USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 hydrogens (9 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 NoAdj-H: A 6 B3S H2 : A 6 B3S N : A 5 CYS C :(H bumps) USER MOD NoAdj-H: A 6 B3S H : A 6 B3S N : A 5 CYS C :(H bumps) USER MOD Single : A 6 B3S OD : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -9:sc= 0.282 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -12.880 -2.399 -6.829 1.00 0.00 C HETATM 2 O ACE A 1 -14.006 -1.920 -6.963 1.00 0.00 O HETATM 3 CH3 ACE A 1 -12.541 -3.716 -7.436 1.00 0.00 C HETATM 0 H1 ACE A 1 -11.718 -3.591 -8.140 1.00 0.00 H new HETATM 0 H2 ACE A 1 -12.245 -4.413 -6.652 1.00 0.00 H new HETATM 0 H3 ACE A 1 -13.411 -4.109 -7.961 1.00 0.00 H new ATOM 7 N ILE A 2 -11.894 -1.820 -6.160 1.00 0.00 N ATOM 8 CA ILE A 2 -12.083 -0.530 -5.515 1.00 0.00 C ATOM 9 C ILE A 2 -10.718 0.057 -5.151 1.00 0.00 C ATOM 10 O ILE A 2 -9.821 -0.667 -4.722 1.00 0.00 O ATOM 11 CB ILE A 2 -13.034 -0.662 -4.324 1.00 0.00 C ATOM 12 CG1 ILE A 2 -12.770 0.435 -3.289 1.00 0.00 C ATOM 13 CG2 ILE A 2 -12.954 -2.061 -3.710 1.00 0.00 C ATOM 14 CD1 ILE A 2 -14.057 0.818 -2.556 1.00 0.00 C ATOM 0 H ILE A 2 -10.962 -2.219 -6.050 1.00 0.00 H new ATOM 0 HA ILE A 2 -12.560 0.173 -6.198 1.00 0.00 H new ATOM 0 HB ILE A 2 -14.054 -0.527 -4.684 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -12.027 0.090 -2.570 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -12.353 1.313 -3.783 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -13.640 -2.127 -2.865 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -13.228 -2.803 -4.459 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -11.937 -2.250 -3.367 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.842 1.599 -1.827 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -14.790 1.185 -3.275 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -14.458 -0.057 -2.044 1.00 0.00 H new ATOM 25 N TRP A 3 -10.604 1.365 -5.335 1.00 0.00 N ATOM 26 CA TRP A 3 -9.363 2.058 -5.031 1.00 0.00 C ATOM 27 C TRP A 3 -9.128 1.965 -3.522 1.00 0.00 C ATOM 28 O TRP A 3 -9.946 2.433 -2.732 1.00 0.00 O ATOM 29 CB TRP A 3 -9.401 3.498 -5.543 1.00 0.00 C ATOM 30 CG TRP A 3 -9.334 3.620 -7.067 1.00 0.00 C ATOM 31 CD1 TRP A 3 -8.247 3.776 -7.835 1.00 0.00 C ATOM 32 CD2 TRP A 3 -10.449 3.587 -7.982 1.00 0.00 C ATOM 33 NE1 TRP A 3 -8.579 3.847 -9.173 1.00 0.00 N ATOM 34 CE2 TRP A 3 -9.961 3.728 -9.264 1.00 0.00 C ATOM 35 CE3 TRP A 3 -11.826 3.444 -7.734 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -10.780 3.740 -10.400 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -12.631 3.457 -8.879 1.00 0.00 C ATOM 38 CH2 TRP A 3 -12.154 3.598 -10.177 1.00 0.00 C ATOM 0 H TRP A 3 -11.350 1.963 -5.691 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.523 1.589 -5.543 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -10.316 3.974 -5.191 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.567 4.049 -5.108 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -7.238 3.838 -7.455 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.930 3.965 -9.951 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -12.230 3.333 -6.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.373 3.853 -11.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -13.697 3.350 -8.745 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -12.841 3.598 -11.010 1.00 0.00 H new ATOM 48 N GLY A 4 -8.005 1.358 -3.167 1.00 0.00 N ATOM 49 CA GLY A 4 -7.651 1.199 -1.767 1.00 0.00 C ATOM 50 C GLY A 4 -6.312 1.872 -1.459 1.00 0.00 C ATOM 51 O GLY A 4 -6.258 2.832 -0.690 1.00 0.00 O ATOM 0 H GLY A 4 -7.329 0.970 -3.825 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.431 1.630 -1.140 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.594 0.139 -1.521 1.00 0.00 H new ATOM 55 N CYS A 5 -5.265 1.344 -2.075 1.00 0.00 N ATOM 56 CA CYS A 5 -3.930 1.883 -1.876 1.00 0.00 C ATOM 57 C CYS A 5 -3.504 2.596 -3.162 1.00 0.00 C ATOM 58 O CYS A 5 -3.809 2.174 -4.277 1.00 0.00 O ATOM 59 CB CYS A 5 -2.935 0.793 -1.472 1.00 0.00 C ATOM 60 SG CYS A 5 -1.178 1.306 -1.511 1.00 0.00 S ATOM 0 H CYS A 5 -5.314 0.549 -2.712 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.942 2.597 -1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.178 0.454 -0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.064 -0.062 -2.136 1.00 0.00 H new HETATM 64 N B3S A 6 -2.780 3.706 -2.978 1.00 0.00 N HETATM 65 OD B3S A 6 -3.758 6.259 -4.306 1.00 0.00 O HETATM 66 CG B3S A 6 -3.152 5.147 -4.969 1.00 0.00 C HETATM 67 CB B3S A 6 -2.106 4.424 -4.088 1.00 0.00 C HETATM 68 CA B3S A 6 -1.068 5.423 -3.519 1.00 0.00 C HETATM 69 C B3S A 6 0.061 4.809 -2.684 1.00 0.00 C HETATM 70 O B3S A 6 1.151 4.620 -3.221 1.00 0.00 O HETATM 0 HG3 B3S A 6 -2.673 5.493 -5.885 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -3.926 4.438 -5.262 1.00 0.00 H new HETATM 0 HD B3S A 6 -4.409 6.682 -4.905 1.00 0.00 H new HETATM 0 HB B3S A 6 -1.579 3.704 -4.714 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -0.623 5.969 -4.351 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -1.594 6.153 -2.904 1.00 0.00 H new ATOM 77 N GLY A 7 -0.219 4.505 -1.425 1.00 0.00 N ATOM 78 CA GLY A 7 0.782 3.904 -0.561 1.00 0.00 C ATOM 79 C GLY A 7 2.185 4.400 -0.918 1.00 0.00 C ATOM 80 O GLY A 7 2.848 3.829 -1.782 1.00 0.00 O ATOM 0 H GLY A 7 -1.124 4.664 -0.983 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.561 4.144 0.479 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.742 2.819 -0.653 1.00 0.00 H new ATOM 84 N LYS A 8 2.594 5.459 -0.235 1.00 0.00 N ATOM 85 CA LYS A 8 3.906 6.040 -0.470 1.00 0.00 C ATOM 86 C LYS A 8 4.959 5.234 0.294 1.00 0.00 C ATOM 87 O LYS A 8 5.764 5.801 1.031 1.00 0.00 O ATOM 88 CB LYS A 8 3.902 7.531 -0.124 1.00 0.00 C ATOM 89 CG LYS A 8 3.553 8.377 -1.350 1.00 0.00 C ATOM 90 CD LYS A 8 2.765 9.625 -0.949 1.00 0.00 C ATOM 91 CE LYS A 8 1.260 9.398 -1.108 1.00 0.00 C ATOM 92 NZ LYS A 8 0.764 10.054 -2.339 1.00 0.00 N ATOM 0 H LYS A 8 2.041 5.930 0.481 1.00 0.00 H new ATOM 0 HA LYS A 8 4.165 5.983 -1.527 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.181 7.722 0.671 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.881 7.822 0.257 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.467 8.670 -1.866 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.967 7.783 -2.052 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.990 9.885 0.085 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.076 10.469 -1.564 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.050 8.329 -1.148 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.733 9.794 -0.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.259 9.890 -2.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.947 11.076 -2.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.254 9.657 -3.166 1.00 0.00 H new ATOM 101 N LEU A 9 4.919 3.926 0.090 1.00 0.00 N ATOM 102 CA LEU A 9 5.861 3.037 0.750 1.00 0.00 C ATOM 103 C LEU A 9 5.782 1.650 0.107 1.00 0.00 C ATOM 104 O LEU A 9 6.801 1.087 -0.288 1.00 0.00 O ATOM 105 CB LEU A 9 5.622 3.029 2.261 1.00 0.00 C ATOM 106 CG LEU A 9 6.817 3.420 3.131 1.00 0.00 C ATOM 107 CD1 LEU A 9 8.083 2.684 2.686 1.00 0.00 C ATOM 108 CD2 LEU A 9 7.013 4.937 3.146 1.00 0.00 C ATOM 0 H LEU A 9 4.250 3.460 -0.523 1.00 0.00 H new ATOM 0 HA LEU A 9 6.882 3.394 0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.799 3.709 2.482 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.297 2.030 2.552 1.00 0.00 H new ATOM 0 HG LEU A 9 6.608 3.112 4.156 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.918 2.980 3.321 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.927 1.608 2.770 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.307 2.939 1.650 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.869 5.187 3.772 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.190 5.291 2.130 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.119 5.415 3.546 1.00 0.00 H new ATOM 119 N ILE A 10 4.562 1.141 0.024 1.00 0.00 N ATOM 120 CA ILE A 10 4.337 -0.170 -0.563 1.00 0.00 C ATOM 121 C ILE A 10 2.908 -0.241 -1.106 1.00 0.00 C ATOM 122 O ILE A 10 1.960 -0.432 -0.346 1.00 0.00 O ATOM 123 CB ILE A 10 4.667 -1.272 0.445 1.00 0.00 C ATOM 124 CG1 ILE A 10 3.503 -1.499 1.412 1.00 0.00 C ATOM 125 CG2 ILE A 10 5.973 -0.969 1.182 1.00 0.00 C ATOM 126 CD1 ILE A 10 2.542 -2.561 0.874 1.00 0.00 C ATOM 0 H ILE A 10 3.719 1.612 0.353 1.00 0.00 H new ATOM 0 HA ILE A 10 5.008 -0.331 -1.407 1.00 0.00 H new ATOM 0 HB ILE A 10 4.815 -2.202 -0.104 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.888 -1.810 2.383 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.966 -0.563 1.567 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.184 -1.768 1.892 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.789 -0.898 0.463 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.878 -0.024 1.717 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.724 -2.703 1.580 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.140 -2.236 -0.086 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.076 -3.502 0.743 1.00 0.00 H new ATOM 137 N CYS A 11 2.800 -0.085 -2.418 1.00 0.00 N ATOM 138 CA CYS A 11 1.503 -0.129 -3.072 1.00 0.00 C ATOM 139 C CYS A 11 1.557 -1.189 -4.174 1.00 0.00 C ATOM 140 O CYS A 11 1.022 -0.987 -5.262 1.00 0.00 O ATOM 141 CB CYS A 11 1.098 1.241 -3.618 1.00 0.00 C ATOM 142 SG CYS A 11 -0.672 1.656 -3.411 1.00 0.00 S ATOM 0 H CYS A 11 3.589 0.072 -3.045 1.00 0.00 H new ATOM 0 HA CYS A 11 0.736 -0.399 -2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.696 2.005 -3.122 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.345 1.281 -4.679 1.00 0.00 H new ATOM 146 N THR A 12 2.209 -2.298 -3.853 1.00 0.00 N ATOM 147 CA THR A 12 2.340 -3.391 -4.802 1.00 0.00 C ATOM 148 C THR A 12 2.797 -4.665 -4.088 1.00 0.00 C ATOM 149 O THR A 12 3.360 -4.601 -2.997 1.00 0.00 O ATOM 150 CB THR A 12 3.292 -2.940 -5.912 1.00 0.00 C ATOM 151 OG1 THR A 12 2.831 -3.635 -7.067 1.00 0.00 O ATOM 152 CG2 THR A 12 4.716 -3.462 -5.708 1.00 0.00 C ATOM 0 H THR A 12 2.652 -2.463 -2.949 1.00 0.00 H new ATOM 0 HA THR A 12 1.381 -3.638 -5.257 1.00 0.00 H new ATOM 0 HB THR A 12 3.307 -1.851 -5.958 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.391 -3.400 -7.836 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.351 -3.114 -6.522 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.107 -3.093 -4.760 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.706 -4.552 -5.696 1.00 0.00 H new ATOM 160 N THR A 13 2.537 -5.792 -4.735 1.00 0.00 N ATOM 161 CA THR A 13 2.915 -7.078 -4.176 1.00 0.00 C ATOM 162 C THR A 13 2.969 -8.142 -5.275 1.00 0.00 C ATOM 163 O THR A 13 1.934 -8.655 -5.699 1.00 0.00 O ATOM 164 CB THR A 13 1.931 -7.414 -3.054 1.00 0.00 C ATOM 165 OG1 THR A 13 2.255 -6.487 -2.020 1.00 0.00 O ATOM 166 CG2 THR A 13 2.203 -8.783 -2.425 1.00 0.00 C ATOM 0 H THR A 13 2.070 -5.841 -5.640 1.00 0.00 H new ATOM 0 HA THR A 13 3.917 -7.044 -3.749 1.00 0.00 H new ATOM 0 HB THR A 13 0.914 -7.390 -3.445 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.084 -6.017 -2.250 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.476 -8.971 -1.635 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.118 -9.557 -3.188 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.208 -8.797 -2.004 1.00 0.00 H new ATOM 174 N ALA A 14 4.185 -8.442 -5.705 1.00 0.00 N ATOM 175 CA ALA A 14 4.387 -9.435 -6.746 1.00 0.00 C ATOM 176 C ALA A 14 4.128 -10.829 -6.172 1.00 0.00 C ATOM 177 O ALA A 14 4.546 -11.132 -5.055 1.00 0.00 O ATOM 178 CB ALA A 14 5.799 -9.293 -7.320 1.00 0.00 C ATOM 0 H ALA A 14 5.041 -8.015 -5.351 1.00 0.00 H new ATOM 0 HA ALA A 14 3.685 -9.281 -7.565 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.951 -10.038 -8.101 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.922 -8.295 -7.741 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.531 -9.445 -6.527 1.00 0.00 H new TER 184 ALA A 14