USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (8 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 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot -160:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -20:sc= 0.0235 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.036 -12.690 1.546 1.00 0.00 C HETATM 2 O ACE A 1 2.019 -13.426 1.449 1.00 0.00 O HETATM 3 CH3 ACE A 1 0.043 -12.872 2.690 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.001 -11.958 3.283 1.00 0.00 H new HETATM 0 H2 ACE A 1 -0.945 -13.088 2.283 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.364 -13.700 3.322 1.00 0.00 H new ATOM 7 N ILE A 2 0.747 -11.700 0.690 1.00 0.00 N ATOM 8 CA ILE A 2 1.596 -11.360 -0.496 1.00 0.00 C ATOM 9 C ILE A 2 2.012 -9.853 -0.496 1.00 0.00 C ATOM 10 O ILE A 2 3.213 -9.567 -0.522 1.00 0.00 O ATOM 11 CB ILE A 2 1.025 -11.877 -1.870 1.00 0.00 C ATOM 12 CG1 ILE A 2 -0.441 -11.452 -2.197 1.00 0.00 C ATOM 13 CG2 ILE A 2 1.202 -13.411 -2.004 1.00 0.00 C ATOM 14 CD1 ILE A 2 -0.870 -11.621 -3.664 1.00 0.00 C ATOM 0 H ILE A 2 -0.076 -11.105 0.786 1.00 0.00 H new ATOM 0 HA ILE A 2 2.519 -11.929 -0.384 1.00 0.00 H new ATOM 0 HB ILE A 2 1.629 -11.369 -2.622 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.117 -12.033 -1.570 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.568 -10.406 -1.918 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.799 -13.741 -2.961 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.262 -13.661 -1.950 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.670 -13.911 -1.195 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.904 -11.297 -3.780 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.226 -11.017 -4.303 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.784 -12.669 -3.950 1.00 0.00 H new ATOM 26 N TRP A 3 1.057 -8.898 -0.466 1.00 0.00 N ATOM 27 CA TRP A 3 1.360 -7.440 -0.464 1.00 0.00 C ATOM 28 C TRP A 3 1.722 -6.880 0.946 1.00 0.00 C ATOM 29 O TRP A 3 2.830 -6.364 1.119 1.00 0.00 O ATOM 30 CB TRP A 3 0.189 -6.682 -1.165 1.00 0.00 C ATOM 31 CG TRP A 3 0.357 -5.158 -1.319 1.00 0.00 C ATOM 32 CD1 TRP A 3 -0.448 -4.166 -0.713 1.00 0.00 C ATOM 33 CD2 TRP A 3 1.303 -4.461 -2.053 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.027 -2.868 -1.054 1.00 0.00 N ATOM 35 CE2 TRP A 3 1.059 -3.074 -1.885 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.377 -4.907 -2.863 1.00 0.00 C ATOM 37 CZ2 TRP A 3 1.883 -2.125 -2.535 1.00 0.00 C ATOM 38 CZ3 TRP A 3 3.181 -3.952 -3.488 1.00 0.00 C ATOM 39 CH2 TRP A 3 2.937 -2.582 -3.328 1.00 0.00 C ATOM 0 H TRP A 3 0.059 -9.108 -0.443 1.00 0.00 H new ATOM 0 HA TRP A 3 2.271 -7.270 -1.037 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.048 -7.112 -2.156 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.726 -6.870 -0.603 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.286 -4.379 -0.066 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.430 -1.979 -0.757 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.569 -5.962 -2.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.700 -1.067 -2.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.006 -4.275 -4.106 1.00 0.00 H new ATOM 0 HH2 TRP A 3 3.575 -1.867 -3.827 1.00 0.00 H new ATOM 50 N GLY A 4 0.797 -6.955 1.924 1.00 0.00 N ATOM 51 CA GLY A 4 1.025 -6.413 3.285 1.00 0.00 C ATOM 52 C GLY A 4 0.615 -4.928 3.328 1.00 0.00 C ATOM 53 O GLY A 4 -0.548 -4.611 3.592 1.00 0.00 O ATOM 0 H GLY A 4 -0.119 -7.386 1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.448 -6.981 4.015 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.075 -6.518 3.558 1.00 0.00 H new ATOM 57 N ASP A 5 1.586 -4.033 3.069 1.00 0.00 N ATOM 58 CA ASP A 5 1.352 -2.564 3.027 1.00 0.00 C ATOM 59 C ASP A 5 2.427 -1.877 2.102 1.00 0.00 C ATOM 60 O ASP A 5 3.525 -2.411 1.900 1.00 0.00 O ATOM 61 CB ASP A 5 1.322 -1.954 4.467 1.00 0.00 C ATOM 62 CG ASP A 5 0.758 -0.520 4.536 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.517 0.448 4.625 1.00 0.00 O ATOM 0 H ASP A 5 2.553 -4.298 2.883 1.00 0.00 H new ATOM 0 HA ASP A 5 0.370 -2.371 2.594 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.723 -2.599 5.110 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.335 -1.954 4.870 1.00 0.00 H new ATOM 68 N SER A 6 2.136 -0.672 1.558 1.00 0.00 N ATOM 69 CA SER A 6 3.075 0.075 0.679 1.00 0.00 C ATOM 70 C SER A 6 4.190 0.854 1.451 1.00 0.00 C ATOM 71 O SER A 6 5.373 0.597 1.215 1.00 0.00 O ATOM 72 CB SER A 6 2.233 0.995 -0.236 1.00 0.00 C ATOM 73 OG SER A 6 3.049 1.584 -1.243 1.00 0.00 O ATOM 0 H SER A 6 1.250 -0.190 1.713 1.00 0.00 H new ATOM 0 HA SER A 6 3.637 -0.642 0.080 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.432 0.420 -0.700 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.761 1.776 0.360 1.00 0.00 H new ATOM 0 HG SER A 6 2.603 2.379 -1.602 1.00 0.00 H new ATOM 79 N GLY A 7 3.820 1.791 2.349 1.00 0.00 N ATOM 80 CA GLY A 7 4.786 2.608 3.125 1.00 0.00 C ATOM 81 C GLY A 7 5.061 4.000 2.510 1.00 0.00 C ATOM 82 O GLY A 7 6.215 4.325 2.220 1.00 0.00 O ATOM 0 H GLY A 7 2.845 2.005 2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.406 2.737 4.139 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.727 2.064 3.204 1.00 0.00 H new ATOM 86 N LYS A 8 4.001 4.811 2.327 1.00 0.00 N ATOM 87 CA LYS A 8 4.091 6.179 1.744 1.00 0.00 C ATOM 88 C LYS A 8 2.813 6.967 2.168 1.00 0.00 C ATOM 89 O LYS A 8 2.919 7.903 2.965 1.00 0.00 O ATOM 90 CB LYS A 8 4.369 6.146 0.204 1.00 0.00 C ATOM 91 CG LYS A 8 4.862 7.458 -0.454 1.00 0.00 C ATOM 92 CD LYS A 8 3.790 8.549 -0.665 1.00 0.00 C ATOM 93 CE LYS A 8 4.319 9.757 -1.459 1.00 0.00 C ATOM 94 NZ LYS A 8 3.267 10.782 -1.624 1.00 0.00 N ATOM 0 H LYS A 8 3.050 4.541 2.578 1.00 0.00 H new ATOM 0 HA LYS A 8 4.955 6.714 2.139 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.111 5.372 0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.451 5.840 -0.299 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.660 7.874 0.162 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.300 7.214 -1.422 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.938 8.118 -1.191 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.427 8.888 0.305 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.176 10.190 -0.943 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.669 9.429 -2.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.647 11.586 -2.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.461 10.372 -2.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.952 11.110 -0.689 1.00 0.00 H new ATOM 108 N LEU A 9 1.627 6.609 1.627 1.00 0.00 N ATOM 109 CA LEU A 9 0.336 7.275 1.950 1.00 0.00 C ATOM 110 C LEU A 9 -0.771 6.183 2.065 1.00 0.00 C ATOM 111 O LEU A 9 -1.190 5.871 3.183 1.00 0.00 O ATOM 112 CB LEU A 9 0.062 8.433 0.940 1.00 0.00 C ATOM 113 CG LEU A 9 -1.211 9.293 1.179 1.00 0.00 C ATOM 114 CD1 LEU A 9 -1.151 10.110 2.485 1.00 0.00 C ATOM 115 CD2 LEU A 9 -1.455 10.238 -0.014 1.00 0.00 C ATOM 0 H LEU A 9 1.533 5.849 0.953 1.00 0.00 H new ATOM 0 HA LEU A 9 0.358 7.773 2.919 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.926 9.098 0.945 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.003 8.002 -0.059 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.041 8.593 1.275 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.068 10.689 2.595 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.046 9.433 3.333 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.297 10.786 2.452 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.350 10.833 0.170 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.598 10.900 -0.135 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.590 9.650 -0.922 1.00 0.00 H new ATOM 127 N ILE A 10 -1.233 5.599 0.936 1.00 0.00 N ATOM 128 CA ILE A 10 -2.282 4.537 0.926 1.00 0.00 C ATOM 129 C ILE A 10 -1.566 3.152 1.058 1.00 0.00 C ATOM 130 O ILE A 10 -0.789 2.753 0.184 1.00 0.00 O ATOM 131 CB ILE A 10 -3.237 4.744 -0.305 1.00 0.00 C ATOM 132 CG1 ILE A 10 -4.655 4.123 -0.137 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.627 4.440 -1.697 1.00 0.00 C ATOM 134 CD1 ILE A 10 -4.787 2.593 -0.167 1.00 0.00 C ATOM 0 H ILE A 10 -0.895 5.845 0.006 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.961 4.589 1.777 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.372 5.826 -0.295 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.061 4.473 0.812 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.291 4.527 -0.925 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.376 4.617 -2.469 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.769 5.090 -1.868 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.307 3.399 -1.734 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.833 2.315 -0.037 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.427 2.215 -1.124 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.194 2.161 0.639 1.00 0.00 H new HETATM 146 N SET A 11 -1.828 2.432 2.165 1.00 0.00 N HETATM 147 CA SET A 11 -1.192 1.116 2.447 1.00 0.00 C HETATM 148 CB SET A 11 -1.701 -0.085 1.584 1.00 0.00 C HETATM 149 OG SET A 11 -0.930 -0.598 0.770 1.00 0.00 O HETATM 150 NT SET A 11 -0.571 -0.412 4.406 1.00 0.00 N HETATM 151 C SET A 11 -1.223 0.867 3.990 1.00 0.00 C HETATM 0 HA SET A 11 -0.155 1.174 2.117 1.00 0.00 H new ATOM 157 N THR A 12 -2.963 -0.519 1.754 1.00 0.00 N ATOM 158 CA THR A 12 -3.536 -1.701 1.034 1.00 0.00 C ATOM 159 C THR A 12 -3.552 -1.780 -0.528 1.00 0.00 C ATOM 160 O THR A 12 -3.576 -2.893 -1.062 1.00 0.00 O ATOM 161 CB THR A 12 -4.910 -2.058 1.684 1.00 0.00 C ATOM 162 OG1 THR A 12 -5.301 -3.374 1.306 1.00 0.00 O ATOM 163 CG2 THR A 12 -6.080 -1.108 1.358 1.00 0.00 C ATOM 0 HA THR A 12 -2.774 -2.466 1.187 1.00 0.00 H new ATOM 0 HB THR A 12 -4.726 -1.963 2.754 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.816 -3.640 0.497 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.982 -1.454 1.863 1.00 0.00 H new ATOM 0 HG22 THR A 12 -5.837 -0.101 1.699 1.00 0.00 H new ATOM 0 HG23 THR A 12 -6.249 -1.096 0.281 1.00 0.00 H new ATOM 171 N THR A 13 -3.543 -0.647 -1.246 1.00 0.00 N ATOM 172 CA THR A 13 -3.564 -0.638 -2.739 1.00 0.00 C ATOM 173 C THR A 13 -2.858 0.633 -3.299 1.00 0.00 C ATOM 174 O THR A 13 -3.486 1.682 -3.469 1.00 0.00 O ATOM 175 CB THR A 13 -4.996 -0.902 -3.315 1.00 0.00 C ATOM 176 OG1 THR A 13 -4.938 -0.963 -4.736 1.00 0.00 O ATOM 177 CG2 THR A 13 -6.119 0.084 -2.932 1.00 0.00 C ATOM 0 H THR A 13 -3.521 0.283 -0.827 1.00 0.00 H new ATOM 0 HA THR A 13 -2.975 -1.482 -3.098 1.00 0.00 H new ATOM 0 HB THR A 13 -5.276 -1.844 -2.844 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.835 -1.130 -5.093 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.052 -0.226 -3.404 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.244 0.090 -1.849 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.856 1.085 -3.272 1.00 0.00 H new ATOM 185 N ALA A 14 -1.550 0.521 -3.604 1.00 0.00 N ATOM 186 CA ALA A 14 -0.747 1.638 -4.163 1.00 0.00 C ATOM 187 C ALA A 14 -0.249 1.246 -5.570 1.00 0.00 C ATOM 188 O ALA A 14 0.608 0.387 -5.786 1.00 0.00 O ATOM 189 CB ALA A 14 0.420 1.965 -3.218 1.00 0.00 C ATOM 190 OXT ALA A 14 -0.877 1.959 -6.558 1.00 0.00 O ATOM 0 H ALA A 14 -1.018 -0.340 -3.472 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.359 2.535 -4.253 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.006 2.785 -3.633 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.028 2.256 -2.243 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.055 1.086 -3.106 1.00 0.00 H new TER 197 ALA A 14