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+ 159:sc= 0.44 (180deg=0.162) USER MOD Single : A 2 THR OG1 : rot 131:sc= 0.786 USER MOD Single : A 3 HIS : no HD1:sc= -0.255 X(o=-0.25,f=-0.31) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.496 4.410 -1.203 1.00 1.11 N ATOM 2 CA CYS A 1 1.439 4.078 -0.255 1.00 23.25 C ATOM 3 C CYS A 1 0.218 3.513 -0.976 1.00 24.15 C ATOM 4 O CYS A 1 -0.214 4.044 -2.000 1.00 11.14 O ATOM 5 CB CYS A 1 1.041 5.316 0.550 1.00 32.24 C ATOM 6 SG CYS A 1 2.452 6.226 1.260 1.00 61.23 S ATOM 0 H3 CYS A 1 3.147 5.096 -0.771 1.00 1.11 H new ATOM 0 HA CYS A 1 1.822 3.317 0.425 1.00 23.25 H new ATOM 0 HB2 CYS A 1 0.475 5.989 -0.094 1.00 32.24 H new ATOM 0 HB3 CYS A 1 0.375 5.013 1.357 1.00 32.24 H new ATOM 10 N THR A 2 -0.333 2.431 -0.435 1.00 43.41 N ATOM 11 CA THR A 2 -1.503 1.793 -1.026 1.00 30.01 C ATOM 12 C THR A 2 -2.791 2.336 -0.419 1.00 4.32 C ATOM 13 O THR A 2 -2.848 2.640 0.773 1.00 43.22 O ATOM 14 CB THR A 2 -1.465 0.264 -0.837 1.00 43.34 C ATOM 15 OG1 THR A 2 -0.785 -0.061 0.381 1.00 1.13 O ATOM 16 CG2 THR A 2 -0.768 -0.408 -2.009 1.00 10.20 C ATOM 0 H THR A 2 0.012 1.978 0.411 1.00 43.41 H new ATOM 0 HA THR A 2 -1.482 2.021 -2.092 1.00 30.01 H new ATOM 0 HB THR A 2 -2.491 -0.101 -0.788 1.00 43.34 H new ATOM 0 HG1 THR A 2 -1.326 -0.693 0.899 1.00 1.13 H new ATOM 0 HG21 THR A 2 -0.753 -1.487 -1.854 1.00 10.20 H new ATOM 0 HG22 THR A 2 -1.305 -0.181 -2.930 1.00 10.20 H new ATOM 0 HG23 THR A 2 0.255 -0.038 -2.085 1.00 10.20 H new ATOM 24 N HIS A 3 -3.826 2.458 -1.247 1.00 13.40 N ATOM 25 CA HIS A 3 -5.114 2.965 -0.790 1.00 11.02 C ATOM 26 C HIS A 3 -6.252 2.072 -1.274 1.00 22.53 C ATOM 27 O HIS A 3 -6.460 1.910 -2.477 1.00 51.01 O ATOM 28 CB HIS A 3 -5.328 4.395 -1.285 1.00 1.55 C ATOM 29 CG HIS A 3 -5.140 4.552 -2.763 1.00 64.44 C ATOM 30 ND1 HIS A 3 -3.905 4.720 -3.352 1.00 64.03 N ATOM 31 CD2 HIS A 3 -6.041 4.562 -3.774 1.00 50.12 C ATOM 32 CE1 HIS A 3 -4.054 4.828 -4.660 1.00 55.34 C ATOM 33 NE2 HIS A 3 -5.341 4.736 -4.942 1.00 34.44 N ATOM 0 H HIS A 3 -3.796 2.213 -2.237 1.00 13.40 H new ATOM 0 HA HIS A 3 -5.111 2.962 0.300 1.00 11.02 H new ATOM 0 HB2 HIS A 3 -6.335 4.716 -1.019 1.00 1.55 H new ATOM 0 HB3 HIS A 3 -4.635 5.058 -0.767 1.00 1.55 H new ATOM 0 HD2 HIS A 3 -7.111 4.453 -3.679 1.00 50.12 H new ATOM 0 HE1 HIS A 3 -3.259 4.968 -5.377 1.00 55.34 H new ATOM 0 HE2 HIS A 3 -5.749 4.786 -5.876 1.00 34.44 H new HETATM 40 N DPN A 4 -6.985 1.491 -0.329 1.00 14.03 N HETATM 41 CA DPN A 4 -8.101 0.613 -0.659 1.00 31.41 C HETATM 42 C DPN A 4 -8.089 -0.637 0.218 1.00 11.33 C HETATM 43 O DPN A 4 -8.911 -0.780 1.121 1.00 61.51 O HETATM 44 CB DPN A 4 -9.429 1.355 -0.490 1.00 63.33 C HETATM 45 CG DPN A 4 -9.763 2.255 -1.645 1.00 70.24 C HETATM 46 CD1 DPN A 4 -9.888 1.743 -2.928 1.00 75.23 C HETATM 47 CD2 DPN A 4 -9.952 3.614 -1.450 1.00 74.42 C HETATM 48 CE1 DPN A 4 -10.196 2.570 -3.991 1.00 33.33 C HETATM 49 CE2 DPN A 4 -10.258 4.444 -2.510 1.00 42.33 C HETATM 50 CZ DPN A 4 -10.381 3.922 -3.782 1.00 45.22 C HETATM 0 HZ DPN A 4 -10.624 4.576 -4.620 1.00 45.22 H new HETATM 0 HE2 DPN A 4 -10.402 5.511 -2.343 1.00 42.33 H new HETATM 0 HE1 DPN A 4 -10.293 2.155 -4.994 1.00 33.33 H new HETATM 0 HD2 DPN A 4 -9.858 4.033 -0.448 1.00 74.42 H new HETATM 0 HD1 DPN A 4 -9.742 0.677 -3.099 1.00 75.23 H new HETATM 0 HB3 DPN A 4 -10.230 0.626 -0.364 1.00 63.33 H new HETATM 0 HB2 DPN A 4 -9.391 1.948 0.424 1.00 63.33 H new HETATM 0 HA DPN A 4 -7.993 0.306 -1.699 1.00 31.41 H new HETATM 0 H DPN A 4 -6.329 1.227 0.406 1.00 14.03 H new HETATM 60 N MMO A 5 -7.147 -1.534 -0.056 1.00 72.35 N HETATM 61 CA MMO A 5 -7.026 -2.770 0.708 1.00 3.31 C HETATM 62 C MMO A 5 -5.655 -2.869 1.370 1.00 61.40 C HETATM 63 O MMO A 5 -4.631 -2.948 0.690 1.00 64.44 O HETATM 64 CB MMO A 5 -7.254 -3.981 -0.199 1.00 45.22 C HETATM 65 CG MMO A 5 -8.651 -4.038 -0.799 1.00 10.02 C HETATM 66 CD MMO A 5 -8.670 -4.845 -2.088 1.00 11.01 C HETATM 67 NE MMO A 5 -9.964 -5.484 -2.313 1.00 14.01 N HETATM 68 CZ MMO A 5 -10.375 -5.911 -3.501 1.00 22.15 C HETATM 69 NH2 MMO A 5 -9.598 -5.769 -4.567 1.00 42.14 N HETATM 70 NH1 MMO A 5 -11.566 -6.485 -3.627 1.00 34.43 N HETATM 71 CN MMO A 5 -6.208 -1.276 -1.155 1.00 33.43 C HETATM 0 HH22 MMO A 5 -9.917 -6.098 -5.478 1.00 42.14 H new HETATM 0 HH21 MMO A 5 -8.682 -5.331 -4.475 1.00 42.14 H new HETATM 0 HH11 MMO A 5 -11.716 -6.749 -4.601 1.00 34.43 H new HETATM 0 HCG2 MMO A 5 -9.339 -4.482 -0.080 1.00 10.02 H new HETATM 0 HCG1 MMO A 5 -9.005 -3.026 -0.996 1.00 10.02 H new HETATM 0 HCD2 MMO A 5 -8.437 -4.191 -2.929 1.00 11.01 H new HETATM 0 HCD1 MMO A 5 -7.891 -5.606 -2.051 1.00 11.01 H new HETATM 0 HCB2 MMO A 5 -6.521 -3.963 -1.006 1.00 45.22 H new HETATM 0 HCB1 MMO A 5 -7.076 -4.892 0.373 1.00 45.22 H new HETATM 0 HE MMO A 5 -10.586 -5.609 -1.514 1.00 14.01 H new HETATM 0 HC3 MMO A 5 -5.190 -1.256 -0.766 1.00 33.43 H new HETATM 0 HC2 MMO A 5 -6.296 -2.065 -1.901 1.00 33.43 H new HETATM 0 HC1 MMO A 5 -6.440 -0.315 -1.614 1.00 33.43 H new HETATM 0 HA MMO A 5 -7.787 -2.760 1.488 1.00 3.31 H new ATOM 87 N TRP A 6 -5.643 -2.860 2.697 1.00 33.52 N ATOM 88 CA TRP A 6 -4.396 -2.946 3.450 1.00 23.22 C ATOM 89 C TRP A 6 -3.428 -1.846 3.032 1.00 51.24 C ATOM 90 O TRP A 6 -2.428 -2.091 2.359 1.00 61.14 O ATOM 91 CB TRP A 6 -3.749 -4.319 3.246 1.00 43.13 C ATOM 92 CG TRP A 6 -4.336 -5.389 4.118 1.00 5.10 C ATOM 93 CD1 TRP A 6 -4.036 -5.636 5.427 1.00 63.13 C ATOM 94 CD2 TRP A 6 -5.322 -6.354 3.741 1.00 22.31 C ATOM 95 NE1 TRP A 6 -4.776 -6.698 5.887 1.00 22.24 N ATOM 96 CE2 TRP A 6 -5.573 -7.157 4.871 1.00 51.43 C ATOM 97 CE3 TRP A 6 -6.018 -6.619 2.558 1.00 34.51 C ATOM 98 CZ2 TRP A 6 -6.489 -8.204 4.851 1.00 51.24 C ATOM 99 CZ3 TRP A 6 -6.929 -7.662 2.540 1.00 14.35 C ATOM 100 CH2 TRP A 6 -7.157 -8.441 3.681 1.00 64.21 C ATOM 0 H TRP A 6 -6.481 -2.794 3.274 1.00 33.52 H new ATOM 0 HA TRP A 6 -4.628 -2.814 4.507 1.00 23.22 H new ATOM 0 HB2 TRP A 6 -3.857 -4.612 2.202 1.00 43.13 H new ATOM 0 HB3 TRP A 6 -2.680 -4.242 3.447 1.00 43.13 H new ATOM 0 HD1 TRP A 6 -3.322 -5.078 6.014 1.00 63.13 H new ATOM 0 HE1 TRP A 6 -4.738 -7.082 6.831 1.00 22.24 H new ATOM 0 HE3 TRP A 6 -5.848 -6.021 1.674 1.00 34.51 H new ATOM 0 HZ2 TRP A 6 -6.666 -8.808 5.728 1.00 51.24 H new ATOM 0 HZ3 TRP A 6 -7.472 -7.878 1.632 1.00 14.35 H new ATOM 0 HH2 TRP A 6 -7.876 -9.246 3.636 1.00 64.21 H new ATOM 110 N PRO A 7 -3.734 -0.604 3.437 1.00 35.10 N ATOM 111 CA PRO A 7 -2.900 0.559 3.115 1.00 4.14 C ATOM 112 C PRO A 7 -1.566 0.538 3.852 1.00 75.11 C ATOM 113 O PRO A 7 -1.526 0.440 5.079 1.00 13.35 O ATOM 114 CB PRO A 7 -3.751 1.744 3.582 1.00 74.00 C ATOM 115 CG PRO A 7 -4.632 1.183 4.643 1.00 22.43 C ATOM 116 CD PRO A 7 -4.910 -0.239 4.241 1.00 64.25 C ATOM 0 HA PRO A 7 -2.639 0.594 2.057 1.00 4.14 H new ATOM 0 HB2 PRO A 7 -3.128 2.550 3.970 1.00 74.00 H new ATOM 0 HB3 PRO A 7 -4.335 2.160 2.761 1.00 74.00 H new ATOM 0 HG2 PRO A 7 -4.145 1.225 5.617 1.00 22.43 H new ATOM 0 HG3 PRO A 7 -5.557 1.754 4.724 1.00 22.43 H new ATOM 0 HD2 PRO A 7 -5.019 -0.888 5.110 1.00 64.25 H new ATOM 0 HD3 PRO A 7 -5.831 -0.320 3.665 1.00 64.25 H new ATOM 121 N ILE A 8 -0.476 0.633 3.097 1.00 64.22 N ATOM 122 CA ILE A 8 0.860 0.624 3.679 1.00 22.04 C ATOM 123 C ILE A 8 1.824 1.472 2.855 1.00 42.42 C ATOM 124 O ILE A 8 1.864 1.369 1.627 1.00 63.44 O ATOM 125 CB ILE A 8 1.418 -0.806 3.791 1.00 74.13 C ATOM 126 CG1 ILE A 8 2.818 -0.783 4.408 1.00 55.52 C ATOM 127 CG2 ILE A 8 1.447 -1.472 2.425 1.00 63.13 C ATOM 128 CD1 ILE A 8 2.859 -0.168 5.790 1.00 64.20 C ATOM 0 H ILE A 8 -0.493 0.717 2.081 1.00 64.22 H new ATOM 0 HA ILE A 8 0.770 1.048 4.679 1.00 22.04 H new ATOM 0 HB ILE A 8 0.763 -1.386 4.442 1.00 74.13 H new ATOM 0 HG12 ILE A 8 3.200 -1.803 4.461 1.00 55.52 H new ATOM 0 HG13 ILE A 8 3.487 -0.226 3.751 1.00 55.52 H new ATOM 0 HG21 ILE A 8 1.844 -2.483 2.521 1.00 63.13 H new ATOM 0 HG22 ILE A 8 0.436 -1.516 2.020 1.00 63.13 H new ATOM 0 HG23 ILE A 8 2.082 -0.895 1.752 1.00 63.13 H new ATOM 0 HD11 ILE A 8 3.882 -0.185 6.166 1.00 64.20 H new ATOM 0 HD12 ILE A 8 2.508 0.863 5.740 1.00 64.20 H new ATOM 0 HD13 ILE A 8 2.217 -0.738 6.461 1.00 64.20 H new ATOM 139 N CYS A 9 2.600 2.307 3.536 1.00 4.32 N ATOM 140 CA CYS A 9 3.565 3.172 2.868 1.00 11.15 C ATOM 141 C CYS A 9 4.918 2.477 2.735 1.00 71.40 C ATOM 142 O CYS A 9 5.461 1.963 3.712 1.00 24.04 O ATOM 143 CB CYS A 9 3.727 4.483 3.639 1.00 63.02 C ATOM 144 SG CYS A 9 2.510 5.763 3.194 1.00 0.55 S ATOM 0 H CYS A 9 2.580 2.403 4.551 1.00 4.32 H new ATOM 0 HA CYS A 9 3.188 3.390 1.869 1.00 11.15 H new ATOM 0 HB2 CYS A 9 3.647 4.277 4.706 1.00 63.02 H new ATOM 0 HB3 CYS A 9 4.729 4.873 3.464 1.00 63.02 H new ATOM 148 N PHE A 10 5.454 2.467 1.519 1.00 65.42 N ATOM 149 CA PHE A 10 6.740 1.833 1.255 1.00 14.11 C ATOM 150 C PHE A 10 7.861 2.868 1.242 1.00 72.12 C ATOM 151 O PHE A 10 7.635 4.067 1.077 1.00 24.31 O ATOM 152 CB PHE A 10 6.704 1.087 -0.080 1.00 53.24 C ATOM 153 CG PHE A 10 6.189 -0.319 0.034 1.00 34.22 C ATOM 154 CD1 PHE A 10 6.765 -1.211 0.925 1.00 73.31 C ATOM 155 CD2 PHE A 10 5.135 -0.751 -0.751 1.00 2.45 C ATOM 156 CE1 PHE A 10 6.295 -2.507 1.033 1.00 54.13 C ATOM 157 CE2 PHE A 10 4.659 -2.045 -0.649 1.00 55.50 C ATOM 158 CZ PHE A 10 5.242 -2.925 0.244 1.00 11.33 C ATOM 0 H PHE A 10 5.017 2.891 0.701 1.00 65.42 H new ATOM 0 HA PHE A 10 6.935 1.119 2.055 1.00 14.11 H new ATOM 0 HB2 PHE A 10 6.077 1.640 -0.779 1.00 53.24 H new ATOM 0 HB3 PHE A 10 7.709 1.065 -0.502 1.00 53.24 H new ATOM 0 HD1 PHE A 10 7.591 -0.890 1.542 1.00 73.31 H new ATOM 0 HD2 PHE A 10 4.678 -0.069 -1.453 1.00 2.45 H new ATOM 0 HE1 PHE A 10 6.751 -3.191 1.733 1.00 54.13 H new ATOM 0 HE2 PHE A 10 3.833 -2.368 -1.266 1.00 55.50 H new ATOM 0 HZ PHE A 10 4.874 -3.937 0.324 1.00 11.33 H new ATOM 167 N PRO A 11 9.104 2.395 1.421 1.00 61.30 N ATOM 168 CA PRO A 11 10.286 3.261 1.434 1.00 11.34 C ATOM 169 C PRO A 11 10.598 3.838 0.056 1.00 55.51 C ATOM 170 O PRO A 11 11.269 4.863 -0.060 1.00 70.34 O ATOM 171 CB PRO A 11 11.410 2.324 1.888 1.00 64.30 C ATOM 172 CG PRO A 11 10.949 0.963 1.491 1.00 41.42 C ATOM 173 CD PRO A 11 9.451 0.978 1.623 1.00 41.32 C ATOM 0 HA PRO A 11 10.148 4.127 2.081 1.00 11.34 H new ATOM 0 HB2 PRO A 11 12.355 2.578 1.409 1.00 64.30 H new ATOM 0 HB3 PRO A 11 11.571 2.390 2.964 1.00 64.30 H new ATOM 0 HG2 PRO A 11 11.248 0.732 0.469 1.00 41.42 H new ATOM 0 HG3 PRO A 11 11.390 0.199 2.132 1.00 41.42 H new ATOM 0 HD2 PRO A 11 8.976 0.338 0.879 1.00 41.32 H new ATOM 0 HD3 PRO A 11 9.130 0.622 2.602 1.00 41.32 H new ATOM 178 N ASP A 12 10.107 3.172 -0.983 1.00 65.23 N ATOM 179 CA ASP A 12 10.333 3.619 -2.353 1.00 23.41 C ATOM 180 C ASP A 12 9.476 4.839 -2.674 1.00 54.54 C ATOM 181 O ASP A 12 9.817 5.640 -3.542 1.00 11.04 O ATOM 182 CB ASP A 12 10.023 2.490 -3.337 1.00 35.51 C ATOM 183 CG ASP A 12 11.079 1.404 -3.321 1.00 22.24 C ATOM 184 OD1 ASP A 12 10.859 0.351 -3.959 1.00 23.02 O ATOM 185 OD2 ASP A 12 12.127 1.604 -2.674 1.00 40.22 O ATOM 0 H ASP A 12 9.550 2.321 -0.903 1.00 65.23 H new ATOM 0 HA ASP A 12 11.382 3.898 -2.450 1.00 23.41 H new ATOM 0 HB2 ASP A 12 9.054 2.055 -3.093 1.00 35.51 H new ATOM 0 HB3 ASP A 12 9.943 2.901 -4.344 1.00 35.51 H new ATOM 189 N GLY A 13 8.357 4.975 -1.965 1.00 15.42 N ATOM 190 CA GLY A 13 7.468 6.099 -2.191 1.00 33.03 C ATOM 191 C GLY A 13 6.119 5.671 -2.733 1.00 11.42 C ATOM 192 O GLY A 13 5.517 6.377 -3.542 1.00 11.23 O ATOM 0 H GLY A 13 8.052 4.327 -1.239 1.00 15.42 H new ATOM 0 HA2 GLY A 13 7.325 6.639 -1.255 1.00 33.03 H new ATOM 0 HA3 GLY A 13 7.934 6.792 -2.891 1.00 33.03 H new ATOM 196 N ARG A 14 5.644 4.513 -2.288 1.00 13.11 N ATOM 197 CA ARG A 14 4.358 3.991 -2.737 1.00 15.23 C ATOM 198 C ARG A 14 3.490 3.590 -1.546 1.00 33.22 C ATOM 199 O ARG A 14 3.755 2.589 -0.883 1.00 75.23 O ATOM 200 CB ARG A 14 4.566 2.788 -3.659 1.00 52.24 C ATOM 201 CG ARG A 14 4.764 3.167 -5.116 1.00 23.05 C ATOM 202 CD ARG A 14 6.214 3.513 -5.412 1.00 54.43 C ATOM 203 NE ARG A 14 6.536 3.369 -6.829 1.00 44.40 N ATOM 204 CZ ARG A 14 6.729 2.197 -7.423 1.00 64.12 C ATOM 205 NH1 ARG A 14 6.632 1.073 -6.725 1.00 31.33 N ATOM 206 NH2 ARG A 14 7.016 2.147 -8.716 1.00 13.31 N ATOM 0 H ARG A 14 6.130 3.918 -1.617 1.00 13.11 H new ATOM 0 HA ARG A 14 3.846 4.779 -3.290 1.00 15.23 H new ATOM 0 HB2 ARG A 14 5.434 2.225 -3.317 1.00 52.24 H new ATOM 0 HB3 ARG A 14 3.704 2.125 -3.578 1.00 52.24 H new ATOM 0 HG2 ARG A 14 4.449 2.341 -5.753 1.00 23.05 H new ATOM 0 HG3 ARG A 14 4.129 4.018 -5.361 1.00 23.05 H new ATOM 0 HD2 ARG A 14 6.413 4.538 -5.098 1.00 54.43 H new ATOM 0 HD3 ARG A 14 6.867 2.867 -4.825 1.00 54.43 H new ATOM 0 HE ARG A 14 6.617 4.215 -7.393 1.00 44.40 H new ATOM 0 HH11 ARG A 14 6.409 1.108 -5.730 1.00 31.33 H new ATOM 0 HH12 ARG A 14 6.781 0.174 -7.183 1.00 31.33 H new ATOM 0 HH21 ARG A 14 7.089 3.009 -9.256 1.00 13.31 H new ATOM 0 HH22 ARG A 14 7.164 1.246 -9.171 1.00 13.31 H new TER 217 ARG A 14