USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 11 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB HD1 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE 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 -60:sc= 0.314 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 3.735 4.496 6.455 1.00 0.00 C HETATM 2 O ACE A 1 3.588 3.378 5.959 1.00 0.00 O HETATM 3 CH3 ACE A 1 4.500 4.663 7.764 1.00 0.00 C HETATM 0 H1 ACE A 1 5.360 5.313 7.602 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.845 5.107 8.514 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.842 3.688 8.113 1.00 0.00 H new ATOM 7 N ILE A 2 3.259 5.630 5.920 1.00 0.00 N ATOM 8 CA ILE A 2 2.490 5.687 4.646 1.00 0.00 C ATOM 9 C ILE A 2 3.164 6.687 3.664 1.00 0.00 C ATOM 10 O ILE A 2 3.528 7.807 4.043 1.00 0.00 O ATOM 11 CB ILE A 2 0.952 5.897 4.884 1.00 0.00 C ATOM 12 CG1 ILE A 2 0.124 5.655 3.587 1.00 0.00 C ATOM 13 CG2 ILE A 2 0.591 7.259 5.535 1.00 0.00 C ATOM 14 CD1 ILE A 2 -1.377 5.401 3.794 1.00 0.00 C ATOM 0 H ILE A 2 3.392 6.544 6.353 1.00 0.00 H new ATOM 0 HA ILE A 2 2.529 4.716 4.152 1.00 0.00 H new ATOM 0 HB ILE A 2 0.674 5.137 5.614 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.241 6.521 2.936 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.549 4.801 3.060 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.489 7.325 5.665 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.079 7.339 6.506 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.929 8.071 4.891 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.856 5.245 2.828 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.514 4.515 4.414 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.827 6.262 4.288 1.00 0.00 H new ATOM 26 N TRP A 3 3.304 6.265 2.391 1.00 0.00 N ATOM 27 CA TRP A 3 3.969 7.088 1.340 1.00 0.00 C ATOM 28 C TRP A 3 3.142 7.028 0.020 1.00 0.00 C ATOM 29 O TRP A 3 3.576 6.466 -0.993 1.00 0.00 O ATOM 30 CB TRP A 3 5.441 6.607 1.146 1.00 0.00 C ATOM 31 CG TRP A 3 6.306 6.376 2.398 1.00 0.00 C ATOM 32 CD1 TRP A 3 6.897 7.364 3.202 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.492 5.186 3.078 1.00 0.00 C ATOM 34 NE1 TRP A 3 7.517 6.814 4.341 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.238 5.459 4.251 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.941 3.900 2.860 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.477 4.431 5.194 1.00 0.00 C ATOM 38 CZ3 TRP A 3 6.204 2.897 3.794 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.966 3.156 4.940 1.00 0.00 C ATOM 0 H TRP A 3 2.968 5.361 2.058 1.00 0.00 H new ATOM 0 HA TRP A 3 4.008 8.132 1.650 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.414 5.673 0.584 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.950 7.340 0.521 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.878 8.420 2.974 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.048 7.300 5.064 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.331 3.700 1.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.043 4.628 6.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.813 1.904 3.630 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.162 2.357 5.639 1.00 0.00 H new ATOM 50 N GLY A 4 1.935 7.621 0.045 1.00 0.00 N ATOM 51 CA GLY A 4 1.030 7.641 -1.138 1.00 0.00 C ATOM 52 C GLY A 4 0.030 6.467 -1.196 1.00 0.00 C ATOM 53 O GLY A 4 -1.172 6.673 -1.013 1.00 0.00 O ATOM 0 H GLY A 4 1.556 8.094 0.866 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.472 8.578 -1.138 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.636 7.631 -2.044 1.00 0.00 H new ATOM 57 N ASP A 5 0.537 5.250 -1.464 1.00 0.00 N ATOM 58 CA ASP A 5 -0.291 4.017 -1.566 1.00 0.00 C ATOM 59 C ASP A 5 -0.946 3.565 -0.219 1.00 0.00 C ATOM 60 O ASP A 5 -0.275 3.454 0.811 1.00 0.00 O ATOM 61 CB ASP A 5 0.507 2.879 -2.268 1.00 0.00 C ATOM 62 CG ASP A 5 1.856 2.420 -1.653 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.860 1.859 -0.555 1.00 0.00 O ATOM 0 H ASP A 5 1.532 5.085 -1.617 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.145 4.269 -2.195 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.144 2.006 -2.324 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.703 3.197 -3.292 1.00 0.00 H new ATOM 68 N SER A 6 -2.267 3.302 -0.268 1.00 0.00 N ATOM 69 CA SER A 6 -3.075 2.868 0.892 1.00 0.00 C ATOM 70 C SER A 6 -3.445 1.365 0.743 1.00 0.00 C ATOM 71 O SER A 6 -4.476 1.004 0.165 1.00 0.00 O ATOM 72 CB SER A 6 -4.326 3.772 1.026 1.00 0.00 C ATOM 73 OG SER A 6 -3.969 5.126 1.292 1.00 0.00 O ATOM 0 H SER A 6 -2.812 3.386 -1.126 1.00 0.00 H new ATOM 0 HA SER A 6 -2.497 2.972 1.811 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.911 3.723 0.108 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.961 3.398 1.829 1.00 0.00 H new ATOM 0 HG SER A 6 -4.781 5.669 1.369 1.00 0.00 H new ATOM 79 N GLY A 7 -2.573 0.496 1.271 1.00 0.00 N ATOM 80 CA GLY A 7 -2.767 -0.971 1.218 1.00 0.00 C ATOM 81 C GLY A 7 -1.480 -1.662 1.686 1.00 0.00 C ATOM 82 O GLY A 7 -1.278 -1.840 2.891 1.00 0.00 O ATOM 0 H GLY A 7 -1.716 0.781 1.746 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.604 -1.263 1.853 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.013 -1.282 0.203 1.00 0.00 H new ATOM 86 N LYS A 8 -0.610 -2.040 0.728 1.00 0.00 N ATOM 87 CA LYS A 8 0.696 -2.679 1.021 1.00 0.00 C ATOM 88 C LYS A 8 1.693 -1.524 1.334 1.00 0.00 C ATOM 89 O LYS A 8 2.159 -0.830 0.424 1.00 0.00 O ATOM 90 CB LYS A 8 1.100 -3.583 -0.176 1.00 0.00 C ATOM 91 CG LYS A 8 2.411 -4.385 -0.016 1.00 0.00 C ATOM 92 CD LYS A 8 2.377 -5.496 1.060 1.00 0.00 C ATOM 93 CE LYS A 8 3.705 -6.258 1.245 1.00 0.00 C ATOM 94 NZ LYS A 8 4.028 -7.143 0.104 1.00 0.00 N ATOM 0 H LYS A 8 -0.789 -1.913 -0.268 1.00 0.00 H new ATOM 0 HA LYS A 8 0.674 -3.344 1.885 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.289 -4.287 -0.362 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.188 -2.956 -1.063 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.660 -4.838 -0.975 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.215 -3.691 0.227 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.094 -5.050 2.014 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.597 -6.211 0.799 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.514 -5.540 1.381 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.652 -6.854 2.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.930 -7.628 0.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.273 -7.849 -0.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.108 -6.575 -0.764 1.00 0.00 H new ATOM 108 N LEU A 9 2.012 -1.339 2.628 1.00 0.00 N ATOM 109 CA LEU A 9 2.887 -0.234 3.104 1.00 0.00 C ATOM 110 C LEU A 9 4.417 -0.494 2.969 1.00 0.00 C ATOM 111 O LEU A 9 5.124 -0.792 3.936 1.00 0.00 O ATOM 112 CB LEU A 9 2.472 0.174 4.550 1.00 0.00 C ATOM 113 CG LEU A 9 1.009 0.653 4.794 1.00 0.00 C ATOM 114 CD1 LEU A 9 0.778 0.939 6.290 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.624 1.894 3.964 1.00 0.00 C ATOM 0 H LEU A 9 1.676 -1.945 3.376 1.00 0.00 H new ATOM 0 HA LEU A 9 2.721 0.606 2.429 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.654 -0.681 5.201 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.141 0.971 4.875 1.00 0.00 H new ATOM 0 HG LEU A 9 0.366 -0.163 4.464 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.249 1.272 6.442 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.954 0.030 6.866 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.465 1.717 6.622 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.407 2.173 4.183 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.286 2.722 4.219 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.720 1.666 2.902 1.00 0.00 H new ATOM 127 N ILE A 10 4.902 -0.354 1.727 1.00 0.00 N ATOM 128 CA ILE A 10 6.343 -0.488 1.368 1.00 0.00 C ATOM 129 C ILE A 10 6.535 0.367 0.070 1.00 0.00 C ATOM 130 O ILE A 10 6.693 -0.162 -1.035 1.00 0.00 O ATOM 131 CB ILE A 10 6.869 -1.973 1.372 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.407 -2.101 1.560 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.353 -2.899 0.242 1.00 0.00 C ATOM 134 CD1 ILE A 10 9.306 -1.521 0.454 1.00 0.00 C ATOM 0 H ILE A 10 4.307 -0.142 0.926 1.00 0.00 H new ATOM 0 HA ILE A 10 7.009 -0.087 2.132 1.00 0.00 H new ATOM 0 HB ILE A 10 6.394 -2.360 2.273 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.673 -1.616 2.499 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.646 -3.159 1.668 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.789 -3.891 0.357 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.267 -2.971 0.298 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.640 -2.487 -0.725 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.352 -1.680 0.715 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.088 -2.019 -0.491 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.115 -0.453 0.353 1.00 0.00 H new HETATM 146 N DAB A 11 6.499 1.709 0.215 1.00 0.00 N HETATM 147 CA DAB A 11 6.647 2.670 -0.921 1.00 0.00 C HETATM 148 C DAB A 11 7.591 3.868 -0.542 1.00 0.00 C HETATM 149 O DAB A 11 7.307 5.019 -0.887 1.00 0.00 O HETATM 150 CB DAB A 11 5.223 3.150 -1.360 1.00 0.00 C HETATM 151 CG DAB A 11 4.294 2.079 -1.983 1.00 0.00 C HETATM 152 ND DAB A 11 2.976 2.629 -2.375 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.779 1.647 -2.859 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.148 1.269 -1.268 1.00 0.00 H new HETATM 0 HB3 DAB A 11 4.721 3.571 -0.489 1.00 0.00 H new HETATM 0 HB2 DAB A 11 5.343 3.959 -2.081 1.00 0.00 H new HETATM 0 HA DAB A 11 7.124 2.171 -1.764 1.00 0.00 H new HETATM 0 H DAB A 11 6.984 1.881 1.095 1.00 0.00 H new ATOM 160 N THR A 12 8.755 3.609 0.099 1.00 0.00 N ATOM 161 CA THR A 12 9.706 4.671 0.529 1.00 0.00 C ATOM 162 C THR A 12 10.564 5.150 -0.681 1.00 0.00 C ATOM 163 O THR A 12 11.450 4.429 -1.153 1.00 0.00 O ATOM 164 CB THR A 12 10.568 4.209 1.747 1.00 0.00 C ATOM 165 OG1 THR A 12 9.740 3.679 2.779 1.00 0.00 O ATOM 166 CG2 THR A 12 11.381 5.345 2.395 1.00 0.00 C ATOM 0 H THR A 12 9.063 2.665 0.333 1.00 0.00 H new ATOM 0 HA THR A 12 9.137 5.532 0.879 1.00 0.00 H new ATOM 0 HB THR A 12 11.249 3.464 1.336 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.111 4.368 3.080 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.954 4.950 3.233 1.00 0.00 H new ATOM 0 HG22 THR A 12 12.062 5.771 1.658 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.703 6.120 2.753 1.00 0.00 H new ATOM 174 N THR A 13 10.277 6.371 -1.165 1.00 0.00 N ATOM 175 CA THR A 13 10.991 6.983 -2.320 1.00 0.00 C ATOM 176 C THR A 13 11.032 8.529 -2.126 1.00 0.00 C ATOM 177 O THR A 13 9.993 9.178 -1.958 1.00 0.00 O ATOM 178 CB THR A 13 10.394 6.524 -3.688 1.00 0.00 C ATOM 179 OG1 THR A 13 11.195 7.028 -4.752 1.00 0.00 O ATOM 180 CG2 THR A 13 8.928 6.901 -3.982 1.00 0.00 C ATOM 0 H THR A 13 9.547 6.967 -0.774 1.00 0.00 H new ATOM 0 HA THR A 13 12.021 6.629 -2.349 1.00 0.00 H new ATOM 0 HB THR A 13 10.401 5.437 -3.613 1.00 0.00 H new ATOM 0 HG1 THR A 13 10.820 6.738 -5.610 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.644 6.520 -4.963 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.280 6.464 -3.222 1.00 0.00 H new ATOM 0 HG23 THR A 13 8.822 7.986 -3.969 1.00 0.00 H new ATOM 188 N ALA A 14 12.245 9.115 -2.167 1.00 0.00 N ATOM 189 CA ALA A 14 12.442 10.576 -1.999 1.00 0.00 C ATOM 190 C ALA A 14 12.333 11.301 -3.362 1.00 0.00 C ATOM 191 O ALA A 14 13.295 11.580 -4.080 1.00 0.00 O ATOM 192 CB ALA A 14 13.792 10.809 -1.293 1.00 0.00 C ATOM 193 OXT ALA A 14 11.031 11.587 -3.685 1.00 0.00 O ATOM 0 H ALA A 14 13.111 8.598 -2.316 1.00 0.00 H new ATOM 0 HA ALA A 14 11.657 11.002 -1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 14 13.954 11.879 -1.161 1.00 0.00 H new ATOM 0 HB2 ALA A 14 13.782 10.321 -0.319 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.596 10.393 -1.899 1.00 0.00 H new TER 200 ALA A 14