USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, 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 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 141:sc= -0.415 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.368 4.023 -2.046 1.00 12.00 N ATOM 2 CA CYS A 1 1.357 3.895 -1.004 1.00 20.31 C ATOM 3 C CYS A 1 0.040 3.388 -1.583 1.00 4.44 C ATOM 4 O CYS A 1 -0.434 3.884 -2.607 1.00 63.32 O ATOM 5 CB CYS A 1 1.138 5.241 -0.310 1.00 21.02 C ATOM 6 SG CYS A 1 2.464 5.704 0.849 1.00 5.23 S ATOM 0 H3 CYS A 1 3.255 4.369 -1.628 1.00 12.00 H new ATOM 0 HA CYS A 1 1.714 3.170 -0.272 1.00 20.31 H new ATOM 0 HB2 CYS A 1 1.046 6.018 -1.069 1.00 21.02 H new ATOM 0 HB3 CYS A 1 0.192 5.209 0.231 1.00 21.02 H new ATOM 10 N THR A 2 -0.550 2.398 -0.921 1.00 1.12 N ATOM 11 CA THR A 2 -1.813 1.823 -1.370 1.00 54.31 C ATOM 12 C THR A 2 -2.991 2.419 -0.607 1.00 71.41 C ATOM 13 O THR A 2 -2.835 2.901 0.516 1.00 62.32 O ATOM 14 CB THR A 2 -1.825 0.293 -1.197 1.00 54.21 C ATOM 15 OG1 THR A 2 -1.605 -0.047 0.177 1.00 64.23 O ATOM 16 CG2 THR A 2 -0.757 -0.358 -2.062 1.00 34.33 C ATOM 0 H THR A 2 -0.174 1.977 -0.072 1.00 1.12 H new ATOM 0 HA THR A 2 -1.911 2.063 -2.429 1.00 54.31 H new ATOM 0 HB THR A 2 -2.801 -0.078 -1.511 1.00 54.21 H new ATOM 0 HG1 THR A 2 -2.171 -0.809 0.420 1.00 64.23 H new ATOM 0 HG21 THR A 2 -0.785 -1.439 -1.923 1.00 34.33 H new ATOM 0 HG22 THR A 2 -0.944 -0.122 -3.110 1.00 34.33 H new ATOM 0 HG23 THR A 2 0.224 0.020 -1.774 1.00 34.33 H new ATOM 24 N HIS A 3 -4.167 2.383 -1.222 1.00 21.35 N ATOM 25 CA HIS A 3 -5.372 2.920 -0.599 1.00 33.14 C ATOM 26 C HIS A 3 -6.591 2.075 -0.957 1.00 61.41 C ATOM 27 O HIS A 3 -6.938 1.930 -2.130 1.00 72.21 O ATOM 28 CB HIS A 3 -5.597 4.368 -1.036 1.00 13.24 C ATOM 29 CG HIS A 3 -4.832 5.365 -0.221 1.00 20.23 C ATOM 30 ND1 HIS A 3 -3.502 5.654 -0.440 1.00 34.34 N ATOM 31 CD2 HIS A 3 -5.217 6.141 0.819 1.00 11.31 C ATOM 32 CE1 HIS A 3 -3.102 6.564 0.429 1.00 1.50 C ATOM 33 NE2 HIS A 3 -4.124 6.879 1.203 1.00 63.21 N ATOM 0 H HIS A 3 -4.313 1.988 -2.151 1.00 21.35 H new ATOM 0 HA HIS A 3 -5.235 2.891 0.482 1.00 33.14 H new ATOM 0 HB2 HIS A 3 -5.312 4.471 -2.083 1.00 13.24 H new ATOM 0 HB3 HIS A 3 -6.661 4.597 -0.971 1.00 13.24 H new ATOM 0 HD2 HIS A 3 -6.200 6.174 1.264 1.00 11.31 H new ATOM 0 HE1 HIS A 3 -2.108 6.980 0.495 1.00 1.50 H new ATOM 0 HE2 HIS A 3 -4.105 7.560 1.963 1.00 63.21 H new HETATM 40 N DPN A 4 -7.237 1.515 0.061 1.00 53.53 N HETATM 41 CA DPN A 4 -8.417 0.684 -0.145 1.00 75.14 C HETATM 42 C DPN A 4 -8.323 -0.603 0.669 1.00 44.14 C HETATM 43 O DPN A 4 -9.019 -0.768 1.673 1.00 33.14 O HETATM 44 CB DPN A 4 -9.682 1.451 0.237 1.00 54.31 C HETATM 45 CG DPN A 4 -9.751 2.829 -0.361 1.00 64.02 C HETATM 46 CD1 DPN A 4 -9.976 2.997 -1.719 1.00 51.00 C HETATM 47 CD2 DPN A 4 -9.594 3.953 0.433 1.00 12.34 C HETATM 48 CE1 DPN A 4 -10.041 4.262 -2.271 1.00 61.21 C HETATM 49 CE2 DPN A 4 -9.655 5.220 -0.116 1.00 4.05 C HETATM 50 CZ DPN A 4 -9.881 5.373 -1.470 1.00 11.43 C HETATM 0 HZ DPN A 4 -9.933 6.371 -1.905 1.00 11.43 H new HETATM 0 HE2 DPN A 4 -9.525 6.097 0.518 1.00 4.05 H new HETATM 0 HE1 DPN A 4 -10.219 4.382 -3.340 1.00 61.21 H new HETATM 0 HD2 DPN A 4 -9.420 3.837 1.503 1.00 12.34 H new HETATM 0 HD1 DPN A 4 -10.103 2.123 -2.357 1.00 51.00 H new HETATM 0 HB3 DPN A 4 -10.554 0.881 -0.083 1.00 54.31 H new HETATM 0 HB2 DPN A 4 -9.735 1.532 1.323 1.00 54.31 H new HETATM 0 HA DPN A 4 -8.466 0.423 -1.202 1.00 75.14 H new HETATM 0 H DPN A 4 -6.494 1.200 0.685 1.00 53.53 H new HETATM 60 N MMO A 5 -7.460 -1.514 0.231 1.00 24.41 N HETATM 61 CA MMO A 5 -7.277 -2.786 0.919 1.00 22.33 C HETATM 62 C MMO A 5 -5.862 -2.903 1.477 1.00 15.14 C HETATM 63 O MMO A 5 -4.890 -2.976 0.723 1.00 52.05 O HETATM 64 CB MMO A 5 -7.557 -3.951 -0.033 1.00 71.24 C HETATM 65 CG MMO A 5 -8.925 -3.879 -0.694 1.00 34.42 C HETATM 66 CD MMO A 5 -9.276 -5.186 -1.389 1.00 65.45 C HETATM 67 NE MMO A 5 -10.607 -5.146 -1.988 1.00 0.20 N HETATM 68 CZ MMO A 5 -11.212 -6.209 -2.506 1.00 73.43 C HETATM 69 NH2 MMO A 5 -10.606 -7.389 -2.498 1.00 22.54 N HETATM 70 NH1 MMO A 5 -12.424 -6.095 -3.033 1.00 62.11 N HETATM 71 CN MMO A 5 -6.674 -1.230 -0.978 1.00 14.11 C HETATM 0 HH22 MMO A 5 -11.072 -8.204 -2.896 1.00 22.54 H new HETATM 0 HH21 MMO A 5 -9.674 -7.481 -2.094 1.00 22.54 H new HETATM 0 HH11 MMO A 5 -12.731 -7.004 -3.380 1.00 62.11 H new HETATM 0 HCG2 MMO A 5 -9.682 -3.650 0.056 1.00 34.42 H new HETATM 0 HCG1 MMO A 5 -8.938 -3.065 -1.419 1.00 34.42 H new HETATM 0 HCD2 MMO A 5 -8.537 -5.396 -2.162 1.00 65.45 H new HETATM 0 HCD1 MMO A 5 -9.226 -6.004 -0.670 1.00 65.45 H new HETATM 0 HCB2 MMO A 5 -6.789 -3.970 -0.806 1.00 71.24 H new HETATM 0 HCB1 MMO A 5 -7.478 -4.888 0.519 1.00 71.24 H new HETATM 0 HE MMO A 5 -11.099 -4.253 -2.010 1.00 0.20 H new HETATM 0 HC3 MMO A 5 -5.612 -1.255 -0.736 1.00 14.11 H new HETATM 0 HC2 MMO A 5 -6.891 -1.981 -1.738 1.00 14.11 H new HETATM 0 HC1 MMO A 5 -6.936 -0.243 -1.359 1.00 14.11 H new HETATM 0 HA MMO A 5 -7.982 -2.825 1.749 1.00 22.33 H new ATOM 87 N TRP A 6 -5.752 -2.917 2.800 1.00 55.05 N ATOM 88 CA TRP A 6 -4.455 -3.023 3.458 1.00 63.54 C ATOM 89 C TRP A 6 -3.526 -1.899 3.017 1.00 40.41 C ATOM 90 O TRP A 6 -2.536 -2.116 2.318 1.00 51.13 O ATOM 91 CB TRP A 6 -3.815 -4.378 3.154 1.00 24.04 C ATOM 92 CG TRP A 6 -4.344 -5.491 4.010 1.00 23.11 C ATOM 93 CD1 TRP A 6 -4.003 -5.762 5.303 1.00 55.34 C ATOM 94 CD2 TRP A 6 -5.305 -6.482 3.628 1.00 54.13 C ATOM 95 NE1 TRP A 6 -4.695 -6.860 5.751 1.00 52.03 N ATOM 96 CE2 TRP A 6 -5.500 -7.320 4.744 1.00 21.14 C ATOM 97 CE3 TRP A 6 -6.019 -6.741 2.458 1.00 25.35 C ATOM 98 CZ2 TRP A 6 -6.380 -8.399 4.717 1.00 34.22 C ATOM 99 CZ3 TRP A 6 -6.893 -7.812 2.433 1.00 54.10 C ATOM 100 CH2 TRP A 6 -7.066 -8.629 3.557 1.00 72.50 C ATOM 0 H TRP A 6 -6.545 -2.856 3.438 1.00 55.05 H new ATOM 0 HA TRP A 6 -4.614 -2.936 4.533 1.00 63.54 H new ATOM 0 HB2 TRP A 6 -3.983 -4.624 2.106 1.00 24.04 H new ATOM 0 HB3 TRP A 6 -2.737 -4.302 3.295 1.00 24.04 H new ATOM 0 HD1 TRP A 6 -3.293 -5.196 5.888 1.00 55.34 H new ATOM 0 HE1 TRP A 6 -4.621 -7.267 6.683 1.00 52.03 H new ATOM 0 HE3 TRP A 6 -5.891 -6.116 1.587 1.00 25.35 H new ATOM 0 HZ2 TRP A 6 -6.516 -9.032 5.582 1.00 34.22 H new ATOM 0 HZ3 TRP A 6 -7.451 -8.022 1.532 1.00 54.10 H new ATOM 0 HH2 TRP A 6 -7.756 -9.458 3.506 1.00 72.50 H new ATOM 110 N PRO A 7 -3.850 -0.665 3.432 1.00 11.00 N ATOM 111 CA PRO A 7 -3.055 0.519 3.092 1.00 24.13 C ATOM 112 C PRO A 7 -1.702 0.532 3.793 1.00 40.02 C ATOM 113 O PRO A 7 -1.632 0.525 5.023 1.00 3.31 O ATOM 114 CB PRO A 7 -3.923 1.681 3.580 1.00 2.42 C ATOM 115 CG PRO A 7 -4.764 1.097 4.662 1.00 14.01 C ATOM 116 CD PRO A 7 -5.016 -0.331 4.265 1.00 50.41 C ATOM 0 HA PRO A 7 -2.822 0.561 2.028 1.00 24.13 H new ATOM 0 HB2 PRO A 7 -3.311 2.502 3.954 1.00 2.42 H new ATOM 0 HB3 PRO A 7 -4.537 2.082 2.774 1.00 2.42 H new ATOM 0 HG2 PRO A 7 -4.255 1.151 5.624 1.00 14.01 H new ATOM 0 HG3 PRO A 7 -5.701 1.644 4.766 1.00 14.01 H new ATOM 0 HD2 PRO A 7 -5.088 -0.983 5.135 1.00 50.41 H new ATOM 0 HD3 PRO A 7 -5.949 -0.435 3.711 1.00 50.41 H new ATOM 121 N ILE A 8 -0.632 0.551 3.007 1.00 15.54 N ATOM 122 CA ILE A 8 0.718 0.568 3.556 1.00 34.31 C ATOM 123 C ILE A 8 1.619 1.516 2.773 1.00 2.22 C ATOM 124 O ILE A 8 1.296 1.913 1.652 1.00 2.31 O ATOM 125 CB ILE A 8 1.344 -0.839 3.548 1.00 10.12 C ATOM 126 CG1 ILE A 8 1.220 -1.471 2.160 1.00 63.12 C ATOM 127 CG2 ILE A 8 0.683 -1.720 4.598 1.00 24.53 C ATOM 128 CD1 ILE A 8 2.311 -2.471 1.852 1.00 31.40 C ATOM 0 H ILE A 8 -0.673 0.555 1.988 1.00 15.54 H new ATOM 0 HA ILE A 8 0.636 0.917 4.585 1.00 34.31 H new ATOM 0 HB ILE A 8 2.403 -0.749 3.791 1.00 10.12 H new ATOM 0 HG12 ILE A 8 0.252 -1.966 2.080 1.00 63.12 H new ATOM 0 HG13 ILE A 8 1.238 -0.682 1.408 1.00 63.12 H new ATOM 0 HG21 ILE A 8 1.137 -2.711 4.579 1.00 24.53 H new ATOM 0 HG22 ILE A 8 0.820 -1.276 5.584 1.00 24.53 H new ATOM 0 HG23 ILE A 8 -0.382 -1.805 4.384 1.00 24.53 H new ATOM 0 HD11 ILE A 8 2.160 -2.878 0.852 1.00 31.40 H new ATOM 0 HD12 ILE A 8 3.281 -1.977 1.899 1.00 31.40 H new ATOM 0 HD13 ILE A 8 2.280 -3.280 2.582 1.00 31.40 H new ATOM 139 N CYS A 9 2.750 1.874 3.367 1.00 61.02 N ATOM 140 CA CYS A 9 3.700 2.777 2.726 1.00 22.52 C ATOM 141 C CYS A 9 5.090 2.149 2.666 1.00 54.32 C ATOM 142 O CYS A 9 5.535 1.507 3.619 1.00 64.11 O ATOM 143 CB CYS A 9 3.762 4.107 3.479 1.00 61.22 C ATOM 144 SG CYS A 9 2.583 5.358 2.875 1.00 65.42 S ATOM 0 H CYS A 9 3.033 1.553 4.293 1.00 61.02 H new ATOM 0 HA CYS A 9 3.358 2.961 1.708 1.00 22.52 H new ATOM 0 HB2 CYS A 9 3.571 3.923 4.536 1.00 61.22 H new ATOM 0 HB3 CYS A 9 4.772 4.509 3.403 1.00 61.22 H new ATOM 148 N PHE A 10 5.773 2.339 1.542 1.00 5.45 N ATOM 149 CA PHE A 10 7.111 1.794 1.356 1.00 52.24 C ATOM 150 C PHE A 10 8.161 2.898 1.413 1.00 33.11 C ATOM 151 O PHE A 10 7.869 4.081 1.238 1.00 23.14 O ATOM 152 CB PHE A 10 7.203 1.056 0.020 1.00 31.22 C ATOM 153 CG PHE A 10 6.775 -0.382 0.098 1.00 15.14 C ATOM 154 CD1 PHE A 10 7.351 -1.241 1.020 1.00 53.34 C ATOM 155 CD2 PHE A 10 5.798 -0.876 -0.751 1.00 35.13 C ATOM 156 CE1 PHE A 10 6.959 -2.564 1.097 1.00 52.30 C ATOM 157 CE2 PHE A 10 5.403 -2.197 -0.681 1.00 33.41 C ATOM 158 CZ PHE A 10 5.986 -3.043 0.244 1.00 43.51 C ATOM 0 H PHE A 10 5.420 2.868 0.745 1.00 5.45 H new ATOM 0 HA PHE A 10 7.305 1.091 2.166 1.00 52.24 H new ATOM 0 HB2 PHE A 10 6.584 1.572 -0.714 1.00 31.22 H new ATOM 0 HB3 PHE A 10 8.230 1.102 -0.341 1.00 31.22 H new ATOM 0 HD1 PHE A 10 8.116 -0.872 1.687 1.00 53.34 H new ATOM 0 HD2 PHE A 10 5.340 -0.220 -1.476 1.00 35.13 H new ATOM 0 HE1 PHE A 10 7.413 -3.222 1.823 1.00 52.30 H new ATOM 0 HE2 PHE A 10 4.639 -2.569 -1.348 1.00 33.41 H new ATOM 0 HZ PHE A 10 5.680 -4.077 0.299 1.00 43.51 H new ATOM 167 N PRO A 11 9.419 2.505 1.667 1.00 22.44 N ATOM 168 CA PRO A 11 10.540 3.445 1.753 1.00 3.44 C ATOM 169 C PRO A 11 10.898 4.049 0.399 1.00 11.14 C ATOM 170 O PRO A 11 11.590 5.064 0.322 1.00 64.24 O ATOM 171 CB PRO A 11 11.691 2.579 2.271 1.00 34.33 C ATOM 172 CG PRO A 11 11.345 1.195 1.845 1.00 62.54 C ATOM 173 CD PRO A 11 9.845 1.112 1.886 1.00 45.11 C ATOM 0 HA PRO A 11 10.307 4.297 2.392 1.00 3.44 H new ATOM 0 HB2 PRO A 11 12.645 2.896 1.850 1.00 34.33 H new ATOM 0 HB3 PRO A 11 11.782 2.648 3.355 1.00 34.33 H new ATOM 0 HG2 PRO A 11 11.720 0.990 0.842 1.00 62.54 H new ATOM 0 HG3 PRO A 11 11.795 0.458 2.510 1.00 62.54 H new ATOM 0 HD2 PRO A 11 9.458 0.448 1.113 1.00 45.11 H new ATOM 0 HD3 PRO A 11 9.490 0.729 2.843 1.00 45.11 H new ATOM 178 N ASP A 12 10.420 3.418 -0.669 1.00 45.42 N ATOM 179 CA ASP A 12 10.686 3.895 -2.021 1.00 11.12 C ATOM 180 C ASP A 12 9.858 5.137 -2.334 1.00 74.44 C ATOM 181 O ASP A 12 10.355 6.094 -2.925 1.00 14.31 O ATOM 182 CB ASP A 12 10.386 2.794 -3.040 1.00 1.41 C ATOM 183 CG ASP A 12 11.350 1.629 -2.938 1.00 64.51 C ATOM 184 OD1 ASP A 12 11.325 0.758 -3.832 1.00 71.23 O ATOM 185 OD2 ASP A 12 12.128 1.589 -1.962 1.00 4.32 O ATOM 0 H ASP A 12 9.847 2.576 -0.624 1.00 45.42 H new ATOM 0 HA ASP A 12 11.741 4.161 -2.085 1.00 11.12 H new ATOM 0 HB2 ASP A 12 9.368 2.433 -2.891 1.00 1.41 H new ATOM 0 HB3 ASP A 12 10.432 3.212 -4.046 1.00 1.41 H new ATOM 189 N GLY A 13 8.590 5.113 -1.934 1.00 20.12 N ATOM 190 CA GLY A 13 7.713 6.242 -2.181 1.00 72.43 C ATOM 191 C GLY A 13 6.413 5.831 -2.846 1.00 31.43 C ATOM 192 O GLY A 13 5.911 6.529 -3.726 1.00 13.24 O ATOM 0 H GLY A 13 8.155 4.332 -1.443 1.00 20.12 H new ATOM 0 HA2 GLY A 13 7.493 6.741 -1.237 1.00 72.43 H new ATOM 0 HA3 GLY A 13 8.227 6.967 -2.812 1.00 72.43 H new ATOM 196 N ARG A 14 5.869 4.694 -2.425 1.00 43.54 N ATOM 197 CA ARG A 14 4.621 4.191 -2.987 1.00 21.22 C ATOM 198 C ARG A 14 3.663 3.753 -1.883 1.00 54.41 C ATOM 199 O ARG A 14 4.070 3.124 -0.907 1.00 1.21 O ATOM 200 CB ARG A 14 4.899 3.017 -3.928 1.00 31.53 C ATOM 201 CG ARG A 14 5.186 3.438 -5.360 1.00 4.21 C ATOM 202 CD ARG A 14 6.666 3.711 -5.577 1.00 51.43 C ATOM 203 NE ARG A 14 6.938 4.228 -6.914 1.00 34.13 N ATOM 204 CZ ARG A 14 7.026 3.460 -7.996 1.00 74.44 C ATOM 205 NH1 ARG A 14 6.864 2.149 -7.895 1.00 51.35 N ATOM 206 NH2 ARG A 14 7.278 4.004 -9.178 1.00 30.52 N ATOM 0 H ARG A 14 6.272 4.104 -1.697 1.00 43.54 H new ATOM 0 HA ARG A 14 4.154 4.999 -3.550 1.00 21.22 H new ATOM 0 HB2 ARG A 14 5.749 2.451 -3.547 1.00 31.53 H new ATOM 0 HB3 ARG A 14 4.040 2.346 -3.921 1.00 31.53 H new ATOM 0 HG2 ARG A 14 4.856 2.655 -6.043 1.00 4.21 H new ATOM 0 HG3 ARG A 14 4.611 4.333 -5.599 1.00 4.21 H new ATOM 0 HD2 ARG A 14 7.015 4.428 -4.834 1.00 51.43 H new ATOM 0 HD3 ARG A 14 7.230 2.791 -5.423 1.00 51.43 H new ATOM 0 HE ARG A 14 7.068 5.234 -7.025 1.00 34.13 H new ATOM 0 HH11 ARG A 14 6.671 1.727 -6.986 1.00 51.35 H new ATOM 0 HH12 ARG A 14 6.932 1.561 -8.726 1.00 51.35 H new ATOM 0 HH21 ARG A 14 7.405 5.013 -9.258 1.00 30.52 H new ATOM 0 HH22 ARG A 14 7.345 3.414 -10.007 1.00 30.52 H new TER 217 ARG A 14