USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, 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 4 DPN H : 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+ 155:sc= 0.0327 (180deg=0.000448) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.247 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.116 4.937 -0.749 1.00 43.32 N ATOM 2 CA CYS A 1 0.998 4.308 -0.055 1.00 32.44 C ATOM 3 C CYS A 1 -0.026 3.771 -1.051 1.00 40.44 C ATOM 4 O CYS A 1 -0.459 4.483 -1.959 1.00 42.35 O ATOM 5 CB CYS A 1 0.331 5.310 0.892 1.00 22.33 C ATOM 6 SG CYS A 1 1.378 5.822 2.291 1.00 51.41 S ATOM 0 H3 CYS A 1 2.562 5.639 -0.124 1.00 43.32 H new ATOM 0 HA CYS A 1 1.386 3.472 0.527 1.00 32.44 H new ATOM 0 HB2 CYS A 1 0.044 6.195 0.324 1.00 22.33 H new ATOM 0 HB3 CYS A 1 -0.587 4.870 1.281 1.00 22.33 H new ATOM 10 N THR A 2 -0.412 2.512 -0.873 1.00 74.21 N ATOM 11 CA THR A 2 -1.383 1.876 -1.755 1.00 12.14 C ATOM 12 C THR A 2 -2.805 2.086 -1.247 1.00 33.35 C ATOM 13 O THR A 2 -3.012 2.473 -0.096 1.00 43.02 O ATOM 14 CB THR A 2 -1.116 0.367 -1.893 1.00 34.21 C ATOM 15 OG1 THR A 2 -0.985 -0.227 -0.597 1.00 71.32 O ATOM 16 CG2 THR A 2 0.147 0.112 -2.703 1.00 21.42 C ATOM 0 H THR A 2 -0.066 1.911 -0.125 1.00 74.21 H new ATOM 0 HA THR A 2 -1.276 2.345 -2.733 1.00 12.14 H new ATOM 0 HB THR A 2 -1.960 -0.083 -2.415 1.00 34.21 H new ATOM 0 HG1 THR A 2 -0.817 -1.188 -0.693 1.00 71.32 H new ATOM 0 HG21 THR A 2 0.315 -0.962 -2.787 1.00 21.42 H new ATOM 0 HG22 THR A 2 0.033 0.540 -3.699 1.00 21.42 H new ATOM 0 HG23 THR A 2 0.999 0.574 -2.204 1.00 21.42 H new ATOM 24 N HIS A 3 -3.780 1.827 -2.111 1.00 45.14 N ATOM 25 CA HIS A 3 -5.184 1.985 -1.747 1.00 45.34 C ATOM 26 C HIS A 3 -5.790 0.650 -1.324 1.00 44.33 C ATOM 27 O HIS A 3 -5.075 -0.330 -1.120 1.00 24.41 O ATOM 28 CB HIS A 3 -5.975 2.568 -2.920 1.00 32.33 C ATOM 29 CG HIS A 3 -5.313 3.750 -3.559 1.00 44.21 C ATOM 30 ND1 HIS A 3 -4.364 3.636 -4.553 1.00 30.10 N ATOM 31 CD2 HIS A 3 -5.471 5.076 -3.343 1.00 53.30 C ATOM 32 CE1 HIS A 3 -3.964 4.841 -4.918 1.00 42.30 C ATOM 33 NE2 HIS A 3 -4.620 5.734 -4.199 1.00 65.35 N ATOM 0 H HIS A 3 -3.625 1.507 -3.067 1.00 45.14 H new ATOM 0 HA HIS A 3 -5.239 2.673 -0.903 1.00 45.34 H new ATOM 0 HB2 HIS A 3 -6.119 1.792 -3.672 1.00 32.33 H new ATOM 0 HB3 HIS A 3 -6.965 2.861 -2.570 1.00 32.33 H new ATOM 0 HD2 HIS A 3 -6.141 5.533 -2.630 1.00 53.30 H new ATOM 0 HE1 HIS A 3 -3.226 5.059 -5.676 1.00 42.30 H new ATOM 0 HE2 HIS A 3 -4.513 6.746 -4.268 1.00 65.35 H new HETATM 40 N DPN A 4 -7.113 0.621 -1.193 1.00 40.24 N HETATM 41 CA DPN A 4 -7.815 -0.594 -0.793 1.00 2.43 C HETATM 42 C DPN A 4 -8.073 -0.602 0.709 1.00 63.33 C HETATM 43 O DPN A 4 -8.238 0.449 1.328 1.00 35.20 O HETATM 44 CB DPN A 4 -9.139 -0.714 -1.552 1.00 55.23 C HETATM 45 CG DPN A 4 -10.001 0.510 -1.450 1.00 42.14 C HETATM 46 CD1 DPN A 4 -9.964 1.483 -2.438 1.00 70.43 C HETATM 47 CD2 DPN A 4 -10.848 0.690 -0.370 1.00 64.35 C HETATM 48 CE1 DPN A 4 -10.757 2.612 -2.349 1.00 32.42 C HETATM 49 CE2 DPN A 4 -11.643 1.818 -0.276 1.00 3.11 C HETATM 50 CZ DPN A 4 -11.599 2.779 -1.267 1.00 74.15 C HETATM 0 HZ DPN A 4 -12.227 3.667 -1.195 1.00 74.15 H new HETATM 0 HE2 DPN A 4 -12.304 1.949 0.580 1.00 3.11 H new HETATM 0 HE1 DPN A 4 -10.718 3.369 -3.132 1.00 32.42 H new HETATM 0 HD2 DPN A 4 -10.889 -0.065 0.415 1.00 64.35 H new HETATM 0 HD1 DPN A 4 -9.302 1.356 -3.295 1.00 70.43 H new HETATM 0 HB3 DPN A 4 -8.929 -0.914 -2.603 1.00 55.23 H new HETATM 0 HB2 DPN A 4 -9.692 -1.571 -1.168 1.00 55.23 H new HETATM 0 HA DPN A 4 -7.184 -1.448 -1.039 1.00 2.43 H new HETATM 60 N MMO A 5 -8.107 -1.797 1.291 1.00 53.43 N HETATM 61 CA MMO A 5 -8.345 -1.943 2.723 1.00 35.44 C HETATM 62 C MMO A 5 -7.052 -2.296 3.455 1.00 62.12 C HETATM 63 O MMO A 5 -7.082 -2.881 4.537 1.00 54.04 O HETATM 64 CB MMO A 5 -9.398 -3.025 2.976 1.00 35.13 C HETATM 65 CG MMO A 5 -10.654 -2.859 2.138 1.00 63.00 C HETATM 66 CD MMO A 5 -11.495 -1.687 2.618 1.00 14.33 C HETATM 67 NE MMO A 5 -11.976 -1.880 3.982 1.00 44.02 N HETATM 68 CZ MMO A 5 -12.548 -0.922 4.704 1.00 70.21 C HETATM 69 NH2 MMO A 5 -12.708 0.291 4.191 1.00 61.42 N HETATM 70 NH1 MMO A 5 -12.960 -1.176 5.940 1.00 12.20 N HETATM 71 CN MMO A 5 -7.900 -2.999 0.471 1.00 74.30 C HETATM 0 HH22 MMO A 5 -13.147 1.026 4.746 1.00 61.42 H new HETATM 0 HH21 MMO A 5 -12.392 0.489 3.242 1.00 61.42 H new HETATM 0 HH11 MMO A 5 -13.371 -0.333 6.342 1.00 12.20 H new HETATM 0 HCG2 MMO A 5 -10.379 -2.707 1.094 1.00 63.00 H new HETATM 0 HCG1 MMO A 5 -11.245 -3.774 2.182 1.00 63.00 H new HETATM 0 HCD2 MMO A 5 -10.904 -0.773 2.568 1.00 14.33 H new HETATM 0 HCD1 MMO A 5 -12.345 -1.554 1.949 1.00 14.33 H new HETATM 0 HCB2 MMO A 5 -8.960 -4.002 2.770 1.00 35.13 H new HETATM 0 HCB1 MMO A 5 -9.671 -3.015 4.031 1.00 35.13 H new HETATM 0 HE MMO A 5 -11.867 -2.802 4.405 1.00 44.02 H new HETATM 0 HC3 MMO A 5 -7.029 -3.543 0.836 1.00 74.30 H new HETATM 0 HC2 MMO A 5 -8.780 -3.639 0.535 1.00 74.30 H new HETATM 0 HC1 MMO A 5 -7.738 -2.708 -0.567 1.00 74.30 H new HETATM 0 HA MMO A 5 -8.711 -0.990 3.106 1.00 35.44 H new ATOM 87 N TRP A 6 -5.924 -1.936 2.856 1.00 52.12 N ATOM 88 CA TRP A 6 -4.621 -2.213 3.451 1.00 73.20 C ATOM 89 C TRP A 6 -3.538 -1.345 2.823 1.00 4.34 C ATOM 90 O TRP A 6 -2.643 -1.832 2.132 1.00 13.05 O ATOM 91 CB TRP A 6 -4.267 -3.693 3.287 1.00 3.33 C ATOM 92 CG TRP A 6 -4.680 -4.256 1.959 1.00 73.21 C ATOM 93 CD1 TRP A 6 -4.068 -4.055 0.758 1.00 4.42 C ATOM 94 CD2 TRP A 6 -5.798 -5.114 1.705 1.00 64.14 C ATOM 95 NE1 TRP A 6 -4.737 -4.735 -0.231 1.00 50.53 N ATOM 96 CE2 TRP A 6 -5.803 -5.395 0.326 1.00 74.21 C ATOM 97 CE3 TRP A 6 -6.793 -5.677 2.508 1.00 55.33 C ATOM 98 CZ2 TRP A 6 -6.763 -6.210 -0.266 1.00 44.10 C ATOM 99 CZ3 TRP A 6 -7.747 -6.483 1.922 1.00 64.35 C ATOM 100 CH2 TRP A 6 -7.727 -6.745 0.545 1.00 43.12 C ATOM 0 H TRP A 6 -5.884 -1.452 1.959 1.00 52.12 H new ATOM 0 HA TRP A 6 -4.677 -1.975 4.513 1.00 73.20 H new ATOM 0 HB2 TRP A 6 -3.191 -3.818 3.409 1.00 3.33 H new ATOM 0 HB3 TRP A 6 -4.746 -4.265 4.082 1.00 3.33 H new ATOM 0 HD1 TRP A 6 -3.186 -3.450 0.606 1.00 4.42 H new ATOM 0 HE1 TRP A 6 -4.482 -4.747 -1.219 1.00 50.53 H new ATOM 0 HE3 TRP A 6 -6.815 -5.484 3.570 1.00 55.33 H new ATOM 0 HZ2 TRP A 6 -6.748 -6.413 -1.327 1.00 44.10 H new ATOM 0 HZ3 TRP A 6 -8.522 -6.919 2.534 1.00 64.35 H new ATOM 0 HH2 TRP A 6 -8.487 -7.381 0.116 1.00 43.12 H new ATOM 110 N PRO A 7 -3.619 -0.026 3.065 1.00 21.33 N ATOM 111 CA PRO A 7 -2.652 0.937 2.529 1.00 12.23 C ATOM 112 C PRO A 7 -1.279 0.801 3.178 1.00 73.13 C ATOM 113 O PRO A 7 -1.098 1.142 4.348 1.00 2.12 O ATOM 114 CB PRO A 7 -3.276 2.292 2.872 1.00 43.25 C ATOM 115 CG PRO A 7 -4.140 2.021 4.055 1.00 33.21 C ATOM 116 CD PRO A 7 -4.660 0.621 3.879 1.00 12.24 C ATOM 0 HA PRO A 7 -2.477 0.791 1.463 1.00 12.23 H new ATOM 0 HB2 PRO A 7 -2.511 3.034 3.102 1.00 43.25 H new ATOM 0 HB3 PRO A 7 -3.858 2.683 2.037 1.00 43.25 H new ATOM 0 HG2 PRO A 7 -3.573 2.113 4.981 1.00 33.21 H new ATOM 0 HG3 PRO A 7 -4.960 2.737 4.111 1.00 33.21 H new ATOM 0 HD2 PRO A 7 -4.793 0.118 4.837 1.00 12.24 H new ATOM 0 HD3 PRO A 7 -5.627 0.611 3.377 1.00 12.24 H new ATOM 121 N ILE A 8 -0.315 0.302 2.413 1.00 53.31 N ATOM 122 CA ILE A 8 1.043 0.125 2.915 1.00 60.24 C ATOM 123 C ILE A 8 2.006 1.108 2.256 1.00 21.04 C ATOM 124 O ILE A 8 1.948 1.332 1.047 1.00 13.52 O ATOM 125 CB ILE A 8 1.548 -1.310 2.677 1.00 4.04 C ATOM 126 CG1 ILE A 8 1.085 -2.231 3.807 1.00 23.03 C ATOM 127 CG2 ILE A 8 3.064 -1.325 2.561 1.00 21.01 C ATOM 128 CD1 ILE A 8 -0.411 -2.455 3.829 1.00 42.15 C ATOM 0 H ILE A 8 -0.448 0.013 1.444 1.00 53.31 H new ATOM 0 HA ILE A 8 1.011 0.317 3.988 1.00 60.24 H new ATOM 0 HB ILE A 8 1.128 -1.677 1.740 1.00 4.04 H new ATOM 0 HG12 ILE A 8 1.587 -3.194 3.709 1.00 23.03 H new ATOM 0 HG13 ILE A 8 1.395 -1.806 4.762 1.00 23.03 H new ATOM 0 HG21 ILE A 8 3.406 -2.346 2.393 1.00 21.01 H new ATOM 0 HG22 ILE A 8 3.371 -0.697 1.725 1.00 21.01 H new ATOM 0 HG23 ILE A 8 3.503 -0.942 3.482 1.00 21.01 H new ATOM 0 HD11 ILE A 8 -0.668 -3.117 4.656 1.00 42.15 H new ATOM 0 HD12 ILE A 8 -0.920 -1.500 3.958 1.00 42.15 H new ATOM 0 HD13 ILE A 8 -0.725 -2.909 2.889 1.00 42.15 H new ATOM 139 N CYS A 9 2.893 1.685 3.059 1.00 0.42 N ATOM 140 CA CYS A 9 3.871 2.644 2.555 1.00 24.21 C ATOM 141 C CYS A 9 5.234 1.982 2.370 1.00 44.31 C ATOM 142 O CYS A 9 5.783 1.400 3.305 1.00 53.51 O ATOM 143 CB CYS A 9 3.992 3.832 3.510 1.00 34.25 C ATOM 144 SG CYS A 9 2.491 4.860 3.612 1.00 14.43 S ATOM 0 H CYS A 9 2.956 1.506 4.061 1.00 0.42 H new ATOM 0 HA CYS A 9 3.526 3.003 1.585 1.00 24.21 H new ATOM 0 HB2 CYS A 9 4.234 3.461 4.506 1.00 34.25 H new ATOM 0 HB3 CYS A 9 4.826 4.457 3.192 1.00 34.25 H new ATOM 148 N PHE A 10 5.774 2.078 1.159 1.00 61.24 N ATOM 149 CA PHE A 10 7.073 1.490 0.854 1.00 31.54 C ATOM 150 C PHE A 10 8.197 2.485 1.123 1.00 33.23 C ATOM 151 O PHE A 10 7.985 3.694 1.202 1.00 1.12 O ATOM 152 CB PHE A 10 7.118 1.035 -0.607 1.00 1.25 C ATOM 153 CG PHE A 10 6.595 -0.358 -0.818 1.00 3.20 C ATOM 154 CD1 PHE A 10 7.109 -1.421 -0.094 1.00 52.45 C ATOM 155 CD2 PHE A 10 5.592 -0.603 -1.741 1.00 42.24 C ATOM 156 CE1 PHE A 10 6.630 -2.703 -0.284 1.00 23.31 C ATOM 157 CE2 PHE A 10 5.107 -1.883 -1.935 1.00 54.43 C ATOM 158 CZ PHE A 10 5.627 -2.934 -1.208 1.00 74.34 C ATOM 0 H PHE A 10 5.333 2.557 0.374 1.00 61.24 H new ATOM 0 HA PHE A 10 7.215 0.625 1.502 1.00 31.54 H new ATOM 0 HB2 PHE A 10 6.536 1.729 -1.213 1.00 1.25 H new ATOM 0 HB3 PHE A 10 8.147 1.086 -0.964 1.00 1.25 H new ATOM 0 HD1 PHE A 10 7.893 -1.246 0.627 1.00 52.45 H new ATOM 0 HD2 PHE A 10 5.184 0.215 -2.316 1.00 42.24 H new ATOM 0 HE1 PHE A 10 7.038 -3.523 0.288 1.00 23.31 H new ATOM 0 HE2 PHE A 10 4.322 -2.060 -2.655 1.00 54.43 H new ATOM 0 HZ PHE A 10 5.252 -3.935 -1.360 1.00 74.34 H new ATOM 167 N PRO A 11 9.425 1.964 1.271 1.00 72.53 N ATOM 168 CA PRO A 11 10.608 2.787 1.535 1.00 70.43 C ATOM 169 C PRO A 11 11.007 3.633 0.328 1.00 62.44 C ATOM 170 O PRO A 11 11.879 4.495 0.425 1.00 41.44 O ATOM 171 CB PRO A 11 11.695 1.755 1.845 1.00 10.32 C ATOM 172 CG PRO A 11 11.254 0.516 1.146 1.00 72.03 C ATOM 173 CD PRO A 11 9.751 0.529 1.191 1.00 20.44 C ATOM 0 HA PRO A 11 10.436 3.502 2.340 1.00 70.43 H new ATOM 0 HB2 PRO A 11 12.669 2.086 1.486 1.00 10.32 H new ATOM 0 HB3 PRO A 11 11.790 1.591 2.918 1.00 10.32 H new ATOM 0 HG2 PRO A 11 11.614 0.499 0.117 1.00 72.03 H new ATOM 0 HG3 PRO A 11 11.652 -0.372 1.637 1.00 72.03 H new ATOM 0 HD2 PRO A 11 9.318 0.067 0.303 1.00 20.44 H new ATOM 0 HD3 PRO A 11 9.370 -0.018 2.053 1.00 20.44 H new ATOM 178 N ASP A 12 10.360 3.381 -0.802 1.00 31.52 N ATOM 179 CA ASP A 12 10.645 4.120 -2.027 1.00 13.33 C ATOM 180 C ASP A 12 9.758 5.359 -2.134 1.00 71.43 C ATOM 181 O ASP A 12 10.174 6.390 -2.658 1.00 34.32 O ATOM 182 CB ASP A 12 10.440 3.225 -3.249 1.00 25.12 C ATOM 183 CG ASP A 12 10.961 3.859 -4.524 1.00 32.21 C ATOM 184 OD1 ASP A 12 10.481 3.482 -5.614 1.00 23.43 O ATOM 185 OD2 ASP A 12 11.849 4.731 -4.434 1.00 62.01 O ATOM 0 H ASP A 12 9.634 2.671 -0.897 1.00 31.52 H new ATOM 0 HA ASP A 12 11.686 4.441 -1.993 1.00 13.33 H new ATOM 0 HB2 ASP A 12 10.945 2.273 -3.087 1.00 25.12 H new ATOM 0 HB3 ASP A 12 9.378 3.007 -3.362 1.00 25.12 H new ATOM 189 N GLY A 13 8.531 5.246 -1.631 1.00 12.30 N ATOM 190 CA GLY A 13 7.605 6.361 -1.681 1.00 41.02 C ATOM 191 C GLY A 13 6.304 6.004 -2.372 1.00 23.30 C ATOM 192 O GLY A 13 6.128 6.283 -3.559 1.00 61.50 O ATOM 0 H GLY A 13 8.163 4.403 -1.191 1.00 12.30 H new ATOM 0 HA2 GLY A 13 7.393 6.699 -0.667 1.00 41.02 H new ATOM 0 HA3 GLY A 13 8.073 7.195 -2.204 1.00 41.02 H new ATOM 196 N ARG A 14 5.391 5.385 -1.631 1.00 30.10 N ATOM 197 CA ARG A 14 4.102 4.987 -2.183 1.00 53.33 C ATOM 198 C ARG A 14 3.239 4.319 -1.115 1.00 4.02 C ATOM 199 O ARG A 14 3.515 3.195 -0.692 1.00 13.44 O ATOM 200 CB ARG A 14 4.300 4.035 -3.363 1.00 31.23 C ATOM 201 CG ARG A 14 4.012 4.672 -4.713 1.00 4.10 C ATOM 202 CD ARG A 14 3.456 3.658 -5.701 1.00 32.33 C ATOM 203 NE ARG A 14 3.626 4.091 -7.085 1.00 65.22 N ATOM 204 CZ ARG A 14 4.805 4.164 -7.693 1.00 52.13 C ATOM 205 NH1 ARG A 14 5.911 3.834 -7.043 1.00 62.00 N ATOM 206 NH2 ARG A 14 4.878 4.569 -8.953 1.00 21.35 N ATOM 0 H ARG A 14 5.520 5.148 -0.647 1.00 30.10 H new ATOM 0 HA ARG A 14 3.591 5.884 -2.532 1.00 53.33 H new ATOM 0 HB2 ARG A 14 5.326 3.668 -3.355 1.00 31.23 H new ATOM 0 HB3 ARG A 14 3.651 3.169 -3.233 1.00 31.23 H new ATOM 0 HG2 ARG A 14 3.300 5.487 -4.587 1.00 4.10 H new ATOM 0 HG3 ARG A 14 4.927 5.108 -5.114 1.00 4.10 H new ATOM 0 HD2 ARG A 14 3.956 2.700 -5.557 1.00 32.33 H new ATOM 0 HD3 ARG A 14 2.397 3.498 -5.499 1.00 32.33 H new ATOM 0 HE ARG A 14 2.794 4.352 -7.614 1.00 65.22 H new ATOM 0 HH11 ARG A 14 5.859 3.523 -6.073 1.00 62.00 H new ATOM 0 HH12 ARG A 14 6.815 3.891 -7.512 1.00 62.00 H new ATOM 0 HH21 ARG A 14 4.029 4.825 -9.456 1.00 21.35 H new ATOM 0 HH22 ARG A 14 5.784 4.625 -9.419 1.00 21.35 H new TER 217 ARG A 14