USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 hydrogens (9 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 1 CYS H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 11 DPN H2 : A 11 DPN N : A 10 HIS C :(H bumps) USER MOD NoAdj-H: A 11 DPN H : A 11 DPN N : A 10 HIS C :(H bumps) USER MOD Set 1.1: A 2 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 4 SER OG : rot -130:sc= -1.84 USER MOD Single : A 1 CYS N :NH3+ 148:sc= 0.496 (180deg=0.164) USER MOD Single : A 10 HIS : no HD1:sc= -0.044 X(o=-0.044,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.973 -1.326 2.892 1.00 43.10 N ATOM 2 CA CYS A 1 0.023 -0.418 2.335 1.00 64.11 C ATOM 3 C CYS A 1 1.418 -0.754 2.856 1.00 60.54 C ATOM 4 O CYS A 1 1.610 -0.973 4.052 1.00 65.42 O ATOM 5 CB CYS A 1 -0.326 1.031 2.683 1.00 72.14 C ATOM 6 SG CYS A 1 -2.065 1.472 2.366 1.00 70.01 S ATOM 0 H3 CYS A 1 -1.878 -0.825 3.000 1.00 43.10 H new ATOM 0 HA CYS A 1 0.020 -0.537 1.251 1.00 64.11 H new ATOM 0 HB2 CYS A 1 -0.104 1.204 3.736 1.00 72.14 H new ATOM 0 HB3 CYS A 1 0.317 1.697 2.108 1.00 72.14 H new ATOM 10 N THR A 2 2.388 -0.795 1.948 1.00 21.41 N ATOM 11 CA THR A 2 3.765 -1.105 2.314 1.00 0.10 C ATOM 12 C THR A 2 4.692 0.067 2.015 1.00 1.52 C ATOM 13 O THR A 2 4.548 0.739 0.993 1.00 45.24 O ATOM 14 CB THR A 2 4.277 -2.352 1.568 1.00 25.34 C ATOM 15 OG1 THR A 2 4.086 -2.192 0.158 1.00 2.33 O ATOM 16 CG2 THR A 2 3.554 -3.602 2.045 1.00 34.03 C ATOM 0 H THR A 2 2.246 -0.617 0.954 1.00 21.41 H new ATOM 0 HA THR A 2 3.769 -1.303 3.386 1.00 0.10 H new ATOM 0 HB THR A 2 5.340 -2.464 1.779 1.00 25.34 H new ATOM 0 HG1 THR A 2 4.416 -2.988 -0.309 1.00 2.33 H new ATOM 0 HG21 THR A 2 3.932 -4.470 1.504 1.00 34.03 H new ATOM 0 HG22 THR A 2 3.726 -3.737 3.113 1.00 34.03 H new ATOM 0 HG23 THR A 2 2.485 -3.497 1.860 1.00 34.03 H new ATOM 24 N ALA A 3 5.642 0.309 2.913 1.00 52.23 N ATOM 25 CA ALA A 3 6.594 1.399 2.742 1.00 10.42 C ATOM 26 C ALA A 3 7.671 1.034 1.727 1.00 71.04 C ATOM 27 O ALA A 3 8.856 0.981 2.056 1.00 74.20 O ATOM 28 CB ALA A 3 7.226 1.761 4.078 1.00 2.32 C ATOM 0 H ALA A 3 5.772 -0.235 3.766 1.00 52.23 H new ATOM 0 HA ALA A 3 6.053 2.265 2.361 1.00 10.42 H new ATOM 0 HB1 ALA A 3 7.935 2.577 3.936 1.00 2.32 H new ATOM 0 HB2 ALA A 3 6.449 2.073 4.775 1.00 2.32 H new ATOM 0 HB3 ALA A 3 7.748 0.893 4.481 1.00 2.32 H new ATOM 34 N SER A 4 7.252 0.784 0.490 1.00 32.35 N ATOM 35 CA SER A 4 8.180 0.420 -0.573 1.00 64.32 C ATOM 36 C SER A 4 8.792 1.664 -1.211 1.00 11.12 C ATOM 37 O SER A 4 8.517 2.789 -0.791 1.00 13.15 O ATOM 38 CB SER A 4 7.468 -0.416 -1.638 1.00 2.44 C ATOM 39 OG SER A 4 6.096 -0.071 -1.723 1.00 42.14 O ATOM 0 H SER A 4 6.275 0.827 0.200 1.00 32.35 H new ATOM 0 HA SER A 4 8.982 -0.173 -0.133 1.00 64.32 H new ATOM 0 HB2 SER A 4 7.946 -0.262 -2.606 1.00 2.44 H new ATOM 0 HB3 SER A 4 7.566 -1.475 -1.399 1.00 2.44 H new ATOM 0 HG SER A 4 5.551 -0.885 -1.686 1.00 42.14 H new ATOM 44 N ILE A 5 9.621 1.453 -2.228 1.00 2.20 N ATOM 45 CA ILE A 5 10.270 2.557 -2.925 1.00 4.35 C ATOM 46 C ILE A 5 10.205 2.366 -4.436 1.00 2.51 C ATOM 47 O ILE A 5 11.041 1.692 -5.038 1.00 12.24 O ATOM 48 CB ILE A 5 11.743 2.703 -2.499 1.00 30.01 C ATOM 49 CG1 ILE A 5 11.842 2.893 -0.985 1.00 4.42 C ATOM 50 CG2 ILE A 5 12.391 3.871 -3.228 1.00 60.30 C ATOM 51 CD1 ILE A 5 11.156 4.146 -0.485 1.00 72.34 C ATOM 0 H ILE A 5 9.859 0.529 -2.587 1.00 2.20 H new ATOM 0 HA ILE A 5 9.730 3.464 -2.653 1.00 4.35 H new ATOM 0 HB ILE A 5 12.276 1.791 -2.767 1.00 30.01 H new ATOM 0 HG12 ILE A 5 11.404 2.027 -0.489 1.00 4.42 H new ATOM 0 HG13 ILE A 5 12.893 2.926 -0.699 1.00 4.42 H new ATOM 0 HG21 ILE A 5 13.432 3.962 -2.917 1.00 60.30 H new ATOM 0 HG22 ILE A 5 12.348 3.698 -4.303 1.00 60.30 H new ATOM 0 HG23 ILE A 5 11.859 4.791 -2.987 1.00 60.30 H new ATOM 0 HD11 ILE A 5 11.267 4.215 0.597 1.00 72.34 H new ATOM 0 HD12 ILE A 5 11.609 5.020 -0.953 1.00 72.34 H new ATOM 0 HD13 ILE A 5 10.097 4.107 -0.739 1.00 72.34 H new ATOM 62 N PRO A 6 9.189 2.976 -5.066 1.00 70.52 N ATOM 63 CA PRO A 6 8.188 3.779 -4.360 1.00 42.04 C ATOM 64 C PRO A 6 7.268 2.928 -3.491 1.00 43.02 C ATOM 65 O PRO A 6 7.240 1.702 -3.591 1.00 3.11 O ATOM 66 CB PRO A 6 7.397 4.436 -5.493 1.00 13.35 C ATOM 67 CG PRO A 6 7.566 3.519 -6.655 1.00 32.14 C ATOM 68 CD PRO A 6 8.940 2.924 -6.516 1.00 72.02 C ATOM 0 HA PRO A 6 8.647 4.491 -3.674 1.00 42.04 H new ATOM 0 HB2 PRO A 6 6.346 4.549 -5.228 1.00 13.35 H new ATOM 0 HB3 PRO A 6 7.779 5.432 -5.716 1.00 13.35 H new ATOM 0 HG2 PRO A 6 6.802 2.742 -6.653 1.00 32.14 H new ATOM 0 HG3 PRO A 6 7.468 4.060 -7.596 1.00 32.14 H new ATOM 0 HD2 PRO A 6 8.975 1.902 -6.893 1.00 72.02 H new ATOM 0 HD3 PRO A 6 9.683 3.495 -7.072 1.00 72.02 H new ATOM 73 N PRO A 7 6.494 3.592 -2.619 1.00 61.45 N ATOM 74 CA PRO A 7 5.557 2.915 -1.718 1.00 45.22 C ATOM 75 C PRO A 7 4.371 2.312 -2.461 1.00 74.01 C ATOM 76 O PRO A 7 4.209 2.520 -3.665 1.00 1.00 O ATOM 77 CB PRO A 7 5.091 4.036 -0.785 1.00 60.31 C ATOM 78 CG PRO A 7 5.272 5.286 -1.576 1.00 44.23 C ATOM 79 CD PRO A 7 6.474 5.054 -2.447 1.00 32.51 C ATOM 0 HA PRO A 7 6.023 2.076 -1.200 1.00 45.22 H new ATOM 0 HB2 PRO A 7 4.050 3.900 -0.492 1.00 60.31 H new ATOM 0 HB3 PRO A 7 5.680 4.059 0.132 1.00 60.31 H new ATOM 0 HG2 PRO A 7 4.389 5.498 -2.178 1.00 44.23 H new ATOM 0 HG3 PRO A 7 5.424 6.144 -0.921 1.00 44.23 H new ATOM 0 HD2 PRO A 7 6.383 5.570 -3.403 1.00 32.51 H new ATOM 0 HD3 PRO A 7 7.388 5.416 -1.975 1.00 32.51 H new ATOM 84 N ILE A 8 3.543 1.565 -1.738 1.00 43.31 N ATOM 85 CA ILE A 8 2.370 0.934 -2.330 1.00 11.14 C ATOM 86 C ILE A 8 1.209 0.897 -1.343 1.00 3.31 C ATOM 87 O ILE A 8 1.404 0.691 -0.144 1.00 61.13 O ATOM 88 CB ILE A 8 2.678 -0.501 -2.796 1.00 62.11 C ATOM 89 CG1 ILE A 8 3.769 -0.489 -3.868 1.00 33.11 C ATOM 90 CG2 ILE A 8 1.417 -1.170 -3.322 1.00 40.01 C ATOM 91 CD1 ILE A 8 3.345 0.188 -5.153 1.00 51.54 C ATOM 0 H ILE A 8 3.663 1.382 -0.742 1.00 43.31 H new ATOM 0 HA ILE A 8 2.090 1.536 -3.194 1.00 11.14 H new ATOM 0 HB ILE A 8 3.040 -1.074 -1.943 1.00 62.11 H new ATOM 0 HG12 ILE A 8 4.650 0.018 -3.473 1.00 33.11 H new ATOM 0 HG13 ILE A 8 4.063 -1.515 -4.087 1.00 33.11 H new ATOM 0 HG21 ILE A 8 1.651 -2.184 -3.647 1.00 40.01 H new ATOM 0 HG22 ILE A 8 0.668 -1.207 -2.531 1.00 40.01 H new ATOM 0 HG23 ILE A 8 1.027 -0.599 -4.165 1.00 40.01 H new ATOM 0 HD11 ILE A 8 4.167 0.160 -5.868 1.00 51.54 H new ATOM 0 HD12 ILE A 8 2.483 -0.332 -5.571 1.00 51.54 H new ATOM 0 HD13 ILE A 8 3.079 1.225 -4.947 1.00 51.54 H new ATOM 102 N CYS A 9 -0.002 1.097 -1.854 1.00 45.22 N ATOM 103 CA CYS A 9 -1.196 1.086 -1.018 1.00 54.41 C ATOM 104 C CYS A 9 -2.400 0.564 -1.797 1.00 72.11 C ATOM 105 O CYS A 9 -2.629 0.954 -2.943 1.00 22.41 O ATOM 106 CB CYS A 9 -1.488 2.492 -0.490 1.00 15.00 C ATOM 107 SG CYS A 9 -2.732 2.543 0.840 1.00 53.34 S ATOM 0 H CYS A 9 -0.182 1.269 -2.843 1.00 45.22 H new ATOM 0 HA CYS A 9 -1.013 0.419 -0.175 1.00 54.41 H new ATOM 0 HB2 CYS A 9 -0.560 2.930 -0.122 1.00 15.00 H new ATOM 0 HB3 CYS A 9 -1.829 3.115 -1.316 1.00 15.00 H new ATOM 111 N HIS A 10 -3.166 -0.322 -1.168 1.00 11.01 N ATOM 112 CA HIS A 10 -4.347 -0.898 -1.802 1.00 1.13 C ATOM 113 C HIS A 10 -5.622 -0.263 -1.255 1.00 53.13 C ATOM 114 O HIS A 10 -6.546 -0.959 -0.837 1.00 11.11 O ATOM 115 CB HIS A 10 -4.384 -2.411 -1.582 1.00 63.32 C ATOM 116 CG HIS A 10 -3.501 -3.174 -2.520 1.00 31.31 C ATOM 117 ND1 HIS A 10 -3.871 -3.491 -3.811 1.00 21.43 N ATOM 118 CD2 HIS A 10 -2.259 -3.684 -2.351 1.00 4.20 C ATOM 119 CE1 HIS A 10 -2.895 -4.164 -4.393 1.00 23.22 C ATOM 120 NE2 HIS A 10 -1.904 -4.294 -3.529 1.00 12.12 N ATOM 0 H HIS A 10 -2.990 -0.657 -0.221 1.00 11.01 H new ATOM 0 HA HIS A 10 -4.290 -0.694 -2.871 1.00 1.13 H new ATOM 0 HB2 HIS A 10 -4.085 -2.628 -0.557 1.00 63.32 H new ATOM 0 HB3 HIS A 10 -5.410 -2.761 -1.696 1.00 63.32 H new ATOM 0 HD2 HIS A 10 -1.658 -3.623 -1.456 1.00 4.20 H new ATOM 0 HE1 HIS A 10 -2.905 -4.544 -5.404 1.00 23.22 H new ATOM 0 HE2 HIS A 10 -1.020 -4.770 -3.708 1.00 12.12 H new HETATM 127 N DPN A 11 -5.663 1.066 -1.261 1.00 73.20 N HETATM 128 CA DPN A 11 -6.824 1.797 -0.767 1.00 60.41 C HETATM 129 C DPN A 11 -6.879 1.763 0.758 1.00 1.54 C HETATM 130 O DPN A 11 -6.101 2.439 1.432 1.00 31.42 O HETATM 131 CB DPN A 11 -6.787 3.246 -1.256 1.00 5.41 C HETATM 132 CG DPN A 11 -8.149 3.860 -1.413 1.00 2.30 C HETATM 133 CD1 DPN A 11 -8.469 5.045 -0.768 1.00 20.22 C HETATM 134 CD2 DPN A 11 -9.110 3.254 -2.205 1.00 11.22 C HETATM 135 CE1 DPN A 11 -9.721 5.613 -0.911 1.00 2.02 C HETATM 136 CE2 DPN A 11 -10.365 3.817 -2.351 1.00 72.42 C HETATM 137 CZ DPN A 11 -10.669 4.998 -1.704 1.00 60.11 C HETATM 0 HZ DPN A 11 -11.657 5.444 -1.819 1.00 60.11 H new HETATM 0 HE2 DPN A 11 -11.113 3.329 -2.976 1.00 72.42 H new HETATM 0 HE1 DPN A 11 -9.959 6.545 -0.398 1.00 2.02 H new HETATM 0 HD2 DPN A 11 -8.875 2.322 -2.719 1.00 11.22 H new HETATM 0 HD1 DPN A 11 -7.724 5.535 -0.141 1.00 20.22 H new HETATM 0 HB3 DPN A 11 -6.206 3.844 -0.553 1.00 5.41 H new HETATM 0 HB2 DPN A 11 -6.267 3.285 -2.213 1.00 5.41 H new HETATM 0 HA DPN A 11 -7.720 1.313 -1.156 1.00 60.41 H new ATOM 147 N ARG A 12 -7.802 0.973 1.295 1.00 14.15 N ATOM 148 CA ARG A 12 -7.960 0.852 2.738 1.00 23.45 C ATOM 149 C ARG A 12 -7.827 -0.603 3.179 1.00 23.14 C ATOM 150 O ARG A 12 -8.664 -1.115 3.921 1.00 34.15 O ATOM 151 CB ARG A 12 -9.318 1.405 3.174 1.00 61.30 C ATOM 152 CG ARG A 12 -9.597 2.807 2.658 1.00 42.43 C ATOM 153 CD ARG A 12 -10.766 3.447 3.390 1.00 44.52 C ATOM 154 NE ARG A 12 -11.299 4.600 2.668 1.00 73.22 N ATOM 155 CZ ARG A 12 -12.012 4.502 1.551 1.00 24.33 C ATOM 156 NH1 ARG A 12 -12.462 5.595 0.952 1.00 44.35 N ATOM 157 NH2 ARG A 12 -12.275 3.310 1.031 1.00 3.41 N ATOM 0 H ARG A 12 -8.453 0.406 0.751 1.00 14.15 H new ATOM 0 HA ARG A 12 -7.170 1.433 3.214 1.00 23.45 H new ATOM 0 HB2 ARG A 12 -10.103 0.735 2.824 1.00 61.30 H new ATOM 0 HB3 ARG A 12 -9.366 1.411 4.263 1.00 61.30 H new ATOM 0 HG2 ARG A 12 -8.707 3.425 2.780 1.00 42.43 H new ATOM 0 HG3 ARG A 12 -9.813 2.767 1.590 1.00 42.43 H new ATOM 0 HD2 ARG A 12 -11.556 2.708 3.527 1.00 44.52 H new ATOM 0 HD3 ARG A 12 -10.445 3.759 4.384 1.00 44.52 H new ATOM 0 HE ARG A 12 -11.114 5.531 3.042 1.00 73.22 H new ATOM 0 HH11 ARG A 12 -12.261 6.513 1.348 1.00 44.35 H new ATOM 0 HH12 ARG A 12 -13.009 5.518 0.095 1.00 44.35 H new ATOM 0 HH21 ARG A 12 -11.930 2.466 1.489 1.00 3.41 H new ATOM 0 HH22 ARG A 12 -12.823 3.237 0.173 1.00 3.41 H new ATOM 168 N TRP A 13 -6.768 -1.261 2.718 1.00 34.05 N ATOM 169 CA TRP A 13 -6.527 -2.657 3.064 1.00 1.22 C ATOM 170 C TRP A 13 -5.088 -2.862 3.526 1.00 54.12 C ATOM 171 O TRP A 13 -4.828 -3.045 4.715 1.00 73.12 O ATOM 172 CB TRP A 13 -6.825 -3.561 1.866 1.00 41.41 C ATOM 173 CG TRP A 13 -8.249 -4.024 1.813 1.00 34.12 C ATOM 174 CD1 TRP A 13 -8.750 -5.196 2.309 1.00 53.24 C ATOM 175 CD2 TRP A 13 -9.356 -3.328 1.230 1.00 20.30 C ATOM 176 NE1 TRP A 13 -10.100 -5.268 2.069 1.00 35.21 N ATOM 177 CE2 TRP A 13 -10.498 -4.136 1.408 1.00 43.10 C ATOM 178 CE3 TRP A 13 -9.496 -2.101 0.577 1.00 62.44 C ATOM 179 CZ2 TRP A 13 -11.758 -3.753 0.955 1.00 62.50 C ATOM 180 CZ3 TRP A 13 -10.746 -1.723 0.127 1.00 11.34 C ATOM 181 CH2 TRP A 13 -11.865 -2.547 0.319 1.00 24.15 C ATOM 0 H TRP A 13 -6.064 -0.850 2.105 1.00 34.05 H new ATOM 0 HA TRP A 13 -7.194 -2.922 3.884 1.00 1.22 H new ATOM 0 HB2 TRP A 13 -6.590 -3.024 0.947 1.00 41.41 H new ATOM 0 HB3 TRP A 13 -6.169 -4.430 1.903 1.00 41.41 H new ATOM 0 HD1 TRP A 13 -8.169 -5.953 2.815 1.00 53.24 H new ATOM 0 HE1 TRP A 13 -10.709 -6.040 2.339 1.00 35.21 H new ATOM 0 HE3 TRP A 13 -8.641 -1.459 0.427 1.00 62.44 H new ATOM 0 HZ2 TRP A 13 -12.621 -4.386 1.101 1.00 62.50 H new ATOM 0 HZ3 TRP A 13 -10.864 -0.777 -0.381 1.00 11.34 H new ATOM 0 HH2 TRP A 13 -12.830 -2.223 -0.042 1.00 24.15 H new ATOM 191 N ARG A 14 -4.158 -2.831 2.577 1.00 42.05 N ATOM 192 CA ARG A 14 -2.745 -3.013 2.887 1.00 34.51 C ATOM 193 C ARG A 14 -1.891 -1.973 2.168 1.00 72.12 C ATOM 194 O ARG A 14 -2.133 -1.654 1.004 1.00 55.03 O ATOM 195 CB ARG A 14 -2.292 -4.420 2.492 1.00 13.34 C ATOM 196 CG ARG A 14 -2.133 -4.612 0.993 1.00 73.25 C ATOM 197 CD ARG A 14 -1.706 -6.030 0.654 1.00 22.22 C ATOM 198 NE ARG A 14 -0.600 -6.485 1.492 1.00 50.12 N ATOM 199 CZ ARG A 14 -0.240 -7.758 1.609 1.00 75.13 C ATOM 200 NH1 ARG A 14 0.778 -8.093 2.391 1.00 54.34 N ATOM 201 NH2 ARG A 14 -0.895 -8.699 0.944 1.00 15.33 N ATOM 0 H ARG A 14 -4.357 -2.682 1.588 1.00 42.05 H new ATOM 0 HA ARG A 14 -2.616 -2.884 3.962 1.00 34.51 H new ATOM 0 HB2 ARG A 14 -1.342 -4.637 2.980 1.00 13.34 H new ATOM 0 HB3 ARG A 14 -3.015 -5.144 2.867 1.00 13.34 H new ATOM 0 HG2 ARG A 14 -3.076 -4.386 0.494 1.00 73.25 H new ATOM 0 HG3 ARG A 14 -1.394 -3.908 0.612 1.00 73.25 H new ATOM 0 HD2 ARG A 14 -2.554 -6.703 0.777 1.00 22.22 H new ATOM 0 HD3 ARG A 14 -1.410 -6.078 -0.394 1.00 22.22 H new ATOM 0 HE ARG A 14 -0.074 -5.786 2.017 1.00 50.12 H new ATOM 0 HH11 ARG A 14 1.286 -7.372 2.904 1.00 54.34 H new ATOM 0 HH12 ARG A 14 1.053 -9.071 2.479 1.00 54.34 H new ATOM 0 HH21 ARG A 14 -1.678 -8.446 0.341 1.00 15.33 H new ATOM 0 HH22 ARG A 14 -0.616 -9.676 1.036 1.00 15.33 H new TER 212 ARG A 14