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 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 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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 46:sc= 0.161 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.270 4.161 -1.893 1.00 0.00 C HETATM 2 O ACE A 1 -5.592 4.795 -2.705 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.654 4.663 -1.490 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.402 3.913 -1.748 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.677 4.844 -0.415 1.00 0.00 H new HETATM 0 H3 ACE A 1 -7.873 5.591 -2.019 1.00 0.00 H new ATOM 7 N ILE A 2 -5.876 3.012 -1.326 1.00 0.00 N ATOM 8 CA ILE A 2 -4.554 2.377 -1.610 1.00 0.00 C ATOM 9 C ILE A 2 -4.760 1.415 -2.820 1.00 0.00 C ATOM 10 O ILE A 2 -5.569 0.484 -2.746 1.00 0.00 O ATOM 11 CB ILE A 2 -3.947 1.622 -0.369 1.00 0.00 C ATOM 12 CG1 ILE A 2 -4.032 2.348 1.008 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.489 1.154 -0.632 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.308 3.699 1.137 1.00 0.00 C ATOM 0 H ILE A 2 -6.449 2.491 -0.662 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.825 3.152 -1.844 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.611 0.763 -0.270 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.085 2.505 1.242 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.633 1.677 1.769 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.108 0.638 0.249 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.473 0.476 -1.485 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.862 2.020 -0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.449 4.092 2.144 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.244 3.561 0.947 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.718 4.402 0.412 1.00 0.00 H new ATOM 26 N TRP A 3 -4.033 1.645 -3.926 1.00 0.00 N ATOM 27 CA TRP A 3 -4.136 0.796 -5.145 1.00 0.00 C ATOM 28 C TRP A 3 -2.691 0.554 -5.651 1.00 0.00 C ATOM 29 O TRP A 3 -2.077 1.432 -6.267 1.00 0.00 O ATOM 30 CB TRP A 3 -5.067 1.427 -6.219 1.00 0.00 C ATOM 31 CG TRP A 3 -6.548 1.515 -5.812 1.00 0.00 C ATOM 32 CD1 TRP A 3 -7.226 2.693 -5.428 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.465 0.491 -5.646 1.00 0.00 C ATOM 34 NE1 TRP A 3 -8.551 2.430 -5.034 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.676 1.057 -5.175 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.351 -0.913 -5.823 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -9.785 0.226 -4.889 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.457 -1.713 -5.529 1.00 0.00 C ATOM 39 CH2 TRP A 3 -9.655 -1.153 -5.068 1.00 0.00 C ATOM 0 H TRP A 3 -3.364 2.411 -4.010 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.606 -0.160 -4.914 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.707 2.430 -6.449 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.990 0.843 -7.136 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.781 3.677 -5.436 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -9.256 3.096 -4.718 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.430 -1.352 -6.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.714 0.650 -4.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.387 -2.783 -5.659 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.492 -1.798 -4.847 1.00 0.00 H new ATOM 50 N GLY A 4 -2.155 -0.648 -5.367 1.00 0.00 N ATOM 51 CA GLY A 4 -0.774 -1.022 -5.754 1.00 0.00 C ATOM 52 C GLY A 4 0.188 -0.756 -4.585 1.00 0.00 C ATOM 53 O GLY A 4 0.387 -1.633 -3.739 1.00 0.00 O ATOM 0 H GLY A 4 -2.657 -1.383 -4.869 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.738 -2.075 -6.033 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.465 -0.449 -6.628 1.00 0.00 H new HETATM 57 N DAB A 5 0.778 0.454 -4.555 1.00 0.00 N HETATM 58 CA DAB A 5 1.707 0.867 -3.472 1.00 0.00 C HETATM 59 C DAB A 5 1.646 2.409 -3.315 1.00 0.00 C HETATM 60 O DAB A 5 1.923 3.153 -4.263 1.00 0.00 O HETATM 61 CB DAB A 5 3.162 0.364 -3.713 1.00 0.00 C HETATM 62 CG DAB A 5 4.041 0.242 -2.436 1.00 0.00 C HETATM 63 ND DAB A 5 3.506 -0.693 -1.416 1.00 0.00 N HETATM 0 HG3 DAB A 5 5.039 -0.087 -2.726 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.148 1.229 -1.987 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.116 -0.611 -4.198 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.653 1.043 -4.409 1.00 0.00 H new HETATM 0 HA DAB A 5 1.387 0.399 -2.541 1.00 0.00 H new HETATM 0 H DAB A 5 0.232 1.156 -5.054 1.00 0.00 H new ATOM 71 N SER A 6 1.294 2.870 -2.103 1.00 0.00 N ATOM 72 CA SER A 6 1.197 4.321 -1.786 1.00 0.00 C ATOM 73 C SER A 6 2.372 4.694 -0.836 1.00 0.00 C ATOM 74 O SER A 6 2.221 4.703 0.390 1.00 0.00 O ATOM 75 CB SER A 6 -0.198 4.638 -1.197 1.00 0.00 C ATOM 76 OG SER A 6 -1.239 4.380 -2.137 1.00 0.00 O ATOM 0 H SER A 6 1.069 2.261 -1.316 1.00 0.00 H new ATOM 0 HA SER A 6 1.291 4.933 -2.683 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.360 4.038 -0.301 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.235 5.684 -0.891 1.00 0.00 H new ATOM 0 HG SER A 6 -2.106 4.590 -1.731 1.00 0.00 H new ATOM 82 N GLY A 7 3.552 4.986 -1.419 1.00 0.00 N ATOM 83 CA GLY A 7 4.761 5.346 -0.647 1.00 0.00 C ATOM 84 C GLY A 7 5.792 4.206 -0.645 1.00 0.00 C ATOM 85 O GLY A 7 6.654 4.155 -1.527 1.00 0.00 O ATOM 0 H GLY A 7 3.695 4.980 -2.429 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.211 6.243 -1.072 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.480 5.585 0.379 1.00 0.00 H new ATOM 89 N LYS A 8 5.701 3.310 0.354 1.00 0.00 N ATOM 90 CA LYS A 8 6.635 2.154 0.490 1.00 0.00 C ATOM 91 C LYS A 8 6.020 0.991 1.328 1.00 0.00 C ATOM 92 O LYS A 8 5.775 -0.082 0.768 1.00 0.00 O ATOM 93 CB LYS A 8 8.044 2.612 0.995 1.00 0.00 C ATOM 94 CG LYS A 8 9.163 1.543 1.032 1.00 0.00 C ATOM 95 CD LYS A 8 9.583 0.998 -0.350 1.00 0.00 C ATOM 96 CE LYS A 8 10.739 -0.014 -0.259 1.00 0.00 C ATOM 97 NZ LYS A 8 11.105 -0.520 -1.598 1.00 0.00 N ATOM 0 H LYS A 8 4.992 3.356 1.086 1.00 0.00 H new ATOM 0 HA LYS A 8 6.790 1.738 -0.505 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.381 3.432 0.360 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.928 3.015 2.001 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.039 1.971 1.520 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.829 0.709 1.650 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.725 0.523 -0.825 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.882 1.829 -0.989 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.605 0.458 0.205 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.449 -0.847 0.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.886 -1.201 -1.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.283 -0.990 -2.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.403 0.274 -2.200 1.00 0.00 H new ATOM 111 N LEU A 9 5.791 1.175 2.647 1.00 0.00 N ATOM 112 CA LEU A 9 5.232 0.117 3.541 1.00 0.00 C ATOM 113 C LEU A 9 3.751 -0.316 3.322 1.00 0.00 C ATOM 114 O LEU A 9 3.447 -1.497 3.514 1.00 0.00 O ATOM 115 CB LEU A 9 5.606 0.412 5.028 1.00 0.00 C ATOM 116 CG LEU A 9 4.916 1.523 5.882 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.865 2.915 5.226 1.00 0.00 C ATOM 118 CD2 LEU A 9 3.531 1.120 6.428 1.00 0.00 C ATOM 0 H LEU A 9 5.985 2.054 3.127 1.00 0.00 H new ATOM 0 HA LEU A 9 5.730 -0.800 3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.469 -0.523 5.571 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.673 0.634 5.039 1.00 0.00 H new ATOM 0 HG LEU A 9 5.590 1.617 6.734 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.368 3.615 5.897 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.879 3.261 5.027 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.312 2.855 4.289 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.116 1.943 7.010 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.864 0.892 5.596 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.632 0.241 7.064 1.00 0.00 H new ATOM 130 N ILE A 10 2.844 0.603 2.929 1.00 0.00 N ATOM 131 CA ILE A 10 1.405 0.284 2.697 1.00 0.00 C ATOM 132 C ILE A 10 1.214 -0.168 1.210 1.00 0.00 C ATOM 133 O ILE A 10 1.125 0.650 0.290 1.00 0.00 O ATOM 134 CB ILE A 10 0.476 1.436 3.227 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.038 1.079 3.244 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.664 2.805 2.529 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.447 -0.074 4.176 1.00 0.00 C ATOM 0 H ILE A 10 3.078 1.582 2.763 1.00 0.00 H new ATOM 0 HA ILE A 10 1.079 -0.570 3.290 1.00 0.00 H new ATOM 0 HB ILE A 10 0.821 1.539 4.256 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.598 1.969 3.532 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.343 0.825 2.229 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.021 3.533 2.965 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.690 3.145 2.666 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.455 2.702 1.464 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.523 -0.234 4.106 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.925 -0.984 3.880 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.184 0.178 5.203 1.00 0.00 H new ATOM 149 N ASP A 11 1.189 -1.499 1.009 1.00 0.00 N ATOM 150 CA ASP A 11 1.041 -2.138 -0.326 1.00 0.00 C ATOM 151 C ASP A 11 -0.170 -3.119 -0.275 1.00 0.00 C ATOM 152 O ASP A 11 -0.004 -4.325 -0.064 1.00 0.00 O ATOM 153 CB ASP A 11 2.405 -2.808 -0.720 1.00 0.00 C ATOM 154 CG ASP A 11 3.351 -2.009 -1.646 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.896 -2.586 -2.591 1.00 0.00 O ATOM 0 H ASP A 11 1.271 -2.173 1.771 1.00 0.00 H new ATOM 0 HA ASP A 11 0.820 -1.415 -1.111 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.946 -3.035 0.199 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.185 -3.760 -1.204 1.00 0.00 H new ATOM 160 N THR A 12 -1.395 -2.585 -0.466 1.00 0.00 N ATOM 161 CA THR A 12 -2.653 -3.385 -0.452 1.00 0.00 C ATOM 162 C THR A 12 -3.657 -2.797 -1.490 1.00 0.00 C ATOM 163 O THR A 12 -3.817 -1.578 -1.594 1.00 0.00 O ATOM 164 CB THR A 12 -3.246 -3.487 0.991 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.351 -4.385 0.990 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.712 -2.174 1.655 1.00 0.00 C ATOM 0 H THR A 12 -1.547 -1.591 -0.634 1.00 0.00 H new ATOM 0 HA THR A 12 -2.436 -4.410 -0.752 1.00 0.00 H new ATOM 0 HB THR A 12 -2.401 -3.832 1.587 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.721 -4.450 1.895 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.101 -2.388 2.651 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.869 -1.487 1.734 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.496 -1.718 1.050 1.00 0.00 H new ATOM 174 N THR A 13 -4.363 -3.670 -2.234 1.00 0.00 N ATOM 175 CA THR A 13 -5.371 -3.234 -3.251 1.00 0.00 C ATOM 176 C THR A 13 -6.777 -3.107 -2.583 1.00 0.00 C ATOM 177 O THR A 13 -7.620 -4.006 -2.675 1.00 0.00 O ATOM 178 CB THR A 13 -5.367 -4.161 -4.506 1.00 0.00 C ATOM 179 OG1 THR A 13 -5.598 -5.520 -4.146 1.00 0.00 O ATOM 180 CG2 THR A 13 -4.086 -4.086 -5.354 1.00 0.00 C ATOM 0 H THR A 13 -4.263 -4.682 -2.159 1.00 0.00 H new ATOM 0 HA THR A 13 -5.096 -2.247 -3.623 1.00 0.00 H new ATOM 0 HB THR A 13 -6.182 -3.782 -5.123 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.350 -5.569 -3.520 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.172 -4.763 -6.204 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.947 -3.067 -5.714 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.229 -4.375 -4.745 1.00 0.00 H new ATOM 188 N ALA A 14 -7.001 -1.972 -1.894 1.00 0.00 N ATOM 189 CA ALA A 14 -8.267 -1.667 -1.189 1.00 0.00 C ATOM 190 C ALA A 14 -8.333 -0.137 -0.991 1.00 0.00 C ATOM 191 O ALA A 14 -7.585 0.479 -0.219 1.00 0.00 O ATOM 192 CB ALA A 14 -8.353 -2.409 0.162 1.00 0.00 C ATOM 193 OXT ALA A 14 -9.309 0.436 -1.782 1.00 0.00 O ATOM 0 H ALA A 14 -6.304 -1.232 -1.808 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.116 -2.008 -1.781 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.294 -2.163 0.653 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.304 -3.484 -0.010 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.522 -2.105 0.798 1.00 0.00 H new TER 200 ALA A 14