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= 0.731 (180deg=0.729) USER MOD Single : A 2 THR OG1 : rot -47:sc= 0.763 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc=-0.00744 X(o=-0.0074,f=-0.36) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.423 -2.639 0.486 1.00 62.12 N ATOM 2 CA CYS A 1 2.501 -1.975 -0.236 1.00 0.01 C ATOM 3 C CYS A 1 3.341 -2.987 -1.010 1.00 23.04 C ATOM 4 O CYS A 1 3.263 -4.192 -0.765 1.00 53.23 O ATOM 5 CB CYS A 1 3.391 -1.195 0.734 1.00 54.43 C ATOM 6 SG CYS A 1 2.650 0.358 1.335 1.00 61.54 S ATOM 0 H3 CYS A 1 0.845 -1.928 0.978 1.00 62.12 H new ATOM 0 HA CYS A 1 2.053 -1.280 -0.946 1.00 0.01 H new ATOM 0 HB2 CYS A 1 3.622 -1.830 1.589 1.00 54.43 H new ATOM 0 HB3 CYS A 1 4.336 -0.968 0.241 1.00 54.43 H new ATOM 10 N THR A 2 4.144 -2.491 -1.944 1.00 72.13 N ATOM 11 CA THR A 2 4.998 -3.350 -2.755 1.00 0.21 C ATOM 12 C THR A 2 6.168 -2.569 -3.339 1.00 75.14 C ATOM 13 O THR A 2 6.661 -2.887 -4.422 1.00 21.12 O ATOM 14 CB THR A 2 4.207 -4.004 -3.904 1.00 32.25 C ATOM 15 OG1 THR A 2 5.016 -4.990 -4.556 1.00 73.12 O ATOM 16 CG2 THR A 2 3.757 -2.961 -4.914 1.00 72.15 C ATOM 0 H THR A 2 4.221 -1.497 -2.159 1.00 72.13 H new ATOM 0 HA THR A 2 5.379 -4.130 -2.096 1.00 0.21 H new ATOM 0 HB THR A 2 3.323 -4.481 -3.481 1.00 32.25 H new ATOM 0 HG1 THR A 2 5.904 -4.617 -4.738 1.00 73.12 H new ATOM 0 HG21 THR A 2 3.201 -3.447 -5.716 1.00 72.15 H new ATOM 0 HG22 THR A 2 3.118 -2.229 -4.421 1.00 72.15 H new ATOM 0 HG23 THR A 2 4.630 -2.458 -5.331 1.00 72.15 H new ATOM 24 N ALA A 3 6.612 -1.546 -2.617 1.00 0.32 N ATOM 25 CA ALA A 3 7.727 -0.720 -3.063 1.00 62.33 C ATOM 26 C ALA A 3 8.398 -0.021 -1.886 1.00 30.44 C ATOM 27 O ALA A 3 7.772 0.216 -0.853 1.00 31.53 O ATOM 28 CB ALA A 3 7.252 0.302 -4.085 1.00 34.42 C ATOM 0 H ALA A 3 6.216 -1.269 -1.719 1.00 0.32 H new ATOM 0 HA ALA A 3 8.464 -1.372 -3.533 1.00 62.33 H new ATOM 0 HB1 ALA A 3 8.095 0.912 -4.409 1.00 34.42 H new ATOM 0 HB2 ALA A 3 6.826 -0.215 -4.945 1.00 34.42 H new ATOM 0 HB3 ALA A 3 6.494 0.942 -3.634 1.00 34.42 H new ATOM 34 N SER A 4 9.676 0.304 -2.048 1.00 73.41 N ATOM 35 CA SER A 4 10.435 0.972 -0.996 1.00 4.43 C ATOM 36 C SER A 4 10.057 2.448 -0.908 1.00 21.10 C ATOM 37 O SER A 4 9.344 2.969 -1.766 1.00 53.13 O ATOM 38 CB SER A 4 11.936 0.832 -1.253 1.00 44.42 C ATOM 39 OG SER A 4 12.333 -0.527 -1.229 1.00 73.33 O ATOM 0 H SER A 4 10.208 0.116 -2.897 1.00 73.41 H new ATOM 0 HA SER A 4 10.191 0.495 -0.047 1.00 4.43 H new ATOM 0 HB2 SER A 4 12.185 1.270 -2.220 1.00 44.42 H new ATOM 0 HB3 SER A 4 12.491 1.389 -0.498 1.00 44.42 H new ATOM 0 HG SER A 4 13.296 -0.589 -1.398 1.00 73.33 H new ATOM 44 N ILE A 5 10.539 3.114 0.136 1.00 75.42 N ATOM 45 CA ILE A 5 10.254 4.529 0.335 1.00 70.13 C ATOM 46 C ILE A 5 10.577 5.338 -0.915 1.00 63.34 C ATOM 47 O ILE A 5 11.666 5.240 -1.483 1.00 62.14 O ATOM 48 CB ILE A 5 11.050 5.101 1.523 1.00 41.40 C ATOM 49 CG1 ILE A 5 10.677 6.567 1.757 1.00 11.51 C ATOM 50 CG2 ILE A 5 12.544 4.963 1.275 1.00 1.32 C ATOM 51 CD1 ILE A 5 9.643 6.760 2.844 1.00 41.10 C ATOM 0 H ILE A 5 11.128 2.696 0.856 1.00 75.42 H new ATOM 0 HA ILE A 5 9.188 4.608 0.549 1.00 70.13 H new ATOM 0 HB ILE A 5 10.796 4.533 2.418 1.00 41.40 H new ATOM 0 HG12 ILE A 5 11.576 7.125 2.018 1.00 11.51 H new ATOM 0 HG13 ILE A 5 10.298 6.990 0.827 1.00 11.51 H new ATOM 0 HG21 ILE A 5 13.093 5.372 2.123 1.00 1.32 H new ATOM 0 HG22 ILE A 5 12.797 3.910 1.153 1.00 1.32 H new ATOM 0 HG23 ILE A 5 12.815 5.508 0.371 1.00 1.32 H new ATOM 0 HD11 ILE A 5 9.427 7.822 2.956 1.00 41.10 H new ATOM 0 HD12 ILE A 5 8.729 6.230 2.575 1.00 41.10 H new ATOM 0 HD13 ILE A 5 10.027 6.367 3.785 1.00 41.10 H new ATOM 62 N PRO A 6 9.613 6.158 -1.358 1.00 1.13 N ATOM 63 CA PRO A 6 8.313 6.282 -0.691 1.00 31.21 C ATOM 64 C PRO A 6 7.458 5.030 -0.849 1.00 54.42 C ATOM 65 O PRO A 6 7.341 4.462 -1.936 1.00 14.21 O ATOM 66 CB PRO A 6 7.661 7.469 -1.402 1.00 10.22 C ATOM 67 CG PRO A 6 8.305 7.506 -2.745 1.00 51.13 C ATOM 68 CD PRO A 6 9.715 7.028 -2.541 1.00 34.24 C ATOM 0 HA PRO A 6 8.419 6.419 0.385 1.00 31.21 H new ATOM 0 HB2 PRO A 6 6.582 7.338 -1.484 1.00 10.22 H new ATOM 0 HB3 PRO A 6 7.829 8.398 -0.857 1.00 10.22 H new ATOM 0 HG2 PRO A 6 7.774 6.866 -3.450 1.00 51.13 H new ATOM 0 HG3 PRO A 6 8.291 8.515 -3.157 1.00 51.13 H new ATOM 0 HD2 PRO A 6 10.084 6.483 -3.410 1.00 34.24 H new ATOM 0 HD3 PRO A 6 10.400 7.859 -2.371 1.00 34.24 H new ATOM 73 N PRO A 7 6.845 4.586 0.257 1.00 23.22 N ATOM 74 CA PRO A 7 5.988 3.396 0.265 1.00 63.32 C ATOM 75 C PRO A 7 4.682 3.618 -0.488 1.00 14.23 C ATOM 76 O PRO A 7 3.949 4.568 -0.213 1.00 64.35 O ATOM 77 CB PRO A 7 5.716 3.165 1.754 1.00 11.21 C ATOM 78 CG PRO A 7 5.874 4.507 2.381 1.00 65.12 C ATOM 79 CD PRO A 7 6.940 5.211 1.587 1.00 41.01 C ATOM 0 HA PRO A 7 6.461 2.549 -0.232 1.00 63.32 H new ATOM 0 HB2 PRO A 7 4.714 2.768 1.916 1.00 11.21 H new ATOM 0 HB3 PRO A 7 6.417 2.445 2.177 1.00 11.21 H new ATOM 0 HG2 PRO A 7 4.937 5.063 2.355 1.00 65.12 H new ATOM 0 HG3 PRO A 7 6.162 4.417 3.428 1.00 65.12 H new ATOM 0 HD2 PRO A 7 6.762 6.285 1.540 1.00 41.01 H new ATOM 0 HD3 PRO A 7 7.927 5.071 2.027 1.00 41.01 H new ATOM 84 N ILE A 8 4.395 2.735 -1.439 1.00 23.11 N ATOM 85 CA ILE A 8 3.175 2.834 -2.231 1.00 21.40 C ATOM 86 C ILE A 8 2.285 1.613 -2.024 1.00 14.41 C ATOM 87 O ILE A 8 2.735 0.475 -2.156 1.00 10.43 O ATOM 88 CB ILE A 8 3.488 2.980 -3.731 1.00 41.51 C ATOM 89 CG1 ILE A 8 2.200 2.891 -4.553 1.00 75.41 C ATOM 90 CG2 ILE A 8 4.480 1.914 -4.172 1.00 31.44 C ATOM 91 CD1 ILE A 8 1.925 1.505 -5.095 1.00 32.43 C ATOM 0 H ILE A 8 4.991 1.943 -1.680 1.00 23.11 H new ATOM 0 HA ILE A 8 2.649 3.726 -1.890 1.00 21.40 H new ATOM 0 HB ILE A 8 3.938 3.958 -3.900 1.00 41.51 H new ATOM 0 HG12 ILE A 8 1.360 3.203 -3.933 1.00 75.41 H new ATOM 0 HG13 ILE A 8 2.260 3.593 -5.385 1.00 75.41 H new ATOM 0 HG21 ILE A 8 4.691 2.031 -5.235 1.00 31.44 H new ATOM 0 HG22 ILE A 8 5.405 2.020 -3.605 1.00 31.44 H new ATOM 0 HG23 ILE A 8 4.056 0.926 -3.993 1.00 31.44 H new ATOM 0 HD11 ILE A 8 0.997 1.515 -5.667 1.00 32.43 H new ATOM 0 HD12 ILE A 8 2.747 1.198 -5.742 1.00 32.43 H new ATOM 0 HD13 ILE A 8 1.833 0.802 -4.267 1.00 32.43 H new ATOM 102 N CYS A 9 1.019 1.857 -1.702 1.00 44.12 N ATOM 103 CA CYS A 9 0.064 0.778 -1.479 1.00 64.24 C ATOM 104 C CYS A 9 -1.052 0.818 -2.519 1.00 13.15 C ATOM 105 O CYS A 9 -1.482 1.890 -2.945 1.00 60.43 O ATOM 106 CB CYS A 9 -0.531 0.879 -0.073 1.00 22.33 C ATOM 107 SG CYS A 9 0.624 0.415 1.258 1.00 31.43 S ATOM 0 H CYS A 9 0.630 2.793 -1.590 1.00 44.12 H new ATOM 0 HA CYS A 9 0.594 -0.170 -1.575 1.00 64.24 H new ATOM 0 HB2 CYS A 9 -0.869 1.902 0.094 1.00 22.33 H new ATOM 0 HB3 CYS A 9 -1.411 0.239 -0.016 1.00 22.33 H new ATOM 111 N HIS A 10 -1.517 -0.360 -2.923 1.00 23.42 N ATOM 112 CA HIS A 10 -2.584 -0.463 -3.911 1.00 75.24 C ATOM 113 C HIS A 10 -3.822 -1.123 -3.310 1.00 62.22 C ATOM 114 O HIS A 10 -4.540 -1.855 -3.991 1.00 42.44 O ATOM 115 CB HIS A 10 -2.107 -1.259 -5.128 1.00 5.51 C ATOM 116 CG HIS A 10 -1.633 -2.640 -4.790 1.00 1.21 C ATOM 117 ND1 HIS A 10 -0.365 -2.905 -4.316 1.00 14.41 N ATOM 118 CD2 HIS A 10 -2.265 -3.834 -4.861 1.00 71.43 C ATOM 119 CE1 HIS A 10 -0.240 -4.204 -4.110 1.00 63.10 C ATOM 120 NE2 HIS A 10 -1.378 -4.790 -4.434 1.00 65.20 N ATOM 0 H HIS A 10 -1.171 -1.257 -2.581 1.00 23.42 H new ATOM 0 HA HIS A 10 -2.850 0.546 -4.227 1.00 75.24 H new ATOM 0 HB2 HIS A 10 -2.922 -1.329 -5.849 1.00 5.51 H new ATOM 0 HB3 HIS A 10 -1.298 -0.714 -5.614 1.00 5.51 H new ATOM 0 HD2 HIS A 10 -3.279 -4.003 -5.192 1.00 71.43 H new ATOM 0 HE1 HIS A 10 0.644 -4.702 -3.739 1.00 63.10 H new ATOM 0 HE2 HIS A 10 -1.567 -5.791 -4.376 1.00 65.20 H new HETATM 127 N DPN A 11 -4.063 -0.860 -2.030 1.00 63.25 N HETATM 128 CA DPN A 11 -5.213 -1.429 -1.338 1.00 44.41 C HETATM 129 C DPN A 11 -5.192 -1.060 0.143 1.00 13.55 C HETATM 130 O DPN A 11 -4.693 0.000 0.522 1.00 4.22 O HETATM 131 CB DPN A 11 -6.514 -0.939 -1.978 1.00 34.33 C HETATM 132 CG DPN A 11 -6.937 0.423 -1.512 1.00 61.21 C HETATM 133 CD1 DPN A 11 -6.054 1.490 -1.554 1.00 34.25 C HETATM 134 CD2 DPN A 11 -8.218 0.638 -1.030 1.00 11.21 C HETATM 135 CE1 DPN A 11 -6.441 2.746 -1.124 1.00 63.51 C HETATM 136 CE2 DPN A 11 -8.610 1.891 -0.598 1.00 32.01 C HETATM 137 CZ DPN A 11 -7.722 2.947 -0.647 1.00 33.10 C HETATM 0 HZ DPN A 11 -8.031 3.937 -0.310 1.00 33.10 H new HETATM 0 HE2 DPN A 11 -9.620 2.045 -0.219 1.00 32.01 H new HETATM 0 HE1 DPN A 11 -5.736 3.577 -1.161 1.00 63.51 H new HETATM 0 HD2 DPN A 11 -8.925 -0.191 -0.991 1.00 11.21 H new HETATM 0 HD1 DPN A 11 -5.042 1.338 -1.930 1.00 34.25 H new HETATM 0 HB3 DPN A 11 -6.392 -0.922 -3.061 1.00 34.33 H new HETATM 0 HB2 DPN A 11 -7.308 -1.652 -1.758 1.00 34.33 H new HETATM 0 HA DPN A 11 -5.159 -2.514 -1.426 1.00 44.41 H new HETATM 0 H DPN A 11 -3.383 -0.301 -1.515 1.00 63.25 H new HETATM 147 N MMO A 12 -5.737 -1.942 0.974 1.00 13.53 N HETATM 148 CA MMO A 12 -5.782 -1.710 2.413 1.00 74.51 C HETATM 149 C MMO A 12 -5.209 -2.902 3.174 1.00 14.00 C HETATM 150 O MMO A 12 -5.949 -3.774 3.629 1.00 21.23 O HETATM 151 CB MMO A 12 -7.220 -1.448 2.864 1.00 50.32 C HETATM 152 CG MMO A 12 -7.738 -0.072 2.478 1.00 53.13 C HETATM 153 CD MMO A 12 -8.893 0.359 3.368 1.00 75.12 C HETATM 154 NE MMO A 12 -9.461 1.637 2.947 1.00 50.00 N HETATM 155 CZ MMO A 12 -10.330 2.330 3.674 1.00 61.12 C HETATM 156 NH2 MMO A 12 -10.729 1.871 4.852 1.00 73.22 N HETATM 157 NH1 MMO A 12 -10.803 3.486 3.222 1.00 24.21 N HETATM 158 CN MMO A 12 -6.311 -3.182 0.429 1.00 44.33 C HETATM 0 HH22 MMO A 12 -11.396 2.405 5.408 1.00 73.22 H new HETATM 0 HH21 MMO A 12 -10.368 0.983 5.202 1.00 73.22 H new HETATM 0 HH11 MMO A 12 -11.453 3.878 3.904 1.00 24.21 H new HETATM 0 HCG2 MMO A 12 -6.930 0.656 2.551 1.00 53.13 H new HETATM 0 HCG1 MMO A 12 -8.064 -0.083 1.438 1.00 53.13 H new HETATM 0 HCD2 MMO A 12 -9.669 -0.406 3.350 1.00 75.12 H new HETATM 0 HCD1 MMO A 12 -8.547 0.438 4.398 1.00 75.12 H new HETATM 0 HCB2 MMO A 12 -7.872 -2.207 2.431 1.00 50.32 H new HETATM 0 HCB1 MMO A 12 -7.278 -1.558 3.947 1.00 50.32 H new HETATM 0 HE MMO A 12 -9.175 2.018 2.045 1.00 50.00 H new HETATM 0 HC3 MMO A 12 -5.795 -4.041 0.858 1.00 44.33 H new HETATM 0 HC2 MMO A 12 -7.371 -3.233 0.679 1.00 44.33 H new HETATM 0 HC1 MMO A 12 -6.193 -3.192 -0.655 1.00 44.33 H new HETATM 0 HA MMO A 12 -5.173 -0.833 2.633 1.00 74.51 H new HETATM 174 N E9M A 13 -3.887 -2.934 3.303 1.00 4.44 N HETATM 175 CA E9M A 13 -3.040 -1.884 2.749 1.00 24.40 C HETATM 176 CG E9M A 13 -3.883 -0.626 4.777 1.00 54.13 C HETATM 177 CD1 E9M A 13 -4.224 -1.448 5.814 1.00 65.12 C HETATM 178 CD2 E9M A 13 -4.822 0.456 4.796 1.00 73.30 C HETATM 179 CE2 E9M A 13 -5.701 0.226 5.872 1.00 34.24 C HETATM 180 C E9M A 13 -1.729 -2.462 2.228 1.00 13.54 C HETATM 181 O E9M A 13 -0.653 -2.128 2.721 1.00 63.21 O HETATM 182 CB E9M A 13 -2.755 -0.818 3.810 1.00 32.52 C HETATM 183 CE3 E9M A 13 -5.004 1.597 4.010 1.00 34.51 C HETATM 184 NE1 E9M A 13 -5.315 -0.941 6.476 1.00 35.33 N HETATM 185 CZ3 E9M A 13 -6.040 2.457 4.316 1.00 71.24 C HETATM 186 CZ2 E9M A 13 -6.746 1.095 6.178 1.00 24.51 C HETATM 187 CH2 E9M A 13 -6.899 2.203 5.392 1.00 44.32 C HETATM 188 CN2 E9M A 13 -3.265 -4.053 4.024 1.00 24.31 C ATOM 201 N ARG A 14 -1.828 -3.331 1.226 1.00 42.14 N ATOM 202 CA ARG A 14 -0.649 -3.955 0.637 1.00 51.40 C ATOM 203 C ARG A 14 0.227 -2.916 -0.055 1.00 60.44 C ATOM 204 O ARG A 14 -0.197 -2.269 -1.013 1.00 22.34 O ATOM 205 CB ARG A 14 -1.064 -5.035 -0.362 1.00 2.02 C ATOM 206 CG ARG A 14 -1.597 -6.300 0.292 1.00 3.54 C ATOM 207 CD ARG A 14 -0.473 -7.265 0.636 1.00 41.22 C ATOM 208 NE ARG A 14 -0.967 -8.460 1.314 1.00 32.33 N ATOM 209 CZ ARG A 14 -0.185 -9.466 1.694 1.00 43.41 C ATOM 210 NH1 ARG A 14 1.120 -9.418 1.464 1.00 21.53 N ATOM 211 NH2 ARG A 14 -0.709 -10.520 2.305 1.00 22.21 N ATOM 0 H ARG A 14 -2.712 -3.618 0.806 1.00 42.14 H new ATOM 0 HA ARG A 14 -0.072 -4.414 1.440 1.00 51.40 H new ATOM 0 HB2 ARG A 14 -1.828 -4.630 -1.025 1.00 2.02 H new ATOM 0 HB3 ARG A 14 -0.206 -5.292 -0.984 1.00 2.02 H new ATOM 0 HG2 ARG A 14 -2.145 -6.040 1.198 1.00 3.54 H new ATOM 0 HG3 ARG A 14 -2.304 -6.788 -0.379 1.00 3.54 H new ATOM 0 HD2 ARG A 14 0.048 -7.555 -0.276 1.00 41.22 H new ATOM 0 HD3 ARG A 14 0.255 -6.762 1.272 1.00 41.22 H new ATOM 0 HE ARG A 14 -1.966 -8.527 1.507 1.00 32.33 H new ATOM 0 HH11 ARG A 14 1.526 -8.608 0.995 1.00 21.53 H new ATOM 0 HH12 ARG A 14 1.718 -10.191 1.756 1.00 21.53 H new ATOM 0 HH21 ARG A 14 -1.712 -10.559 2.484 1.00 22.21 H new ATOM 0 HH22 ARG A 14 -0.109 -11.291 2.596 1.00 22.21 H new TER 222 ARG A 14