USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, 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 5 MMO H2 : A 5 MMO N : A 4 DPN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 152:sc= 0.114 (180deg=0.0215) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00841 USER MOD Single : A 3 HIS : no HD1:sc= -0.202 X(o=-0.2,f=-0.51) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.364 4.324 -1.917 1.00 3.10 N ATOM 2 CA CYS A 1 1.367 3.968 -0.916 1.00 32.33 C ATOM 3 C CYS A 1 0.090 3.456 -1.578 1.00 52.41 C ATOM 4 O CYS A 1 -0.295 3.920 -2.651 1.00 11.25 O ATOM 5 CB CYS A 1 1.049 5.175 -0.030 1.00 4.02 C ATOM 6 SG CYS A 1 2.475 5.802 0.913 1.00 25.43 S ATOM 0 H3 CYS A 1 2.985 5.068 -1.539 1.00 3.10 H new ATOM 0 HA CYS A 1 1.778 3.171 -0.297 1.00 32.33 H new ATOM 0 HB2 CYS A 1 0.659 5.978 -0.655 1.00 4.02 H new ATOM 0 HB3 CYS A 1 0.258 4.901 0.668 1.00 4.02 H new ATOM 10 N THR A 2 -0.565 2.500 -0.927 1.00 11.52 N ATOM 11 CA THR A 2 -1.797 1.926 -1.451 1.00 23.04 C ATOM 12 C THR A 2 -3.013 2.446 -0.691 1.00 62.01 C ATOM 13 O THR A 2 -2.892 2.947 0.426 1.00 32.11 O ATOM 14 CB THR A 2 -1.778 0.387 -1.375 1.00 74.34 C ATOM 15 OG1 THR A 2 -1.502 -0.031 -0.032 1.00 2.14 O ATOM 16 CG2 THR A 2 -0.732 -0.189 -2.315 1.00 1.42 C ATOM 0 H THR A 2 -0.262 2.107 -0.036 1.00 11.52 H new ATOM 0 HA THR A 2 -1.867 2.230 -2.496 1.00 23.04 H new ATOM 0 HB THR A 2 -2.757 0.017 -1.678 1.00 74.34 H new ATOM 0 HG1 THR A 2 -1.493 -1.010 0.011 1.00 2.14 H new ATOM 0 HG21 THR A 2 -0.738 -1.277 -2.243 1.00 1.42 H new ATOM 0 HG22 THR A 2 -0.960 0.108 -3.339 1.00 1.42 H new ATOM 0 HG23 THR A 2 0.253 0.188 -2.038 1.00 1.42 H new ATOM 24 N HIS A 3 -4.184 2.325 -1.307 1.00 42.20 N ATOM 25 CA HIS A 3 -5.424 2.782 -0.688 1.00 1.25 C ATOM 26 C HIS A 3 -6.590 1.881 -1.078 1.00 65.51 C ATOM 27 O HIS A 3 -6.851 1.658 -2.261 1.00 74.33 O ATOM 28 CB HIS A 3 -5.720 4.225 -1.098 1.00 43.14 C ATOM 29 CG HIS A 3 -5.907 4.403 -2.572 1.00 23.21 C ATOM 30 ND1 HIS A 3 -4.861 4.381 -3.471 1.00 64.12 N ATOM 31 CD2 HIS A 3 -7.027 4.606 -3.305 1.00 10.20 C ATOM 32 CE1 HIS A 3 -5.330 4.563 -4.693 1.00 44.42 C ATOM 33 NE2 HIS A 3 -6.642 4.702 -4.620 1.00 32.13 N ATOM 0 H HIS A 3 -4.301 1.915 -2.234 1.00 42.20 H new ATOM 0 HA HIS A 3 -5.300 2.737 0.394 1.00 1.25 H new ATOM 0 HB2 HIS A 3 -6.619 4.563 -0.583 1.00 43.14 H new ATOM 0 HB3 HIS A 3 -4.902 4.864 -0.764 1.00 43.14 H new ATOM 0 HD2 HIS A 3 -8.036 4.679 -2.926 1.00 10.20 H new ATOM 0 HE1 HIS A 3 -4.741 4.593 -5.598 1.00 44.42 H new ATOM 0 HE2 HIS A 3 -7.267 4.856 -5.411 1.00 32.13 H new HETATM 40 N DPN A 4 -7.292 1.362 -0.075 1.00 21.31 N HETATM 41 CA DPN A 4 -8.432 0.484 -0.312 1.00 72.50 C HETATM 42 C DPN A 4 -8.366 -0.748 0.587 1.00 0.15 C HETATM 43 O DPN A 4 -9.128 -0.869 1.546 1.00 34.51 O HETATM 44 CB DPN A 4 -9.742 1.237 -0.071 1.00 62.20 C HETATM 45 CG DPN A 4 -10.902 0.690 -0.853 1.00 73.30 C HETATM 46 CD1 DPN A 4 -11.274 -0.640 -0.727 1.00 34.41 C HETATM 47 CD2 DPN A 4 -11.620 1.504 -1.715 1.00 73.12 C HETATM 48 CE1 DPN A 4 -12.340 -1.144 -1.446 1.00 33.34 C HETATM 49 CE2 DPN A 4 -12.687 1.004 -2.436 1.00 72.43 C HETATM 50 CZ DPN A 4 -13.047 -0.324 -2.302 1.00 73.14 C HETATM 0 HZ DPN A 4 -13.887 -0.722 -2.871 1.00 73.14 H new HETATM 0 HE2 DPN A 4 -13.244 1.655 -3.109 1.00 72.43 H new HETATM 0 HE1 DPN A 4 -12.623 -2.191 -1.337 1.00 33.34 H new HETATM 0 HD2 DPN A 4 -11.339 2.551 -1.825 1.00 73.12 H new HETATM 0 HD1 DPN A 4 -10.720 -1.294 -0.054 1.00 34.41 H new HETATM 0 HB3 DPN A 4 -9.982 1.201 0.992 1.00 62.20 H new HETATM 0 HB2 DPN A 4 -9.602 2.286 -0.331 1.00 62.20 H new HETATM 0 HA DPN A 4 -8.396 0.156 -1.351 1.00 72.50 H new HETATM 0 H DPN A 4 -6.589 1.109 0.619 1.00 21.31 H new HETATM 60 N MMO A 5 -7.451 -1.657 0.268 1.00 22.32 N HETATM 61 CA MMO A 5 -7.286 -2.879 1.046 1.00 14.45 C HETATM 62 C MMO A 5 -5.877 -2.968 1.627 1.00 14.43 C HETATM 63 O MMO A 5 -4.898 -3.098 0.890 1.00 63.01 O HETATM 64 CB MMO A 5 -7.567 -4.105 0.176 1.00 2.10 C HETATM 65 CG MMO A 5 -9.047 -4.344 -0.080 1.00 52.15 C HETATM 66 CD MMO A 5 -9.675 -5.175 1.027 1.00 64.14 C HETATM 67 NE MMO A 5 -9.884 -4.396 2.246 1.00 23.41 N HETATM 68 CZ MMO A 5 -10.889 -3.543 2.410 1.00 0.01 C HETATM 69 NH2 MMO A 5 -11.773 -3.358 1.438 1.00 31.31 N HETATM 70 NH1 MMO A 5 -11.011 -2.872 3.548 1.00 12.42 N HETATM 71 CN MMO A 5 -6.585 -1.425 -0.898 1.00 73.22 C HETATM 0 HH22 MMO A 5 -12.543 -2.702 1.567 1.00 31.31 H new HETATM 0 HH21 MMO A 5 -11.682 -3.872 0.561 1.00 31.31 H new HETATM 0 HH11 MMO A 5 -11.831 -2.268 3.501 1.00 12.42 H new HETATM 0 HCG2 MMO A 5 -9.564 -3.387 -0.156 1.00 52.15 H new HETATM 0 HCG1 MMO A 5 -9.175 -4.852 -1.036 1.00 52.15 H new HETATM 0 HCD2 MMO A 5 -10.630 -5.574 0.684 1.00 64.14 H new HETATM 0 HCD1 MMO A 5 -9.034 -6.028 1.248 1.00 64.14 H new HETATM 0 HCB2 MMO A 5 -7.056 -3.987 -0.780 1.00 2.10 H new HETATM 0 HCB1 MMO A 5 -7.143 -4.986 0.657 1.00 2.10 H new HETATM 0 HE MMO A 5 -9.222 -4.514 3.013 1.00 23.41 H new HETATM 0 HC3 MMO A 5 -5.543 -1.404 -0.579 1.00 73.22 H new HETATM 0 HC2 MMO A 5 -6.727 -2.228 -1.622 1.00 73.22 H new HETATM 0 HC1 MMO A 5 -6.843 -0.471 -1.359 1.00 73.22 H new HETATM 0 HA MMO A 5 -8.000 -2.854 1.869 1.00 14.45 H new ATOM 87 N TRP A 6 -5.782 -2.893 2.948 1.00 23.10 N ATOM 88 CA TRP A 6 -4.492 -2.964 3.627 1.00 33.21 C ATOM 89 C TRP A 6 -3.568 -1.847 3.156 1.00 25.52 C ATOM 90 O TRP A 6 -2.596 -2.077 2.435 1.00 54.13 O ATOM 91 CB TRP A 6 -3.837 -4.325 3.380 1.00 53.44 C ATOM 92 CG TRP A 6 -4.332 -5.398 4.303 1.00 52.14 C ATOM 93 CD1 TRP A 6 -4.003 -5.563 5.618 1.00 32.33 C ATOM 94 CD2 TRP A 6 -5.242 -6.454 3.979 1.00 44.00 C ATOM 95 NE1 TRP A 6 -4.654 -6.661 6.131 1.00 41.23 N ATOM 96 CE2 TRP A 6 -5.421 -7.223 5.145 1.00 40.14 C ATOM 97 CE3 TRP A 6 -5.925 -6.825 2.816 1.00 53.54 C ATOM 98 CZ2 TRP A 6 -6.253 -8.338 5.181 1.00 31.43 C ATOM 99 CZ3 TRP A 6 -6.750 -7.932 2.854 1.00 42.52 C ATOM 100 CH2 TRP A 6 -6.909 -8.677 4.029 1.00 65.44 C ATOM 0 H TRP A 6 -6.582 -2.783 3.572 1.00 23.10 H new ATOM 0 HA TRP A 6 -4.664 -2.841 4.696 1.00 33.21 H new ATOM 0 HB2 TRP A 6 -4.022 -4.628 2.349 1.00 53.44 H new ATOM 0 HB3 TRP A 6 -2.757 -4.227 3.494 1.00 53.44 H new ATOM 0 HD1 TRP A 6 -3.331 -4.926 6.173 1.00 32.33 H new ATOM 0 HE1 TRP A 6 -4.578 -7.001 7.090 1.00 41.23 H new ATOM 0 HE3 TRP A 6 -5.809 -6.256 1.905 1.00 53.54 H new ATOM 0 HZ2 TRP A 6 -6.376 -8.915 6.086 1.00 31.43 H new ATOM 0 HZ3 TRP A 6 -7.282 -8.228 1.962 1.00 42.52 H new ATOM 0 HH2 TRP A 6 -7.563 -9.537 4.026 1.00 65.44 H new ATOM 110 N PRO A 7 -3.873 -0.608 3.571 1.00 30.22 N ATOM 111 CA PRO A 7 -3.080 0.568 3.204 1.00 70.42 C ATOM 112 C PRO A 7 -1.711 0.575 3.873 1.00 11.42 C ATOM 113 O PRO A 7 -1.607 0.493 5.097 1.00 51.54 O ATOM 114 CB PRO A 7 -3.927 1.737 3.706 1.00 4.40 C ATOM 115 CG PRO A 7 -4.745 1.165 4.812 1.00 51.51 C ATOM 116 CD PRO A 7 -5.017 -0.263 4.431 1.00 72.42 C ATOM 0 HA PRO A 7 -2.873 0.603 2.134 1.00 70.42 H new ATOM 0 HB2 PRO A 7 -3.301 2.556 4.060 1.00 4.40 H new ATOM 0 HB3 PRO A 7 -4.558 2.138 2.913 1.00 4.40 H new ATOM 0 HG2 PRO A 7 -4.211 1.221 5.761 1.00 51.51 H new ATOM 0 HG3 PRO A 7 -5.675 1.720 4.936 1.00 51.51 H new ATOM 0 HD2 PRO A 7 -5.071 -0.910 5.307 1.00 72.42 H new ATOM 0 HD3 PRO A 7 -5.964 -0.364 3.901 1.00 72.42 H new ATOM 121 N ILE A 8 -0.662 0.674 3.064 1.00 11.33 N ATOM 122 CA ILE A 8 0.702 0.694 3.579 1.00 63.12 C ATOM 123 C ILE A 8 1.568 1.681 2.803 1.00 41.03 C ATOM 124 O ILE A 8 1.148 2.224 1.781 1.00 54.04 O ATOM 125 CB ILE A 8 1.348 -0.702 3.515 1.00 11.34 C ATOM 126 CG1 ILE A 8 1.411 -1.191 2.065 1.00 74.40 C ATOM 127 CG2 ILE A 8 0.575 -1.686 4.379 1.00 72.41 C ATOM 128 CD1 ILE A 8 2.698 -0.824 1.358 1.00 21.32 C ATOM 0 H ILE A 8 -0.730 0.742 2.049 1.00 11.33 H new ATOM 0 HA ILE A 8 0.642 1.009 4.621 1.00 63.12 H new ATOM 0 HB ILE A 8 2.365 -0.634 3.901 1.00 11.34 H new ATOM 0 HG12 ILE A 8 1.294 -2.275 2.050 1.00 74.40 H new ATOM 0 HG13 ILE A 8 0.570 -0.772 1.512 1.00 74.40 H new ATOM 0 HG21 ILE A 8 1.045 -2.668 4.322 1.00 72.41 H new ATOM 0 HG22 ILE A 8 0.577 -1.342 5.413 1.00 72.41 H new ATOM 0 HG23 ILE A 8 -0.453 -1.755 4.022 1.00 72.41 H new ATOM 0 HD11 ILE A 8 2.672 -1.202 0.336 1.00 21.32 H new ATOM 0 HD12 ILE A 8 2.807 0.260 1.341 1.00 21.32 H new ATOM 0 HD13 ILE A 8 3.543 -1.265 1.887 1.00 21.32 H new ATOM 139 N CYS A 9 2.782 1.906 3.295 1.00 3.34 N ATOM 140 CA CYS A 9 3.712 2.826 2.648 1.00 22.13 C ATOM 141 C CYS A 9 5.092 2.194 2.506 1.00 54.30 C ATOM 142 O CYS A 9 5.634 1.640 3.462 1.00 5.21 O ATOM 143 CB CYS A 9 3.812 4.127 3.445 1.00 42.54 C ATOM 144 SG CYS A 9 2.572 5.380 2.986 1.00 62.33 S ATOM 0 H CYS A 9 3.145 1.464 4.140 1.00 3.34 H new ATOM 0 HA CYS A 9 3.331 3.048 1.651 1.00 22.13 H new ATOM 0 HB2 CYS A 9 3.707 3.899 4.506 1.00 42.54 H new ATOM 0 HB3 CYS A 9 4.807 4.549 3.307 1.00 42.54 H new ATOM 148 N PHE A 10 5.656 2.283 1.306 1.00 14.21 N ATOM 149 CA PHE A 10 6.976 1.720 1.038 1.00 43.02 C ATOM 150 C PHE A 10 8.066 2.764 1.252 1.00 44.14 C ATOM 151 O PHE A 10 7.816 3.970 1.252 1.00 23.00 O ATOM 152 CB PHE A 10 7.043 1.182 -0.393 1.00 0.21 C ATOM 153 CG PHE A 10 6.561 -0.235 -0.524 1.00 51.31 C ATOM 154 CD1 PHE A 10 7.103 -1.239 0.264 1.00 13.32 C ATOM 155 CD2 PHE A 10 5.568 -0.563 -1.431 1.00 10.25 C ATOM 156 CE1 PHE A 10 6.662 -2.544 0.145 1.00 11.31 C ATOM 157 CE2 PHE A 10 5.124 -1.866 -1.553 1.00 60.33 C ATOM 158 CZ PHE A 10 5.672 -2.860 -0.764 1.00 54.32 C ATOM 0 H PHE A 10 5.221 2.739 0.504 1.00 14.21 H new ATOM 0 HA PHE A 10 7.142 0.899 1.736 1.00 43.02 H new ATOM 0 HB2 PHE A 10 6.445 1.822 -1.042 1.00 0.21 H new ATOM 0 HB3 PHE A 10 8.072 1.242 -0.747 1.00 0.21 H new ATOM 0 HD1 PHE A 10 7.877 -0.999 0.978 1.00 13.32 H new ATOM 0 HD2 PHE A 10 5.135 0.208 -2.051 1.00 10.25 H new ATOM 0 HE1 PHE A 10 7.093 -3.317 0.764 1.00 11.31 H new ATOM 0 HE2 PHE A 10 4.349 -2.108 -2.265 1.00 60.33 H new ATOM 0 HZ PHE A 10 5.327 -3.879 -0.858 1.00 54.32 H new ATOM 167 N PRO A 11 9.308 2.292 1.439 1.00 44.43 N ATOM 168 CA PRO A 11 10.464 3.169 1.658 1.00 0.43 C ATOM 169 C PRO A 11 10.843 3.949 0.406 1.00 20.25 C ATOM 170 O PRO A 11 11.337 5.075 0.489 1.00 1.32 O ATOM 171 CB PRO A 11 11.579 2.194 2.040 1.00 51.32 C ATOM 172 CG PRO A 11 11.183 0.900 1.418 1.00 54.24 C ATOM 173 CD PRO A 11 9.680 0.868 1.451 1.00 63.01 C ATOM 0 HA PRO A 11 10.265 3.927 2.415 1.00 0.43 H new ATOM 0 HB2 PRO A 11 12.546 2.533 1.667 1.00 51.32 H new ATOM 0 HB3 PRO A 11 11.670 2.101 3.122 1.00 51.32 H new ATOM 0 HG2 PRO A 11 11.553 0.829 0.395 1.00 54.24 H new ATOM 0 HG3 PRO A 11 11.604 0.058 1.968 1.00 54.24 H new ATOM 0 HD2 PRO A 11 9.270 0.338 0.591 1.00 63.01 H new ATOM 0 HD3 PRO A 11 9.308 0.363 2.343 1.00 63.01 H new ATOM 178 N ASP A 12 10.612 3.347 -0.757 1.00 75.05 N ATOM 179 CA ASP A 12 10.930 3.987 -2.027 1.00 43.14 C ATOM 180 C ASP A 12 10.000 5.167 -2.288 1.00 43.43 C ATOM 181 O ASP A 12 10.357 6.109 -2.992 1.00 12.14 O ATOM 182 CB ASP A 12 10.826 2.977 -3.170 1.00 12.15 C ATOM 183 CG ASP A 12 11.571 3.429 -4.411 1.00 62.45 C ATOM 184 OD1 ASP A 12 10.908 3.781 -5.408 1.00 4.21 O ATOM 185 OD2 ASP A 12 12.821 3.427 -4.386 1.00 21.21 O ATOM 0 H ASP A 12 10.205 2.416 -0.845 1.00 75.05 H new ATOM 0 HA ASP A 12 11.953 4.359 -1.973 1.00 43.14 H new ATOM 0 HB2 ASP A 12 11.224 2.017 -2.840 1.00 12.15 H new ATOM 0 HB3 ASP A 12 9.776 2.819 -3.417 1.00 12.15 H new ATOM 189 N GLY A 13 8.801 5.108 -1.716 1.00 73.21 N ATOM 190 CA GLY A 13 7.837 6.178 -1.898 1.00 73.22 C ATOM 191 C GLY A 13 6.665 5.757 -2.762 1.00 45.32 C ATOM 192 O GLY A 13 6.572 6.144 -3.926 1.00 43.25 O ATOM 0 H GLY A 13 8.480 4.338 -1.129 1.00 73.21 H new ATOM 0 HA2 GLY A 13 7.470 6.502 -0.924 1.00 73.22 H new ATOM 0 HA3 GLY A 13 8.332 7.036 -2.354 1.00 73.22 H new ATOM 196 N ARG A 14 5.765 4.964 -2.191 1.00 63.44 N ATOM 197 CA ARG A 14 4.594 4.489 -2.916 1.00 50.44 C ATOM 198 C ARG A 14 3.599 3.823 -1.968 1.00 10.12 C ATOM 199 O ARG A 14 3.911 2.815 -1.333 1.00 70.01 O ATOM 200 CB ARG A 14 5.009 3.504 -4.010 1.00 34.04 C ATOM 201 CG ARG A 14 3.835 2.890 -4.757 1.00 1.50 C ATOM 202 CD ARG A 14 4.278 2.251 -6.063 1.00 63.12 C ATOM 203 NE ARG A 14 3.200 1.494 -6.694 1.00 34.42 N ATOM 204 CZ ARG A 14 2.811 0.291 -6.288 1.00 11.01 C ATOM 205 NH1 ARG A 14 3.407 -0.287 -5.255 1.00 31.21 N ATOM 206 NH2 ARG A 14 1.823 -0.333 -6.915 1.00 30.32 N ATOM 0 H ARG A 14 5.825 4.637 -1.227 1.00 63.44 H new ATOM 0 HA ARG A 14 4.110 5.350 -3.376 1.00 50.44 H new ATOM 0 HB2 ARG A 14 5.654 4.017 -4.723 1.00 34.04 H new ATOM 0 HB3 ARG A 14 5.601 2.706 -3.562 1.00 34.04 H new ATOM 0 HG2 ARG A 14 3.355 2.140 -4.128 1.00 1.50 H new ATOM 0 HG3 ARG A 14 3.090 3.659 -4.961 1.00 1.50 H new ATOM 0 HD2 ARG A 14 4.625 3.026 -6.746 1.00 63.12 H new ATOM 0 HD3 ARG A 14 5.124 1.590 -5.875 1.00 63.12 H new ATOM 0 HE ARG A 14 2.719 1.912 -7.490 1.00 34.42 H new ATOM 0 HH11 ARG A 14 4.166 0.192 -4.770 1.00 31.21 H new ATOM 0 HH12 ARG A 14 3.107 -1.211 -4.945 1.00 31.21 H new ATOM 0 HH21 ARG A 14 1.362 0.111 -7.709 1.00 30.32 H new ATOM 0 HH22 ARG A 14 1.524 -1.257 -6.603 1.00 30.32 H new TER 217 ARG A 14