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 63:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.818 0.013 -0.836 1.00 25.00 N ATOM 30 CA LEU A 3 -17.672 -1.452 -0.759 1.00 25.00 C ATOM 31 C LEU A 3 -18.318 -2.134 -1.951 1.00 25.00 C ATOM 32 O LEU A 3 -17.718 -2.972 -2.602 1.00 25.00 O ATOM 33 CB LEU A 3 -18.288 -1.982 0.537 1.00 25.00 C ATOM 34 CG LEU A 3 -18.044 -3.486 0.805 1.00 25.00 C ATOM 35 CD1 LEU A 3 -16.549 -3.767 1.117 1.00 25.00 C ATOM 36 CD2 LEU A 3 -18.886 -3.873 2.000 1.00 25.00 C ATOM 0 HA LEU A 3 -16.606 -1.679 -0.770 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -17.888 -1.409 1.374 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -19.363 -1.802 0.512 1.00 25.00 H new ATOM 0 HG LEU A 3 -18.312 -4.065 -0.079 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -16.410 -4.832 1.301 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -15.937 -3.462 0.268 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -16.250 -3.204 2.001 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -18.740 -4.930 2.221 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -18.588 -3.278 2.863 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -19.938 -3.690 1.779 1.00 25.00 H new ATOM 48 N LYS A 4 -19.562 -1.751 -2.261 1.00 25.00 N ATOM 49 CA LYS A 4 -20.251 -2.319 -3.413 1.00 25.00 C ATOM 50 C LYS A 4 -19.585 -1.852 -4.688 1.00 25.00 C ATOM 51 O LYS A 4 -19.623 -2.585 -5.686 1.00 25.00 O ATOM 52 CB LYS A 4 -21.717 -1.840 -3.476 1.00 25.00 C ATOM 53 CG LYS A 4 -22.632 -2.634 -2.612 1.00 25.00 C ATOM 54 CD LYS A 4 -24.057 -2.269 -2.859 1.00 25.00 C ATOM 55 CE LYS A 4 -24.989 -2.990 -1.918 1.00 25.00 C ATOM 56 NZ LYS A 4 -26.420 -2.836 -2.381 1.00 25.00 N ATOM 0 H LYS A 4 -20.100 -1.061 -1.737 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.212 -3.404 -3.312 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -21.763 -0.793 -3.177 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -22.065 -1.893 -4.507 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -22.487 -3.697 -2.804 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.386 -2.463 -1.564 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -24.182 -1.193 -2.742 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -24.321 -2.510 -3.889 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -24.726 -4.047 -1.872 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -24.880 -2.590 -0.910 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -27.053 -3.337 -1.725 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -26.671 -1.827 -2.402 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -26.521 -3.238 -3.335 1.00 25.00 H new ATOM 70 N TRP A 5 -19.032 -0.654 -4.665 1.00 25.00 N ATOM 71 CA TRP A 5 -18.363 -0.102 -5.830 1.00 25.00 C ATOM 72 C TRP A 5 -17.202 -1.017 -6.208 1.00 25.00 C ATOM 73 O TRP A 5 -17.057 -1.437 -7.334 1.00 25.00 O ATOM 74 CB TRP A 5 -17.886 1.294 -5.498 1.00 25.00 C ATOM 75 CG TRP A 5 -17.449 2.101 -6.682 1.00 25.00 C ATOM 76 CD1 TRP A 5 -18.246 2.742 -7.588 1.00 25.00 C ATOM 77 CD2 TRP A 5 -16.116 2.382 -7.094 1.00 25.00 C ATOM 78 NE1 TRP A 5 -17.508 3.381 -8.537 1.00 25.00 N ATOM 79 CE2 TRP A 5 -16.185 3.205 -8.258 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.858 2.044 -6.575 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -15.047 3.649 -8.925 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.704 2.477 -7.239 1.00 25.00 C ATOM 83 CH2 TRP A 5 -13.809 3.292 -8.420 1.00 25.00 C ATOM 0 H TRP A 5 -19.033 -0.042 -3.849 1.00 25.00 H new ATOM 0 HA TRP A 5 -19.041 -0.040 -6.682 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.689 1.827 -4.988 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.055 1.223 -4.796 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -19.326 2.742 -7.555 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -17.883 3.905 -9.327 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.780 1.456 -5.673 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -15.128 4.257 -9.814 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.731 2.198 -6.863 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -12.912 3.629 -8.918 1.00 25.00 H new ATOM 94 N ILE A 6 -16.402 -1.371 -5.217 1.00 25.00 N ATOM 95 CA ILE A 6 -15.300 -2.294 -5.401 1.00 25.00 C ATOM 96 C ILE A 6 -15.819 -3.659 -5.845 1.00 25.00 C ATOM 97 O ILE A 6 -15.331 -4.233 -6.817 1.00 25.00 O ATOM 98 CB ILE A 6 -14.442 -2.414 -4.092 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.718 -1.083 -3.779 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.459 -3.598 -4.194 1.00 25.00 C ATOM 101 CD1 ILE A 6 -12.527 -0.741 -4.726 1.00 25.00 C ATOM 0 H ILE A 6 -16.500 -1.025 -4.262 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.652 -1.903 -6.185 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.111 -2.617 -3.256 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -14.445 -0.272 -3.827 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -13.348 -1.120 -2.754 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.873 -3.665 -3.277 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -14.017 -4.523 -4.336 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.791 -3.444 -5.041 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.085 0.209 -4.426 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -11.775 -1.527 -4.663 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -12.888 -0.666 -5.752 1.00 25.00 H new ATOM 113 N LYS A 7 -16.833 -4.165 -5.166 1.00 25.00 N ATOM 114 CA LYS A 7 -17.397 -5.460 -5.520 1.00 25.00 C ATOM 115 C LYS A 7 -17.969 -5.525 -6.941 1.00 25.00 C ATOM 116 O LYS A 7 -17.984 -6.594 -7.584 1.00 25.00 O ATOM 117 CB LYS A 7 -18.506 -5.875 -4.555 1.00 25.00 C ATOM 118 CG LYS A 7 -18.177 -7.106 -3.751 1.00 25.00 C ATOM 119 CD LYS A 7 -17.177 -6.804 -2.654 1.00 25.00 C ATOM 120 CE LYS A 7 -16.800 -8.073 -1.914 1.00 25.00 C ATOM 121 NZ LYS A 7 -15.945 -7.737 -0.750 1.00 25.00 N ATOM 0 H LYS A 7 -17.281 -3.706 -4.373 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.551 -6.144 -5.458 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -18.710 -5.050 -3.873 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.420 -6.054 -5.121 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -19.089 -7.509 -3.312 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -17.774 -7.875 -4.410 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -16.285 -6.348 -3.083 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -17.601 -6.082 -1.956 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -17.699 -8.591 -1.580 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -16.271 -8.752 -2.583 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -15.688 -8.609 -0.245 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -15.081 -7.261 -1.080 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -16.465 -7.105 -0.108 1.00 25.00 H new ATOM 135 N THR A 8 -18.406 -4.392 -7.478 1.00 25.00 N ATOM 136 CA THR A 8 -18.956 -4.370 -8.820 1.00 25.00 C ATOM 137 C THR A 8 -17.800 -4.454 -9.834 1.00 25.00 C ATOM 138 O THR A 8 -17.950 -5.126 -10.852 1.00 25.00 O ATOM 139 CB THR A 8 -19.779 -3.078 -9.019 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.840 -3.042 -8.062 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.412 -3.016 -10.400 1.00 25.00 C ATOM 0 H THR A 8 -18.389 -3.487 -7.007 1.00 25.00 H new ATOM 0 HA THR A 8 -19.619 -5.221 -8.973 1.00 25.00 H new ATOM 0 HB THR A 8 -19.096 -2.237 -8.899 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.464 -3.009 -7.158 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.982 -2.092 -10.498 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.631 -3.043 -11.160 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.078 -3.868 -10.534 1.00 25.00 H new ATOM 149 N LEU A 9 -16.676 -3.854 -9.512 1.00 25.00 N ATOM 150 CA LEU A 9 -15.489 -3.947 -10.377 1.00 25.00 C ATOM 151 C LEU A 9 -14.989 -5.394 -10.388 1.00 25.00 C ATOM 152 O LEU A 9 -14.619 -5.907 -11.470 1.00 25.00 O ATOM 153 CB LEU A 9 -14.393 -2.989 -9.880 1.00 25.00 C ATOM 154 CG LEU A 9 -14.675 -1.507 -9.971 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.653 -0.771 -9.134 1.00 25.00 C ATOM 156 CD2 LEU A 9 -14.594 -1.007 -11.433 1.00 25.00 C ATOM 0 H LEU A 9 -16.545 -3.297 -8.667 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.751 -3.655 -11.394 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.182 -3.229 -8.838 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.484 -3.195 -10.445 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.684 -1.319 -9.606 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -13.842 0.301 -9.189 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -13.726 -1.100 -8.097 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.653 -0.983 -9.512 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -14.802 0.063 -11.464 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -13.595 -1.194 -11.827 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.328 -1.537 -12.040 1.00 25.00 H new ATOM 168 N LEU A 10 -14.995 -6.065 -9.242 1.00 25.00 N ATOM 169 CA LEU A 10 -14.572 -7.476 -9.166 1.00 25.00 C ATOM 170 C LEU A 10 -15.490 -8.414 -9.962 1.00 25.00 C ATOM 171 O LEU A 10 -15.057 -9.280 -10.710 1.00 25.00 O ATOM 172 CB LEU A 10 -14.588 -7.943 -7.717 1.00 25.00 C ATOM 173 CG LEU A 10 -13.631 -7.304 -6.728 1.00 25.00 C ATOM 174 CD1 LEU A 10 -13.906 -7.860 -5.308 1.00 25.00 C ATOM 175 CD2 LEU A 10 -12.173 -7.568 -7.115 1.00 25.00 C ATOM 0 H LEU A 10 -15.286 -5.664 -8.350 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.570 -7.519 -9.593 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -15.599 -7.800 -7.336 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -14.396 -9.016 -7.715 1.00 25.00 H new ATOM 0 HG LEU A 10 -13.794 -6.226 -6.741 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -13.218 -7.401 -4.598 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -14.932 -7.631 -5.020 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -13.762 -8.940 -5.306 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -11.512 -7.097 -6.387 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -11.989 -8.642 -7.130 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -11.978 -7.153 -8.104 1.00 25.00 H new