USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 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= -0.699 USER MOD Set 1.2: A 4 SER OG : rot 99:sc= -1.2 USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.990 -1.127 2.890 1.00 1.40 N ATOM 2 CA CYS A 1 -0.063 -0.045 2.577 1.00 50.22 C ATOM 3 C CYS A 1 1.345 -0.381 3.056 1.00 62.32 C ATOM 4 O CYS A 1 1.565 -0.646 4.239 1.00 43.35 O ATOM 5 CB CYS A 1 -0.535 1.260 3.219 1.00 25.25 C ATOM 6 SG CYS A 1 0.043 2.762 2.364 1.00 30.42 S ATOM 0 H3 CYS A 1 -1.942 -0.876 2.555 1.00 1.40 H new ATOM 0 HA CYS A 1 -0.039 0.079 1.494 1.00 50.22 H new ATOM 0 HB2 CYS A 1 -1.625 1.266 3.245 1.00 25.25 H new ATOM 0 HB3 CYS A 1 -0.191 1.289 4.253 1.00 25.25 H new ATOM 10 N THR A 2 2.299 -0.371 2.129 1.00 54.55 N ATOM 11 CA THR A 2 3.686 -0.673 2.455 1.00 74.24 C ATOM 12 C THR A 2 4.584 0.535 2.220 1.00 42.44 C ATOM 13 O THR A 2 4.203 1.477 1.525 1.00 44.15 O ATOM 14 CB THR A 2 4.213 -1.858 1.622 1.00 14.12 C ATOM 15 OG1 THR A 2 4.412 -1.452 0.264 1.00 32.44 O ATOM 16 CG2 THR A 2 3.240 -3.027 1.671 1.00 34.41 C ATOM 0 H THR A 2 2.135 -0.157 1.145 1.00 54.55 H new ATOM 0 HA THR A 2 3.710 -0.939 3.512 1.00 74.24 H new ATOM 0 HB THR A 2 5.164 -2.179 2.047 1.00 14.12 H new ATOM 0 HG1 THR A 2 4.748 -2.210 -0.258 1.00 32.44 H new ATOM 0 HG21 THR A 2 3.632 -3.852 1.076 1.00 34.41 H new ATOM 0 HG22 THR A 2 3.114 -3.352 2.704 1.00 34.41 H new ATOM 0 HG23 THR A 2 2.276 -2.715 1.268 1.00 34.41 H new ATOM 24 N ALA A 3 5.777 0.503 2.804 1.00 21.10 N ATOM 25 CA ALA A 3 6.729 1.597 2.657 1.00 73.40 C ATOM 26 C ALA A 3 7.839 1.230 1.676 1.00 30.15 C ATOM 27 O ALA A 3 9.022 1.399 1.971 1.00 42.44 O ATOM 28 CB ALA A 3 7.320 1.969 4.009 1.00 61.15 C ATOM 0 H ALA A 3 6.107 -0.269 3.383 1.00 21.10 H new ATOM 0 HA ALA A 3 6.195 2.459 2.257 1.00 73.40 H new ATOM 0 HB1 ALA A 3 8.029 2.787 3.883 1.00 61.15 H new ATOM 0 HB2 ALA A 3 6.521 2.281 4.682 1.00 61.15 H new ATOM 0 HB3 ALA A 3 7.834 1.105 4.432 1.00 61.15 H new ATOM 34 N SER A 4 7.448 0.725 0.510 1.00 72.42 N ATOM 35 CA SER A 4 8.410 0.330 -0.511 1.00 74.43 C ATOM 36 C SER A 4 8.984 1.552 -1.221 1.00 33.21 C ATOM 37 O SER A 4 8.685 2.691 -0.856 1.00 62.42 O ATOM 38 CB SER A 4 7.749 -0.602 -1.531 1.00 43.25 C ATOM 39 OG SER A 4 6.418 -0.198 -1.802 1.00 41.03 O ATOM 0 H SER A 4 6.472 0.580 0.250 1.00 72.42 H new ATOM 0 HA SER A 4 9.226 -0.199 -0.019 1.00 74.43 H new ATOM 0 HB2 SER A 4 8.327 -0.604 -2.455 1.00 43.25 H new ATOM 0 HB3 SER A 4 7.752 -1.624 -1.151 1.00 43.25 H new ATOM 0 HG SER A 4 6.397 0.322 -2.632 1.00 41.03 H new ATOM 44 N ILE A 5 9.809 1.308 -2.232 1.00 73.14 N ATOM 45 CA ILE A 5 10.424 2.390 -2.993 1.00 30.45 C ATOM 46 C ILE A 5 10.358 2.114 -4.492 1.00 21.42 C ATOM 47 O ILE A 5 11.206 1.424 -5.058 1.00 71.14 O ATOM 48 CB ILE A 5 11.895 2.599 -2.585 1.00 21.33 C ATOM 49 CG1 ILE A 5 12.583 3.561 -3.554 1.00 44.31 C ATOM 50 CG2 ILE A 5 12.627 1.266 -2.544 1.00 44.53 C ATOM 51 CD1 ILE A 5 13.831 4.201 -2.986 1.00 44.01 C ATOM 0 H ILE A 5 10.068 0.372 -2.544 1.00 73.14 H new ATOM 0 HA ILE A 5 9.860 3.295 -2.767 1.00 30.45 H new ATOM 0 HB ILE A 5 11.922 3.037 -1.587 1.00 21.33 H new ATOM 0 HG12 ILE A 5 12.843 3.022 -4.465 1.00 44.31 H new ATOM 0 HG13 ILE A 5 11.879 4.344 -3.837 1.00 44.31 H new ATOM 0 HG21 ILE A 5 13.665 1.430 -2.254 1.00 44.53 H new ATOM 0 HG22 ILE A 5 12.147 0.609 -1.818 1.00 44.53 H new ATOM 0 HG23 ILE A 5 12.594 0.802 -3.530 1.00 44.53 H new ATOM 0 HD11 ILE A 5 14.266 4.871 -3.728 1.00 44.01 H new ATOM 0 HD12 ILE A 5 13.574 4.768 -2.091 1.00 44.01 H new ATOM 0 HD13 ILE A 5 14.553 3.426 -2.729 1.00 44.01 H new ATOM 62 N PRO A 6 9.329 2.668 -5.151 1.00 24.30 N ATOM 63 CA PRO A 6 8.314 3.491 -4.486 1.00 22.51 C ATOM 64 C PRO A 6 7.414 2.671 -3.568 1.00 23.13 C ATOM 65 O PRO A 6 7.410 1.441 -3.599 1.00 75.20 O ATOM 66 CB PRO A 6 7.507 4.068 -5.651 1.00 64.40 C ATOM 67 CG PRO A 6 7.691 3.091 -6.760 1.00 3.23 C ATOM 68 CD PRO A 6 9.077 2.531 -6.594 1.00 61.12 C ATOM 0 HA PRO A 6 8.761 4.249 -3.843 1.00 22.51 H new ATOM 0 HB2 PRO A 6 6.455 4.175 -5.389 1.00 64.40 H new ATOM 0 HB3 PRO A 6 7.868 5.057 -5.931 1.00 64.40 H new ATOM 0 HG2 PRO A 6 6.942 2.300 -6.711 1.00 3.23 H new ATOM 0 HG3 PRO A 6 7.580 3.576 -7.730 1.00 3.23 H new ATOM 0 HD2 PRO A 6 9.131 1.491 -6.914 1.00 61.12 H new ATOM 0 HD3 PRO A 6 9.807 3.085 -7.184 1.00 61.12 H new ATOM 73 N PRO A 7 6.632 3.367 -2.729 1.00 23.31 N ATOM 74 CA PRO A 7 5.711 2.723 -1.787 1.00 62.42 C ATOM 75 C PRO A 7 4.533 2.058 -2.490 1.00 42.42 C ATOM 76 O PRO A 7 4.456 2.053 -3.720 1.00 14.50 O ATOM 77 CB PRO A 7 5.228 3.885 -0.914 1.00 0.00 C ATOM 78 CG PRO A 7 5.383 5.092 -1.772 1.00 54.43 C ATOM 79 CD PRO A 7 6.586 4.836 -2.636 1.00 40.13 C ATOM 0 HA PRO A 7 6.194 1.923 -1.226 1.00 62.42 H new ATOM 0 HB2 PRO A 7 4.191 3.747 -0.609 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.820 3.968 -0.003 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.493 5.255 -2.380 1.00 54.43 H new ATOM 0 HG3 PRO A 7 5.522 5.987 -1.165 1.00 54.43 H new ATOM 0 HD2 PRO A 7 6.481 5.298 -3.618 1.00 40.13 H new ATOM 0 HD3 PRO A 7 7.495 5.239 -2.189 1.00 40.13 H new ATOM 84 N ILE A 8 3.619 1.500 -1.704 1.00 22.41 N ATOM 85 CA ILE A 8 2.444 0.834 -2.253 1.00 33.32 C ATOM 86 C ILE A 8 1.241 0.994 -1.331 1.00 60.24 C ATOM 87 O ILE A 8 1.369 0.932 -0.107 1.00 40.12 O ATOM 88 CB ILE A 8 2.704 -0.667 -2.484 1.00 33.34 C ATOM 89 CG1 ILE A 8 3.781 -0.863 -3.553 1.00 23.23 C ATOM 90 CG2 ILE A 8 1.418 -1.372 -2.885 1.00 54.33 C ATOM 91 CD1 ILE A 8 3.356 -0.402 -4.930 1.00 1.13 C ATOM 0 H ILE A 8 3.669 1.496 -0.685 1.00 22.41 H new ATOM 0 HA ILE A 8 2.231 1.309 -3.211 1.00 33.32 H new ATOM 0 HB ILE A 8 3.060 -1.106 -1.552 1.00 33.34 H new ATOM 0 HG12 ILE A 8 4.678 -0.319 -3.257 1.00 23.23 H new ATOM 0 HG13 ILE A 8 4.049 -1.919 -3.599 1.00 23.23 H new ATOM 0 HG21 ILE A 8 1.618 -2.431 -3.045 1.00 54.33 H new ATOM 0 HG22 ILE A 8 0.678 -1.258 -2.093 1.00 54.33 H new ATOM 0 HG23 ILE A 8 1.034 -0.933 -3.806 1.00 54.33 H new ATOM 0 HD11 ILE A 8 4.168 -0.571 -5.637 1.00 1.13 H new ATOM 0 HD12 ILE A 8 2.477 -0.963 -5.246 1.00 1.13 H new ATOM 0 HD13 ILE A 8 3.116 0.661 -4.900 1.00 1.13 H new ATOM 102 N CYS A 9 0.071 1.200 -1.925 1.00 13.51 N ATOM 103 CA CYS A 9 -1.159 1.369 -1.158 1.00 21.31 C ATOM 104 C CYS A 9 -2.360 0.834 -1.933 1.00 64.20 C ATOM 105 O CYS A 9 -2.494 1.070 -3.134 1.00 24.41 O ATOM 106 CB CYS A 9 -1.373 2.845 -0.819 1.00 24.25 C ATOM 107 SG CYS A 9 -0.309 3.461 0.526 1.00 33.54 S ATOM 0 H CYS A 9 -0.052 1.254 -2.936 1.00 13.51 H new ATOM 0 HA CYS A 9 -1.063 0.801 -0.233 1.00 21.31 H new ATOM 0 HB2 CYS A 9 -1.193 3.442 -1.713 1.00 24.25 H new ATOM 0 HB3 CYS A 9 -2.416 2.995 -0.541 1.00 24.25 H new ATOM 111 N HIS A 10 -3.232 0.112 -1.235 1.00 55.13 N ATOM 112 CA HIS A 10 -4.423 -0.457 -1.856 1.00 51.24 C ATOM 113 C HIS A 10 -5.676 -0.089 -1.065 1.00 41.01 C ATOM 114 O HIS A 10 -6.394 -0.963 -0.579 1.00 64.34 O ATOM 115 CB HIS A 10 -4.296 -1.977 -1.954 1.00 61.04 C ATOM 116 CG HIS A 10 -3.128 -2.429 -2.775 1.00 72.33 C ATOM 117 ND1 HIS A 10 -2.884 -1.972 -4.053 1.00 52.21 N ATOM 118 CD2 HIS A 10 -2.131 -3.300 -2.492 1.00 15.03 C ATOM 119 CE1 HIS A 10 -1.790 -2.544 -4.521 1.00 54.35 C ATOM 120 NE2 HIS A 10 -1.314 -3.354 -3.595 1.00 61.31 N ATOM 0 H HIS A 10 -3.136 -0.092 -0.240 1.00 55.13 H new ATOM 0 HA HIS A 10 -4.513 -0.042 -2.860 1.00 51.24 H new ATOM 0 HB2 HIS A 10 -4.206 -2.391 -0.950 1.00 61.04 H new ATOM 0 HB3 HIS A 10 -5.211 -2.383 -2.385 1.00 61.04 H new ATOM 0 HD2 HIS A 10 -2.002 -3.850 -1.571 1.00 15.03 H new ATOM 0 HE1 HIS A 10 -1.358 -2.377 -5.497 1.00 54.35 H new ATOM 0 HE2 HIS A 10 -0.475 -3.928 -3.684 1.00 61.31 H new HETATM 127 N DPN A 11 -5.930 1.210 -0.940 1.00 71.01 N HETATM 128 CA DPN A 11 -7.096 1.693 -0.209 1.00 61.13 C HETATM 129 C DPN A 11 -7.056 1.229 1.244 1.00 51.30 C HETATM 130 O DPN A 11 -6.020 1.308 1.904 1.00 45.44 O HETATM 131 CB DPN A 11 -7.164 3.220 -0.268 1.00 22.52 C HETATM 132 CG DPN A 11 -8.532 3.770 0.014 1.00 12.12 C HETATM 133 CD1 DPN A 11 -8.734 4.663 1.054 1.00 74.13 C HETATM 134 CD2 DPN A 11 -9.617 3.395 -0.762 1.00 1.31 C HETATM 135 CE1 DPN A 11 -9.993 5.172 1.314 1.00 54.02 C HETATM 136 CE2 DPN A 11 -10.879 3.900 -0.506 1.00 61.23 C HETATM 137 CZ DPN A 11 -11.067 4.788 0.534 1.00 4.12 C HETATM 0 HZ DPN A 11 -12.061 5.186 0.740 1.00 4.12 H new HETATM 0 HE2 DPN A 11 -11.724 3.597 -1.125 1.00 61.23 H new HETATM 0 HE1 DPN A 11 -10.138 5.876 2.134 1.00 54.02 H new HETATM 0 HD2 DPN A 11 -9.474 2.694 -1.584 1.00 1.31 H new HETATM 0 HD1 DPN A 11 -7.891 4.968 1.674 1.00 74.13 H new HETATM 0 HB3 DPN A 11 -6.459 3.635 0.452 1.00 22.52 H new HETATM 0 HB2 DPN A 11 -6.844 3.552 -1.256 1.00 22.52 H new HETATM 0 HA DPN A 11 -7.988 1.279 -0.680 1.00 61.13 H new ATOM 147 N ARG A 12 -8.192 0.744 1.735 1.00 12.12 N ATOM 148 CA ARG A 12 -8.289 0.268 3.109 1.00 22.12 C ATOM 149 C ARG A 12 -8.001 -1.228 3.189 1.00 33.31 C ATOM 150 O ARG A 12 -8.717 -1.974 3.858 1.00 64.34 O ATOM 151 CB ARG A 12 -9.679 0.561 3.677 1.00 72.41 C ATOM 152 CG ARG A 12 -9.688 0.797 5.178 1.00 20.33 C ATOM 153 CD ARG A 12 -11.105 0.832 5.729 1.00 23.13 C ATOM 154 NE ARG A 12 -11.827 2.027 5.301 1.00 4.43 N ATOM 155 CZ ARG A 12 -11.648 3.227 5.843 1.00 14.51 C ATOM 156 NH1 ARG A 12 -12.344 4.266 5.399 1.00 40.33 N ATOM 157 NH2 ARG A 12 -10.775 3.391 6.827 1.00 12.21 N ATOM 0 H ARG A 12 -9.058 0.671 1.201 1.00 12.12 H new ATOM 0 HA ARG A 12 -7.543 0.796 3.702 1.00 22.12 H new ATOM 0 HB2 ARG A 12 -10.088 1.439 3.178 1.00 72.41 H new ATOM 0 HB3 ARG A 12 -10.340 -0.274 3.445 1.00 72.41 H new ATOM 0 HG2 ARG A 12 -9.123 0.008 5.675 1.00 20.33 H new ATOM 0 HG3 ARG A 12 -9.186 1.738 5.402 1.00 20.33 H new ATOM 0 HD2 ARG A 12 -11.645 -0.056 5.399 1.00 23.13 H new ATOM 0 HD3 ARG A 12 -11.072 0.799 6.818 1.00 23.13 H new ATOM 0 HE ARG A 12 -12.506 1.936 4.545 1.00 4.43 H new ATOM 0 HH11 ARG A 12 -13.016 4.143 4.642 1.00 40.33 H new ATOM 0 HH12 ARG A 12 -12.207 5.187 5.815 1.00 40.33 H new ATOM 0 HH21 ARG A 12 -10.238 2.595 7.170 1.00 12.21 H new ATOM 0 HH22 ARG A 12 -10.640 4.314 7.241 1.00 12.21 H new ATOM 168 N TRP A 13 -6.949 -1.660 2.501 1.00 1.11 N ATOM 169 CA TRP A 13 -6.567 -3.067 2.493 1.00 73.40 C ATOM 170 C TRP A 13 -5.117 -3.240 2.932 1.00 53.32 C ATOM 171 O TRP A 13 -4.838 -3.887 3.941 1.00 71.34 O ATOM 172 CB TRP A 13 -6.765 -3.662 1.097 1.00 23.31 C ATOM 173 CG TRP A 13 -7.155 -5.109 1.119 1.00 22.23 C ATOM 174 CD1 TRP A 13 -8.415 -5.617 1.264 1.00 41.25 C ATOM 175 CD2 TRP A 13 -6.279 -6.235 0.994 1.00 40.31 C ATOM 176 NE1 TRP A 13 -8.375 -6.989 1.235 1.00 63.40 N ATOM 177 CE2 TRP A 13 -7.076 -7.394 1.070 1.00 5.21 C ATOM 178 CE3 TRP A 13 -4.899 -6.377 0.824 1.00 30.22 C ATOM 179 CZ2 TRP A 13 -6.537 -8.674 0.983 1.00 20.41 C ATOM 180 CZ3 TRP A 13 -4.366 -7.649 0.736 1.00 4.33 C ATOM 181 CH2 TRP A 13 -5.184 -8.784 0.817 1.00 71.13 C ATOM 0 H TRP A 13 -6.346 -1.056 1.942 1.00 1.11 H new ATOM 0 HA TRP A 13 -7.206 -3.596 3.200 1.00 73.40 H new ATOM 0 HB2 TRP A 13 -7.534 -3.094 0.573 1.00 23.31 H new ATOM 0 HB3 TRP A 13 -5.842 -3.550 0.528 1.00 23.31 H new ATOM 0 HD1 TRP A 13 -9.311 -5.026 1.384 1.00 41.25 H new ATOM 0 HE1 TRP A 13 -9.182 -7.607 1.322 1.00 63.40 H new ATOM 0 HE3 TRP A 13 -4.261 -5.508 0.763 1.00 30.22 H new ATOM 0 HZ2 TRP A 13 -7.165 -9.550 1.044 1.00 20.41 H new ATOM 0 HZ3 TRP A 13 -3.301 -7.770 0.603 1.00 4.33 H new ATOM 0 HH2 TRP A 13 -4.737 -9.765 0.747 1.00 71.13 H new ATOM 191 N ARG A 14 -4.198 -2.658 2.169 1.00 55.32 N ATOM 192 CA ARG A 14 -2.778 -2.749 2.480 1.00 71.23 C ATOM 193 C ARG A 14 -2.067 -1.434 2.167 1.00 32.53 C ATOM 194 O ARG A 14 -2.518 -0.659 1.323 1.00 33.31 O ATOM 195 CB ARG A 14 -2.133 -3.890 1.690 1.00 12.30 C ATOM 196 CG ARG A 14 -2.211 -5.235 2.390 1.00 32.05 C ATOM 197 CD ARG A 14 -1.022 -5.455 3.312 1.00 1.44 C ATOM 198 NE ARG A 14 -1.257 -6.539 4.262 1.00 63.23 N ATOM 199 CZ ARG A 14 -1.145 -7.825 3.949 1.00 5.23 C ATOM 200 NH1 ARG A 14 -1.375 -8.754 4.870 1.00 10.32 N ATOM 201 NH2 ARG A 14 -0.803 -8.186 2.721 1.00 63.21 N ATOM 0 H ARG A 14 -4.412 -2.118 1.331 1.00 55.32 H new ATOM 0 HA ARG A 14 -2.678 -2.952 3.546 1.00 71.23 H new ATOM 0 HB2 ARG A 14 -2.619 -3.967 0.717 1.00 12.30 H new ATOM 0 HB3 ARG A 14 -1.087 -3.646 1.505 1.00 12.30 H new ATOM 0 HG2 ARG A 14 -3.135 -5.293 2.966 1.00 32.05 H new ATOM 0 HG3 ARG A 14 -2.248 -6.031 1.647 1.00 32.05 H new ATOM 0 HD2 ARG A 14 -0.138 -5.681 2.716 1.00 1.44 H new ATOM 0 HD3 ARG A 14 -0.811 -4.535 3.857 1.00 1.44 H new ATOM 0 HE ARG A 14 -1.521 -6.296 5.217 1.00 63.23 H new ATOM 0 HH11 ARG A 14 -1.637 -8.480 5.817 1.00 10.32 H new ATOM 0 HH12 ARG A 14 -1.289 -9.742 4.631 1.00 10.32 H new ATOM 0 HH21 ARG A 14 -0.625 -7.475 2.012 1.00 63.21 H new ATOM 0 HH22 ARG A 14 -0.718 -9.175 2.485 1.00 63.21 H new TER 212 ARG A 14