USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (10 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 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAB H : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : 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 44:sc= 0.794 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -3.298 -7.857 -1.652 1.00 0.00 C HETATM 2 O ACE A 1 -3.353 -6.940 -0.830 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.343 -8.968 -1.636 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.869 -8.987 -2.591 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.852 -9.927 -1.473 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.056 -8.785 -0.833 1.00 0.00 H new ATOM 7 N ILE A 2 -2.355 -7.971 -2.597 1.00 0.00 N ATOM 8 CA ILE A 2 -1.249 -6.982 -2.776 1.00 0.00 C ATOM 9 C ILE A 2 -1.552 -6.250 -4.118 1.00 0.00 C ATOM 10 O ILE A 2 -1.274 -6.781 -5.200 1.00 0.00 O ATOM 11 CB ILE A 2 0.175 -7.653 -2.711 1.00 0.00 C ATOM 12 CG1 ILE A 2 0.452 -8.519 -1.442 1.00 0.00 C ATOM 13 CG2 ILE A 2 1.326 -6.634 -2.911 1.00 0.00 C ATOM 14 CD1 ILE A 2 0.386 -7.810 -0.076 1.00 0.00 C ATOM 0 H ILE A 2 -2.325 -8.743 -3.263 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.213 -6.261 -1.959 1.00 0.00 H new ATOM 0 HB ILE A 2 0.154 -8.345 -3.553 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.264 -9.340 -1.431 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.443 -8.962 -1.545 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.284 -7.152 -2.857 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.225 -6.158 -3.887 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.279 -5.874 -2.131 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.598 -8.527 0.717 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.123 -7.008 -0.046 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.610 -7.393 0.069 1.00 0.00 H new ATOM 26 N TRP A 3 -2.125 -5.035 -4.036 1.00 0.00 N ATOM 27 CA TRP A 3 -2.489 -4.225 -5.230 1.00 0.00 C ATOM 28 C TRP A 3 -2.487 -2.714 -4.860 1.00 0.00 C ATOM 29 O TRP A 3 -3.203 -2.293 -3.947 1.00 0.00 O ATOM 30 CB TRP A 3 -3.833 -4.691 -5.879 1.00 0.00 C ATOM 31 CG TRP A 3 -5.106 -4.683 -5.011 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.560 -5.752 -4.208 1.00 0.00 C ATOM 33 CD2 TRP A 3 -6.038 -3.672 -4.841 1.00 0.00 C ATOM 34 NE1 TRP A 3 -6.755 -5.433 -3.536 1.00 0.00 N ATOM 35 CE2 TRP A 3 -7.032 -4.138 -3.943 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.111 -2.359 -5.375 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -8.108 -3.294 -3.577 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.177 -1.543 -4.992 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.160 -2.004 -4.107 1.00 0.00 C ATOM 0 H TRP A 3 -2.350 -4.583 -3.150 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.734 -4.384 -6.000 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.019 -4.059 -6.748 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.689 -5.706 -6.248 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.051 -6.701 -4.120 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.292 -6.019 -2.897 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.359 -1.999 -6.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.874 -3.642 -2.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.245 -0.539 -5.385 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.973 -1.349 -3.830 1.00 0.00 H new ATOM 50 N GLY A 4 -1.690 -1.895 -5.571 1.00 0.00 N ATOM 51 CA GLY A 4 -1.617 -0.438 -5.309 1.00 0.00 C ATOM 52 C GLY A 4 -0.581 -0.074 -4.226 1.00 0.00 C ATOM 53 O GLY A 4 -0.805 -0.378 -3.050 1.00 0.00 O ATOM 0 H GLY A 4 -1.087 -2.212 -6.330 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.365 0.080 -6.234 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.599 -0.080 -5.000 1.00 0.00 H new HETATM 57 N DAB A 5 0.528 0.580 -4.623 1.00 0.00 N HETATM 58 CA DAB A 5 1.599 1.002 -3.680 1.00 0.00 C HETATM 59 C DAB A 5 1.718 2.550 -3.720 1.00 0.00 C HETATM 60 O DAB A 5 1.962 3.135 -4.783 1.00 0.00 O HETATM 61 CB DAB A 5 2.943 0.298 -4.029 1.00 0.00 C HETATM 62 CG DAB A 5 3.952 0.175 -2.854 1.00 0.00 C HETATM 63 ND DAB A 5 3.498 -0.714 -1.756 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.900 -0.199 -3.241 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.143 1.168 -2.448 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.724 -0.702 -4.404 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.421 0.846 -4.841 1.00 0.00 H new HETATM 0 HA DAB A 5 1.346 0.702 -2.663 1.00 0.00 H new ATOM 71 N SER A 6 1.553 3.199 -2.555 1.00 0.00 N ATOM 72 CA SER A 6 1.636 4.683 -2.436 1.00 0.00 C ATOM 73 C SER A 6 3.057 5.129 -1.994 1.00 0.00 C ATOM 74 O SER A 6 3.829 5.615 -2.826 1.00 0.00 O ATOM 75 CB SER A 6 0.451 5.220 -1.594 1.00 0.00 C ATOM 76 OG SER A 6 0.456 6.644 -1.569 1.00 0.00 O ATOM 0 H SER A 6 1.360 2.725 -1.673 1.00 0.00 H new ATOM 0 HA SER A 6 1.513 5.154 -3.411 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.490 4.862 -2.012 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.516 4.833 -0.577 1.00 0.00 H new ATOM 0 HG SER A 6 -0.300 6.964 -1.034 1.00 0.00 H new ATOM 82 N GLY A 7 3.396 4.951 -0.708 1.00 0.00 N ATOM 83 CA GLY A 7 4.719 5.332 -0.160 1.00 0.00 C ATOM 84 C GLY A 7 5.755 4.194 -0.244 1.00 0.00 C ATOM 85 O GLY A 7 6.516 4.121 -1.212 1.00 0.00 O ATOM 0 H GLY A 7 2.768 4.541 -0.016 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.095 6.199 -0.703 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.602 5.634 0.881 1.00 0.00 H new ATOM 89 N LYS A 8 5.778 3.331 0.785 1.00 0.00 N ATOM 90 CA LYS A 8 6.720 2.176 0.859 1.00 0.00 C ATOM 91 C LYS A 8 5.999 0.952 1.501 1.00 0.00 C ATOM 92 O LYS A 8 5.669 0.009 0.778 1.00 0.00 O ATOM 93 CB LYS A 8 8.059 2.605 1.531 1.00 0.00 C ATOM 94 CG LYS A 8 9.182 1.544 1.464 1.00 0.00 C ATOM 95 CD LYS A 8 10.497 2.025 2.117 1.00 0.00 C ATOM 96 CE LYS A 8 11.668 1.026 2.029 1.00 0.00 C ATOM 97 NZ LYS A 8 11.482 -0.160 2.896 1.00 0.00 N ATOM 0 H LYS A 8 5.154 3.403 1.589 1.00 0.00 H new ATOM 0 HA LYS A 8 7.014 1.845 -0.137 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.412 3.520 1.055 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.865 2.844 2.577 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.846 0.634 1.961 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.372 1.287 0.422 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.800 2.960 1.645 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.305 2.246 3.167 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.783 0.699 0.995 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.592 1.532 2.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.299 -0.795 2.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.400 0.144 3.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.616 -0.663 2.615 1.00 0.00 H new ATOM 111 N LEU A 9 5.751 0.955 2.831 1.00 0.00 N ATOM 112 CA LEU A 9 5.058 -0.165 3.537 1.00 0.00 C ATOM 113 C LEU A 9 3.546 -0.398 3.208 1.00 0.00 C ATOM 114 O LEU A 9 3.060 -1.511 3.429 1.00 0.00 O ATOM 115 CB LEU A 9 5.367 -0.099 5.064 1.00 0.00 C ATOM 116 CG LEU A 9 4.888 1.129 5.900 1.00 0.00 C ATOM 117 CD1 LEU A 9 3.402 1.057 6.309 1.00 0.00 C ATOM 118 CD2 LEU A 9 5.746 1.287 7.171 1.00 0.00 C ATOM 0 H LEU A 9 6.020 1.723 3.446 1.00 0.00 H new ATOM 0 HA LEU A 9 5.488 -1.074 3.118 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.938 -0.991 5.521 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.448 -0.170 5.180 1.00 0.00 H new ATOM 0 HG LEU A 9 5.006 1.993 5.245 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.140 1.943 6.887 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.780 1.010 5.415 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.234 0.166 6.915 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.397 2.148 7.741 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.660 0.389 7.782 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.789 1.436 6.890 1.00 0.00 H new ATOM 130 N ILE A 10 2.815 0.614 2.690 1.00 0.00 N ATOM 131 CA ILE A 10 1.371 0.491 2.329 1.00 0.00 C ATOM 132 C ILE A 10 1.236 -0.114 0.891 1.00 0.00 C ATOM 133 O ILE A 10 1.146 0.606 -0.106 1.00 0.00 O ATOM 134 CB ILE A 10 0.610 1.843 2.596 1.00 0.00 C ATOM 135 CG1 ILE A 10 -0.934 1.751 2.415 1.00 0.00 C ATOM 136 CG2 ILE A 10 1.137 3.067 1.800 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.665 0.827 3.404 1.00 0.00 C ATOM 0 H ILE A 10 3.202 1.540 2.508 1.00 0.00 H new ATOM 0 HA ILE A 10 0.862 -0.220 2.979 1.00 0.00 H new ATOM 0 HB ILE A 10 0.832 2.014 3.649 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.353 2.753 2.505 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.143 1.407 1.402 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.547 3.948 2.054 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.182 3.244 2.055 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.052 2.870 0.731 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.734 0.837 3.189 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.284 -0.189 3.302 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.496 1.178 4.422 1.00 0.00 H new ATOM 149 N ASP A 11 1.245 -1.457 0.818 1.00 0.00 N ATOM 150 CA ASP A 11 1.133 -2.223 -0.455 1.00 0.00 C ATOM 151 C ASP A 11 0.005 -3.285 -0.270 1.00 0.00 C ATOM 152 O ASP A 11 0.273 -4.470 -0.055 1.00 0.00 O ATOM 153 CB ASP A 11 2.540 -2.802 -0.831 1.00 0.00 C ATOM 154 CG ASP A 11 3.330 -2.038 -1.917 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.745 -2.650 -2.904 1.00 0.00 O ATOM 0 H ASP A 11 1.330 -2.053 1.641 1.00 0.00 H new ATOM 0 HA ASP A 11 0.844 -1.603 -1.303 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.148 -2.836 0.073 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.408 -3.831 -1.165 1.00 0.00 H new ATOM 160 N THR A 12 -1.269 -2.844 -0.339 1.00 0.00 N ATOM 161 CA THR A 12 -2.462 -3.727 -0.180 1.00 0.00 C ATOM 162 C THR A 12 -3.696 -3.165 -0.950 1.00 0.00 C ATOM 163 O THR A 12 -4.307 -3.911 -1.719 1.00 0.00 O ATOM 164 CB THR A 12 -2.746 -4.144 1.299 1.00 0.00 C ATOM 165 OG1 THR A 12 -3.811 -5.089 1.334 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.079 -3.017 2.294 1.00 0.00 C ATOM 0 H THR A 12 -1.508 -1.867 -0.506 1.00 0.00 H new ATOM 0 HA THR A 12 -2.221 -4.676 -0.659 1.00 0.00 H new ATOM 0 HB THR A 12 -1.793 -4.552 1.635 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.686 -5.749 0.620 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.254 -3.444 3.282 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.245 -2.317 2.343 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.974 -2.491 1.962 1.00 0.00 H new ATOM 174 N THR A 13 -4.063 -1.885 -0.733 1.00 0.00 N ATOM 175 CA THR A 13 -5.215 -1.222 -1.412 1.00 0.00 C ATOM 176 C THR A 13 -4.761 0.129 -2.054 1.00 0.00 C ATOM 177 O THR A 13 -4.896 0.292 -3.270 1.00 0.00 O ATOM 178 CB THR A 13 -6.474 -1.085 -0.496 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.203 -0.285 0.652 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.068 -2.418 -0.007 1.00 0.00 C ATOM 0 H THR A 13 -3.572 -1.273 -0.081 1.00 0.00 H new ATOM 0 HA THR A 13 -5.545 -1.874 -2.221 1.00 0.00 H new ATOM 0 HB THR A 13 -7.210 -0.611 -1.145 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.011 -0.218 1.202 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.937 -2.221 0.621 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.369 -3.019 -0.865 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.319 -2.960 0.570 1.00 0.00 H new ATOM 188 N ALA A 14 -4.233 1.088 -1.258 1.00 0.00 N ATOM 189 CA ALA A 14 -3.771 2.406 -1.756 1.00 0.00 C ATOM 190 C ALA A 14 -2.254 2.397 -2.055 1.00 0.00 C ATOM 191 O ALA A 14 -1.388 2.127 -1.221 1.00 0.00 O ATOM 192 CB ALA A 14 -4.115 3.472 -0.701 1.00 0.00 C ATOM 193 OXT ALA A 14 -1.980 2.742 -3.355 1.00 0.00 O ATOM 0 H ALA A 14 -4.115 0.970 -0.252 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.276 2.635 -2.694 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.782 4.450 -1.050 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.193 3.491 -0.541 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.614 3.231 0.236 1.00 0.00 H new TER 200 ALA A 14