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.286 -3.800 -4.152 1.00 25.00 C ATOM 101 CD1 ILE A 6 -12.655 -0.807 -4.749 1.00 25.00 C ATOM 0 H ILE A 6 -16.396 -1.200 -4.245 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.572 -2.212 -6.131 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.023 -2.931 -3.205 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -14.443 -0.569 -3.576 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -13.153 -1.419 -2.747 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.700 -3.851 -3.234 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.783 -4.756 -4.319 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.626 -3.583 -4.992 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.242 0.145 -4.415 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -11.849 -1.532 -4.865 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -13.159 -0.669 -5.706 1.00 25.00 H new ATOM 113 N LYS A 7 -16.862 -4.365 -5.071 1.00 25.00 N ATOM 114 CA LYS A 7 -17.491 -5.642 -5.419 1.00 25.00 C ATOM 115 C LYS A 7 -17.959 -5.656 -6.870 1.00 25.00 C ATOM 116 O LYS A 7 -17.787 -6.650 -7.567 1.00 25.00 O ATOM 117 CB LYS A 7 -18.683 -5.897 -4.502 1.00 25.00 C ATOM 118 CG LYS A 7 -18.300 -6.373 -3.110 1.00 25.00 C ATOM 119 CD LYS A 7 -19.514 -6.335 -2.201 1.00 25.00 C ATOM 120 CE LYS A 7 -19.290 -7.116 -0.909 1.00 25.00 C ATOM 121 NZ LYS A 7 -19.611 -8.577 -1.077 1.00 25.00 N ATOM 0 H LYS A 7 -17.323 -3.853 -4.319 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.746 -6.427 -5.291 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -19.264 -4.979 -4.414 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.331 -6.641 -4.964 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -17.903 -7.387 -3.159 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -17.510 -5.741 -2.704 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -19.754 -5.299 -1.961 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -20.374 -6.747 -2.729 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -18.253 -7.006 -0.593 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -19.911 -6.696 -0.118 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -19.447 -9.074 -0.178 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -20.608 -8.684 -1.354 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -19.001 -8.984 -1.814 1.00 25.00 H new ATOM 135 N THR A 8 -18.533 -4.559 -7.332 1.00 25.00 N ATOM 136 CA THR A 8 -19.028 -4.468 -8.707 1.00 25.00 C ATOM 137 C THR A 8 -17.864 -4.444 -9.708 1.00 25.00 C ATOM 138 O THR A 8 -17.939 -5.052 -10.777 1.00 25.00 O ATOM 139 CB THR A 8 -19.907 -3.200 -8.887 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.902 -3.166 -7.856 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.634 -3.203 -10.221 1.00 25.00 C ATOM 0 H THR A 8 -18.671 -3.713 -6.779 1.00 25.00 H new ATOM 0 HA THR A 8 -19.636 -5.351 -8.903 1.00 25.00 H new ATOM 0 HB THR A 8 -19.246 -2.335 -8.840 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.494 -2.864 -7.018 1.00 25.00 H new ATOM 0 HG21 THR A 8 -21.238 -2.300 -10.308 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.906 -3.233 -11.032 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.280 -4.079 -10.281 1.00 25.00 H new ATOM 149 N LEU A 9 -16.770 -3.780 -9.353 1.00 25.00 N ATOM 150 CA LEU A 9 -15.592 -3.712 -10.226 1.00 25.00 C ATOM 151 C LEU A 9 -14.957 -5.083 -10.426 1.00 25.00 C ATOM 152 O LEU A 9 -14.463 -5.389 -11.506 1.00 25.00 O ATOM 153 CB LEU A 9 -14.526 -2.787 -9.630 1.00 25.00 C ATOM 154 CG LEU A 9 -14.753 -1.269 -9.657 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.604 -0.626 -8.900 1.00 25.00 C ATOM 156 CD2 LEU A 9 -14.813 -0.715 -11.077 1.00 25.00 C ATOM 0 H LEU A 9 -16.669 -3.280 -8.470 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.940 -3.327 -11.185 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.383 -3.079 -8.590 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.589 -2.988 -10.150 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.715 -1.044 -9.196 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -13.731 0.457 -8.897 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -13.594 -0.993 -7.874 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.661 -0.880 -9.385 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -14.975 0.362 -11.041 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -13.874 -0.924 -11.589 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.633 -1.187 -11.617 1.00 25.00 H new ATOM 168 N LEU A 10 -14.949 -5.898 -9.380 1.00 25.00 N ATOM 169 CA LEU A 10 -14.359 -7.239 -9.453 1.00 25.00 C ATOM 170 C LEU A 10 -15.336 -8.220 -10.090 1.00 25.00 C ATOM 171 O LEU A 10 -14.960 -9.236 -10.660 1.00 25.00 O ATOM 172 CB LEU A 10 -13.989 -7.722 -8.049 1.00 25.00 C ATOM 173 CG LEU A 10 -12.903 -6.895 -7.340 1.00 25.00 C ATOM 174 CD1 LEU A 10 -12.857 -7.283 -5.877 1.00 25.00 C ATOM 175 CD2 LEU A 10 -11.527 -7.099 -7.982 1.00 25.00 C ATOM 0 H LEU A 10 -15.342 -5.660 -8.470 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.461 -7.188 -10.069 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -14.887 -7.718 -7.432 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -13.651 -8.756 -8.115 1.00 25.00 H new ATOM 0 HG LEU A 10 -13.156 -5.839 -7.438 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -12.089 -6.700 -5.370 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -13.825 -7.085 -5.417 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -12.624 -8.344 -5.789 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -10.786 -6.499 -7.454 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -11.250 -8.152 -7.922 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.564 -6.792 -9.027 1.00 25.00 H new