USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 hydrogens (24 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 4 DPN H2 : A 4 DPN N : A 3 HIS C :(H bumps) USER MOD NoAdj-H: A 4 DPN H : A 4 DPN N : A 3 HIS C :(H bumps) USER MOD NoAdj-H: A 5 MMO H2 : A 5 MMO N : A 4 DPN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 170:sc= -0.08 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.301 4.522 -1.615 1.00 11.11 N ATOM 2 CA CYS A 1 1.283 3.821 -0.842 1.00 43.45 C ATOM 3 C CYS A 1 0.177 3.292 -1.751 1.00 42.30 C ATOM 4 O CYS A 1 -0.189 3.930 -2.740 1.00 72.10 O ATOM 5 CB CYS A 1 0.683 4.752 0.215 1.00 13.44 C ATOM 6 SG CYS A 1 0.901 4.170 1.928 1.00 60.22 S ATOM 0 H3 CYS A 1 3.042 4.873 -0.975 1.00 11.11 H new ATOM 0 HA CYS A 1 1.759 2.975 -0.346 1.00 43.45 H new ATOM 0 HB2 CYS A 1 1.138 5.737 0.117 1.00 13.44 H new ATOM 0 HB3 CYS A 1 -0.382 4.872 0.016 1.00 13.44 H new ATOM 10 N THR A 2 -0.349 2.119 -1.412 1.00 64.25 N ATOM 11 CA THR A 2 -1.412 1.503 -2.198 1.00 30.52 C ATOM 12 C THR A 2 -2.786 1.942 -1.707 1.00 75.12 C ATOM 13 O THR A 2 -2.897 2.731 -0.768 1.00 60.35 O ATOM 14 CB THR A 2 -1.328 -0.035 -2.145 1.00 23.22 C ATOM 15 OG1 THR A 2 -0.795 -0.455 -0.885 1.00 31.22 O ATOM 16 CG2 THR A 2 -0.457 -0.568 -3.274 1.00 73.23 C ATOM 0 H THR A 2 -0.057 1.577 -0.599 1.00 64.25 H new ATOM 0 HA THR A 2 -1.276 1.834 -3.228 1.00 30.52 H new ATOM 0 HB THR A 2 -2.335 -0.436 -2.263 1.00 23.22 H new ATOM 0 HG1 THR A 2 -0.894 -1.426 -0.795 1.00 31.22 H new ATOM 0 HG21 THR A 2 -0.412 -1.656 -3.217 1.00 73.23 H new ATOM 0 HG22 THR A 2 -0.883 -0.272 -4.233 1.00 73.23 H new ATOM 0 HG23 THR A 2 0.549 -0.158 -3.182 1.00 73.23 H new ATOM 24 N HIS A 3 -3.832 1.426 -2.346 1.00 50.33 N ATOM 25 CA HIS A 3 -5.200 1.765 -1.970 1.00 24.33 C ATOM 26 C HIS A 3 -5.864 0.604 -1.235 1.00 25.42 C ATOM 27 O HIS A 3 -5.210 -0.377 -0.884 1.00 5.12 O ATOM 28 CB HIS A 3 -6.013 2.132 -3.212 1.00 25.31 C ATOM 29 CG HIS A 3 -5.382 3.203 -4.047 1.00 2.11 C ATOM 30 ND1 HIS A 3 -4.644 4.239 -3.513 1.00 63.30 N ATOM 31 CD2 HIS A 3 -5.381 3.395 -5.387 1.00 73.21 C ATOM 32 CE1 HIS A 3 -4.219 5.021 -4.487 1.00 72.20 C ATOM 33 NE2 HIS A 3 -4.650 4.532 -5.634 1.00 1.11 N ATOM 0 H HIS A 3 -3.758 0.772 -3.126 1.00 50.33 H new ATOM 0 HA HIS A 3 -5.167 2.624 -1.299 1.00 24.33 H new ATOM 0 HB2 HIS A 3 -6.150 1.240 -3.823 1.00 25.31 H new ATOM 0 HB3 HIS A 3 -7.005 2.461 -2.902 1.00 25.31 H new ATOM 0 HD2 HIS A 3 -5.864 2.771 -6.124 1.00 73.21 H new ATOM 0 HE1 HIS A 3 -3.620 5.911 -4.366 1.00 72.20 H new ATOM 0 HE2 HIS A 3 -4.470 4.933 -6.555 1.00 1.11 H new HETATM 40 N DPN A 4 -7.169 0.726 -1.008 1.00 12.13 N HETATM 41 CA DPN A 4 -7.924 -0.313 -0.315 1.00 20.21 C HETATM 42 C DPN A 4 -8.268 0.122 1.107 1.00 2.21 C HETATM 43 O DPN A 4 -8.326 1.316 1.405 1.00 20.24 O HETATM 44 CB DPN A 4 -9.203 -0.643 -1.086 1.00 61.14 C HETATM 45 CG DPN A 4 -9.023 -1.727 -2.110 1.00 44.50 C HETATM 46 CD1 DPN A 4 -9.894 -2.802 -2.160 1.00 21.34 C HETATM 47 CD2 DPN A 4 -7.984 -1.667 -3.025 1.00 24.20 C HETATM 48 CE1 DPN A 4 -9.732 -3.801 -3.102 1.00 4.10 C HETATM 49 CE2 DPN A 4 -7.817 -2.663 -3.968 1.00 1.34 C HETATM 50 CZ DPN A 4 -8.691 -3.730 -4.007 1.00 50.30 C HETATM 0 HZ DPN A 4 -8.560 -4.516 -4.751 1.00 50.30 H new HETATM 0 HE2 DPN A 4 -6.995 -2.606 -4.681 1.00 1.34 H new HETATM 0 HE1 DPN A 4 -10.424 -4.643 -3.130 1.00 4.10 H new HETATM 0 HD2 DPN A 4 -7.292 -0.826 -3.001 1.00 24.20 H new HETATM 0 HD1 DPN A 4 -10.717 -2.861 -1.448 1.00 21.34 H new HETATM 0 HB3 DPN A 4 -9.976 -0.946 -0.379 1.00 61.14 H new HETATM 0 HB2 DPN A 4 -9.561 0.259 -1.582 1.00 61.14 H new HETATM 0 HA DPN A 4 -7.302 -1.206 -0.261 1.00 20.21 H new HETATM 60 N MMO A 5 -8.497 -0.854 1.979 1.00 22.51 N HETATM 61 CA MMO A 5 -8.835 -0.571 3.369 1.00 62.40 C HETATM 62 C MMO A 5 -7.667 -0.906 4.291 1.00 23.22 C HETATM 63 O MMO A 5 -7.816 -0.928 5.513 1.00 52.43 O HETATM 64 CB MMO A 5 -10.073 -1.369 3.785 1.00 31.13 C HETATM 65 CG MMO A 5 -11.226 -1.261 2.800 1.00 75.13 C HETATM 66 CD MMO A 5 -11.845 0.128 2.816 1.00 72.23 C HETATM 67 NE MMO A 5 -11.320 0.973 1.748 1.00 31.24 N HETATM 68 CZ MMO A 5 -11.628 2.257 1.607 1.00 23.21 C HETATM 69 NH2 MMO A 5 -12.454 2.842 2.464 1.00 4.12 N HETATM 70 NH1 MMO A 5 -11.111 2.960 0.609 1.00 21.51 N HETATM 71 CN MMO A 5 -8.403 -2.250 1.532 1.00 61.45 C HETATM 0 HH22 MMO A 5 -12.689 3.828 2.353 1.00 4.12 H new HETATM 0 HH21 MMO A 5 -12.854 2.306 3.234 1.00 4.12 H new HETATM 0 HH11 MMO A 5 -11.454 3.920 0.655 1.00 21.51 H new HETATM 0 HCG2 MMO A 5 -10.870 -1.490 1.796 1.00 75.13 H new HETATM 0 HCG1 MMO A 5 -11.986 -2.002 3.046 1.00 75.13 H new HETATM 0 HCD2 MMO A 5 -12.927 0.044 2.713 1.00 72.23 H new HETATM 0 HCD1 MMO A 5 -11.652 0.600 3.780 1.00 72.23 H new HETATM 0 HCB2 MMO A 5 -9.798 -2.418 3.896 1.00 31.13 H new HETATM 0 HCB1 MMO A 5 -10.407 -1.022 4.763 1.00 31.13 H new HETATM 0 HE MMO A 5 -10.681 0.554 1.072 1.00 31.24 H new HETATM 0 HC3 MMO A 5 -7.634 -2.765 2.107 1.00 61.45 H new HETATM 0 HC2 MMO A 5 -9.362 -2.746 1.683 1.00 61.45 H new HETATM 0 HC1 MMO A 5 -8.144 -2.276 0.474 1.00 61.45 H new HETATM 0 HA MMO A 5 -9.050 0.494 3.457 1.00 62.40 H new ATOM 87 N TRP A 6 -6.510 -1.167 3.699 1.00 35.44 N ATOM 88 CA TRP A 6 -5.314 -1.502 4.469 1.00 2.42 C ATOM 89 C TRP A 6 -4.125 -1.746 3.548 1.00 31.25 C ATOM 90 O TRP A 6 -3.546 -2.833 3.518 1.00 34.42 O ATOM 91 CB TRP A 6 -5.571 -2.736 5.333 1.00 71.24 C ATOM 92 CG TRP A 6 -6.383 -3.788 4.642 1.00 31.20 C ATOM 93 CD1 TRP A 6 -5.979 -4.596 3.617 1.00 43.14 C ATOM 94 CD2 TRP A 6 -7.743 -4.145 4.922 1.00 71.33 C ATOM 95 NE1 TRP A 6 -7.003 -5.432 3.244 1.00 65.24 N ATOM 96 CE2 TRP A 6 -8.095 -5.175 4.030 1.00 31.13 C ATOM 97 CE3 TRP A 6 -8.692 -3.694 5.843 1.00 61.35 C ATOM 98 CZ2 TRP A 6 -9.359 -5.760 4.033 1.00 74.35 C ATOM 99 CZ3 TRP A 6 -9.946 -4.274 5.843 1.00 35.51 C ATOM 100 CH2 TRP A 6 -10.271 -5.300 4.945 1.00 75.30 C ATOM 0 H TRP A 6 -6.371 -1.154 2.689 1.00 35.44 H new ATOM 0 HA TRP A 6 -5.078 -0.657 5.116 1.00 2.42 H new ATOM 0 HB2 TRP A 6 -4.615 -3.165 5.634 1.00 71.24 H new ATOM 0 HB3 TRP A 6 -6.085 -2.431 6.245 1.00 71.24 H new ATOM 0 HD1 TRP A 6 -4.998 -4.580 3.166 1.00 43.14 H new ATOM 0 HE1 TRP A 6 -6.958 -6.131 2.502 1.00 65.24 H new ATOM 0 HE3 TRP A 6 -8.450 -2.907 6.542 1.00 61.35 H new ATOM 0 HZ2 TRP A 6 -9.611 -6.549 3.340 1.00 74.35 H new ATOM 0 HZ3 TRP A 6 -10.689 -3.931 6.548 1.00 35.51 H new ATOM 0 HH2 TRP A 6 -11.259 -5.736 4.973 1.00 75.30 H new ATOM 110 N PRO A 7 -3.749 -0.717 2.777 1.00 43.14 N ATOM 111 CA PRO A 7 -2.622 -0.797 1.841 1.00 43.11 C ATOM 112 C PRO A 7 -1.280 -0.880 2.557 1.00 15.52 C ATOM 113 O PRO A 7 -1.222 -1.078 3.770 1.00 61.24 O ATOM 114 CB PRO A 7 -2.727 0.508 1.047 1.00 45.13 C ATOM 115 CG PRO A 7 -3.439 1.449 1.957 1.00 1.10 C ATOM 116 CD PRO A 7 -4.393 0.608 2.760 1.00 25.32 C ATOM 0 HA PRO A 7 -2.669 -1.693 1.222 1.00 43.11 H new ATOM 0 HB2 PRO A 7 -1.742 0.888 0.777 1.00 45.13 H new ATOM 0 HB3 PRO A 7 -3.278 0.363 0.118 1.00 45.13 H new ATOM 0 HG2 PRO A 7 -2.736 1.970 2.607 1.00 1.10 H new ATOM 0 HG3 PRO A 7 -3.973 2.211 1.390 1.00 1.10 H new ATOM 0 HD2 PRO A 7 -4.527 1.003 3.767 1.00 25.32 H new ATOM 0 HD3 PRO A 7 -5.380 0.569 2.299 1.00 25.32 H new ATOM 121 N ILE A 8 -0.199 -0.723 1.798 1.00 61.12 N ATOM 122 CA ILE A 8 1.143 -0.780 2.362 1.00 51.51 C ATOM 123 C ILE A 8 1.959 0.446 1.960 1.00 61.54 C ATOM 124 O ILE A 8 1.621 1.145 1.004 1.00 24.34 O ATOM 125 CB ILE A 8 1.891 -2.049 1.912 1.00 15.10 C ATOM 126 CG1 ILE A 8 2.000 -2.089 0.386 1.00 11.53 C ATOM 127 CG2 ILE A 8 1.183 -3.292 2.430 1.00 34.35 C ATOM 128 CD1 ILE A 8 3.251 -1.425 -0.147 1.00 51.11 C ATOM 0 H ILE A 8 -0.228 -0.556 0.792 1.00 61.12 H new ATOM 0 HA ILE A 8 1.029 -0.801 3.446 1.00 51.51 H new ATOM 0 HB ILE A 8 2.898 -2.027 2.329 1.00 15.10 H new ATOM 0 HG12 ILE A 8 1.980 -3.127 0.055 1.00 11.53 H new ATOM 0 HG13 ILE A 8 1.127 -1.600 -0.046 1.00 11.53 H new ATOM 0 HG21 ILE A 8 1.723 -4.181 2.104 1.00 34.35 H new ATOM 0 HG22 ILE A 8 1.152 -3.266 3.519 1.00 34.35 H new ATOM 0 HG23 ILE A 8 0.166 -3.321 2.038 1.00 34.35 H new ATOM 0 HD11 ILE A 8 3.262 -1.491 -1.235 1.00 51.11 H new ATOM 0 HD12 ILE A 8 3.263 -0.377 0.154 1.00 51.11 H new ATOM 0 HD13 ILE A 8 4.130 -1.928 0.256 1.00 51.11 H new ATOM 139 N CYS A 9 3.035 0.701 2.696 1.00 22.30 N ATOM 140 CA CYS A 9 3.901 1.840 2.420 1.00 3.53 C ATOM 141 C CYS A 9 5.359 1.403 2.314 1.00 1.01 C ATOM 142 O CYS A 9 5.829 0.583 3.100 1.00 62.05 O ATOM 143 CB CYS A 9 3.751 2.900 3.512 1.00 51.24 C ATOM 144 SG CYS A 9 2.491 4.166 3.156 1.00 31.00 S ATOM 0 H CYS A 9 3.328 0.132 3.490 1.00 22.30 H new ATOM 0 HA CYS A 9 3.599 2.269 1.465 1.00 3.53 H new ATOM 0 HB2 CYS A 9 3.498 2.406 4.450 1.00 51.24 H new ATOM 0 HB3 CYS A 9 4.712 3.392 3.660 1.00 51.24 H new ATOM 148 N PHE A 10 6.067 1.959 1.337 1.00 32.14 N ATOM 149 CA PHE A 10 7.471 1.626 1.127 1.00 14.21 C ATOM 150 C PHE A 10 8.363 2.833 1.400 1.00 52.35 C ATOM 151 O PHE A 10 7.916 3.980 1.397 1.00 61.15 O ATOM 152 CB PHE A 10 7.693 1.127 -0.302 1.00 1.35 C ATOM 153 CG PHE A 10 7.463 -0.348 -0.466 1.00 73.14 C ATOM 154 CD1 PHE A 10 8.127 -1.258 0.339 1.00 13.11 C ATOM 155 CD2 PHE A 10 6.581 -0.824 -1.423 1.00 60.31 C ATOM 156 CE1 PHE A 10 7.918 -2.617 0.189 1.00 60.53 C ATOM 157 CE2 PHE A 10 6.367 -2.181 -1.576 1.00 54.45 C ATOM 158 CZ PHE A 10 7.036 -3.078 -0.767 1.00 70.43 C ATOM 0 H PHE A 10 5.692 2.642 0.679 1.00 32.14 H new ATOM 0 HA PHE A 10 7.737 0.833 1.826 1.00 14.21 H new ATOM 0 HB2 PHE A 10 7.026 1.667 -0.974 1.00 1.35 H new ATOM 0 HB3 PHE A 10 8.713 1.363 -0.606 1.00 1.35 H new ATOM 0 HD1 PHE A 10 8.815 -0.903 1.092 1.00 13.11 H new ATOM 0 HD2 PHE A 10 6.054 -0.126 -2.057 1.00 60.31 H new ATOM 0 HE1 PHE A 10 8.445 -3.317 0.820 1.00 60.53 H new ATOM 0 HE2 PHE A 10 5.678 -2.539 -2.327 1.00 54.45 H new ATOM 0 HZ PHE A 10 6.869 -4.139 -0.882 1.00 70.43 H new ATOM 167 N PRO A 11 9.656 2.571 1.643 1.00 12.23 N ATOM 168 CA PRO A 11 10.638 3.624 1.922 1.00 1.40 C ATOM 169 C PRO A 11 10.940 4.476 0.694 1.00 12.05 C ATOM 170 O PRO A 11 11.536 5.548 0.801 1.00 72.41 O ATOM 171 CB PRO A 11 11.884 2.842 2.347 1.00 64.34 C ATOM 172 CG PRO A 11 11.736 1.510 1.697 1.00 40.13 C ATOM 173 CD PRO A 11 10.260 1.228 1.660 1.00 5.31 C ATOM 0 HA PRO A 11 10.279 4.326 2.675 1.00 1.40 H new ATOM 0 HB2 PRO A 11 12.796 3.342 2.021 1.00 64.34 H new ATOM 0 HB3 PRO A 11 11.942 2.749 3.431 1.00 64.34 H new ATOM 0 HG2 PRO A 11 12.157 1.518 0.692 1.00 40.13 H new ATOM 0 HG3 PRO A 11 12.266 0.741 2.259 1.00 40.13 H new ATOM 0 HD2 PRO A 11 9.983 0.652 0.777 1.00 5.31 H new ATOM 0 HD3 PRO A 11 9.939 0.654 2.529 1.00 5.31 H new ATOM 178 N ASP A 12 10.522 3.995 -0.473 1.00 53.25 N ATOM 179 CA ASP A 12 10.746 4.714 -1.720 1.00 2.11 C ATOM 180 C ASP A 12 9.877 5.966 -1.790 1.00 53.42 C ATOM 181 O ASP A 12 10.377 7.070 -2.006 1.00 1.11 O ATOM 182 CB ASP A 12 10.451 3.809 -2.917 1.00 72.13 C ATOM 183 CG ASP A 12 11.165 4.260 -4.175 1.00 25.42 C ATOM 184 OD1 ASP A 12 10.958 3.630 -5.232 1.00 30.45 O ATOM 185 OD2 ASP A 12 11.932 5.244 -4.102 1.00 0.52 O ATOM 0 H ASP A 12 10.026 3.110 -0.580 1.00 53.25 H new ATOM 0 HA ASP A 12 11.793 5.016 -1.751 1.00 2.11 H new ATOM 0 HB2 ASP A 12 10.750 2.788 -2.679 1.00 72.13 H new ATOM 0 HB3 ASP A 12 9.376 3.792 -3.099 1.00 72.13 H new ATOM 189 N GLY A 13 8.572 5.787 -1.605 1.00 33.12 N ATOM 190 CA GLY A 13 7.655 6.910 -1.650 1.00 21.30 C ATOM 191 C GLY A 13 6.336 6.554 -2.308 1.00 10.34 C ATOM 192 O GLY A 13 5.814 7.320 -3.118 1.00 5.11 O ATOM 0 H GLY A 13 8.134 4.884 -1.425 1.00 33.12 H new ATOM 0 HA2 GLY A 13 7.468 7.264 -0.636 1.00 21.30 H new ATOM 0 HA3 GLY A 13 8.119 7.733 -2.194 1.00 21.30 H new ATOM 196 N ARG A 14 5.799 5.390 -1.961 1.00 22.02 N ATOM 197 CA ARG A 14 4.535 4.934 -2.527 1.00 1.44 C ATOM 198 C ARG A 14 3.616 4.392 -1.436 1.00 14.20 C ATOM 199 O ARG A 14 4.078 3.816 -0.450 1.00 55.01 O ATOM 200 CB ARG A 14 4.784 3.854 -3.583 1.00 43.22 C ATOM 201 CG ARG A 14 5.217 4.409 -4.929 1.00 21.44 C ATOM 202 CD ARG A 14 6.729 4.560 -5.009 1.00 44.24 C ATOM 203 NE ARG A 14 7.392 3.291 -5.291 1.00 61.50 N ATOM 204 CZ ARG A 14 7.382 2.705 -6.484 1.00 64.33 C ATOM 205 NH1 ARG A 14 6.747 3.274 -7.499 1.00 13.15 N ATOM 206 NH2 ARG A 14 8.010 1.550 -6.663 1.00 42.01 N ATOM 0 H ARG A 14 6.219 4.745 -1.291 1.00 22.02 H new ATOM 0 HA ARG A 14 4.047 5.787 -2.999 1.00 1.44 H new ATOM 0 HB2 ARG A 14 5.550 3.170 -3.218 1.00 43.22 H new ATOM 0 HB3 ARG A 14 3.873 3.270 -3.716 1.00 43.22 H new ATOM 0 HG2 ARG A 14 4.874 3.747 -5.724 1.00 21.44 H new ATOM 0 HG3 ARG A 14 4.744 5.377 -5.094 1.00 21.44 H new ATOM 0 HD2 ARG A 14 6.980 5.281 -5.787 1.00 44.24 H new ATOM 0 HD3 ARG A 14 7.103 4.963 -4.068 1.00 44.24 H new ATOM 0 HE ARG A 14 7.890 2.828 -4.531 1.00 61.50 H new ATOM 0 HH11 ARG A 14 6.265 4.163 -7.365 1.00 13.15 H new ATOM 0 HH12 ARG A 14 6.740 2.823 -8.414 1.00 13.15 H new ATOM 0 HH21 ARG A 14 8.501 1.111 -5.885 1.00 42.01 H new ATOM 0 HH22 ARG A 14 8.001 1.101 -7.579 1.00 42.01 H new TER 217 ARG A 14