USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 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 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 DAB H : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Set 1.1: A 6 SER OG : rot 180:sc= 0.969 USER MOD Set 1.2: A 13 THR OG1 : rot 169:sc= 1.15 USER MOD Single : A 8 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.554) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -11.025 4.552 -8.447 1.00 0.00 C HETATM 2 O ACE A 1 -11.660 4.421 -7.399 1.00 0.00 O HETATM 3 CH3 ACE A 1 -11.753 4.686 -9.781 1.00 0.00 C HETATM 0 H1 ACE A 1 -11.494 5.639 -10.243 1.00 0.00 H new HETATM 0 H2 ACE A 1 -11.456 3.871 -10.441 1.00 0.00 H new HETATM 0 H3 ACE A 1 -12.829 4.644 -9.614 1.00 0.00 H new ATOM 7 N ILE A 2 -9.687 4.576 -8.516 1.00 0.00 N ATOM 8 CA ILE A 2 -8.808 4.463 -7.318 1.00 0.00 C ATOM 9 C ILE A 2 -7.520 5.309 -7.581 1.00 0.00 C ATOM 10 O ILE A 2 -6.614 4.864 -8.295 1.00 0.00 O ATOM 11 CB ILE A 2 -8.593 2.957 -6.886 1.00 0.00 C ATOM 12 CG1 ILE A 2 -8.172 2.803 -5.397 1.00 0.00 C ATOM 13 CG2 ILE A 2 -7.657 2.104 -7.782 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.333 2.965 -4.403 1.00 0.00 C ATOM 0 H ILE A 2 -9.175 4.673 -9.393 1.00 0.00 H new ATOM 0 HA ILE A 2 -9.277 4.888 -6.431 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.592 2.546 -7.031 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.721 1.821 -5.257 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.404 3.542 -5.168 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.592 1.093 -7.381 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.057 2.067 -8.795 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.663 2.552 -7.800 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.961 2.844 -3.386 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.771 3.957 -4.514 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.092 2.209 -4.604 1.00 0.00 H new ATOM 26 N TRP A 3 -7.450 6.547 -7.041 1.00 0.00 N ATOM 27 CA TRP A 3 -6.265 7.433 -7.213 1.00 0.00 C ATOM 28 C TRP A 3 -6.020 8.162 -5.862 1.00 0.00 C ATOM 29 O TRP A 3 -6.699 9.140 -5.530 1.00 0.00 O ATOM 30 CB TRP A 3 -6.425 8.402 -8.417 1.00 0.00 C ATOM 31 CG TRP A 3 -5.103 9.010 -8.905 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.565 10.263 -8.539 1.00 0.00 C ATOM 33 CD2 TRP A 3 -4.170 8.440 -9.757 1.00 0.00 C ATOM 34 NE1 TRP A 3 -3.309 10.485 -9.136 1.00 0.00 N ATOM 35 CE2 TRP A 3 -3.080 9.338 -9.878 1.00 0.00 C ATOM 36 CE3 TRP A 3 -4.151 7.191 -10.430 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.960 8.989 -10.669 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -3.035 6.869 -11.202 1.00 0.00 C ATOM 39 CH2 TRP A 3 -1.955 7.753 -11.320 1.00 0.00 C ATOM 0 H TRP A 3 -8.197 6.959 -6.482 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.384 6.841 -7.462 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.894 7.866 -9.242 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.102 9.208 -8.135 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.056 10.965 -7.882 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.706 11.303 -9.043 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.981 6.506 -10.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.124 9.666 -10.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.003 5.921 -11.718 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.104 7.474 -11.924 1.00 0.00 H new ATOM 50 N GLY A 4 -5.049 7.657 -5.091 1.00 0.00 N ATOM 51 CA GLY A 4 -4.692 8.229 -3.773 1.00 0.00 C ATOM 52 C GLY A 4 -3.692 7.328 -3.031 1.00 0.00 C ATOM 53 O GLY A 4 -2.496 7.628 -2.995 1.00 0.00 O ATOM 0 H GLY A 4 -4.488 6.847 -5.354 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.261 9.221 -3.908 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.592 8.352 -3.171 1.00 0.00 H new ATOM 57 N GLU A 5 -4.200 6.236 -2.432 1.00 0.00 N ATOM 58 CA GLU A 5 -3.367 5.258 -1.684 1.00 0.00 C ATOM 59 C GLU A 5 -3.782 3.841 -2.173 1.00 0.00 C ATOM 60 O GLU A 5 -4.805 3.301 -1.738 1.00 0.00 O ATOM 61 CB GLU A 5 -3.546 5.466 -0.147 1.00 0.00 C ATOM 62 CG GLU A 5 -2.428 4.916 0.775 1.00 0.00 C ATOM 63 CD GLU A 5 -2.174 3.394 0.722 1.00 0.00 C ATOM 64 OE1 GLU A 5 -2.983 2.619 1.238 1.00 0.00 O ATOM 0 H GLU A 5 -5.192 6.001 -2.448 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.302 5.394 -1.873 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.644 6.535 0.041 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.487 5.003 0.150 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.498 5.425 0.524 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.671 5.185 1.803 1.00 0.00 H new ATOM 71 N SER A 6 -2.995 3.253 -3.095 1.00 0.00 N ATOM 72 CA SER A 6 -3.259 1.888 -3.641 1.00 0.00 C ATOM 73 C SER A 6 -1.924 1.180 -4.063 1.00 0.00 C ATOM 74 O SER A 6 -0.899 1.845 -4.264 1.00 0.00 O ATOM 75 CB SER A 6 -4.325 1.916 -4.770 1.00 0.00 C ATOM 76 OG SER A 6 -3.897 2.654 -5.911 1.00 0.00 O ATOM 0 H SER A 6 -2.164 3.697 -3.485 1.00 0.00 H new ATOM 0 HA SER A 6 -3.690 1.281 -2.845 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.558 0.894 -5.070 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.246 2.353 -4.384 1.00 0.00 H new ATOM 0 HG SER A 6 -4.601 2.640 -6.592 1.00 0.00 H new ATOM 82 N GLY A 7 -1.927 -0.167 -4.215 1.00 0.00 N ATOM 83 CA GLY A 7 -0.711 -0.935 -4.582 1.00 0.00 C ATOM 84 C GLY A 7 -0.281 -1.838 -3.406 1.00 0.00 C ATOM 85 O GLY A 7 0.139 -1.318 -2.367 1.00 0.00 O ATOM 0 H GLY A 7 -2.758 -0.744 -4.089 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.908 -1.543 -5.465 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.097 -0.251 -4.840 1.00 0.00 H new ATOM 89 N LYS A 8 -0.361 -3.177 -3.566 1.00 0.00 N ATOM 90 CA LYS A 8 0.017 -4.153 -2.497 1.00 0.00 C ATOM 91 C LYS A 8 1.477 -4.060 -1.944 1.00 0.00 C ATOM 92 O LYS A 8 1.653 -4.005 -0.723 1.00 0.00 O ATOM 93 CB LYS A 8 -0.423 -5.595 -2.880 1.00 0.00 C ATOM 94 CG LYS A 8 0.271 -6.265 -4.094 1.00 0.00 C ATOM 95 CD LYS A 8 -0.309 -7.631 -4.524 1.00 0.00 C ATOM 96 CE LYS A 8 0.046 -8.847 -3.641 1.00 0.00 C ATOM 97 NZ LYS A 8 -0.776 -8.948 -2.420 1.00 0.00 N ATOM 0 H LYS A 8 -0.685 -3.618 -4.427 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.556 -3.843 -1.623 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.268 -6.234 -2.011 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.495 -5.577 -3.075 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.216 -5.584 -4.943 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.327 -6.397 -3.859 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.395 -7.543 -4.560 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.028 -7.839 -5.540 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.074 -9.758 -4.227 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.097 -8.786 -3.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.822 -9.941 -2.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.350 -8.372 -1.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.737 -8.602 -2.619 1.00 0.00 H new ATOM 110 N LEU A 9 2.502 -4.036 -2.821 1.00 0.00 N ATOM 111 CA LEU A 9 3.928 -3.911 -2.405 1.00 0.00 C ATOM 112 C LEU A 9 4.274 -2.408 -2.150 1.00 0.00 C ATOM 113 O LEU A 9 4.548 -2.037 -1.006 1.00 0.00 O ATOM 114 CB LEU A 9 4.827 -4.642 -3.448 1.00 0.00 C ATOM 115 CG LEU A 9 6.352 -4.695 -3.148 1.00 0.00 C ATOM 116 CD1 LEU A 9 6.695 -5.531 -1.898 1.00 0.00 C ATOM 117 CD2 LEU A 9 7.124 -5.239 -4.365 1.00 0.00 C ATOM 0 H LEU A 9 2.374 -4.102 -3.831 1.00 0.00 H new ATOM 0 HA LEU A 9 4.120 -4.406 -1.453 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.465 -5.665 -3.549 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.688 -4.157 -4.414 1.00 0.00 H new ATOM 0 HG LEU A 9 6.658 -3.669 -2.942 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.774 -5.528 -1.743 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.202 -5.101 -1.026 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.351 -6.556 -2.040 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.189 -5.269 -4.136 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.774 -6.245 -4.598 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.955 -4.589 -5.223 1.00 0.00 H new ATOM 129 N ILE A 10 4.250 -1.564 -3.204 1.00 0.00 N ATOM 130 CA ILE A 10 4.530 -0.104 -3.105 1.00 0.00 C ATOM 131 C ILE A 10 3.151 0.641 -3.065 1.00 0.00 C ATOM 132 O ILE A 10 2.476 0.818 -4.081 1.00 0.00 O ATOM 133 CB ILE A 10 5.579 0.400 -4.171 1.00 0.00 C ATOM 134 CG1 ILE A 10 5.468 -0.079 -5.654 1.00 0.00 C ATOM 135 CG2 ILE A 10 7.022 0.089 -3.692 1.00 0.00 C ATOM 136 CD1 ILE A 10 4.303 0.480 -6.480 1.00 0.00 C ATOM 0 H ILE A 10 4.036 -1.871 -4.153 1.00 0.00 H new ATOM 0 HA ILE A 10 5.051 0.136 -2.178 1.00 0.00 H new ATOM 0 HB ILE A 10 5.330 1.460 -4.216 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.397 0.176 -6.163 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.393 -1.166 -5.654 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.736 0.442 -4.436 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.207 0.593 -2.744 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.137 -0.987 -3.559 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.342 0.069 -7.489 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.359 0.203 -6.011 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.379 1.566 -6.528 1.00 0.00 H new HETATM 148 N DAB A 11 2.730 1.055 -1.852 1.00 0.00 N HETATM 149 CA DAB A 11 1.438 1.764 -1.618 1.00 0.00 C HETATM 150 C DAB A 11 1.643 3.304 -1.732 1.00 0.00 C HETATM 151 O DAB A 11 1.894 4.009 -0.750 1.00 0.00 O HETATM 152 CB DAB A 11 0.821 1.307 -0.261 1.00 0.00 C HETATM 153 CG DAB A 11 -0.695 1.564 -0.058 1.00 0.00 C HETATM 154 ND DAB A 11 -1.052 2.992 0.103 1.00 0.00 N HETATM 0 HG3 DAB A 11 -1.238 1.159 -0.912 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -1.030 1.016 0.822 1.00 0.00 H new HETATM 0 HD1 DAB A 11 -0.324 3.706 0.075 1.00 0.00 H new HETATM 0 HB3 DAB A 11 1.002 0.238 -0.149 1.00 0.00 H new HETATM 0 HB2 DAB A 11 1.361 1.808 0.543 1.00 0.00 H new HETATM 0 HA DAB A 11 0.714 1.499 -2.388 1.00 0.00 H new ATOM 162 N THR A 12 1.528 3.790 -2.973 1.00 0.00 N ATOM 163 CA THR A 12 1.683 5.226 -3.333 1.00 0.00 C ATOM 164 C THR A 12 1.065 5.403 -4.750 1.00 0.00 C ATOM 165 O THR A 12 1.563 4.830 -5.727 1.00 0.00 O ATOM 166 CB THR A 12 3.148 5.758 -3.201 1.00 0.00 C ATOM 167 OG1 THR A 12 3.174 7.149 -3.507 1.00 0.00 O ATOM 168 CG2 THR A 12 4.236 5.065 -4.045 1.00 0.00 C ATOM 0 H THR A 12 1.321 3.197 -3.777 1.00 0.00 H new ATOM 0 HA THR A 12 1.150 5.852 -2.617 1.00 0.00 H new ATOM 0 HB THR A 12 3.408 5.530 -2.167 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.091 7.485 -3.423 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.200 5.536 -3.853 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.288 4.010 -3.776 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.990 5.158 -5.103 1.00 0.00 H new ATOM 176 N THR A 13 -0.021 6.192 -4.857 1.00 0.00 N ATOM 177 CA THR A 13 -0.714 6.438 -6.156 1.00 0.00 C ATOM 178 C THR A 13 -1.027 7.962 -6.245 1.00 0.00 C ATOM 179 O THR A 13 -2.109 8.414 -5.862 1.00 0.00 O ATOM 180 CB THR A 13 -1.955 5.496 -6.270 1.00 0.00 C ATOM 181 OG1 THR A 13 -1.553 4.134 -6.159 1.00 0.00 O ATOM 182 CG2 THR A 13 -2.711 5.613 -7.601 1.00 0.00 C ATOM 0 H THR A 13 -0.445 6.674 -4.065 1.00 0.00 H new ATOM 0 HA THR A 13 -0.095 6.193 -7.019 1.00 0.00 H new ATOM 0 HB THR A 13 -2.615 5.809 -5.461 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.345 3.567 -6.051 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.558 4.927 -7.600 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.071 6.634 -7.726 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.041 5.361 -8.423 1.00 0.00 H new ATOM 190 N ALA A 14 -0.061 8.751 -6.759 1.00 0.00 N ATOM 191 CA ALA A 14 -0.209 10.223 -6.897 1.00 0.00 C ATOM 192 C ALA A 14 0.547 10.739 -8.139 1.00 0.00 C ATOM 193 O ALA A 14 -0.012 11.331 -9.061 1.00 0.00 O ATOM 194 CB ALA A 14 0.249 10.936 -5.608 1.00 0.00 C ATOM 195 OXT ALA A 14 1.898 10.487 -8.096 1.00 0.00 O ATOM 0 H ALA A 14 0.836 8.395 -7.088 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.264 10.454 -7.044 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.134 12.013 -5.727 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.359 10.597 -4.769 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.296 10.703 -5.415 1.00 0.00 H new TER 202 ALA A 14