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+ 153:sc= 0.529 (180deg=0.164) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.268 USER MOD Single : A 3 HIS : no HD1:sc= -0.393 K(o=-0.39,f=-0.89) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.418 4.398 -1.325 1.00 14.33 N ATOM 2 CA CYS A 1 1.359 3.809 -0.516 1.00 4.40 C ATOM 3 C CYS A 1 0.200 3.343 -1.391 1.00 24.12 C ATOM 4 O CYS A 1 0.007 3.839 -2.502 1.00 3.03 O ATOM 5 CB CYS A 1 0.856 4.820 0.518 1.00 5.30 C ATOM 6 SG CYS A 1 2.183 5.690 1.414 1.00 30.32 S ATOM 0 H3 CYS A 1 2.947 5.089 -0.755 1.00 14.33 H new ATOM 0 HA CYS A 1 1.772 2.943 0.002 1.00 4.40 H new ATOM 0 HB2 CYS A 1 0.229 5.556 0.015 1.00 5.30 H new ATOM 0 HB3 CYS A 1 0.224 4.302 1.239 1.00 5.30 H new ATOM 10 N THR A 2 -0.571 2.387 -0.884 1.00 73.22 N ATOM 11 CA THR A 2 -1.709 1.851 -1.620 1.00 52.33 C ATOM 12 C THR A 2 -2.979 2.638 -1.314 1.00 15.44 C ATOM 13 O THR A 2 -2.932 3.687 -0.670 1.00 62.20 O ATOM 14 CB THR A 2 -1.946 0.365 -1.286 1.00 2.43 C ATOM 15 OG1 THR A 2 -2.835 -0.215 -2.246 1.00 64.40 O ATOM 16 CG2 THR A 2 -2.528 0.210 0.111 1.00 3.44 C ATOM 0 H THR A 2 -0.428 1.967 0.035 1.00 73.22 H new ATOM 0 HA THR A 2 -1.473 1.943 -2.680 1.00 52.33 H new ATOM 0 HB THR A 2 -0.986 -0.151 -1.321 1.00 2.43 H new ATOM 0 HG1 THR A 2 -2.980 -1.160 -2.029 1.00 64.40 H new ATOM 0 HG21 THR A 2 -2.687 -0.847 0.324 1.00 3.44 H new ATOM 0 HG22 THR A 2 -1.836 0.628 0.842 1.00 3.44 H new ATOM 0 HG23 THR A 2 -3.480 0.738 0.169 1.00 3.44 H new ATOM 24 N HIS A 3 -4.113 2.123 -1.780 1.00 42.42 N ATOM 25 CA HIS A 3 -5.399 2.778 -1.555 1.00 31.34 C ATOM 26 C HIS A 3 -6.547 1.784 -1.697 1.00 34.22 C ATOM 27 O HIS A 3 -6.877 1.355 -2.801 1.00 11.43 O ATOM 28 CB HIS A 3 -5.585 3.934 -2.540 1.00 3.45 C ATOM 29 CG HIS A 3 -5.341 3.551 -3.967 1.00 13.31 C ATOM 30 ND1 HIS A 3 -4.081 3.326 -4.482 1.00 71.23 N ATOM 31 CD2 HIS A 3 -6.204 3.350 -4.991 1.00 55.15 C ATOM 32 CE1 HIS A 3 -4.180 3.006 -5.758 1.00 2.22 C ATOM 33 NE2 HIS A 3 -5.458 3.015 -6.092 1.00 74.31 N ATOM 0 H HIS A 3 -4.168 1.256 -2.315 1.00 42.42 H new ATOM 0 HA HIS A 3 -5.406 3.171 -0.538 1.00 31.34 H new ATOM 0 HB2 HIS A 3 -6.599 4.322 -2.445 1.00 3.45 H new ATOM 0 HB3 HIS A 3 -4.908 4.744 -2.269 1.00 3.45 H new ATOM 0 HD2 HIS A 3 -7.280 3.437 -4.949 1.00 55.15 H new ATOM 0 HE1 HIS A 3 -3.356 2.776 -6.417 1.00 2.22 H new ATOM 0 HE2 HIS A 3 -5.830 2.807 -7.019 1.00 74.31 H new HETATM 40 N DPN A 4 -7.150 1.422 -0.570 1.00 25.51 N HETATM 41 CA DPN A 4 -8.260 0.478 -0.568 1.00 5.40 C HETATM 42 C DPN A 4 -8.064 -0.594 0.501 1.00 40.32 C HETATM 43 O DPN A 4 -8.716 -0.571 1.546 1.00 10.22 O HETATM 44 CB DPN A 4 -9.581 1.215 -0.329 1.00 60.52 C HETATM 45 CG DPN A 4 -10.070 1.974 -1.528 1.00 21.02 C HETATM 46 CD1 DPN A 4 -10.523 1.304 -2.654 1.00 33.30 C HETATM 47 CD2 DPN A 4 -10.074 3.360 -1.533 1.00 34.22 C HETATM 48 CE1 DPN A 4 -10.972 2.000 -3.760 1.00 53.30 C HETATM 49 CE2 DPN A 4 -10.522 4.061 -2.637 1.00 24.20 C HETATM 50 CZ DPN A 4 -10.972 3.379 -3.751 1.00 43.31 C HETATM 0 HZ DPN A 4 -11.327 3.930 -4.622 1.00 43.31 H new HETATM 0 HE2 DPN A 4 -10.520 5.151 -2.629 1.00 24.20 H new HETATM 0 HE1 DPN A 4 -11.326 1.460 -4.638 1.00 53.30 H new HETATM 0 HD2 DPN A 4 -9.720 3.903 -0.657 1.00 34.22 H new HETATM 0 HD1 DPN A 4 -10.525 0.214 -2.667 1.00 33.30 H new HETATM 0 HB3 DPN A 4 -10.342 0.493 -0.031 1.00 60.52 H new HETATM 0 HB2 DPN A 4 -9.456 1.908 0.503 1.00 60.52 H new HETATM 0 HA DPN A 4 -8.291 -0.009 -1.543 1.00 5.40 H new HETATM 0 H DPN A 4 -6.382 1.307 0.091 1.00 25.51 H new HETATM 60 N MMO A 5 -7.157 -1.529 0.232 1.00 0.33 N HETATM 61 CA MMO A 5 -6.872 -2.607 1.170 1.00 1.40 C HETATM 62 C MMO A 5 -5.458 -2.482 1.729 1.00 31.20 C HETATM 63 O MMO A 5 -4.594 -1.852 1.121 1.00 51.25 O HETATM 64 CB MMO A 5 -7.044 -3.964 0.486 1.00 32.30 C HETATM 65 CG MMO A 5 -8.308 -4.068 -0.351 1.00 32.35 C HETATM 66 CD MMO A 5 -9.553 -3.828 0.487 1.00 22.53 C HETATM 67 NE MMO A 5 -9.609 -4.709 1.651 1.00 55.50 N HETATM 68 CZ MMO A 5 -10.431 -4.521 2.677 1.00 54.00 C HETATM 69 NH2 MMO A 5 -11.266 -3.490 2.680 1.00 34.40 N HETATM 70 NH1 MMO A 5 -10.420 -5.366 3.700 1.00 43.41 N HETATM 71 CN MMO A 5 -6.426 -1.473 -1.041 1.00 21.24 C HETATM 0 HH22 MMO A 5 -11.897 -3.347 3.469 1.00 34.40 H new HETATM 0 HH21 MMO A 5 -11.277 -2.841 1.894 1.00 34.40 H new HETATM 0 HH11 MMO A 5 -11.109 -5.072 4.392 1.00 43.41 H new HETATM 0 HCG2 MMO A 5 -8.269 -3.341 -1.163 1.00 32.35 H new HETATM 0 HCG1 MMO A 5 -8.362 -5.055 -0.810 1.00 32.35 H new HETATM 0 HCD2 MMO A 5 -9.573 -2.789 0.817 1.00 22.53 H new HETATM 0 HCD1 MMO A 5 -10.439 -3.984 -0.128 1.00 22.53 H new HETATM 0 HCB2 MMO A 5 -6.180 -4.152 -0.151 1.00 32.30 H new HETATM 0 HCB1 MMO A 5 -7.056 -4.745 1.246 1.00 32.30 H new HETATM 0 HE MMO A 5 -8.982 -5.513 1.677 1.00 55.50 H new HETATM 0 HC3 MMO A 5 -5.358 -1.384 -0.844 1.00 21.24 H new HETATM 0 HC2 MMO A 5 -6.615 -2.383 -1.610 1.00 21.24 H new HETATM 0 HC1 MMO A 5 -6.762 -0.610 -1.616 1.00 21.24 H new HETATM 0 HA MMO A 5 -7.578 -2.532 1.997 1.00 1.40 H new ATOM 87 N TRP A 6 -5.232 -3.087 2.889 1.00 44.41 N ATOM 88 CA TRP A 6 -3.922 -3.042 3.531 1.00 12.14 C ATOM 89 C TRP A 6 -3.255 -1.689 3.313 1.00 34.44 C ATOM 90 O TRP A 6 -2.348 -1.541 2.494 1.00 24.34 O ATOM 91 CB TRP A 6 -3.028 -4.159 2.988 1.00 14.13 C ATOM 92 CG TRP A 6 -3.127 -4.329 1.502 1.00 61.43 C ATOM 93 CD1 TRP A 6 -2.424 -3.647 0.550 1.00 64.02 C ATOM 94 CD2 TRP A 6 -3.978 -5.240 0.799 1.00 64.54 C ATOM 95 NE1 TRP A 6 -2.787 -4.079 -0.703 1.00 4.23 N ATOM 96 CE2 TRP A 6 -3.739 -5.056 -0.577 1.00 24.24 C ATOM 97 CE3 TRP A 6 -4.918 -6.196 1.198 1.00 3.34 C ATOM 98 CZ2 TRP A 6 -4.408 -5.791 -1.552 1.00 2.51 C ATOM 99 CZ3 TRP A 6 -5.581 -6.923 0.228 1.00 63.23 C ATOM 100 CH2 TRP A 6 -5.323 -6.719 -1.133 1.00 74.43 C ATOM 0 H TRP A 6 -5.937 -3.614 3.404 1.00 44.41 H new ATOM 0 HA TRP A 6 -4.064 -3.187 4.602 1.00 12.14 H new ATOM 0 HB2 TRP A 6 -1.992 -3.948 3.254 1.00 14.13 H new ATOM 0 HB3 TRP A 6 -3.297 -5.098 3.473 1.00 14.13 H new ATOM 0 HD1 TRP A 6 -1.690 -2.881 0.752 1.00 64.02 H new ATOM 0 HE1 TRP A 6 -2.409 -3.729 -1.583 1.00 4.23 H new ATOM 0 HE3 TRP A 6 -5.122 -6.363 2.245 1.00 3.34 H new ATOM 0 HZ2 TRP A 6 -4.212 -5.634 -2.602 1.00 2.51 H new ATOM 0 HZ3 TRP A 6 -6.311 -7.662 0.525 1.00 63.23 H new ATOM 0 HH2 TRP A 6 -5.856 -7.305 -1.867 1.00 74.43 H new ATOM 110 N PRO A 7 -3.713 -0.676 4.063 1.00 64.51 N ATOM 111 CA PRO A 7 -3.173 0.684 3.970 1.00 63.20 C ATOM 112 C PRO A 7 -1.755 0.785 4.525 1.00 12.12 C ATOM 113 O PRO A 7 -1.555 0.803 5.739 1.00 52.13 O ATOM 114 CB PRO A 7 -4.141 1.508 4.823 1.00 72.05 C ATOM 115 CG PRO A 7 -4.719 0.533 5.790 1.00 44.32 C ATOM 116 CD PRO A 7 -4.791 -0.779 5.060 1.00 3.42 C ATOM 0 HA PRO A 7 -3.098 1.023 2.937 1.00 63.20 H new ATOM 0 HB2 PRO A 7 -3.624 2.317 5.338 1.00 72.05 H new ATOM 0 HB3 PRO A 7 -4.918 1.965 4.210 1.00 72.05 H new ATOM 0 HG2 PRO A 7 -4.096 0.451 6.681 1.00 44.32 H new ATOM 0 HG3 PRO A 7 -5.708 0.851 6.121 1.00 44.32 H new ATOM 0 HD2 PRO A 7 -4.636 -1.622 5.733 1.00 3.42 H new ATOM 0 HD3 PRO A 7 -5.763 -0.923 4.587 1.00 3.42 H new ATOM 121 N ILE A 8 -0.778 0.849 3.628 1.00 5.13 N ATOM 122 CA ILE A 8 0.619 0.949 4.028 1.00 10.30 C ATOM 123 C ILE A 8 1.425 1.755 3.016 1.00 33.13 C ATOM 124 O ILE A 8 0.915 2.136 1.961 1.00 52.52 O ATOM 125 CB ILE A 8 1.262 -0.443 4.185 1.00 61.22 C ATOM 126 CG1 ILE A 8 0.906 -1.331 2.992 1.00 24.42 C ATOM 127 CG2 ILE A 8 0.811 -1.091 5.487 1.00 61.32 C ATOM 128 CD1 ILE A 8 1.864 -2.483 2.788 1.00 73.43 C ATOM 0 H ILE A 8 -0.928 0.833 2.619 1.00 5.13 H new ATOM 0 HA ILE A 8 0.634 1.459 4.991 1.00 10.30 H new ATOM 0 HB ILE A 8 2.345 -0.325 4.216 1.00 61.22 H new ATOM 0 HG12 ILE A 8 -0.100 -1.726 3.131 1.00 24.42 H new ATOM 0 HG13 ILE A 8 0.887 -0.721 2.089 1.00 24.42 H new ATOM 0 HG21 ILE A 8 1.273 -2.073 5.584 1.00 61.32 H new ATOM 0 HG22 ILE A 8 1.110 -0.465 6.328 1.00 61.32 H new ATOM 0 HG23 ILE A 8 -0.274 -1.199 5.483 1.00 61.32 H new ATOM 0 HD11 ILE A 8 1.549 -3.069 1.925 1.00 73.43 H new ATOM 0 HD12 ILE A 8 2.868 -2.095 2.617 1.00 73.43 H new ATOM 0 HD13 ILE A 8 1.866 -3.116 3.675 1.00 73.43 H new ATOM 139 N CYS A 9 2.687 2.011 3.342 1.00 22.43 N ATOM 140 CA CYS A 9 3.566 2.772 2.460 1.00 11.02 C ATOM 141 C CYS A 9 4.806 1.959 2.096 1.00 0.30 C ATOM 142 O CYS A 9 5.117 0.957 2.740 1.00 40.44 O ATOM 143 CB CYS A 9 3.981 4.084 3.128 1.00 14.10 C ATOM 144 SG CYS A 9 2.621 5.280 3.326 1.00 21.35 S ATOM 0 H CYS A 9 3.125 1.703 4.210 1.00 22.43 H new ATOM 0 HA CYS A 9 3.018 2.996 1.545 1.00 11.02 H new ATOM 0 HB2 CYS A 9 4.402 3.863 4.109 1.00 14.10 H new ATOM 0 HB3 CYS A 9 4.773 4.545 2.538 1.00 14.10 H new ATOM 148 N PHE A 10 5.511 2.400 1.059 1.00 44.32 N ATOM 149 CA PHE A 10 6.715 1.714 0.606 1.00 53.41 C ATOM 150 C PHE A 10 7.966 2.501 0.996 1.00 34.42 C ATOM 151 O PHE A 10 7.914 3.696 1.281 1.00 0.13 O ATOM 152 CB PHE A 10 6.677 1.515 -0.909 1.00 12.24 C ATOM 153 CG PHE A 10 6.005 0.238 -1.329 1.00 50.33 C ATOM 154 CD1 PHE A 10 6.616 -0.618 -2.231 1.00 70.20 C ATOM 155 CD2 PHE A 10 4.763 -0.107 -0.819 1.00 12.15 C ATOM 156 CE1 PHE A 10 6.000 -1.793 -2.617 1.00 32.22 C ATOM 157 CE2 PHE A 10 4.144 -1.280 -1.202 1.00 24.20 C ATOM 158 CZ PHE A 10 4.762 -2.124 -2.104 1.00 33.44 C ATOM 0 H PHE A 10 5.269 3.229 0.517 1.00 44.32 H new ATOM 0 HA PHE A 10 6.752 0.739 1.091 1.00 53.41 H new ATOM 0 HB2 PHE A 10 6.157 2.357 -1.365 1.00 12.24 H new ATOM 0 HB3 PHE A 10 7.697 1.524 -1.294 1.00 12.24 H new ATOM 0 HD1 PHE A 10 7.584 -0.364 -2.637 1.00 70.20 H new ATOM 0 HD2 PHE A 10 4.274 0.549 -0.114 1.00 12.15 H new ATOM 0 HE1 PHE A 10 6.487 -2.452 -3.320 1.00 32.22 H new ATOM 0 HE2 PHE A 10 3.177 -1.538 -0.796 1.00 24.20 H new ATOM 0 HZ PHE A 10 4.278 -3.041 -2.407 1.00 33.44 H new ATOM 167 N PRO A 11 9.116 1.811 1.007 1.00 12.54 N ATOM 168 CA PRO A 11 10.401 2.423 1.359 1.00 21.12 C ATOM 169 C PRO A 11 10.886 3.404 0.296 1.00 75.31 C ATOM 170 O PRO A 11 11.771 4.222 0.551 1.00 44.24 O ATOM 171 CB PRO A 11 11.349 1.226 1.454 1.00 54.11 C ATOM 172 CG PRO A 11 10.740 0.189 0.575 1.00 0.53 C ATOM 173 CD PRO A 11 9.251 0.383 0.678 1.00 15.25 C ATOM 0 HA PRO A 11 10.337 3.007 2.277 1.00 21.12 H new ATOM 0 HB2 PRO A 11 12.353 1.489 1.120 1.00 54.11 H new ATOM 0 HB3 PRO A 11 11.438 0.872 2.481 1.00 54.11 H new ATOM 0 HG2 PRO A 11 11.078 0.302 -0.455 1.00 0.53 H new ATOM 0 HG3 PRO A 11 11.026 -0.812 0.896 1.00 0.53 H new ATOM 0 HD2 PRO A 11 8.748 0.137 -0.257 1.00 15.25 H new ATOM 0 HD3 PRO A 11 8.816 -0.250 1.451 1.00 15.25 H new ATOM 178 N ASP A 12 10.301 3.317 -0.892 1.00 21.25 N ATOM 179 CA ASP A 12 10.672 4.200 -1.993 1.00 20.45 C ATOM 180 C ASP A 12 9.780 5.436 -2.023 1.00 43.10 C ATOM 181 O ASP A 12 10.235 6.536 -2.340 1.00 61.54 O ATOM 182 CB ASP A 12 10.578 3.455 -3.327 1.00 54.33 C ATOM 183 CG ASP A 12 11.818 2.632 -3.617 1.00 15.11 C ATOM 184 OD1 ASP A 12 12.413 2.820 -4.699 1.00 74.32 O ATOM 185 OD2 ASP A 12 12.191 1.798 -2.764 1.00 11.21 O ATOM 0 H ASP A 12 9.568 2.645 -1.119 1.00 21.25 H new ATOM 0 HA ASP A 12 11.702 4.521 -1.837 1.00 20.45 H new ATOM 0 HB2 ASP A 12 9.706 2.801 -3.314 1.00 54.33 H new ATOM 0 HB3 ASP A 12 10.426 4.174 -4.132 1.00 54.33 H new ATOM 189 N GLY A 13 8.506 5.248 -1.695 1.00 1.40 N ATOM 190 CA GLY A 13 7.569 6.357 -1.692 1.00 4.21 C ATOM 191 C GLY A 13 6.277 6.026 -2.412 1.00 42.35 C ATOM 192 O GLY A 13 5.818 6.791 -3.260 1.00 62.13 O ATOM 0 H GLY A 13 8.105 4.348 -1.431 1.00 1.40 H new ATOM 0 HA2 GLY A 13 7.346 6.638 -0.663 1.00 4.21 H new ATOM 0 HA3 GLY A 13 8.033 7.222 -2.165 1.00 4.21 H new ATOM 196 N ARG A 14 5.689 4.882 -2.075 1.00 42.22 N ATOM 197 CA ARG A 14 4.444 4.450 -2.698 1.00 50.31 C ATOM 198 C ARG A 14 3.539 3.761 -1.682 1.00 44.25 C ATOM 199 O ARG A 14 3.882 2.711 -1.140 1.00 3.24 O ATOM 200 CB ARG A 14 4.734 3.502 -3.862 1.00 11.24 C ATOM 201 CG ARG A 14 3.536 3.266 -4.769 1.00 64.02 C ATOM 202 CD ARG A 14 3.487 4.279 -5.902 1.00 62.30 C ATOM 203 NE ARG A 14 4.650 4.177 -6.778 1.00 71.21 N ATOM 204 CZ ARG A 14 4.796 3.231 -7.700 1.00 31.44 C ATOM 205 NH1 ARG A 14 3.857 2.311 -7.864 1.00 23.31 N ATOM 206 NH2 ARG A 14 5.884 3.205 -8.459 1.00 10.43 N ATOM 0 H ARG A 14 6.055 4.238 -1.374 1.00 42.22 H new ATOM 0 HA ARG A 14 3.931 5.334 -3.077 1.00 50.31 H new ATOM 0 HB2 ARG A 14 5.553 3.908 -4.455 1.00 11.24 H new ATOM 0 HB3 ARG A 14 5.072 2.545 -3.465 1.00 11.24 H new ATOM 0 HG2 ARG A 14 3.584 2.258 -5.182 1.00 64.02 H new ATOM 0 HG3 ARG A 14 2.618 3.328 -4.185 1.00 64.02 H new ATOM 0 HD2 ARG A 14 2.579 4.126 -6.486 1.00 62.30 H new ATOM 0 HD3 ARG A 14 3.433 5.285 -5.486 1.00 62.30 H new ATOM 0 HE ARG A 14 5.392 4.870 -6.677 1.00 71.21 H new ATOM 0 HH11 ARG A 14 3.020 2.328 -7.282 1.00 23.31 H new ATOM 0 HH12 ARG A 14 3.971 1.586 -8.572 1.00 23.31 H new ATOM 0 HH21 ARG A 14 6.609 3.911 -8.335 1.00 10.43 H new ATOM 0 HH22 ARG A 14 5.995 2.479 -9.166 1.00 10.43 H new TER 217 ARG A 14