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 147:sc= 0.521 USER MOD Single : A 3 HIS : no HD1:sc= -0.318 K(o=-0.32,f=-0.86) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.333 4.064 -1.430 1.00 72.15 N ATOM 2 CA CYS A 1 1.365 3.601 -0.442 1.00 5.12 C ATOM 3 C CYS A 1 0.112 3.054 -1.122 1.00 55.52 C ATOM 4 O CYS A 1 -0.231 3.459 -2.235 1.00 73.53 O ATOM 5 CB CYS A 1 0.986 4.741 0.506 1.00 12.22 C ATOM 6 SG CYS A 1 0.437 4.189 2.152 1.00 34.23 S ATOM 0 H3 CYS A 1 3.176 4.431 -0.944 1.00 72.15 H new ATOM 0 HA CYS A 1 1.827 2.798 0.132 1.00 5.12 H new ATOM 0 HB2 CYS A 1 1.845 5.402 0.624 1.00 12.22 H new ATOM 0 HB3 CYS A 1 0.191 5.330 0.049 1.00 12.22 H new ATOM 10 N THR A 2 -0.565 2.132 -0.448 1.00 12.32 N ATOM 11 CA THR A 2 -1.778 1.528 -0.986 1.00 11.25 C ATOM 12 C THR A 2 -3.015 2.316 -0.573 1.00 55.35 C ATOM 13 O THR A 2 -3.093 2.826 0.546 1.00 4.32 O ATOM 14 CB THR A 2 -1.933 0.068 -0.521 1.00 3.13 C ATOM 15 OG1 THR A 2 -0.726 -0.377 0.107 1.00 65.45 O ATOM 16 CG2 THR A 2 -2.268 -0.842 -1.693 1.00 22.33 C ATOM 0 H THR A 2 -0.294 1.786 0.473 1.00 12.32 H new ATOM 0 HA THR A 2 -1.685 1.547 -2.072 1.00 11.25 H new ATOM 0 HB THR A 2 -2.752 0.024 0.197 1.00 3.13 H new ATOM 0 HG1 THR A 2 -0.943 -1.017 0.817 1.00 65.45 H new ATOM 0 HG21 THR A 2 -2.372 -1.868 -1.339 1.00 22.33 H new ATOM 0 HG22 THR A 2 -3.204 -0.518 -2.149 1.00 22.33 H new ATOM 0 HG23 THR A 2 -1.468 -0.793 -2.432 1.00 22.33 H new ATOM 24 N HIS A 3 -3.981 2.414 -1.480 1.00 61.51 N ATOM 25 CA HIS A 3 -5.216 3.139 -1.209 1.00 50.43 C ATOM 26 C HIS A 3 -6.433 2.248 -1.442 1.00 22.35 C ATOM 27 O HIS A 3 -6.820 1.993 -2.583 1.00 73.43 O ATOM 28 CB HIS A 3 -5.306 4.386 -2.091 1.00 62.43 C ATOM 29 CG HIS A 3 -4.976 4.125 -3.529 1.00 15.55 C ATOM 30 ND1 HIS A 3 -3.685 3.983 -3.990 1.00 30.21 N ATOM 31 CD2 HIS A 3 -5.779 3.980 -4.609 1.00 15.41 C ATOM 32 CE1 HIS A 3 -3.706 3.764 -5.293 1.00 25.34 C ATOM 33 NE2 HIS A 3 -4.966 3.757 -5.694 1.00 72.33 N ATOM 0 H HIS A 3 -3.932 2.000 -2.411 1.00 61.51 H new ATOM 0 HA HIS A 3 -5.206 3.443 -0.162 1.00 50.43 H new ATOM 0 HB2 HIS A 3 -6.314 4.795 -2.026 1.00 62.43 H new ATOM 0 HB3 HIS A 3 -4.628 5.146 -1.703 1.00 62.43 H new ATOM 0 HD2 HIS A 3 -6.858 4.030 -4.616 1.00 15.41 H new ATOM 0 HE1 HIS A 3 -2.841 3.616 -5.923 1.00 25.34 H new ATOM 0 HE2 HIS A 3 -5.283 3.610 -6.652 1.00 72.33 H new HETATM 40 N DPN A 4 -7.032 1.776 -0.353 1.00 54.13 N HETATM 41 CA DPN A 4 -8.204 0.914 -0.439 1.00 74.51 C HETATM 42 C DPN A 4 -8.048 -0.308 0.463 1.00 51.31 C HETATM 43 O DPN A 4 -8.678 -0.398 1.516 1.00 53.31 O HETATM 44 CB DPN A 4 -9.465 1.691 -0.051 1.00 62.13 C HETATM 45 CG DPN A 4 -10.734 1.059 -0.547 1.00 32.55 C HETATM 46 CD1 DPN A 4 -11.760 0.752 0.333 1.00 60.01 C HETATM 47 CD2 DPN A 4 -10.901 0.769 -1.890 1.00 31.22 C HETATM 48 CE1 DPN A 4 -12.929 0.173 -0.122 1.00 42.42 C HETATM 49 CE2 DPN A 4 -12.068 0.187 -2.350 1.00 2.04 C HETATM 50 CZ DPN A 4 -13.082 -0.111 -1.463 1.00 65.54 C HETATM 0 HZ DPN A 4 -14.003 -0.570 -1.822 1.00 65.54 H new HETATM 0 HE2 DPN A 4 -12.187 -0.036 -3.410 1.00 2.04 H new HETATM 0 HE1 DPN A 4 -13.731 -0.059 0.579 1.00 42.42 H new HETATM 0 HD2 DPN A 4 -10.102 1.002 -2.594 1.00 31.22 H new HETATM 0 HD1 DPN A 4 -11.643 0.970 1.395 1.00 60.01 H new HETATM 0 HB3 DPN A 4 -9.511 1.775 1.035 1.00 62.13 H new HETATM 0 HB2 DPN A 4 -9.394 2.704 -0.447 1.00 62.13 H new HETATM 0 HA DPN A 4 -8.298 0.573 -1.470 1.00 74.51 H new HETATM 0 H DPN A 4 -6.254 1.520 0.255 1.00 54.13 H new HETATM 60 N MMO A 5 -7.204 -1.243 0.041 1.00 0.13 N HETATM 61 CA MMO A 5 -6.965 -2.459 0.810 1.00 52.13 C HETATM 62 C MMO A 5 -5.524 -2.511 1.309 1.00 12.14 C HETATM 63 O MMO A 5 -4.589 -2.198 0.571 1.00 32.12 O HETATM 64 CB MMO A 5 -7.266 -3.694 -0.042 1.00 11.21 C HETATM 65 CG MMO A 5 -6.022 -4.455 -0.471 1.00 52.01 C HETATM 66 CD MMO A 5 -6.368 -5.603 -1.408 1.00 75.10 C HETATM 67 NE MMO A 5 -6.934 -6.742 -0.692 1.00 71.42 N HETATM 68 CZ MMO A 5 -8.236 -6.901 -0.477 1.00 51.34 C HETATM 69 NH2 MMO A 5 -9.099 -5.997 -0.921 1.00 2.00 N HETATM 70 NH1 MMO A 5 -8.676 -7.965 0.182 1.00 52.11 N HETATM 71 CN MMO A 5 -6.495 -1.049 -1.232 1.00 43.23 C HETATM 0 HH22 MMO A 5 -10.098 -6.121 -0.755 1.00 2.00 H new HETATM 0 HH21 MMO A 5 -8.764 -5.178 -1.428 1.00 2.00 H new HETATM 0 HH11 MMO A 5 -9.693 -7.924 0.254 1.00 52.11 H new HETATM 0 HCG2 MMO A 5 -5.330 -3.774 -0.967 1.00 52.01 H new HETATM 0 HCG1 MMO A 5 -5.510 -4.844 0.409 1.00 52.01 H new HETATM 0 HCD2 MMO A 5 -7.079 -5.257 -2.158 1.00 75.10 H new HETATM 0 HCD1 MMO A 5 -5.471 -5.919 -1.941 1.00 75.10 H new HETATM 0 HCB2 MMO A 5 -7.916 -4.364 0.521 1.00 11.21 H new HETATM 0 HCB1 MMO A 5 -7.818 -3.387 -0.930 1.00 11.21 H new HETATM 0 HE MMO A 5 -6.296 -7.454 -0.337 1.00 71.42 H new HETATM 0 HC3 MMO A 5 -5.420 -1.050 -1.053 1.00 43.23 H new HETATM 0 HC2 MMO A 5 -6.750 -1.858 -1.917 1.00 43.23 H new HETATM 0 HC1 MMO A 5 -6.789 -0.096 -1.671 1.00 43.23 H new HETATM 0 HA MMO A 5 -7.631 -2.451 1.673 1.00 52.13 H new ATOM 87 N TRP A 6 -5.352 -2.904 2.566 1.00 21.44 N ATOM 88 CA TRP A 6 -4.025 -2.997 3.163 1.00 3.43 C ATOM 89 C TRP A 6 -3.241 -1.706 2.950 1.00 45.44 C ATOM 90 O TRP A 6 -2.314 -1.641 2.144 1.00 43.43 O ATOM 91 CB TRP A 6 -3.257 -4.179 2.569 1.00 51.44 C ATOM 92 CG TRP A 6 -3.448 -5.455 3.328 1.00 44.04 C ATOM 93 CD1 TRP A 6 -2.505 -6.130 4.049 1.00 72.50 C ATOM 94 CD2 TRP A 6 -4.660 -6.212 3.442 1.00 52.21 C ATOM 95 NE1 TRP A 6 -3.057 -7.260 4.604 1.00 10.31 N ATOM 96 CE2 TRP A 6 -4.376 -7.333 4.247 1.00 40.31 C ATOM 97 CE3 TRP A 6 -5.956 -6.049 2.943 1.00 73.03 C ATOM 98 CZ2 TRP A 6 -5.343 -8.285 4.561 1.00 14.13 C ATOM 99 CZ3 TRP A 6 -6.912 -6.996 3.255 1.00 13.23 C ATOM 100 CH2 TRP A 6 -6.601 -8.102 4.060 1.00 43.32 C ATOM 0 H TRP A 6 -6.115 -3.163 3.191 1.00 21.44 H new ATOM 0 HA TRP A 6 -4.146 -3.154 4.235 1.00 3.43 H new ATOM 0 HB2 TRP A 6 -3.575 -4.328 1.537 1.00 51.44 H new ATOM 0 HB3 TRP A 6 -2.195 -3.936 2.543 1.00 51.44 H new ATOM 0 HD1 TRP A 6 -1.477 -5.821 4.166 1.00 72.50 H new ATOM 0 HE1 TRP A 6 -2.563 -7.935 5.188 1.00 10.31 H new ATOM 0 HE3 TRP A 6 -6.205 -5.199 2.325 1.00 73.03 H new ATOM 0 HZ2 TRP A 6 -5.107 -9.138 5.179 1.00 14.13 H new ATOM 0 HZ3 TRP A 6 -7.916 -6.883 2.873 1.00 13.23 H new ATOM 0 HH2 TRP A 6 -7.372 -8.823 4.288 1.00 43.32 H new ATOM 110 N PRO A 7 -3.621 -0.655 3.691 1.00 50.45 N ATOM 111 CA PRO A 7 -2.965 0.654 3.601 1.00 42.22 C ATOM 112 C PRO A 7 -1.554 0.635 4.176 1.00 14.44 C ATOM 113 O PRO A 7 -1.353 0.881 5.365 1.00 41.52 O ATOM 114 CB PRO A 7 -3.872 1.563 4.440 1.00 53.31 C ATOM 115 CG PRO A 7 -4.544 0.644 5.400 1.00 71.13 C ATOM 116 CD PRO A 7 -4.718 -0.660 4.674 1.00 33.25 C ATOM 0 HA PRO A 7 -2.847 0.981 2.568 1.00 42.22 H new ATOM 0 HB2 PRO A 7 -3.294 2.327 4.961 1.00 53.31 H new ATOM 0 HB3 PRO A 7 -4.598 2.083 3.815 1.00 53.31 H new ATOM 0 HG2 PRO A 7 -3.943 0.512 6.300 1.00 71.13 H new ATOM 0 HG3 PRO A 7 -5.507 1.046 5.716 1.00 71.13 H new ATOM 0 HD2 PRO A 7 -4.645 -1.510 5.352 1.00 33.25 H new ATOM 0 HD3 PRO A 7 -5.692 -0.722 4.188 1.00 33.25 H new ATOM 121 N ILE A 8 -0.577 0.343 3.323 1.00 62.02 N ATOM 122 CA ILE A 8 0.817 0.294 3.745 1.00 44.51 C ATOM 123 C ILE A 8 1.700 1.128 2.824 1.00 73.34 C ATOM 124 O ILE A 8 1.575 1.068 1.601 1.00 41.51 O ATOM 125 CB ILE A 8 1.345 -1.151 3.772 1.00 75.43 C ATOM 126 CG1 ILE A 8 0.353 -2.069 4.493 1.00 1.12 C ATOM 127 CG2 ILE A 8 2.710 -1.205 4.448 1.00 43.12 C ATOM 128 CD1 ILE A 8 0.019 -1.615 5.895 1.00 55.35 C ATOM 0 H ILE A 8 -0.726 0.137 2.335 1.00 62.02 H new ATOM 0 HA ILE A 8 0.856 0.706 4.753 1.00 44.51 H new ATOM 0 HB ILE A 8 1.454 -1.500 2.745 1.00 75.43 H new ATOM 0 HG12 ILE A 8 -0.566 -2.126 3.910 1.00 1.12 H new ATOM 0 HG13 ILE A 8 0.767 -3.076 4.535 1.00 1.12 H new ATOM 0 HG21 ILE A 8 3.070 -2.234 4.459 1.00 43.12 H new ATOM 0 HG22 ILE A 8 3.414 -0.580 3.898 1.00 43.12 H new ATOM 0 HG23 ILE A 8 2.624 -0.840 5.471 1.00 43.12 H new ATOM 0 HD11 ILE A 8 -0.688 -2.312 6.344 1.00 55.35 H new ATOM 0 HD12 ILE A 8 0.929 -1.585 6.494 1.00 55.35 H new ATOM 0 HD13 ILE A 8 -0.425 -0.620 5.859 1.00 55.35 H new ATOM 139 N CYS A 9 2.595 1.909 3.422 1.00 10.10 N ATOM 140 CA CYS A 9 3.502 2.757 2.656 1.00 31.44 C ATOM 141 C CYS A 9 4.903 2.150 2.605 1.00 0.10 C ATOM 142 O CYS A 9 5.349 1.514 3.560 1.00 10.35 O ATOM 143 CB CYS A 9 3.565 4.157 3.268 1.00 44.20 C ATOM 144 SG CYS A 9 1.944 4.977 3.412 1.00 64.31 S ATOM 0 H CYS A 9 2.711 1.972 4.433 1.00 10.10 H new ATOM 0 HA CYS A 9 3.118 2.829 1.638 1.00 31.44 H new ATOM 0 HB2 CYS A 9 4.016 4.089 4.258 1.00 44.20 H new ATOM 0 HB3 CYS A 9 4.222 4.779 2.660 1.00 44.20 H new ATOM 148 N PHE A 10 5.587 2.351 1.485 1.00 34.22 N ATOM 149 CA PHE A 10 6.937 1.825 1.308 1.00 64.44 C ATOM 150 C PHE A 10 7.966 2.950 1.315 1.00 43.43 C ATOM 151 O PHE A 10 7.646 4.119 1.097 1.00 33.23 O ATOM 152 CB PHE A 10 7.032 1.039 -0.001 1.00 2.21 C ATOM 153 CG PHE A 10 6.633 -0.402 0.135 1.00 22.32 C ATOM 154 CD1 PHE A 10 7.230 -1.215 1.084 1.00 0.31 C ATOM 155 CD2 PHE A 10 5.657 -0.945 -0.690 1.00 74.21 C ATOM 156 CE1 PHE A 10 6.863 -2.542 1.211 1.00 54.03 C ATOM 157 CE2 PHE A 10 5.289 -2.272 -0.566 1.00 42.22 C ATOM 158 CZ PHE A 10 5.893 -3.071 0.384 1.00 64.11 C ATOM 0 H PHE A 10 5.230 2.874 0.685 1.00 34.22 H new ATOM 0 HA PHE A 10 7.152 1.157 2.142 1.00 64.44 H new ATOM 0 HB2 PHE A 10 6.397 1.515 -0.748 1.00 2.21 H new ATOM 0 HB3 PHE A 10 8.055 1.091 -0.373 1.00 2.21 H new ATOM 0 HD1 PHE A 10 7.991 -0.808 1.733 1.00 0.31 H new ATOM 0 HD2 PHE A 10 5.181 -0.325 -1.435 1.00 74.21 H new ATOM 0 HE1 PHE A 10 7.335 -3.164 1.957 1.00 54.03 H new ATOM 0 HE2 PHE A 10 4.528 -2.684 -1.213 1.00 42.22 H new ATOM 0 HZ PHE A 10 5.607 -4.108 0.480 1.00 64.11 H new ATOM 167 N PRO A 11 9.233 2.592 1.573 1.00 4.22 N ATOM 168 CA PRO A 11 10.335 3.557 1.615 1.00 75.54 C ATOM 169 C PRO A 11 10.670 4.115 0.237 1.00 3.01 C ATOM 170 O PRO A 11 11.341 5.140 0.118 1.00 41.50 O ATOM 171 CB PRO A 11 11.505 2.733 2.158 1.00 74.13 C ATOM 172 CG PRO A 11 11.183 1.327 1.788 1.00 33.32 C ATOM 173 CD PRO A 11 9.685 1.216 1.843 1.00 10.23 C ATOM 0 HA PRO A 11 10.091 4.429 2.222 1.00 75.54 H new ATOM 0 HB2 PRO A 11 12.451 3.051 1.719 1.00 74.13 H new ATOM 0 HB3 PRO A 11 11.601 2.846 3.238 1.00 74.13 H new ATOM 0 HG2 PRO A 11 11.555 1.091 0.791 1.00 33.32 H new ATOM 0 HG3 PRO A 11 11.652 0.625 2.478 1.00 33.32 H new ATOM 0 HD2 PRO A 11 9.306 0.515 1.099 1.00 10.23 H new ATOM 0 HD3 PRO A 11 9.343 0.864 2.816 1.00 10.23 H new ATOM 178 N ASP A 12 10.200 3.434 -0.801 1.00 2.51 N ATOM 179 CA ASP A 12 10.448 3.863 -2.174 1.00 41.22 C ATOM 180 C ASP A 12 9.575 5.061 -2.535 1.00 72.21 C ATOM 181 O ASP A 12 10.000 5.954 -3.265 1.00 20.21 O ATOM 182 CB ASP A 12 10.185 2.712 -3.147 1.00 13.11 C ATOM 183 CG ASP A 12 8.704 2.479 -3.380 1.00 13.04 C ATOM 184 OD1 ASP A 12 8.103 1.685 -2.628 1.00 70.52 O ATOM 185 OD2 ASP A 12 8.150 3.091 -4.317 1.00 53.54 O ATOM 0 H ASP A 12 9.645 2.582 -0.719 1.00 2.51 H new ATOM 0 HA ASP A 12 11.493 4.162 -2.252 1.00 41.22 H new ATOM 0 HB2 ASP A 12 10.671 2.926 -4.099 1.00 13.11 H new ATOM 0 HB3 ASP A 12 10.637 1.800 -2.757 1.00 13.11 H new ATOM 189 N GLY A 13 8.349 5.071 -2.019 1.00 34.40 N ATOM 190 CA GLY A 13 7.435 6.161 -2.300 1.00 44.15 C ATOM 191 C GLY A 13 6.120 5.682 -2.878 1.00 41.54 C ATOM 192 O GLY A 13 5.574 6.298 -3.794 1.00 72.22 O ATOM 0 H GLY A 13 7.973 4.343 -1.411 1.00 34.40 H new ATOM 0 HA2 GLY A 13 7.244 6.716 -1.382 1.00 44.15 H new ATOM 0 HA3 GLY A 13 7.904 6.853 -2.999 1.00 44.15 H new ATOM 196 N ARG A 14 5.607 4.577 -2.345 1.00 60.43 N ATOM 197 CA ARG A 14 4.349 4.012 -2.815 1.00 24.13 C ATOM 198 C ARG A 14 3.519 3.486 -1.648 1.00 34.14 C ATOM 199 O ARG A 14 3.985 2.653 -0.869 1.00 1.25 O ATOM 200 CB ARG A 14 4.612 2.888 -3.819 1.00 51.23 C ATOM 201 CG ARG A 14 3.355 2.368 -4.496 1.00 22.10 C ATOM 202 CD ARG A 14 3.595 1.019 -5.155 1.00 5.01 C ATOM 203 NE ARG A 14 2.348 0.391 -5.586 1.00 12.23 N ATOM 204 CZ ARG A 14 2.299 -0.713 -6.322 1.00 63.20 C ATOM 205 NH1 ARG A 14 3.419 -1.311 -6.704 1.00 1.44 N ATOM 206 NH2 ARG A 14 1.125 -1.222 -6.677 1.00 73.32 N ATOM 0 H ARG A 14 6.045 4.055 -1.586 1.00 60.43 H new ATOM 0 HA ARG A 14 3.786 4.804 -3.309 1.00 24.13 H new ATOM 0 HB2 ARG A 14 5.302 3.248 -4.582 1.00 51.23 H new ATOM 0 HB3 ARG A 14 5.106 2.063 -3.306 1.00 51.23 H new ATOM 0 HG2 ARG A 14 2.555 2.278 -3.761 1.00 22.10 H new ATOM 0 HG3 ARG A 14 3.020 3.086 -5.245 1.00 22.10 H new ATOM 0 HD2 ARG A 14 4.252 1.147 -6.015 1.00 5.01 H new ATOM 0 HD3 ARG A 14 4.110 0.360 -4.456 1.00 5.01 H new ATOM 0 HE ARG A 14 1.468 0.824 -5.306 1.00 12.23 H new ATOM 0 HH11 ARG A 14 4.322 -0.923 -6.432 1.00 1.44 H new ATOM 0 HH12 ARG A 14 3.377 -2.159 -7.269 1.00 1.44 H new ATOM 0 HH21 ARG A 14 0.261 -0.765 -6.384 1.00 73.32 H new ATOM 0 HH22 ARG A 14 1.087 -2.070 -7.242 1.00 73.32 H new TER 217 ARG A 14