USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 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+ -148:sc= -0.0157 (180deg=-0.301) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.882 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -2.46 K(o=-2.5,f=-3.8) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.709 -2.736 1.232 1.00 70.44 N ATOM 2 CA CYS A 1 1.749 -1.737 1.023 1.00 45.05 C ATOM 3 C CYS A 1 3.137 -2.350 1.189 1.00 53.12 C ATOM 4 O CYS A 1 3.331 -3.269 1.986 1.00 54.03 O ATOM 5 CB CYS A 1 1.574 -0.575 2.004 1.00 1.23 C ATOM 6 SG CYS A 1 -0.090 0.167 1.987 1.00 43.45 S ATOM 0 H3 CYS A 1 -0.111 -2.514 0.633 1.00 70.44 H new ATOM 0 HA CYS A 1 1.656 -1.362 0.004 1.00 45.05 H new ATOM 0 HB2 CYS A 1 1.793 -0.928 3.012 1.00 1.23 H new ATOM 0 HB3 CYS A 1 2.307 0.197 1.771 1.00 1.23 H new ATOM 10 N THR A 2 4.098 -1.838 0.428 1.00 72.01 N ATOM 11 CA THR A 2 5.467 -2.335 0.489 1.00 71.03 C ATOM 12 C THR A 2 6.354 -1.407 1.309 1.00 62.03 C ATOM 13 O THR A 2 5.879 -0.430 1.888 1.00 12.34 O ATOM 14 CB THR A 2 6.070 -2.492 -0.919 1.00 72.14 C ATOM 15 OG1 THR A 2 5.901 -1.279 -1.662 1.00 70.31 O ATOM 16 CG2 THR A 2 5.415 -3.644 -1.665 1.00 51.42 C ATOM 0 H THR A 2 3.954 -1.079 -0.238 1.00 72.01 H new ATOM 0 HA THR A 2 5.427 -3.312 0.970 1.00 71.03 H new ATOM 0 HB THR A 2 7.133 -2.708 -0.812 1.00 72.14 H new ATOM 0 HG1 THR A 2 6.289 -1.386 -2.556 1.00 70.31 H new ATOM 0 HG21 THR A 2 5.858 -3.734 -2.657 1.00 51.42 H new ATOM 0 HG22 THR A 2 5.571 -4.571 -1.112 1.00 51.42 H new ATOM 0 HG23 THR A 2 4.346 -3.454 -1.761 1.00 51.42 H new ATOM 24 N ALA A 3 7.645 -1.715 1.353 1.00 63.53 N ATOM 25 CA ALA A 3 8.600 -0.906 2.101 1.00 13.11 C ATOM 26 C ALA A 3 9.330 0.069 1.183 1.00 24.51 C ATOM 27 O ALA A 3 10.396 0.580 1.527 1.00 41.24 O ATOM 28 CB ALA A 3 9.596 -1.799 2.825 1.00 40.15 C ATOM 0 H ALA A 3 8.055 -2.520 0.879 1.00 63.53 H new ATOM 0 HA ALA A 3 8.047 -0.325 2.839 1.00 13.11 H new ATOM 0 HB1 ALA A 3 10.303 -1.181 3.379 1.00 40.15 H new ATOM 0 HB2 ALA A 3 9.064 -2.451 3.517 1.00 40.15 H new ATOM 0 HB3 ALA A 3 10.136 -2.405 2.098 1.00 40.15 H new ATOM 34 N SER A 4 8.751 0.321 0.014 1.00 42.12 N ATOM 35 CA SER A 4 9.350 1.232 -0.955 1.00 53.30 C ATOM 36 C SER A 4 9.596 2.602 -0.333 1.00 70.34 C ATOM 37 O SER A 4 9.011 2.944 0.696 1.00 61.10 O ATOM 38 CB SER A 4 8.446 1.372 -2.181 1.00 54.51 C ATOM 39 OG SER A 4 9.161 1.902 -3.285 1.00 2.22 O ATOM 0 H SER A 4 7.868 -0.092 -0.286 1.00 42.12 H new ATOM 0 HA SER A 4 10.309 0.815 -1.264 1.00 53.30 H new ATOM 0 HB2 SER A 4 8.033 0.399 -2.445 1.00 54.51 H new ATOM 0 HB3 SER A 4 7.604 2.022 -1.943 1.00 54.51 H new ATOM 0 HG SER A 4 8.561 1.980 -4.056 1.00 2.22 H new ATOM 44 N ILE A 5 10.467 3.384 -0.963 1.00 25.23 N ATOM 45 CA ILE A 5 10.792 4.718 -0.472 1.00 11.45 C ATOM 46 C ILE A 5 10.639 5.761 -1.574 1.00 63.33 C ATOM 47 O ILE A 5 11.478 5.884 -2.467 1.00 34.11 O ATOM 48 CB ILE A 5 12.226 4.779 0.083 1.00 64.11 C ATOM 49 CG1 ILE A 5 12.590 6.219 0.458 1.00 32.14 C ATOM 50 CG2 ILE A 5 13.213 4.227 -0.934 1.00 54.33 C ATOM 51 CD1 ILE A 5 11.642 6.838 1.461 1.00 71.30 C ATOM 0 H ILE A 5 10.960 3.117 -1.815 1.00 25.23 H new ATOM 0 HA ILE A 5 10.091 4.938 0.333 1.00 11.45 H new ATOM 0 HB ILE A 5 12.278 4.164 0.981 1.00 64.11 H new ATOM 0 HG12 ILE A 5 13.600 6.236 0.866 1.00 32.14 H new ATOM 0 HG13 ILE A 5 12.601 6.830 -0.445 1.00 32.14 H new ATOM 0 HG21 ILE A 5 14.222 4.277 -0.526 1.00 54.33 H new ATOM 0 HG22 ILE A 5 12.963 3.190 -1.157 1.00 54.33 H new ATOM 0 HG23 ILE A 5 13.162 4.818 -1.849 1.00 54.33 H new ATOM 0 HD11 ILE A 5 11.960 7.857 1.681 1.00 71.30 H new ATOM 0 HD12 ILE A 5 10.634 6.853 1.047 1.00 71.30 H new ATOM 0 HD13 ILE A 5 11.649 6.250 2.379 1.00 71.30 H new ATOM 62 N PRO A 6 9.544 6.532 -1.511 1.00 44.23 N ATOM 63 CA PRO A 6 8.539 6.395 -0.452 1.00 32.03 C ATOM 64 C PRO A 6 7.740 5.102 -0.577 1.00 72.21 C ATOM 65 O PRO A 6 7.796 4.404 -1.590 1.00 1.22 O ATOM 66 CB PRO A 6 7.630 7.608 -0.668 1.00 24.11 C ATOM 67 CG PRO A 6 7.785 7.946 -2.109 1.00 53.12 C ATOM 68 CD PRO A 6 9.203 7.598 -2.468 1.00 4.13 C ATOM 0 HA PRO A 6 8.992 6.355 0.539 1.00 32.03 H new ATOM 0 HB2 PRO A 6 6.593 7.374 -0.426 1.00 24.11 H new ATOM 0 HB3 PRO A 6 7.925 8.442 -0.032 1.00 24.11 H new ATOM 0 HG2 PRO A 6 7.079 7.383 -2.720 1.00 53.12 H new ATOM 0 HG3 PRO A 6 7.587 9.003 -2.285 1.00 53.12 H new ATOM 0 HD2 PRO A 6 9.284 7.254 -3.499 1.00 4.13 H new ATOM 0 HD3 PRO A 6 9.866 8.457 -2.366 1.00 4.13 H new ATOM 73 N PRO A 7 6.977 4.774 0.477 1.00 12.13 N ATOM 74 CA PRO A 7 6.151 3.563 0.510 1.00 74.45 C ATOM 75 C PRO A 7 4.966 3.645 -0.448 1.00 64.51 C ATOM 76 O PRO A 7 4.455 4.729 -0.728 1.00 24.24 O ATOM 77 CB PRO A 7 5.664 3.504 1.958 1.00 64.11 C ATOM 78 CG PRO A 7 5.703 4.918 2.428 1.00 25.04 C ATOM 79 CD PRO A 7 6.862 5.560 1.717 1.00 33.43 C ATOM 0 HA PRO A 7 6.709 2.680 0.198 1.00 74.45 H new ATOM 0 HB2 PRO A 7 4.656 3.094 2.020 1.00 64.11 H new ATOM 0 HB3 PRO A 7 6.306 2.867 2.566 1.00 64.11 H new ATOM 0 HG2 PRO A 7 4.770 5.432 2.196 1.00 25.04 H new ATOM 0 HG3 PRO A 7 5.833 4.966 3.509 1.00 25.04 H new ATOM 0 HD2 PRO A 7 6.673 6.613 1.509 1.00 33.43 H new ATOM 0 HD3 PRO A 7 7.775 5.511 2.310 1.00 33.43 H new ATOM 84 N ILE A 8 4.535 2.490 -0.948 1.00 25.01 N ATOM 85 CA ILE A 8 3.410 2.432 -1.872 1.00 42.31 C ATOM 86 C ILE A 8 2.260 1.618 -1.287 1.00 51.31 C ATOM 87 O ILE A 8 2.471 0.726 -0.465 1.00 2.25 O ATOM 88 CB ILE A 8 3.822 1.819 -3.223 1.00 65.45 C ATOM 89 CG1 ILE A 8 3.645 0.300 -3.194 1.00 33.44 C ATOM 90 CG2 ILE A 8 5.262 2.184 -3.552 1.00 13.24 C ATOM 91 CD1 ILE A 8 4.264 -0.404 -4.381 1.00 44.42 C ATOM 0 H ILE A 8 4.948 1.584 -0.728 1.00 25.01 H new ATOM 0 HA ILE A 8 3.081 3.459 -2.033 1.00 42.31 H new ATOM 0 HB ILE A 8 3.177 2.226 -4.002 1.00 65.45 H new ATOM 0 HG12 ILE A 8 4.088 -0.092 -2.278 1.00 33.44 H new ATOM 0 HG13 ILE A 8 2.581 0.067 -3.158 1.00 33.44 H new ATOM 0 HG21 ILE A 8 5.539 1.744 -4.510 1.00 13.24 H new ATOM 0 HG22 ILE A 8 5.358 3.268 -3.610 1.00 13.24 H new ATOM 0 HG23 ILE A 8 5.921 1.802 -2.773 1.00 13.24 H new ATOM 0 HD11 ILE A 8 4.100 -1.478 -4.293 1.00 44.42 H new ATOM 0 HD12 ILE A 8 3.804 -0.040 -5.300 1.00 44.42 H new ATOM 0 HD13 ILE A 8 5.335 -0.202 -4.406 1.00 44.42 H new ATOM 102 N CYS A 9 1.043 1.931 -1.717 1.00 43.41 N ATOM 103 CA CYS A 9 -0.143 1.230 -1.239 1.00 34.33 C ATOM 104 C CYS A 9 -1.132 0.994 -2.375 1.00 75.14 C ATOM 105 O CYS A 9 -1.762 1.931 -2.868 1.00 51.30 O ATOM 106 CB CYS A 9 -0.815 2.026 -0.120 1.00 25.04 C ATOM 107 SG CYS A 9 0.193 2.184 1.390 1.00 53.40 S ATOM 0 H CYS A 9 0.852 2.667 -2.397 1.00 43.41 H new ATOM 0 HA CYS A 9 0.171 0.262 -0.849 1.00 34.33 H new ATOM 0 HB2 CYS A 9 -1.053 3.023 -0.491 1.00 25.04 H new ATOM 0 HB3 CYS A 9 -1.760 1.546 0.135 1.00 25.04 H new ATOM 111 N HIS A 10 -1.263 -0.262 -2.788 1.00 72.01 N ATOM 112 CA HIS A 10 -2.177 -0.622 -3.868 1.00 5.33 C ATOM 113 C HIS A 10 -3.422 -1.312 -3.318 1.00 60.33 C ATOM 114 O HIS A 10 -4.003 -2.180 -3.971 1.00 64.53 O ATOM 115 CB HIS A 10 -1.477 -1.533 -4.876 1.00 10.23 C ATOM 116 CG HIS A 10 -1.080 -2.861 -4.307 1.00 11.42 C ATOM 117 ND1 HIS A 10 -1.881 -3.982 -4.387 1.00 24.03 N ATOM 118 CD2 HIS A 10 0.039 -3.245 -3.650 1.00 40.32 C ATOM 119 CE1 HIS A 10 -1.270 -4.997 -3.801 1.00 13.34 C ATOM 120 NE2 HIS A 10 -0.103 -4.576 -3.346 1.00 13.41 N ATOM 0 H HIS A 10 -0.748 -1.048 -2.392 1.00 72.01 H new ATOM 0 HA HIS A 10 -2.484 0.295 -4.372 1.00 5.33 H new ATOM 0 HB2 HIS A 10 -2.138 -1.695 -5.728 1.00 10.23 H new ATOM 0 HB3 HIS A 10 -0.588 -1.028 -5.254 1.00 10.23 H new ATOM 0 HD1 HIS A 10 -2.800 -4.021 -4.829 1.00 24.03 H new ATOM 0 HD2 HIS A 10 0.886 -2.620 -3.409 1.00 40.32 H new ATOM 0 HE1 HIS A 10 -1.659 -6.000 -3.710 1.00 13.34 H new HETATM 127 N DPN A 11 -3.826 -0.921 -2.114 1.00 32.14 N HETATM 128 CA DPN A 11 -5.003 -1.502 -1.477 1.00 31.44 C HETATM 129 C DPN A 11 -5.132 -1.023 -0.034 1.00 1.01 C HETATM 130 O DPN A 11 -4.632 0.044 0.323 1.00 13.15 O HETATM 131 CB DPN A 11 -6.265 -1.141 -2.263 1.00 4.43 C HETATM 132 CG DPN A 11 -6.229 0.240 -2.852 1.00 54.20 C HETATM 133 CD1 DPN A 11 -6.268 0.423 -4.224 1.00 35.22 C HETATM 134 CD2 DPN A 11 -6.158 1.355 -2.033 1.00 2.40 C HETATM 135 CE1 DPN A 11 -6.236 1.692 -4.771 1.00 0.30 C HETATM 136 CE2 DPN A 11 -6.125 2.627 -2.573 1.00 3.02 C HETATM 137 CZ DPN A 11 -6.165 2.795 -3.943 1.00 2.10 C HETATM 0 HZ DPN A 11 -6.141 3.797 -4.371 1.00 2.10 H new HETATM 0 HE2 DPN A 11 -6.067 3.496 -1.918 1.00 3.02 H new HETATM 0 HE1 DPN A 11 -6.267 1.822 -5.853 1.00 0.30 H new HETATM 0 HD2 DPN A 11 -6.128 1.228 -0.951 1.00 2.40 H new HETATM 0 HD1 DPN A 11 -6.325 -0.445 -4.881 1.00 35.22 H new HETATM 0 HB3 DPN A 11 -6.404 -1.866 -3.065 1.00 4.43 H new HETATM 0 HB2 DPN A 11 -7.130 -1.224 -1.605 1.00 4.43 H new HETATM 0 HA DPN A 11 -4.886 -2.586 -1.472 1.00 31.44 H new HETATM 0 H DPN A 11 -3.223 -0.287 -1.590 1.00 32.14 H new HETATM 147 N MMO A 12 -5.806 -1.819 0.789 1.00 25.22 N HETATM 148 CA MMO A 12 -6.002 -1.478 2.193 1.00 50.53 C HETATM 149 C MMO A 12 -5.783 -2.696 3.085 1.00 13.24 C HETATM 150 O MMO A 12 -6.738 -3.334 3.526 1.00 52.32 O HETATM 151 CB MMO A 12 -7.407 -0.917 2.412 1.00 13.42 C HETATM 152 CG MMO A 12 -7.569 0.522 1.951 1.00 43.43 C HETATM 153 CD MMO A 12 -8.906 1.100 2.386 1.00 41.22 C HETATM 154 NE MMO A 12 -10.026 0.254 1.979 1.00 43.43 N HETATM 155 CZ MMO A 12 -11.293 0.522 2.271 1.00 2.23 C HETATM 156 NH2 MMO A 12 -11.602 1.607 2.967 1.00 45.21 N HETATM 157 NH1 MMO A 12 -12.257 -0.296 1.867 1.00 62.14 N HETATM 158 CN MMO A 12 -6.368 -3.075 0.272 1.00 54.02 C HETATM 0 HH22 MMO A 12 -12.577 1.810 3.190 1.00 45.21 H new HETATM 0 HH21 MMO A 12 -10.865 2.239 3.280 1.00 45.21 H new HETATM 0 HH11 MMO A 12 -13.160 0.062 2.178 1.00 62.14 H new HETATM 0 HCG2 MMO A 12 -6.760 1.129 2.358 1.00 43.43 H new HETATM 0 HCG1 MMO A 12 -7.488 0.568 0.865 1.00 43.43 H new HETATM 0 HCD2 MMO A 12 -8.915 1.217 3.470 1.00 41.22 H new HETATM 0 HCD1 MMO A 12 -9.028 2.094 1.957 1.00 41.22 H new HETATM 0 HCB2 MMO A 12 -8.125 -1.542 1.881 1.00 13.42 H new HETATM 0 HCB1 MMO A 12 -7.652 -0.979 3.472 1.00 13.42 H new HETATM 0 HE MMO A 12 -9.823 -0.589 1.441 1.00 43.43 H new HETATM 0 HC3 MMO A 12 -5.941 -3.916 0.818 1.00 54.02 H new HETATM 0 HC2 MMO A 12 -7.450 -3.070 0.402 1.00 54.02 H new HETATM 0 HC1 MMO A 12 -6.130 -3.171 -0.787 1.00 54.02 H new HETATM 0 HA MMO A 12 -5.269 -0.717 2.462 1.00 50.53 H new HETATM 174 N E9M A 13 -4.519 -3.012 3.345 1.00 33.44 N HETATM 175 CA E9M A 13 -3.410 -2.234 2.806 1.00 22.14 C HETATM 176 CG E9M A 13 -4.048 -0.672 4.692 1.00 42.43 C HETATM 177 CD1 E9M A 13 -4.628 -1.299 5.757 1.00 20.31 C HETATM 178 CD2 E9M A 13 -4.708 0.592 4.559 1.00 12.11 C HETATM 179 CE2 E9M A 13 -5.678 0.663 5.578 1.00 3.13 C HETATM 180 C E9M A 13 -2.250 -3.142 2.413 1.00 71.52 C HETATM 181 O E9M A 13 -1.467 -3.568 3.263 1.00 53.24 O HETATM 182 CB E9M A 13 -2.941 -1.200 3.831 1.00 24.22 C HETATM 183 CE3 E9M A 13 -4.573 1.669 3.681 1.00 33.05 C HETATM 184 NE1 E9M A 13 -5.609 -0.502 6.295 1.00 72.12 N HETATM 185 CZ3 E9M A 13 -5.397 2.767 3.842 1.00 73.12 C HETATM 186 CZ2 E9M A 13 -6.508 1.770 5.739 1.00 34.14 C HETATM 187 CH2 E9M A 13 -6.354 2.810 4.865 1.00 51.43 C HETATM 188 CN2 E9M A 13 -4.233 -4.175 4.197 1.00 10.33 C ATOM 201 N ARG A 14 -2.143 -3.432 1.120 1.00 10.55 N ATOM 202 CA ARG A 14 -1.079 -4.290 0.615 1.00 2.22 C ATOM 203 C ARG A 14 0.159 -3.470 0.263 1.00 12.43 C ATOM 204 O ARG A 14 0.689 -3.571 -0.843 1.00 33.32 O ATOM 205 CB ARG A 14 -1.558 -5.064 -0.614 1.00 42.12 C ATOM 206 CG ARG A 14 -2.549 -6.169 -0.291 1.00 0.44 C ATOM 207 CD ARG A 14 -2.503 -7.281 -1.327 1.00 1.23 C ATOM 208 NE ARG A 14 -1.180 -7.890 -1.416 1.00 20.33 N ATOM 209 CZ ARG A 14 -0.674 -8.691 -0.482 1.00 41.15 C ATOM 210 NH1 ARG A 14 -1.379 -8.977 0.603 1.00 4.31 N ATOM 211 NH2 ARG A 14 0.538 -9.207 -0.636 1.00 42.04 N ATOM 0 H ARG A 14 -2.781 -3.085 0.404 1.00 10.55 H new ATOM 0 HA ARG A 14 -0.814 -4.998 1.400 1.00 2.22 H new ATOM 0 HB2 ARG A 14 -2.019 -4.367 -1.314 1.00 42.12 H new ATOM 0 HB3 ARG A 14 -0.695 -5.498 -1.118 1.00 42.12 H new ATOM 0 HG2 ARG A 14 -2.329 -6.579 0.694 1.00 0.44 H new ATOM 0 HG3 ARG A 14 -3.556 -5.754 -0.246 1.00 0.44 H new ATOM 0 HD2 ARG A 14 -3.237 -8.045 -1.072 1.00 1.23 H new ATOM 0 HD3 ARG A 14 -2.784 -6.881 -2.301 1.00 1.23 H new ATOM 0 HE ARG A 14 -0.612 -7.691 -2.239 1.00 20.33 H new ATOM 0 HH11 ARG A 14 -2.312 -8.583 0.724 1.00 4.31 H new ATOM 0 HH12 ARG A 14 -0.989 -9.591 1.318 1.00 4.31 H new ATOM 0 HH21 ARG A 14 1.082 -8.990 -1.471 1.00 42.04 H new ATOM 0 HH22 ARG A 14 0.926 -9.821 0.080 1.00 42.04 H new TER 222 ARG A 14