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 180:sc= 0.325 USER MOD Single : A 3 HIS : no HD1:sc= -0.376 K(o=-0.38,f=-1.1) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.501 4.024 -2.055 1.00 33.31 N ATOM 2 CA CYS A 1 1.534 3.733 -1.004 1.00 54.43 C ATOM 3 C CYS A 1 0.200 3.296 -1.601 1.00 51.02 C ATOM 4 O CYS A 1 -0.227 3.802 -2.637 1.00 13.50 O ATOM 5 CB CYS A 1 1.329 4.962 -0.115 1.00 21.50 C ATOM 6 SG CYS A 1 0.889 4.568 1.609 1.00 15.40 S ATOM 0 H3 CYS A 1 3.401 4.319 -1.626 1.00 33.31 H new ATOM 0 HA CYS A 1 1.927 2.917 -0.398 1.00 54.43 H new ATOM 0 HB2 CYS A 1 2.243 5.556 -0.119 1.00 21.50 H new ATOM 0 HB3 CYS A 1 0.543 5.582 -0.547 1.00 21.50 H new ATOM 10 N THR A 2 -0.457 2.348 -0.937 1.00 51.20 N ATOM 11 CA THR A 2 -1.741 1.840 -1.400 1.00 43.35 C ATOM 12 C THR A 2 -2.895 2.484 -0.637 1.00 0.54 C ATOM 13 O THR A 2 -2.695 3.089 0.417 1.00 32.22 O ATOM 14 CB THR A 2 -1.829 0.311 -1.244 1.00 34.24 C ATOM 15 OG1 THR A 2 -1.312 -0.084 0.029 1.00 44.13 O ATOM 16 CG2 THR A 2 -1.057 -0.392 -2.351 1.00 14.51 C ATOM 0 H THR A 2 -0.119 1.917 -0.076 1.00 51.20 H new ATOM 0 HA THR A 2 -1.819 2.096 -2.457 1.00 43.35 H new ATOM 0 HB THR A 2 -2.878 0.022 -1.314 1.00 34.24 H new ATOM 0 HG1 THR A 2 -1.374 -1.058 0.119 1.00 44.13 H new ATOM 0 HG21 THR A 2 -1.134 -1.471 -2.219 1.00 14.51 H new ATOM 0 HG22 THR A 2 -1.474 -0.114 -3.319 1.00 14.51 H new ATOM 0 HG23 THR A 2 -0.009 -0.095 -2.309 1.00 14.51 H new ATOM 24 N HIS A 3 -4.102 2.351 -1.177 1.00 23.21 N ATOM 25 CA HIS A 3 -5.289 2.919 -0.546 1.00 73.01 C ATOM 26 C HIS A 3 -6.531 2.108 -0.896 1.00 24.34 C ATOM 27 O HIS A 3 -6.884 1.967 -2.067 1.00 41.41 O ATOM 28 CB HIS A 3 -5.475 4.373 -0.979 1.00 0.33 C ATOM 29 CG HIS A 3 -4.513 5.320 -0.330 1.00 32.44 C ATOM 30 ND1 HIS A 3 -3.285 5.635 -0.872 1.00 73.04 N ATOM 31 CD2 HIS A 3 -4.605 6.024 0.822 1.00 62.22 C ATOM 32 CE1 HIS A 3 -2.661 6.489 -0.080 1.00 5.52 C ATOM 33 NE2 HIS A 3 -3.443 6.743 0.956 1.00 32.04 N ATOM 0 H HIS A 3 -4.284 1.855 -2.050 1.00 23.21 H new ATOM 0 HA HIS A 3 -5.148 2.885 0.534 1.00 73.01 H new ATOM 0 HB2 HIS A 3 -5.362 4.438 -2.061 1.00 0.33 H new ATOM 0 HB3 HIS A 3 -6.493 4.685 -0.745 1.00 0.33 H new ATOM 0 HD2 HIS A 3 -5.438 6.021 1.509 1.00 62.22 H new ATOM 0 HE1 HIS A 3 -1.680 6.908 -0.250 1.00 5.52 H new ATOM 0 HE2 HIS A 3 -3.219 7.371 1.728 1.00 32.04 H new HETATM 40 N DPN A 4 -7.192 1.573 0.126 1.00 72.31 N HETATM 41 CA DPN A 4 -8.395 0.776 -0.074 1.00 1.41 C HETATM 42 C DPN A 4 -8.344 -0.506 0.755 1.00 12.43 C HETATM 43 O DPN A 4 -9.044 -0.636 1.757 1.00 50.30 O HETATM 44 CB DPN A 4 -9.638 1.587 0.298 1.00 61.24 C HETATM 45 CG DPN A 4 -10.175 2.416 -0.834 1.00 30.52 C HETATM 46 CD1 DPN A 4 -10.612 1.814 -2.004 1.00 23.33 C HETATM 47 CD2 DPN A 4 -10.244 3.794 -0.729 1.00 40.51 C HETATM 48 CE1 DPN A 4 -11.105 2.573 -3.048 1.00 20.41 C HETATM 49 CE2 DPN A 4 -10.736 4.560 -1.770 1.00 43.24 C HETATM 50 CZ DPN A 4 -11.169 3.947 -2.930 1.00 13.22 C HETATM 0 HZ DPN A 4 -11.561 4.548 -3.751 1.00 13.22 H new HETATM 0 HE2 DPN A 4 -10.782 5.645 -1.676 1.00 43.24 H new HETATM 0 HE1 DPN A 4 -11.443 2.088 -3.964 1.00 20.41 H new HETATM 0 HD2 DPN A 4 -9.906 4.282 0.185 1.00 40.51 H new HETATM 0 HD1 DPN A 4 -10.566 0.729 -2.101 1.00 23.33 H new HETATM 0 HB3 DPN A 4 -10.417 0.906 0.640 1.00 61.24 H new HETATM 0 HB2 DPN A 4 -9.397 2.242 1.135 1.00 61.24 H new HETATM 0 HA DPN A 4 -8.448 0.504 -1.128 1.00 1.41 H new HETATM 0 H DPN A 4 -6.460 1.243 0.756 1.00 72.31 H new HETATM 60 N MMO A 5 -7.508 -1.444 0.327 1.00 22.55 N HETATM 61 CA MMO A 5 -7.363 -2.716 1.029 1.00 10.22 C HETATM 62 C MMO A 5 -5.946 -2.877 1.571 1.00 73.34 C HETATM 63 O MMO A 5 -5.001 -3.095 0.813 1.00 24.22 O HETATM 64 CB MMO A 5 -7.700 -3.879 0.094 1.00 75.14 C HETATM 65 CG MMO A 5 -8.122 -5.142 0.826 1.00 23.23 C HETATM 66 CD MMO A 5 -8.908 -6.075 -0.084 1.00 0.14 C HETATM 67 NE MMO A 5 -9.367 -7.270 0.623 1.00 12.15 N HETATM 68 CZ MMO A 5 -8.565 -8.273 0.965 1.00 40.11 C HETATM 69 NH2 MMO A 5 -7.274 -8.226 0.668 1.00 31.41 N HETATM 70 NH1 MMO A 5 -9.057 -9.326 1.604 1.00 20.42 N HETATM 71 CN MMO A 5 -6.709 -1.200 -0.883 1.00 4.34 C HETATM 0 HH22 MMO A 5 -6.662 -8.998 0.932 1.00 31.41 H new HETATM 0 HH21 MMO A 5 -6.893 -7.418 0.175 1.00 31.41 H new HETATM 0 HH11 MMO A 5 -8.308 -9.994 1.787 1.00 20.42 H new HETATM 0 HCG2 MMO A 5 -7.239 -5.658 1.203 1.00 23.23 H new HETATM 0 HCG1 MMO A 5 -8.730 -4.877 1.691 1.00 23.23 H new HETATM 0 HCD2 MMO A 5 -9.767 -5.544 -0.494 1.00 0.14 H new HETATM 0 HCD1 MMO A 5 -8.284 -6.370 -0.927 1.00 0.14 H new HETATM 0 HCB2 MMO A 5 -8.501 -3.574 -0.579 1.00 75.14 H new HETATM 0 HCB1 MMO A 5 -6.831 -4.101 -0.525 1.00 75.14 H new HETATM 0 HE MMO A 5 -10.355 -7.337 0.867 1.00 12.15 H new HETATM 0 HC3 MMO A 5 -5.649 -1.255 -0.636 1.00 4.34 H new HETATM 0 HC2 MMO A 5 -6.946 -1.954 -1.634 1.00 4.34 H new HETATM 0 HC1 MMO A 5 -6.939 -0.210 -1.277 1.00 4.34 H new HETATM 0 HA MMO A 5 -8.058 -2.722 1.869 1.00 10.22 H new ATOM 87 N TRP A 6 -5.807 -2.771 2.887 1.00 51.05 N ATOM 88 CA TRP A 6 -4.506 -2.904 3.533 1.00 43.30 C ATOM 89 C TRP A 6 -3.524 -1.868 2.998 1.00 15.11 C ATOM 90 O TRP A 6 -2.572 -2.190 2.285 1.00 3.32 O ATOM 91 CB TRP A 6 -3.948 -4.313 3.314 1.00 63.41 C ATOM 92 CG TRP A 6 -4.361 -5.285 4.378 1.00 41.20 C ATOM 93 CD1 TRP A 6 -3.550 -5.882 5.301 1.00 34.45 C ATOM 94 CD2 TRP A 6 -5.683 -5.775 4.626 1.00 73.33 C ATOM 95 NE1 TRP A 6 -4.287 -6.712 6.109 1.00 31.31 N ATOM 96 CE2 TRP A 6 -5.598 -6.665 5.717 1.00 2.02 C ATOM 97 CE3 TRP A 6 -6.929 -5.546 4.037 1.00 70.45 C ATOM 98 CZ2 TRP A 6 -6.713 -7.325 6.225 1.00 52.23 C ATOM 99 CZ3 TRP A 6 -8.034 -6.203 4.543 1.00 52.42 C ATOM 100 CH2 TRP A 6 -7.922 -7.083 5.628 1.00 1.24 C ATOM 0 H TRP A 6 -6.580 -2.593 3.529 1.00 51.05 H new ATOM 0 HA TRP A 6 -4.639 -2.734 4.601 1.00 43.30 H new ATOM 0 HB2 TRP A 6 -4.282 -4.682 2.344 1.00 63.41 H new ATOM 0 HB3 TRP A 6 -2.860 -4.264 3.279 1.00 63.41 H new ATOM 0 HD1 TRP A 6 -2.485 -5.724 5.383 1.00 34.45 H new ATOM 0 HE1 TRP A 6 -3.918 -7.273 6.877 1.00 31.31 H new ATOM 0 HE3 TRP A 6 -7.027 -4.868 3.202 1.00 70.45 H new ATOM 0 HZ2 TRP A 6 -6.628 -8.004 7.060 1.00 52.23 H new ATOM 0 HZ3 TRP A 6 -9.002 -6.035 4.094 1.00 52.42 H new ATOM 0 HH2 TRP A 6 -8.806 -7.580 6.001 1.00 1.24 H new ATOM 110 N PRO A 7 -3.757 -0.596 3.348 1.00 21.42 N ATOM 111 CA PRO A 7 -2.903 0.514 2.913 1.00 41.52 C ATOM 112 C PRO A 7 -1.530 0.481 3.575 1.00 11.13 C ATOM 113 O PRO A 7 -1.411 0.656 4.788 1.00 71.14 O ATOM 114 CB PRO A 7 -3.680 1.757 3.357 1.00 53.03 C ATOM 115 CG PRO A 7 -4.518 1.290 4.496 1.00 2.14 C ATOM 116 CD PRO A 7 -4.872 -0.139 4.193 1.00 60.42 C ATOM 0 HA PRO A 7 -2.705 0.479 1.842 1.00 41.52 H new ATOM 0 HB2 PRO A 7 -3.006 2.557 3.663 1.00 53.03 H new ATOM 0 HB3 PRO A 7 -4.295 2.150 2.547 1.00 53.03 H new ATOM 0 HG2 PRO A 7 -3.974 1.366 5.437 1.00 2.14 H new ATOM 0 HG3 PRO A 7 -5.415 1.901 4.596 1.00 2.14 H new ATOM 0 HD2 PRO A 7 -4.956 -0.733 5.103 1.00 60.42 H new ATOM 0 HD3 PRO A 7 -5.827 -0.215 3.673 1.00 60.42 H new ATOM 121 N ILE A 8 -0.495 0.258 2.772 1.00 22.24 N ATOM 122 CA ILE A 8 0.869 0.204 3.279 1.00 34.12 C ATOM 123 C ILE A 8 1.756 1.231 2.582 1.00 73.10 C ATOM 124 O ILE A 8 1.596 1.501 1.392 1.00 14.30 O ATOM 125 CB ILE A 8 1.485 -1.197 3.096 1.00 2.53 C ATOM 126 CG1 ILE A 8 2.845 -1.275 3.792 1.00 21.34 C ATOM 127 CG2 ILE A 8 1.619 -1.526 1.616 1.00 75.25 C ATOM 128 CD1 ILE A 8 4.008 -0.945 2.882 1.00 61.41 C ATOM 0 H ILE A 8 -0.576 0.112 1.766 1.00 22.24 H new ATOM 0 HA ILE A 8 0.818 0.433 4.343 1.00 34.12 H new ATOM 0 HB ILE A 8 0.823 -1.933 3.553 1.00 2.53 H new ATOM 0 HG12 ILE A 8 2.851 -0.589 4.639 1.00 21.34 H new ATOM 0 HG13 ILE A 8 2.982 -2.279 4.194 1.00 21.34 H new ATOM 0 HG21 ILE A 8 2.055 -2.518 1.502 1.00 75.25 H new ATOM 0 HG22 ILE A 8 0.635 -1.507 1.148 1.00 75.25 H new ATOM 0 HG23 ILE A 8 2.263 -0.789 1.136 1.00 75.25 H new ATOM 0 HD11 ILE A 8 4.940 -1.020 3.441 1.00 61.41 H new ATOM 0 HD12 ILE A 8 4.028 -1.646 2.048 1.00 61.41 H new ATOM 0 HD13 ILE A 8 3.895 0.070 2.500 1.00 61.41 H new ATOM 139 N CYS A 9 2.693 1.800 3.334 1.00 33.21 N ATOM 140 CA CYS A 9 3.609 2.797 2.790 1.00 42.34 C ATOM 141 C CYS A 9 5.042 2.278 2.792 1.00 35.23 C ATOM 142 O CYS A 9 5.581 1.908 3.837 1.00 50.44 O ATOM 143 CB CYS A 9 3.523 4.093 3.599 1.00 2.44 C ATOM 144 SG CYS A 9 2.248 5.253 3.010 1.00 0.45 S ATOM 0 H CYS A 9 2.838 1.588 4.321 1.00 33.21 H new ATOM 0 HA CYS A 9 3.317 2.999 1.760 1.00 42.34 H new ATOM 0 HB2 CYS A 9 3.321 3.846 4.641 1.00 2.44 H new ATOM 0 HB3 CYS A 9 4.492 4.591 3.572 1.00 2.44 H new ATOM 148 N PHE A 10 5.659 2.250 1.614 1.00 63.41 N ATOM 149 CA PHE A 10 7.031 1.775 1.479 1.00 72.04 C ATOM 150 C PHE A 10 8.014 2.943 1.482 1.00 71.21 C ATOM 151 O PHE A 10 7.652 4.092 1.229 1.00 44.45 O ATOM 152 CB PHE A 10 7.188 0.965 0.192 1.00 65.32 C ATOM 153 CG PHE A 10 6.846 -0.489 0.353 1.00 64.14 C ATOM 154 CD1 PHE A 10 7.457 -1.253 1.335 1.00 23.32 C ATOM 155 CD2 PHE A 10 5.912 -1.092 -0.475 1.00 73.42 C ATOM 156 CE1 PHE A 10 7.146 -2.592 1.484 1.00 41.21 C ATOM 157 CE2 PHE A 10 5.595 -2.429 -0.328 1.00 74.01 C ATOM 158 CZ PHE A 10 6.213 -3.180 0.654 1.00 53.00 C ATOM 0 H PHE A 10 5.230 2.551 0.739 1.00 63.41 H new ATOM 0 HA PHE A 10 7.253 1.134 2.332 1.00 72.04 H new ATOM 0 HB2 PHE A 10 6.550 1.397 -0.580 1.00 65.32 H new ATOM 0 HB3 PHE A 10 8.216 1.051 -0.159 1.00 65.32 H new ATOM 0 HD1 PHE A 10 8.184 -0.797 1.991 1.00 23.32 H new ATOM 0 HD2 PHE A 10 5.426 -0.510 -1.244 1.00 73.42 H new ATOM 0 HE1 PHE A 10 7.633 -3.178 2.250 1.00 41.21 H new ATOM 0 HE2 PHE A 10 4.865 -2.886 -0.980 1.00 74.01 H new ATOM 0 HZ PHE A 10 5.966 -4.225 0.772 1.00 53.00 H new ATOM 167 N PRO A 11 9.287 2.643 1.772 1.00 2.41 N ATOM 168 CA PRO A 11 10.348 3.652 1.815 1.00 2.41 C ATOM 169 C PRO A 11 10.689 4.193 0.430 1.00 52.12 C ATOM 170 O PRO A 11 11.301 5.254 0.300 1.00 41.15 O ATOM 171 CB PRO A 11 11.540 2.891 2.400 1.00 35.40 C ATOM 172 CG PRO A 11 11.284 1.464 2.055 1.00 33.51 C ATOM 173 CD PRO A 11 9.789 1.293 2.083 1.00 35.33 C ATOM 0 HA PRO A 11 10.056 4.525 2.398 1.00 2.41 H new ATOM 0 HB2 PRO A 11 12.480 3.239 1.973 1.00 35.40 H new ATOM 0 HB3 PRO A 11 11.609 3.031 3.479 1.00 35.40 H new ATOM 0 HG2 PRO A 11 11.686 1.222 1.071 1.00 33.51 H new ATOM 0 HG3 PRO A 11 11.767 0.797 2.769 1.00 33.51 H new ATOM 0 HD2 PRO A 11 9.454 0.560 1.349 1.00 35.33 H new ATOM 0 HD3 PRO A 11 9.442 0.949 3.057 1.00 35.33 H new ATOM 178 N ASP A 12 10.292 3.457 -0.601 1.00 12.33 N ATOM 179 CA ASP A 12 10.554 3.863 -1.977 1.00 1.45 C ATOM 180 C ASP A 12 9.739 5.100 -2.342 1.00 40.40 C ATOM 181 O ASP A 12 10.237 6.013 -3.004 1.00 74.22 O ATOM 182 CB ASP A 12 10.230 2.720 -2.940 1.00 3.50 C ATOM 183 CG ASP A 12 10.547 3.069 -4.381 1.00 15.41 C ATOM 184 OD1 ASP A 12 10.043 2.374 -5.286 1.00 24.31 O ATOM 185 OD2 ASP A 12 11.304 4.039 -4.603 1.00 60.24 O ATOM 0 H ASP A 12 9.787 2.575 -0.511 1.00 12.33 H new ATOM 0 HA ASP A 12 11.612 4.109 -2.062 1.00 1.45 H new ATOM 0 HB2 ASP A 12 10.795 1.834 -2.651 1.00 3.50 H new ATOM 0 HB3 ASP A 12 9.174 2.466 -2.855 1.00 3.50 H new ATOM 189 N GLY A 13 8.482 5.125 -1.908 1.00 1.43 N ATOM 190 CA GLY A 13 7.619 6.255 -2.202 1.00 61.20 C ATOM 191 C GLY A 13 6.192 5.832 -2.487 1.00 0.43 C ATOM 192 O GLY A 13 5.266 6.638 -2.382 1.00 63.15 O ATOM 0 H GLY A 13 8.046 4.384 -1.359 1.00 1.43 H new ATOM 0 HA2 GLY A 13 7.629 6.946 -1.359 1.00 61.20 H new ATOM 0 HA3 GLY A 13 8.014 6.796 -3.062 1.00 61.20 H new ATOM 196 N ARG A 14 6.010 4.568 -2.854 1.00 34.31 N ATOM 197 CA ARG A 14 4.685 4.042 -3.159 1.00 61.24 C ATOM 198 C ARG A 14 3.825 3.973 -1.901 1.00 12.23 C ATOM 199 O ARG A 14 4.343 3.933 -0.785 1.00 2.53 O ATOM 200 CB ARG A 14 4.797 2.653 -3.791 1.00 35.22 C ATOM 201 CG ARG A 14 4.991 2.681 -5.297 1.00 71.10 C ATOM 202 CD ARG A 14 6.462 2.795 -5.669 1.00 72.31 C ATOM 203 NE ARG A 14 7.200 1.574 -5.356 1.00 3.14 N ATOM 204 CZ ARG A 14 7.186 0.490 -6.126 1.00 71.13 C ATOM 205 NH1 ARG A 14 6.476 0.477 -7.245 1.00 24.21 N ATOM 206 NH2 ARG A 14 7.884 -0.583 -5.774 1.00 34.14 N ATOM 0 H ARG A 14 6.765 3.888 -2.947 1.00 34.31 H new ATOM 0 HA ARG A 14 4.207 4.718 -3.868 1.00 61.24 H new ATOM 0 HB2 ARG A 14 5.633 2.123 -3.336 1.00 35.22 H new ATOM 0 HB3 ARG A 14 3.896 2.085 -3.560 1.00 35.22 H new ATOM 0 HG2 ARG A 14 4.573 1.775 -5.735 1.00 71.10 H new ATOM 0 HG3 ARG A 14 4.442 3.522 -5.720 1.00 71.10 H new ATOM 0 HD2 ARG A 14 6.551 3.010 -6.734 1.00 72.31 H new ATOM 0 HD3 ARG A 14 6.907 3.635 -5.136 1.00 72.31 H new ATOM 0 HE ARG A 14 7.756 1.552 -4.501 1.00 3.14 H new ATOM 0 HH11 ARG A 14 5.938 1.300 -7.518 1.00 24.21 H new ATOM 0 HH12 ARG A 14 6.467 -0.356 -7.834 1.00 24.21 H new ATOM 0 HH21 ARG A 14 8.431 -0.576 -4.913 1.00 34.14 H new ATOM 0 HH22 ARG A 14 7.873 -1.415 -6.365 1.00 34.14 H new TER 217 ARG A 14