USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 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+ 158:sc= 0.0772 (180deg=0.00786) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.286 USER MOD Single : A 3 HIS : no HD1:sc= -0.16 K(o=-0.16,f=-1.4) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.235 5.013 -0.654 1.00 42.00 N ATOM 2 CA CYS A 1 1.062 4.356 -0.091 1.00 73.20 C ATOM 3 C CYS A 1 0.135 3.854 -1.196 1.00 53.42 C ATOM 4 O CYS A 1 -0.118 4.557 -2.175 1.00 73.10 O ATOM 5 CB CYS A 1 0.304 5.317 0.827 1.00 0.45 C ATOM 6 SG CYS A 1 1.249 5.845 2.292 1.00 63.21 S ATOM 0 H3 CYS A 1 2.647 5.654 0.054 1.00 42.00 H new ATOM 0 HA CYS A 1 1.402 3.499 0.491 1.00 73.20 H new ATOM 0 HB2 CYS A 1 0.018 6.200 0.255 1.00 0.45 H new ATOM 0 HB3 CYS A 1 -0.618 4.837 1.156 1.00 0.45 H new ATOM 10 N THR A 2 -0.367 2.633 -1.031 1.00 11.41 N ATOM 11 CA THR A 2 -1.263 2.039 -2.015 1.00 3.41 C ATOM 12 C THR A 2 -2.722 2.287 -1.649 1.00 13.14 C ATOM 13 O THR A 2 -3.021 3.045 -0.726 1.00 3.11 O ATOM 14 CB THR A 2 -1.029 0.522 -2.143 1.00 75.41 C ATOM 15 OG1 THR A 2 -1.677 0.023 -3.316 1.00 23.32 O ATOM 16 CG2 THR A 2 -1.552 -0.211 -0.918 1.00 64.13 C ATOM 0 H THR A 2 -0.168 2.038 -0.227 1.00 11.41 H new ATOM 0 HA THR A 2 -1.044 2.515 -2.971 1.00 3.41 H new ATOM 0 HB THR A 2 0.044 0.348 -2.221 1.00 75.41 H new ATOM 0 HG1 THR A 2 -1.522 -0.942 -3.390 1.00 23.32 H new ATOM 0 HG21 THR A 2 -1.376 -1.281 -1.031 1.00 64.13 H new ATOM 0 HG22 THR A 2 -1.034 0.150 -0.029 1.00 64.13 H new ATOM 0 HG23 THR A 2 -2.622 -0.029 -0.814 1.00 64.13 H new ATOM 24 N HIS A 3 -3.627 1.642 -2.380 1.00 43.45 N ATOM 25 CA HIS A 3 -5.057 1.793 -2.130 1.00 4.11 C ATOM 26 C HIS A 3 -5.662 0.485 -1.630 1.00 41.01 C ATOM 27 O HIS A 3 -4.942 -0.454 -1.291 1.00 30.30 O ATOM 28 CB HIS A 3 -5.773 2.245 -3.402 1.00 4.43 C ATOM 29 CG HIS A 3 -5.815 1.197 -4.472 1.00 72.21 C ATOM 30 ND1 HIS A 3 -6.822 0.260 -4.569 1.00 73.25 N ATOM 31 CD2 HIS A 3 -4.967 0.943 -5.495 1.00 34.12 C ATOM 32 CE1 HIS A 3 -6.591 -0.527 -5.603 1.00 73.11 C ATOM 33 NE2 HIS A 3 -5.472 -0.134 -6.184 1.00 44.21 N ATOM 0 H HIS A 3 -3.396 1.012 -3.148 1.00 43.45 H new ATOM 0 HA HIS A 3 -5.188 2.552 -1.359 1.00 4.11 H new ATOM 0 HB2 HIS A 3 -6.793 2.537 -3.151 1.00 4.43 H new ATOM 0 HB3 HIS A 3 -5.275 3.132 -3.793 1.00 4.43 H new ATOM 0 HD2 HIS A 3 -4.062 1.485 -5.727 1.00 34.12 H new ATOM 0 HE1 HIS A 3 -7.212 -1.352 -5.920 1.00 73.11 H new ATOM 0 HE2 HIS A 3 -5.051 -0.560 -7.010 1.00 44.21 H new HETATM 40 N DPN A 4 -6.988 0.430 -1.587 1.00 31.31 N HETATM 41 CA DPN A 4 -7.690 -0.762 -1.129 1.00 24.24 C HETATM 42 C DPN A 4 -7.911 -0.718 0.381 1.00 21.10 C HETATM 43 O DPN A 4 -8.046 0.355 0.968 1.00 54.23 O HETATM 44 CB DPN A 4 -9.034 -0.898 -1.848 1.00 44.11 C HETATM 45 CG DPN A 4 -9.886 0.336 -1.763 1.00 44.15 C HETATM 46 CD1 DPN A 4 -9.906 1.254 -2.803 1.00 73.45 C HETATM 47 CD2 DPN A 4 -10.666 0.580 -0.646 1.00 44.13 C HETATM 48 CE1 DPN A 4 -10.689 2.388 -2.727 1.00 43.40 C HETATM 49 CE2 DPN A 4 -11.452 1.714 -0.564 1.00 21.41 C HETATM 50 CZ DPN A 4 -11.462 2.619 -1.606 1.00 52.45 C HETATM 0 HZ DPN A 4 -12.079 3.515 -1.544 1.00 52.45 H new HETATM 0 HE2 DPN A 4 -12.062 1.893 0.321 1.00 21.41 H new HETATM 0 HE1 DPN A 4 -10.697 3.101 -3.551 1.00 43.40 H new HETATM 0 HD2 DPN A 4 -10.660 -0.131 0.180 1.00 44.13 H new HETATM 0 HD1 DPN A 4 -9.297 1.078 -3.690 1.00 73.45 H new HETATM 0 HB3 DPN A 4 -8.854 -1.134 -2.897 1.00 44.11 H new HETATM 0 HB2 DPN A 4 -9.582 -1.738 -1.422 1.00 44.11 H new HETATM 0 HA DPN A 4 -7.071 -1.628 -1.363 1.00 24.24 H new HETATM 60 N MMO A 5 -7.947 -1.894 1.002 1.00 0.33 N HETATM 61 CA MMO A 5 -8.150 -1.990 2.443 1.00 12.31 C HETATM 62 C MMO A 5 -6.855 -2.381 3.149 1.00 71.41 C HETATM 63 O MMO A 5 -6.879 -3.065 4.173 1.00 70.22 O HETATM 64 CB MMO A 5 -9.246 -3.011 2.756 1.00 54.34 C HETATM 65 CG MMO A 5 -10.509 -2.822 1.933 1.00 62.52 C HETATM 66 CD MMO A 5 -11.266 -1.573 2.353 1.00 20.34 C HETATM 67 NE MMO A 5 -12.573 -1.482 1.704 1.00 14.51 N HETATM 68 CZ MMO A 5 -13.564 -0.723 2.154 1.00 54.33 C HETATM 69 NH2 MMO A 5 -13.402 0.007 3.250 1.00 20.40 N HETATM 70 NH1 MMO A 5 -14.723 -0.692 1.509 1.00 63.05 N HETATM 71 CN MMO A 5 -7.779 -3.125 0.218 1.00 52.50 C HETATM 0 HH22 MMO A 5 -14.166 0.589 3.593 1.00 20.40 H new HETATM 0 HH21 MMO A 5 -12.513 -0.014 3.750 1.00 20.40 H new HETATM 0 HH11 MMO A 5 -15.364 -0.062 1.991 1.00 63.05 H new HETATM 0 HCG2 MMO A 5 -10.249 -2.753 0.877 1.00 62.52 H new HETATM 0 HCG1 MMO A 5 -11.153 -3.694 2.047 1.00 62.52 H new HETATM 0 HCD2 MMO A 5 -11.398 -1.575 3.435 1.00 20.34 H new HETATM 0 HCD1 MMO A 5 -10.676 -0.691 2.106 1.00 20.34 H new HETATM 0 HCB2 MMO A 5 -8.856 -4.014 2.582 1.00 54.34 H new HETATM 0 HCB1 MMO A 5 -9.499 -2.946 3.814 1.00 54.34 H new HETATM 0 HE MMO A 5 -12.732 -2.032 0.860 1.00 14.51 H new HETATM 0 HC3 MMO A 5 -6.907 -3.670 0.579 1.00 52.50 H new HETATM 0 HC2 MMO A 5 -8.666 -3.749 0.326 1.00 52.50 H new HETATM 0 HC1 MMO A 5 -7.639 -2.871 -0.833 1.00 52.50 H new HETATM 0 HA MMO A 5 -8.460 -1.011 2.809 1.00 12.31 H new ATOM 87 N TRP A 6 -5.731 -1.944 2.596 1.00 52.13 N ATOM 88 CA TRP A 6 -4.427 -2.250 3.173 1.00 74.41 C ATOM 89 C TRP A 6 -3.509 -1.033 3.120 1.00 61.41 C ATOM 90 O TRP A 6 -2.711 -0.867 2.198 1.00 2.34 O ATOM 91 CB TRP A 6 -3.780 -3.424 2.434 1.00 5.31 C ATOM 92 CG TRP A 6 -2.804 -4.189 3.273 1.00 62.31 C ATOM 93 CD1 TRP A 6 -1.493 -4.439 2.982 1.00 72.15 C ATOM 94 CD2 TRP A 6 -3.060 -4.806 4.539 1.00 21.24 C ATOM 95 NE1 TRP A 6 -0.920 -5.174 3.991 1.00 53.24 N ATOM 96 CE2 TRP A 6 -1.860 -5.412 4.959 1.00 4.11 C ATOM 97 CE3 TRP A 6 -4.188 -4.906 5.360 1.00 42.43 C ATOM 98 CZ2 TRP A 6 -1.758 -6.106 6.162 1.00 72.51 C ATOM 99 CZ3 TRP A 6 -4.085 -5.596 6.552 1.00 11.51 C ATOM 100 CH2 TRP A 6 -2.877 -6.187 6.945 1.00 63.51 C ATOM 0 H TRP A 6 -5.695 -1.377 1.749 1.00 52.13 H new ATOM 0 HA TRP A 6 -4.576 -2.525 4.217 1.00 74.41 H new ATOM 0 HB2 TRP A 6 -4.561 -4.102 2.089 1.00 5.31 H new ATOM 0 HB3 TRP A 6 -3.270 -3.049 1.547 1.00 5.31 H new ATOM 0 HD1 TRP A 6 -0.982 -4.108 2.090 1.00 72.15 H new ATOM 0 HE1 TRP A 6 0.049 -5.491 4.016 1.00 53.24 H new ATOM 0 HE3 TRP A 6 -5.123 -4.452 5.067 1.00 42.43 H new ATOM 0 HZ2 TRP A 6 -0.828 -6.564 6.466 1.00 72.51 H new ATOM 0 HZ3 TRP A 6 -4.951 -5.681 7.192 1.00 11.51 H new ATOM 0 HH2 TRP A 6 -2.828 -6.717 7.885 1.00 63.51 H new ATOM 110 N PRO A 7 -3.623 -0.160 4.133 1.00 72.41 N ATOM 111 CA PRO A 7 -2.809 1.055 4.226 1.00 31.23 C ATOM 112 C PRO A 7 -1.344 0.753 4.520 1.00 32.31 C ATOM 113 O PRO A 7 -0.966 0.533 5.672 1.00 33.32 O ATOM 114 CB PRO A 7 -3.442 1.818 5.390 1.00 63.42 C ATOM 115 CG PRO A 7 -4.089 0.766 6.226 1.00 2.14 C ATOM 116 CD PRO A 7 -4.552 -0.296 5.266 1.00 21.44 C ATOM 0 HA PRO A 7 -2.800 1.611 3.288 1.00 31.23 H new ATOM 0 HB2 PRO A 7 -2.691 2.368 5.957 1.00 63.42 H new ATOM 0 HB3 PRO A 7 -4.171 2.546 5.036 1.00 63.42 H new ATOM 0 HG2 PRO A 7 -3.386 0.357 6.952 1.00 2.14 H new ATOM 0 HG3 PRO A 7 -4.927 1.176 6.790 1.00 2.14 H new ATOM 0 HD2 PRO A 7 -4.500 -1.290 5.711 1.00 21.44 H new ATOM 0 HD3 PRO A 7 -5.586 -0.137 4.959 1.00 21.44 H new ATOM 121 N ILE A 8 -0.524 0.745 3.474 1.00 71.44 N ATOM 122 CA ILE A 8 0.899 0.471 3.622 1.00 20.41 C ATOM 123 C ILE A 8 1.723 1.297 2.640 1.00 71.03 C ATOM 124 O ILE A 8 1.357 1.440 1.473 1.00 1.20 O ATOM 125 CB ILE A 8 1.211 -1.023 3.408 1.00 3.34 C ATOM 126 CG1 ILE A 8 0.601 -1.509 2.092 1.00 52.30 C ATOM 127 CG2 ILE A 8 0.690 -1.846 4.577 1.00 24.24 C ATOM 128 CD1 ILE A 8 1.481 -2.484 1.341 1.00 53.43 C ATOM 0 H ILE A 8 -0.821 0.925 2.515 1.00 71.44 H new ATOM 0 HA ILE A 8 1.169 0.747 4.641 1.00 20.41 H new ATOM 0 HB ILE A 8 2.292 -1.150 3.354 1.00 3.34 H new ATOM 0 HG12 ILE A 8 -0.358 -1.983 2.299 1.00 52.30 H new ATOM 0 HG13 ILE A 8 0.400 -0.648 1.454 1.00 52.30 H new ATOM 0 HG21 ILE A 8 0.918 -2.899 4.411 1.00 24.24 H new ATOM 0 HG22 ILE A 8 1.167 -1.512 5.498 1.00 24.24 H new ATOM 0 HG23 ILE A 8 -0.389 -1.717 4.660 1.00 24.24 H new ATOM 0 HD11 ILE A 8 0.985 -2.786 0.419 1.00 53.43 H new ATOM 0 HD12 ILE A 8 2.432 -2.007 1.103 1.00 53.43 H new ATOM 0 HD13 ILE A 8 1.661 -3.363 1.960 1.00 53.43 H new ATOM 139 N CYS A 9 2.839 1.835 3.120 1.00 34.23 N ATOM 140 CA CYS A 9 3.719 2.645 2.285 1.00 0.12 C ATOM 141 C CYS A 9 4.978 1.871 1.909 1.00 33.11 C ATOM 142 O CYS A 9 5.448 1.020 2.666 1.00 44.54 O ATOM 143 CB CYS A 9 4.097 3.938 3.011 1.00 22.30 C ATOM 144 SG CYS A 9 2.683 5.024 3.382 1.00 32.10 S ATOM 0 H CYS A 9 3.156 1.725 4.083 1.00 34.23 H new ATOM 0 HA CYS A 9 3.182 2.894 1.370 1.00 0.12 H new ATOM 0 HB2 CYS A 9 4.601 3.684 3.944 1.00 22.30 H new ATOM 0 HB3 CYS A 9 4.814 4.488 2.401 1.00 22.30 H new ATOM 148 N PHE A 10 5.522 2.173 0.734 1.00 74.23 N ATOM 149 CA PHE A 10 6.728 1.504 0.256 1.00 55.32 C ATOM 150 C PHE A 10 7.979 2.254 0.708 1.00 25.32 C ATOM 151 O PHE A 10 7.933 3.431 1.066 1.00 63.44 O ATOM 152 CB PHE A 10 6.706 1.397 -1.267 1.00 12.13 C ATOM 153 CG PHE A 10 6.002 0.168 -1.772 1.00 62.21 C ATOM 154 CD1 PHE A 10 6.371 -1.090 -1.326 1.00 42.31 C ATOM 155 CD2 PHE A 10 4.972 0.273 -2.693 1.00 44.05 C ATOM 156 CE1 PHE A 10 5.725 -2.221 -1.788 1.00 74.15 C ATOM 157 CE2 PHE A 10 4.323 -0.856 -3.159 1.00 42.11 C ATOM 158 CZ PHE A 10 4.700 -2.103 -2.705 1.00 1.54 C ATOM 0 H PHE A 10 5.148 2.875 0.096 1.00 74.23 H new ATOM 0 HA PHE A 10 6.752 0.501 0.682 1.00 55.32 H new ATOM 0 HB2 PHE A 10 6.218 2.280 -1.678 1.00 12.13 H new ATOM 0 HB3 PHE A 10 7.731 1.397 -1.638 1.00 12.13 H new ATOM 0 HD1 PHE A 10 7.173 -1.188 -0.609 1.00 42.31 H new ATOM 0 HD2 PHE A 10 4.673 1.247 -3.051 1.00 44.05 H new ATOM 0 HE1 PHE A 10 6.022 -3.196 -1.432 1.00 74.15 H new ATOM 0 HE2 PHE A 10 3.522 -0.761 -3.877 1.00 42.11 H new ATOM 0 HZ PHE A 10 4.194 -2.986 -3.067 1.00 1.54 H new ATOM 167 N PRO A 11 9.124 1.556 0.691 1.00 23.34 N ATOM 168 CA PRO A 11 10.409 2.134 1.093 1.00 13.33 C ATOM 169 C PRO A 11 10.914 3.175 0.099 1.00 63.23 C ATOM 170 O PRO A 11 11.899 3.869 0.359 1.00 4.40 O ATOM 171 CB PRO A 11 11.348 0.925 1.124 1.00 3.35 C ATOM 172 CG PRO A 11 10.740 -0.050 0.178 1.00 50.24 C ATOM 173 CD PRO A 11 9.252 0.149 0.274 1.00 40.53 C ATOM 0 HA PRO A 11 10.338 2.661 2.045 1.00 13.33 H new ATOM 0 HB2 PRO A 11 12.357 1.199 0.816 1.00 3.35 H new ATOM 0 HB3 PRO A 11 11.424 0.508 2.128 1.00 3.35 H new ATOM 0 HG2 PRO A 11 11.092 0.123 -0.839 1.00 50.24 H new ATOM 0 HG3 PRO A 11 11.014 -1.072 0.441 1.00 50.24 H new ATOM 0 HD2 PRO A 11 8.759 -0.034 -0.681 1.00 40.53 H new ATOM 0 HD3 PRO A 11 8.802 -0.528 1.000 1.00 40.53 H new ATOM 178 N ASP A 12 10.234 3.279 -1.038 1.00 73.12 N ATOM 179 CA ASP A 12 10.614 4.236 -2.071 1.00 72.12 C ATOM 180 C ASP A 12 9.765 5.501 -1.977 1.00 60.13 C ATOM 181 O ASP A 12 10.185 6.575 -2.402 1.00 0.22 O ATOM 182 CB ASP A 12 10.464 3.609 -3.457 1.00 62.22 C ATOM 183 CG ASP A 12 9.024 3.583 -3.928 1.00 21.01 C ATOM 184 OD1 ASP A 12 8.194 2.934 -3.262 1.00 72.33 O ATOM 185 OD2 ASP A 12 8.729 4.214 -4.966 1.00 22.23 O ATOM 0 H ASP A 12 9.417 2.713 -1.267 1.00 73.12 H new ATOM 0 HA ASP A 12 11.658 4.507 -1.915 1.00 72.12 H new ATOM 0 HB2 ASP A 12 11.067 4.168 -4.173 1.00 62.22 H new ATOM 0 HB3 ASP A 12 10.855 2.592 -3.437 1.00 62.22 H new ATOM 189 N GLY A 13 8.568 5.363 -1.416 1.00 43.21 N ATOM 190 CA GLY A 13 7.679 6.502 -1.276 1.00 41.43 C ATOM 191 C GLY A 13 6.365 6.305 -2.006 1.00 35.22 C ATOM 192 O GLY A 13 6.117 6.930 -3.035 1.00 25.43 O ATOM 0 H GLY A 13 8.198 4.483 -1.056 1.00 43.21 H new ATOM 0 HA2 GLY A 13 7.481 6.677 -0.218 1.00 41.43 H new ATOM 0 HA3 GLY A 13 8.174 7.394 -1.659 1.00 41.43 H new ATOM 196 N ARG A 14 5.520 5.428 -1.472 1.00 70.34 N ATOM 197 CA ARG A 14 4.225 5.146 -2.080 1.00 13.51 C ATOM 198 C ARG A 14 3.322 4.388 -1.111 1.00 12.21 C ATOM 199 O ARG A 14 3.516 3.196 -0.871 1.00 54.44 O ATOM 200 CB ARG A 14 4.406 4.337 -3.366 1.00 34.01 C ATOM 201 CG ARG A 14 4.429 5.188 -4.624 1.00 5.12 C ATOM 202 CD ARG A 14 4.040 4.379 -5.850 1.00 32.13 C ATOM 203 NE ARG A 14 5.122 3.501 -6.294 1.00 5.55 N ATOM 204 CZ ARG A 14 5.195 2.984 -7.514 1.00 72.43 C ATOM 205 NH1 ARG A 14 4.253 3.251 -8.410 1.00 11.53 N ATOM 206 NH2 ARG A 14 6.209 2.194 -7.843 1.00 50.24 N ATOM 0 H ARG A 14 5.709 4.901 -0.620 1.00 70.34 H new ATOM 0 HA ARG A 14 3.751 6.097 -2.322 1.00 13.51 H new ATOM 0 HB2 ARG A 14 5.337 3.773 -3.302 1.00 34.01 H new ATOM 0 HB3 ARG A 14 3.598 3.610 -3.444 1.00 34.01 H new ATOM 0 HG2 ARG A 14 3.744 6.028 -4.509 1.00 5.12 H new ATOM 0 HG3 ARG A 14 5.426 5.606 -4.764 1.00 5.12 H new ATOM 0 HD2 ARG A 14 3.157 3.781 -5.624 1.00 32.13 H new ATOM 0 HD3 ARG A 14 3.768 5.056 -6.660 1.00 32.13 H new ATOM 0 HE ARG A 14 5.861 3.273 -5.629 1.00 5.55 H new ATOM 0 HH11 ARG A 14 3.470 3.855 -8.162 1.00 11.53 H new ATOM 0 HH12 ARG A 14 4.312 2.852 -9.347 1.00 11.53 H new ATOM 0 HH21 ARG A 14 6.934 1.983 -7.158 1.00 50.24 H new ATOM 0 HH22 ARG A 14 6.263 1.798 -8.781 1.00 50.24 H new TER 217 ARG A 14