USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 hydrogens (36 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 12 MMO H2 : A 12 MMO N : A 11 DPN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -178:sc= 0.768 (180deg=0.767) USER MOD Single : A 2 THR OG1 : rot -45:sc= 0.781 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.306 X(o=-0.31,f=-0.09) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.515 -2.475 0.335 1.00 74.15 N ATOM 2 CA CYS A 1 2.677 -1.870 -0.304 1.00 20.11 C ATOM 3 C CYS A 1 3.515 -2.926 -1.021 1.00 2.24 C ATOM 4 O CYS A 1 3.423 -4.117 -0.720 1.00 60.05 O ATOM 5 CB CYS A 1 3.534 -1.142 0.734 1.00 10.31 C ATOM 6 SG CYS A 1 2.815 0.422 1.326 1.00 41.34 S ATOM 0 H3 CYS A 1 0.942 -1.734 0.787 1.00 74.15 H new ATOM 0 HA CYS A 1 2.322 -1.151 -1.042 1.00 20.11 H new ATOM 0 HB2 CYS A 1 3.692 -1.802 1.587 1.00 10.31 H new ATOM 0 HB3 CYS A 1 4.514 -0.939 0.302 1.00 10.31 H new ATOM 10 N THR A 2 4.333 -2.481 -1.970 1.00 12.33 N ATOM 11 CA THR A 2 5.184 -3.385 -2.730 1.00 65.11 C ATOM 12 C THR A 2 6.425 -2.666 -3.248 1.00 74.51 C ATOM 13 O THR A 2 7.016 -3.071 -4.249 1.00 42.21 O ATOM 14 CB THR A 2 4.429 -4.003 -3.921 1.00 31.14 C ATOM 15 OG1 THR A 2 5.219 -5.034 -4.523 1.00 0.04 O ATOM 16 CG2 THR A 2 4.094 -2.942 -4.958 1.00 14.20 C ATOM 0 H THR A 2 4.423 -1.499 -2.230 1.00 12.33 H new ATOM 0 HA THR A 2 5.485 -4.181 -2.049 1.00 65.11 H new ATOM 0 HB THR A 2 3.499 -4.432 -3.549 1.00 31.14 H new ATOM 0 HG1 THR A 2 6.141 -4.719 -4.630 1.00 0.04 H new ATOM 0 HG21 THR A 2 3.561 -3.402 -5.790 1.00 14.20 H new ATOM 0 HG22 THR A 2 3.466 -2.175 -4.504 1.00 14.20 H new ATOM 0 HG23 THR A 2 5.015 -2.487 -5.324 1.00 14.20 H new ATOM 24 N ALA A 3 6.816 -1.598 -2.561 1.00 14.51 N ATOM 25 CA ALA A 3 7.987 -0.825 -2.951 1.00 43.13 C ATOM 26 C ALA A 3 8.540 -0.033 -1.771 1.00 41.12 C ATOM 27 O ALA A 3 7.800 0.345 -0.863 1.00 24.33 O ATOM 28 CB ALA A 3 7.644 0.111 -4.101 1.00 74.13 C ATOM 0 H ALA A 3 6.338 -1.249 -1.731 1.00 14.51 H new ATOM 0 HA ALA A 3 8.757 -1.522 -3.281 1.00 43.13 H new ATOM 0 HB1 ALA A 3 8.529 0.682 -4.382 1.00 74.13 H new ATOM 0 HB2 ALA A 3 7.303 -0.473 -4.956 1.00 74.13 H new ATOM 0 HB3 ALA A 3 6.854 0.795 -3.790 1.00 74.13 H new ATOM 34 N SER A 4 9.845 0.217 -1.790 1.00 31.42 N ATOM 35 CA SER A 4 10.499 0.960 -0.719 1.00 52.31 C ATOM 36 C SER A 4 10.027 2.410 -0.700 1.00 4.31 C ATOM 37 O SER A 4 9.303 2.851 -1.593 1.00 4.33 O ATOM 38 CB SER A 4 12.018 0.908 -0.887 1.00 64.42 C ATOM 39 OG SER A 4 12.675 1.084 0.357 1.00 52.53 O ATOM 0 H SER A 4 10.471 -0.085 -2.536 1.00 31.42 H new ATOM 0 HA SER A 4 10.230 0.495 0.230 1.00 52.31 H new ATOM 0 HB2 SER A 4 12.306 -0.049 -1.322 1.00 64.42 H new ATOM 0 HB3 SER A 4 12.337 1.684 -1.583 1.00 64.42 H new ATOM 0 HG SER A 4 13.645 1.045 0.223 1.00 52.53 H new ATOM 44 N ILE A 5 10.441 3.147 0.326 1.00 24.31 N ATOM 45 CA ILE A 5 10.064 4.547 0.462 1.00 3.43 C ATOM 46 C ILE A 5 10.372 5.327 -0.811 1.00 55.10 C ATOM 47 O ILE A 5 11.471 5.253 -1.364 1.00 11.41 O ATOM 48 CB ILE A 5 10.788 5.214 1.647 1.00 3.03 C ATOM 49 CG1 ILE A 5 10.706 4.323 2.888 1.00 12.31 C ATOM 50 CG2 ILE A 5 10.190 6.583 1.931 1.00 23.20 C ATOM 51 CD1 ILE A 5 9.294 3.924 3.255 1.00 40.34 C ATOM 0 H ILE A 5 11.038 2.796 1.075 1.00 24.31 H new ATOM 0 HA ILE A 5 8.990 4.566 0.646 1.00 3.43 H new ATOM 0 HB ILE A 5 11.838 5.346 1.385 1.00 3.03 H new ATOM 0 HG12 ILE A 5 11.296 3.423 2.718 1.00 12.31 H new ATOM 0 HG13 ILE A 5 11.158 4.846 3.731 1.00 12.31 H new ATOM 0 HG21 ILE A 5 10.712 7.041 2.771 1.00 23.20 H new ATOM 0 HG22 ILE A 5 10.295 7.216 1.050 1.00 23.20 H new ATOM 0 HG23 ILE A 5 9.134 6.475 2.176 1.00 23.20 H new ATOM 0 HD11 ILE A 5 9.313 3.293 4.144 1.00 40.34 H new ATOM 0 HD12 ILE A 5 8.704 4.818 3.457 1.00 40.34 H new ATOM 0 HD13 ILE A 5 8.845 3.373 2.429 1.00 40.34 H new ATOM 62 N PRO A 6 9.382 6.096 -1.289 1.00 31.32 N ATOM 63 CA PRO A 6 8.071 6.192 -0.640 1.00 64.31 C ATOM 64 C PRO A 6 7.265 4.905 -0.769 1.00 60.24 C ATOM 65 O PRO A 6 7.281 4.234 -1.802 1.00 14.34 O ATOM 66 CB PRO A 6 7.384 7.332 -1.398 1.00 33.43 C ATOM 67 CG PRO A 6 8.041 7.349 -2.734 1.00 61.43 C ATOM 68 CD PRO A 6 9.467 6.930 -2.500 1.00 1.12 C ATOM 0 HA PRO A 6 8.158 6.366 0.433 1.00 64.31 H new ATOM 0 HB2 PRO A 6 6.312 7.159 -1.487 1.00 33.43 H new ATOM 0 HB3 PRO A 6 7.512 8.284 -0.882 1.00 33.43 H new ATOM 0 HG2 PRO A 6 7.542 6.667 -3.423 1.00 61.43 H new ATOM 0 HG3 PRO A 6 7.994 8.343 -3.179 1.00 61.43 H new ATOM 0 HD2 PRO A 6 9.866 6.371 -3.346 1.00 1.12 H new ATOM 0 HD3 PRO A 6 10.120 7.790 -2.351 1.00 1.12 H new ATOM 73 N PRO A 7 6.544 4.548 0.305 1.00 55.21 N ATOM 74 CA PRO A 7 5.717 3.337 0.336 1.00 53.32 C ATOM 75 C PRO A 7 4.496 3.447 -0.572 1.00 33.41 C ATOM 76 O PRO A 7 3.587 4.236 -0.315 1.00 60.03 O ATOM 77 CB PRO A 7 5.286 3.241 1.801 1.00 72.33 C ATOM 78 CG PRO A 7 5.346 4.641 2.308 1.00 20.01 C ATOM 79 CD PRO A 7 6.479 5.299 1.569 1.00 45.30 C ATOM 0 HA PRO A 7 6.260 2.462 -0.021 1.00 53.32 H new ATOM 0 HB2 PRO A 7 4.280 2.830 1.891 1.00 72.33 H new ATOM 0 HB3 PRO A 7 5.950 2.587 2.366 1.00 72.33 H new ATOM 0 HG2 PRO A 7 4.406 5.163 2.127 1.00 20.01 H new ATOM 0 HG3 PRO A 7 5.518 4.660 3.384 1.00 20.01 H new ATOM 0 HD2 PRO A 7 6.286 6.358 1.398 1.00 45.30 H new ATOM 0 HD3 PRO A 7 7.414 5.232 2.125 1.00 45.30 H new ATOM 84 N ILE A 8 4.481 2.648 -1.634 1.00 74.32 N ATOM 85 CA ILE A 8 3.372 2.654 -2.579 1.00 53.22 C ATOM 86 C ILE A 8 2.430 1.481 -2.328 1.00 35.40 C ATOM 87 O ILE A 8 2.785 0.324 -2.563 1.00 62.34 O ATOM 88 CB ILE A 8 3.870 2.596 -4.035 1.00 44.04 C ATOM 89 CG1 ILE A 8 2.685 2.550 -5.002 1.00 41.34 C ATOM 90 CG2 ILE A 8 4.773 1.388 -4.237 1.00 72.23 C ATOM 91 CD1 ILE A 8 3.093 2.392 -6.450 1.00 55.50 C ATOM 0 H ILE A 8 5.225 1.988 -1.861 1.00 74.32 H new ATOM 0 HA ILE A 8 2.833 3.589 -2.426 1.00 53.22 H new ATOM 0 HB ILE A 8 4.448 3.497 -4.242 1.00 44.04 H new ATOM 0 HG12 ILE A 8 2.032 1.723 -4.725 1.00 41.34 H new ATOM 0 HG13 ILE A 8 2.103 3.465 -4.895 1.00 41.34 H new ATOM 0 HG21 ILE A 8 5.117 1.360 -5.271 1.00 72.23 H new ATOM 0 HG22 ILE A 8 5.632 1.460 -3.570 1.00 72.23 H new ATOM 0 HG23 ILE A 8 4.217 0.477 -4.015 1.00 72.23 H new ATOM 0 HD11 ILE A 8 2.203 2.367 -7.078 1.00 55.50 H new ATOM 0 HD12 ILE A 8 3.722 3.232 -6.745 1.00 55.50 H new ATOM 0 HD13 ILE A 8 3.649 1.463 -6.572 1.00 55.50 H new ATOM 102 N CYS A 9 1.228 1.785 -1.852 1.00 33.21 N ATOM 103 CA CYS A 9 0.234 0.756 -1.571 1.00 73.21 C ATOM 104 C CYS A 9 -0.894 0.794 -2.598 1.00 54.42 C ATOM 105 O CYS A 9 -1.255 1.860 -3.102 1.00 31.14 O ATOM 106 CB CYS A 9 -0.337 0.939 -0.164 1.00 72.12 C ATOM 107 SG CYS A 9 0.850 0.581 1.172 1.00 14.43 S ATOM 0 H CYS A 9 0.918 2.736 -1.653 1.00 33.21 H new ATOM 0 HA CYS A 9 0.726 -0.215 -1.633 1.00 73.21 H new ATOM 0 HB2 CYS A 9 -0.690 1.965 -0.057 1.00 72.12 H new ATOM 0 HB3 CYS A 9 -1.205 0.290 -0.048 1.00 72.12 H new ATOM 111 N HIS A 10 -1.448 -0.374 -2.905 1.00 35.40 N ATOM 112 CA HIS A 10 -2.536 -0.475 -3.872 1.00 0.42 C ATOM 113 C HIS A 10 -3.780 -1.082 -3.228 1.00 60.34 C ATOM 114 O HIS A 10 -4.538 -1.803 -3.878 1.00 63.30 O ATOM 115 CB HIS A 10 -2.105 -1.319 -5.072 1.00 21.45 C ATOM 116 CG HIS A 10 -1.538 -2.652 -4.693 1.00 21.40 C ATOM 117 ND1 HIS A 10 -0.231 -3.014 -4.949 1.00 4.24 N ATOM 118 CD2 HIS A 10 -2.106 -3.713 -4.073 1.00 42.11 C ATOM 119 CE1 HIS A 10 -0.022 -4.241 -4.503 1.00 30.21 C ATOM 120 NE2 HIS A 10 -1.144 -4.687 -3.967 1.00 54.03 N ATOM 0 H HIS A 10 -1.162 -1.265 -2.498 1.00 35.40 H new ATOM 0 HA HIS A 10 -2.779 0.531 -4.215 1.00 0.42 H new ATOM 0 HB2 HIS A 10 -2.964 -1.471 -5.726 1.00 21.45 H new ATOM 0 HB3 HIS A 10 -1.361 -0.767 -5.646 1.00 21.45 H new ATOM 0 HD2 HIS A 10 -3.127 -3.781 -3.726 1.00 42.11 H new ATOM 0 HE1 HIS A 10 0.908 -4.786 -4.566 1.00 30.21 H new ATOM 0 HE2 HIS A 10 -1.274 -5.606 -3.543 1.00 54.03 H new HETATM 127 N DPN A 11 -3.982 -0.787 -1.949 1.00 51.24 N HETATM 128 CA DPN A 11 -5.134 -1.303 -1.218 1.00 1.13 C HETATM 129 C DPN A 11 -5.070 -0.901 0.252 1.00 23.32 C HETATM 130 O DPN A 11 -4.514 0.141 0.598 1.00 50.43 O HETATM 131 CB DPN A 11 -6.434 -0.789 -1.843 1.00 22.53 C HETATM 132 CG DPN A 11 -6.806 0.596 -1.399 1.00 63.50 C HETATM 133 CD1 DPN A 11 -5.884 1.629 -1.463 1.00 63.22 C HETATM 134 CD2 DPN A 11 -8.075 0.866 -0.916 1.00 10.41 C HETATM 135 CE1 DPN A 11 -6.224 2.906 -1.056 1.00 31.34 C HETATM 136 CE2 DPN A 11 -8.421 2.140 -0.507 1.00 21.44 C HETATM 137 CZ DPN A 11 -7.493 3.160 -0.575 1.00 55.43 C HETATM 0 HZ DPN A 11 -7.762 4.165 -0.249 1.00 55.43 H new HETATM 0 HE2 DPN A 11 -9.425 2.339 -0.131 1.00 21.44 H new HETATM 0 HE1 DPN A 11 -5.491 3.711 -1.115 1.00 31.34 H new HETATM 0 HD2 DPN A 11 -8.811 0.064 -0.858 1.00 10.41 H new HETATM 0 HD1 DPN A 11 -4.880 1.432 -1.838 1.00 63.22 H new HETATM 0 HB3 DPN A 11 -6.335 -0.800 -2.928 1.00 22.53 H new HETATM 0 HB2 DPN A 11 -7.244 -1.473 -1.590 1.00 22.53 H new HETATM 0 HA DPN A 11 -5.114 -2.391 -1.280 1.00 1.13 H new HETATM 0 H DPN A 11 -3.273 -0.238 -1.462 1.00 51.24 H new HETATM 147 N MMO A 12 -5.642 -1.737 1.114 1.00 64.32 N HETATM 148 CA MMO A 12 -5.649 -1.470 2.546 1.00 31.42 C HETATM 149 C MMO A 12 -5.261 -2.718 3.334 1.00 4.44 C HETATM 150 O MMO A 12 -6.123 -3.444 3.829 1.00 75.30 O HETATM 151 CB MMO A 12 -7.031 -0.984 2.989 1.00 62.34 C HETATM 152 CG MMO A 12 -7.363 0.420 2.512 1.00 11.54 C HETATM 153 CD MMO A 12 -8.824 0.761 2.761 1.00 11.43 C HETATM 154 NE MMO A 12 -9.119 2.160 2.461 1.00 42.11 N HETATM 155 CZ MMO A 12 -10.348 2.630 2.276 1.00 32.14 C HETATM 156 NH2 MMO A 12 -11.391 1.815 2.361 1.00 52.45 N HETATM 157 NH1 MMO A 12 -10.535 3.915 2.006 1.00 4.25 N HETATM 158 CN MMO A 12 -6.282 -2.960 0.608 1.00 40.41 C HETATM 0 HH22 MMO A 12 -12.334 2.177 2.219 1.00 52.45 H new HETATM 0 HH21 MMO A 12 -11.250 0.826 2.569 1.00 52.45 H new HETATM 0 HH11 MMO A 12 -11.532 4.098 1.895 1.00 4.25 H new HETATM 0 HCG2 MMO A 12 -6.727 1.140 3.027 1.00 11.54 H new HETATM 0 HCG1 MMO A 12 -7.144 0.505 1.448 1.00 11.54 H new HETATM 0 HCD2 MMO A 12 -9.456 0.118 2.148 1.00 11.43 H new HETATM 0 HCD1 MMO A 12 -9.072 0.553 3.802 1.00 11.43 H new HETATM 0 HCB2 MMO A 12 -7.787 -1.674 2.615 1.00 62.34 H new HETATM 0 HCB1 MMO A 12 -7.085 -1.011 4.077 1.00 62.34 H new HETATM 0 HE MMO A 12 -8.338 2.812 2.390 1.00 42.11 H new HETATM 0 HC3 MMO A 12 -5.799 -3.832 1.048 1.00 40.41 H new HETATM 0 HC2 MMO A 12 -7.338 -2.956 0.877 1.00 40.41 H new HETATM 0 HC1 MMO A 12 -6.184 -3.000 -0.477 1.00 40.41 H new HETATM 0 HA MMO A 12 -4.915 -0.690 2.748 1.00 31.42 H new HETATM 174 N E9M A 13 -3.960 -2.959 3.445 1.00 61.32 N HETATM 175 CA E9M A 13 -2.965 -2.077 2.846 1.00 72.01 C HETATM 176 CG E9M A 13 -3.553 -0.668 4.864 1.00 11.21 C HETATM 177 CD1 E9M A 13 -3.977 -1.422 5.922 1.00 34.53 C HETATM 178 CD2 E9M A 13 -4.319 0.541 4.898 1.00 24.22 C HETATM 179 CE2 E9M A 13 -5.186 0.454 6.005 1.00 2.23 C HETATM 180 C E9M A 13 -1.770 -2.873 2.332 1.00 55.03 C HETATM 181 O E9M A 13 -0.951 -3.355 3.115 1.00 54.44 O HETATM 182 CB E9M A 13 -2.499 -1.035 3.864 1.00 12.14 C HETATM 183 CE3 E9M A 13 -4.353 1.690 4.105 1.00 61.22 C HETATM 184 NE1 E9M A 13 -4.959 -0.754 6.611 1.00 1.10 N HETATM 185 CZ3 E9M A 13 -5.239 2.700 4.431 1.00 22.41 C HETATM 186 CZ2 E9M A 13 -6.078 1.471 6.333 1.00 5.31 C HETATM 187 CH2 E9M A 13 -6.091 2.585 5.539 1.00 52.12 C HETATM 188 CN2 E9M A 13 -3.512 -4.145 4.189 1.00 44.40 C ATOM 201 N ARG A 14 -1.676 -3.008 1.013 1.00 53.42 N ATOM 202 CA ARG A 14 -0.582 -3.746 0.396 1.00 51.11 C ATOM 203 C ARG A 14 0.383 -2.798 -0.309 1.00 24.41 C ATOM 204 O ARG A 14 0.170 -2.421 -1.461 1.00 21.32 O ATOM 205 CB ARG A 14 -1.128 -4.769 -0.602 1.00 15.34 C ATOM 206 CG ARG A 14 -1.645 -6.041 0.051 1.00 71.32 C ATOM 207 CD ARG A 14 -3.118 -5.923 0.412 1.00 30.03 C ATOM 208 NE ARG A 14 -3.629 -7.141 1.034 1.00 73.41 N ATOM 209 CZ ARG A 14 -4.912 -7.344 1.310 1.00 40.32 C ATOM 210 NH1 ARG A 14 -5.810 -6.413 1.020 1.00 12.54 N ATOM 211 NH2 ARG A 14 -5.299 -8.479 1.878 1.00 20.01 N ATOM 0 H ARG A 14 -2.345 -2.615 0.351 1.00 53.42 H new ATOM 0 HA ARG A 14 -0.040 -4.270 1.184 1.00 51.11 H new ATOM 0 HB2 ARG A 14 -1.935 -4.311 -1.174 1.00 15.34 H new ATOM 0 HB3 ARG A 14 -0.341 -5.028 -1.311 1.00 15.34 H new ATOM 0 HG2 ARG A 14 -1.502 -6.883 -0.626 1.00 71.32 H new ATOM 0 HG3 ARG A 14 -1.065 -6.252 0.949 1.00 71.32 H new ATOM 0 HD2 ARG A 14 -3.258 -5.083 1.092 1.00 30.03 H new ATOM 0 HD3 ARG A 14 -3.695 -5.706 -0.487 1.00 30.03 H new ATOM 0 HE ARG A 14 -2.963 -7.877 1.270 1.00 73.41 H new ATOM 0 HH11 ARG A 14 -5.516 -5.539 0.584 1.00 12.54 H new ATOM 0 HH12 ARG A 14 -6.795 -6.571 1.233 1.00 12.54 H new ATOM 0 HH21 ARG A 14 -4.611 -9.197 2.103 1.00 20.01 H new ATOM 0 HH22 ARG A 14 -6.285 -8.633 2.089 1.00 20.01 H new TER 222 ARG A 14