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+ 157:sc= 0.2 (180deg=0.0561) USER MOD Single : A 2 THR OG1 : rot 180:sc= 1.01 USER MOD Single : A 3 HIS : no HD1:sc= -0.164 X(o=-0.16,f=-0.04) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.395 4.349 -1.282 1.00 52.21 N ATOM 2 CA CYS A 1 1.340 4.011 -0.336 1.00 64.21 C ATOM 3 C CYS A 1 0.102 3.497 -1.064 1.00 23.11 C ATOM 4 O CYS A 1 -0.319 4.061 -2.073 1.00 31.13 O ATOM 5 CB CYS A 1 0.977 5.230 0.515 1.00 24.04 C ATOM 6 SG CYS A 1 2.376 5.933 1.445 1.00 71.02 S ATOM 0 H3 CYS A 1 3.046 5.033 -0.846 1.00 52.21 H new ATOM 0 HA CYS A 1 1.711 3.220 0.316 1.00 64.21 H new ATOM 0 HB2 CYS A 1 0.562 6.001 -0.134 1.00 24.04 H new ATOM 0 HB3 CYS A 1 0.193 4.948 1.218 1.00 24.04 H new ATOM 10 N THR A 2 -0.481 2.420 -0.543 1.00 70.12 N ATOM 11 CA THR A 2 -1.670 1.830 -1.141 1.00 22.03 C ATOM 12 C THR A 2 -2.938 2.353 -0.478 1.00 64.03 C ATOM 13 O THR A 2 -2.938 2.692 0.705 1.00 71.31 O ATOM 14 CB THR A 2 -1.647 0.292 -1.038 1.00 1.32 C ATOM 15 OG1 THR A 2 -1.015 -0.106 0.184 1.00 33.22 O ATOM 16 CG2 THR A 2 -0.909 -0.319 -2.220 1.00 12.41 C ATOM 0 H THR A 2 -0.147 1.940 0.293 1.00 70.12 H new ATOM 0 HA THR A 2 -1.669 2.117 -2.193 1.00 22.03 H new ATOM 0 HB THR A 2 -2.676 -0.067 -1.049 1.00 1.32 H new ATOM 0 HG1 THR A 2 -1.005 -1.084 0.244 1.00 33.22 H new ATOM 0 HG21 THR A 2 -0.906 -1.405 -2.125 1.00 12.41 H new ATOM 0 HG22 THR A 2 -1.409 -0.037 -3.146 1.00 12.41 H new ATOM 0 HG23 THR A 2 0.118 0.047 -2.236 1.00 12.41 H new ATOM 24 N HIS A 3 -4.020 2.417 -1.249 1.00 61.43 N ATOM 25 CA HIS A 3 -5.297 2.898 -0.734 1.00 14.55 C ATOM 26 C HIS A 3 -6.440 1.994 -1.184 1.00 44.30 C ATOM 27 O HIS A 3 -6.631 1.765 -2.378 1.00 74.44 O ATOM 28 CB HIS A 3 -5.552 4.332 -1.203 1.00 70.22 C ATOM 29 CG HIS A 3 -4.488 5.298 -0.779 1.00 43.52 C ATOM 30 ND1 HIS A 3 -3.902 6.199 -1.643 1.00 22.11 N ATOM 31 CD2 HIS A 3 -3.908 5.502 0.426 1.00 30.52 C ATOM 32 CE1 HIS A 3 -3.006 6.915 -0.989 1.00 34.14 C ATOM 33 NE2 HIS A 3 -2.989 6.511 0.270 1.00 41.23 N ATOM 0 H HIS A 3 -4.037 2.142 -2.231 1.00 61.43 H new ATOM 0 HA HIS A 3 -5.251 2.881 0.355 1.00 14.55 H new ATOM 0 HB2 HIS A 3 -5.628 4.342 -2.290 1.00 70.22 H new ATOM 0 HB3 HIS A 3 -6.513 4.668 -0.813 1.00 70.22 H new ATOM 0 HD2 HIS A 3 -4.127 4.971 1.340 1.00 30.52 H new ATOM 0 HE1 HIS A 3 -2.392 7.697 -1.410 1.00 34.14 H new ATOM 0 HE2 HIS A 3 -2.391 6.887 1.006 1.00 41.23 H new HETATM 40 N DPN A 4 -7.198 1.482 -0.218 1.00 63.11 N HETATM 41 CA DPN A 4 -8.321 0.602 -0.515 1.00 12.04 C HETATM 42 C DPN A 4 -8.307 -0.624 0.394 1.00 1.24 C HETATM 43 O DPN A 4 -9.121 -0.742 1.309 1.00 73.10 O HETATM 44 CB DPN A 4 -9.643 1.356 -0.353 1.00 65.53 C HETATM 45 CG DPN A 4 -9.957 2.269 -1.501 1.00 41.45 C HETATM 46 CD1 DPN A 4 -10.232 1.756 -2.757 1.00 1.52 C HETATM 47 CD2 DPN A 4 -9.978 3.644 -1.324 1.00 23.41 C HETATM 48 CE1 DPN A 4 -10.523 2.597 -3.816 1.00 34.14 C HETATM 49 CE2 DPN A 4 -10.267 4.488 -2.379 1.00 11.12 C HETATM 50 CZ DPN A 4 -10.539 3.964 -3.627 1.00 51.42 C HETATM 0 HZ DPN A 4 -10.766 4.628 -4.461 1.00 51.42 H new HETATM 0 HE2 DPN A 4 -10.280 5.567 -2.226 1.00 11.12 H new HETATM 0 HE1 DPN A 4 -10.740 2.180 -4.800 1.00 34.14 H new HETATM 0 HD2 DPN A 4 -9.764 4.064 -0.341 1.00 23.41 H new HETATM 0 HD1 DPN A 4 -10.219 0.677 -2.913 1.00 1.52 H new HETATM 0 HB3 DPN A 4 -10.452 0.634 -0.242 1.00 65.53 H new HETATM 0 HB2 DPN A 4 -9.608 1.940 0.566 1.00 65.53 H new HETATM 0 HA DPN A 4 -8.225 0.267 -1.548 1.00 12.04 H new HETATM 0 H DPN A 4 -6.536 1.234 0.518 1.00 63.11 H new HETATM 60 N MMO A 5 -7.375 -1.536 0.133 1.00 12.43 N HETATM 61 CA MMO A 5 -7.252 -2.752 0.927 1.00 0.32 C HETATM 62 C MMO A 5 -5.863 -2.858 1.548 1.00 42.53 C HETATM 63 O MMO A 5 -4.872 -3.053 0.846 1.00 0.41 O HETATM 64 CB MMO A 5 -7.530 -3.981 0.060 1.00 23.21 C HETATM 65 CG MMO A 5 -9.010 -4.234 -0.181 1.00 21.23 C HETATM 66 CD MMO A 5 -9.520 -3.452 -1.381 1.00 50.44 C HETATM 67 NE MMO A 5 -9.364 -4.196 -2.628 1.00 75.33 N HETATM 68 CZ MMO A 5 -9.768 -3.743 -3.810 1.00 40.11 C HETATM 69 NH2 MMO A 5 -10.349 -2.556 -3.904 1.00 61.23 N HETATM 70 NH1 MMO A 5 -9.591 -4.480 -4.900 1.00 52.05 N HETATM 71 CN MMO A 5 -6.444 -1.309 -0.983 1.00 64.43 C HETATM 0 HH22 MMO A 5 -10.658 -2.210 -4.812 1.00 61.23 H new HETATM 0 HH21 MMO A 5 -10.487 -1.988 -3.068 1.00 61.23 H new HETATM 0 HH11 MMO A 5 -9.957 -3.982 -5.711 1.00 52.05 H new HETATM 0 HCG2 MMO A 5 -9.177 -5.299 -0.342 1.00 21.23 H new HETATM 0 HCG1 MMO A 5 -9.578 -3.953 0.706 1.00 21.23 H new HETATM 0 HCD2 MMO A 5 -10.572 -3.208 -1.234 1.00 50.44 H new HETATM 0 HCD1 MMO A 5 -8.981 -2.507 -1.453 1.00 50.44 H new HETATM 0 HCB2 MMO A 5 -7.030 -3.858 -0.901 1.00 23.21 H new HETATM 0 HCB1 MMO A 5 -7.093 -4.858 0.537 1.00 23.21 H new HETATM 0 HE MMO A 5 -8.921 -5.114 -2.589 1.00 75.33 H new HETATM 0 HC3 MMO A 5 -5.422 -1.283 -0.605 1.00 64.43 H new HETATM 0 HC2 MMO A 5 -6.542 -2.117 -1.708 1.00 64.43 H new HETATM 0 HC1 MMO A 5 -6.677 -0.359 -1.464 1.00 64.43 H new HETATM 0 HA MMO A 5 -7.987 -2.708 1.731 1.00 0.32 H new ATOM 87 N TRP A 6 -5.801 -2.728 2.868 1.00 62.51 N ATOM 88 CA TRP A 6 -4.533 -2.809 3.585 1.00 1.31 C ATOM 89 C TRP A 6 -3.547 -1.768 3.067 1.00 73.02 C ATOM 90 O TRP A 6 -2.586 -2.083 2.364 1.00 53.43 O ATOM 91 CB TRP A 6 -3.933 -4.210 3.445 1.00 53.32 C ATOM 92 CG TRP A 6 -4.375 -5.155 4.522 1.00 0.14 C ATOM 93 CD1 TRP A 6 -3.727 -5.425 5.693 1.00 1.41 C ATOM 94 CD2 TRP A 6 -5.562 -5.956 4.524 1.00 74.02 C ATOM 95 NE1 TRP A 6 -4.440 -6.344 6.424 1.00 74.42 N ATOM 96 CE2 TRP A 6 -5.569 -6.686 5.729 1.00 50.21 C ATOM 97 CE3 TRP A 6 -6.619 -6.126 3.627 1.00 12.54 C ATOM 98 CZ2 TRP A 6 -6.592 -7.572 6.055 1.00 64.20 C ATOM 99 CZ3 TRP A 6 -7.634 -7.006 3.952 1.00 42.23 C ATOM 100 CH2 TRP A 6 -7.616 -7.721 5.159 1.00 50.42 C ATOM 0 H TRP A 6 -6.613 -2.566 3.464 1.00 62.51 H new ATOM 0 HA TRP A 6 -4.727 -2.607 4.638 1.00 1.31 H new ATOM 0 HB2 TRP A 6 -4.210 -4.621 2.474 1.00 53.32 H new ATOM 0 HB3 TRP A 6 -2.846 -4.135 3.461 1.00 53.32 H new ATOM 0 HD1 TRP A 6 -2.791 -4.981 6.000 1.00 1.41 H new ATOM 0 HE1 TRP A 6 -4.172 -6.712 7.337 1.00 74.42 H new ATOM 0 HE3 TRP A 6 -6.643 -5.579 2.696 1.00 12.54 H new ATOM 0 HZ2 TRP A 6 -6.578 -8.123 6.984 1.00 64.20 H new ATOM 0 HZ3 TRP A 6 -8.455 -7.146 3.265 1.00 42.23 H new ATOM 0 HH2 TRP A 6 -8.424 -8.401 5.385 1.00 50.42 H new ATOM 110 N PRO A 7 -3.789 -0.495 3.420 1.00 13.12 N ATOM 111 CA PRO A 7 -2.933 0.617 3.001 1.00 23.01 C ATOM 112 C PRO A 7 -1.567 0.586 3.680 1.00 71.42 C ATOM 113 O PRO A 7 -1.460 0.780 4.891 1.00 44.41 O ATOM 114 CB PRO A 7 -3.718 1.854 3.442 1.00 3.32 C ATOM 115 CG PRO A 7 -4.570 1.382 4.570 1.00 11.20 C ATOM 116 CD PRO A 7 -4.915 -0.049 4.254 1.00 42.13 C ATOM 0 HA PRO A 7 -2.721 0.587 1.932 1.00 23.01 H new ATOM 0 HB2 PRO A 7 -3.050 2.654 3.759 1.00 3.32 H new ATOM 0 HB3 PRO A 7 -4.324 2.249 2.627 1.00 3.32 H new ATOM 0 HG2 PRO A 7 -4.038 1.456 5.519 1.00 11.20 H new ATOM 0 HG3 PRO A 7 -5.470 1.990 4.661 1.00 11.20 H new ATOM 0 HD2 PRO A 7 -5.007 -0.649 5.159 1.00 42.13 H new ATOM 0 HD3 PRO A 7 -5.864 -0.126 3.723 1.00 42.13 H new ATOM 121 N ILE A 8 -0.525 0.338 2.891 1.00 11.13 N ATOM 122 CA ILE A 8 0.833 0.282 3.417 1.00 63.22 C ATOM 123 C ILE A 8 1.771 1.171 2.607 1.00 31.41 C ATOM 124 O ILE A 8 1.732 1.177 1.377 1.00 22.34 O ATOM 125 CB ILE A 8 1.378 -1.157 3.416 1.00 35.24 C ATOM 126 CG1 ILE A 8 0.365 -2.111 4.053 1.00 32.44 C ATOM 127 CG2 ILE A 8 2.710 -1.222 4.149 1.00 63.54 C ATOM 128 CD1 ILE A 8 -0.006 -1.738 5.472 1.00 24.42 C ATOM 0 H ILE A 8 -0.596 0.173 1.887 1.00 11.13 H new ATOM 0 HA ILE A 8 0.790 0.643 4.444 1.00 63.22 H new ATOM 0 HB ILE A 8 1.540 -1.466 2.383 1.00 35.24 H new ATOM 0 HG12 ILE A 8 -0.538 -2.130 3.443 1.00 32.44 H new ATOM 0 HG13 ILE A 8 0.775 -3.121 4.047 1.00 32.44 H new ATOM 0 HG21 ILE A 8 3.081 -2.247 4.139 1.00 63.54 H new ATOM 0 HG22 ILE A 8 3.430 -0.570 3.654 1.00 63.54 H new ATOM 0 HG23 ILE A 8 2.574 -0.896 5.180 1.00 63.54 H new ATOM 0 HD11 ILE A 8 -0.727 -2.457 5.860 1.00 24.42 H new ATOM 0 HD12 ILE A 8 0.888 -1.747 6.096 1.00 24.42 H new ATOM 0 HD13 ILE A 8 -0.446 -0.741 5.483 1.00 24.42 H new ATOM 139 N CYS A 9 2.618 1.919 3.307 1.00 13.41 N ATOM 140 CA CYS A 9 3.569 2.811 2.656 1.00 41.13 C ATOM 141 C CYS A 9 4.927 2.135 2.496 1.00 15.50 C ATOM 142 O CYS A 9 5.314 1.297 3.311 1.00 41.34 O ATOM 143 CB CYS A 9 3.721 4.105 3.460 1.00 32.05 C ATOM 144 SG CYS A 9 2.305 5.241 3.313 1.00 44.11 S ATOM 0 H CYS A 9 2.665 1.925 4.326 1.00 13.41 H new ATOM 0 HA CYS A 9 3.184 3.051 1.665 1.00 41.13 H new ATOM 0 HB2 CYS A 9 3.863 3.853 4.511 1.00 32.05 H new ATOM 0 HB3 CYS A 9 4.623 4.621 3.131 1.00 32.05 H new ATOM 148 N PHE A 10 5.648 2.508 1.445 1.00 23.02 N ATOM 149 CA PHE A 10 6.964 1.938 1.178 1.00 40.13 C ATOM 150 C PHE A 10 8.054 2.996 1.317 1.00 15.45 C ATOM 151 O PHE A 10 7.797 4.200 1.261 1.00 64.32 O ATOM 152 CB PHE A 10 7.006 1.329 -0.224 1.00 23.22 C ATOM 153 CG PHE A 10 6.529 -0.095 -0.273 1.00 74.44 C ATOM 154 CD1 PHE A 10 7.093 -1.057 0.551 1.00 5.33 C ATOM 155 CD2 PHE A 10 5.519 -0.474 -1.143 1.00 2.43 C ATOM 156 CE1 PHE A 10 6.657 -2.368 0.506 1.00 0.20 C ATOM 157 CE2 PHE A 10 5.079 -1.783 -1.192 1.00 61.31 C ATOM 158 CZ PHE A 10 5.650 -2.732 -0.363 1.00 4.24 C ATOM 0 H PHE A 10 5.344 3.203 0.763 1.00 23.02 H new ATOM 0 HA PHE A 10 7.147 1.154 1.913 1.00 40.13 H new ATOM 0 HB2 PHE A 10 6.392 1.933 -0.892 1.00 23.22 H new ATOM 0 HB3 PHE A 10 8.028 1.375 -0.601 1.00 23.22 H new ATOM 0 HD1 PHE A 10 7.881 -0.779 1.235 1.00 5.33 H new ATOM 0 HD2 PHE A 10 5.070 0.264 -1.791 1.00 2.43 H new ATOM 0 HE1 PHE A 10 7.106 -3.108 1.152 1.00 0.20 H new ATOM 0 HE2 PHE A 10 4.292 -2.064 -1.876 1.00 61.31 H new ATOM 0 HZ PHE A 10 5.308 -3.756 -0.396 1.00 4.24 H new ATOM 167 N PRO A 11 9.302 2.541 1.503 1.00 71.55 N ATOM 168 CA PRO A 11 10.455 3.430 1.653 1.00 73.13 C ATOM 169 C PRO A 11 10.807 4.149 0.355 1.00 2.51 C ATOM 170 O PRO A 11 11.283 5.284 0.374 1.00 31.43 O ATOM 171 CB PRO A 11 11.586 2.482 2.063 1.00 23.53 C ATOM 172 CG PRO A 11 11.183 1.155 1.515 1.00 15.15 C ATOM 173 CD PRO A 11 9.680 1.119 1.580 1.00 32.04 C ATOM 0 HA PRO A 11 10.264 4.224 2.375 1.00 73.13 H new ATOM 0 HB2 PRO A 11 12.543 2.806 1.653 1.00 23.53 H new ATOM 0 HB3 PRO A 11 11.699 2.445 3.146 1.00 23.53 H new ATOM 0 HG2 PRO A 11 11.532 1.034 0.490 1.00 15.15 H new ATOM 0 HG3 PRO A 11 11.618 0.343 2.098 1.00 15.15 H new ATOM 0 HD2 PRO A 11 9.256 0.545 0.756 1.00 32.04 H new ATOM 0 HD3 PRO A 11 9.328 0.659 2.503 1.00 32.04 H new ATOM 178 N ASP A 12 10.569 3.481 -0.768 1.00 21.24 N ATOM 179 CA ASP A 12 10.858 4.056 -2.076 1.00 52.52 C ATOM 180 C ASP A 12 9.902 5.203 -2.390 1.00 33.40 C ATOM 181 O ASP A 12 10.325 6.286 -2.796 1.00 61.42 O ATOM 182 CB ASP A 12 10.762 2.985 -3.163 1.00 62.14 C ATOM 183 CG ASP A 12 11.387 1.671 -2.736 1.00 13.31 C ATOM 184 OD1 ASP A 12 12.574 1.677 -2.349 1.00 52.11 O ATOM 185 OD2 ASP A 12 10.690 0.635 -2.791 1.00 12.04 O ATOM 0 H ASP A 12 10.176 2.540 -0.799 1.00 21.24 H new ATOM 0 HA ASP A 12 11.874 4.449 -2.054 1.00 52.52 H new ATOM 0 HB2 ASP A 12 9.715 2.821 -3.416 1.00 62.14 H new ATOM 0 HB3 ASP A 12 11.256 3.343 -4.066 1.00 62.14 H new ATOM 189 N GLY A 13 8.609 4.957 -2.198 1.00 42.42 N ATOM 190 CA GLY A 13 7.614 5.979 -2.466 1.00 25.11 C ATOM 191 C GLY A 13 6.331 5.402 -3.033 1.00 64.13 C ATOM 192 O GLY A 13 5.973 5.673 -4.179 1.00 22.33 O ATOM 0 H GLY A 13 8.234 4.070 -1.862 1.00 42.42 H new ATOM 0 HA2 GLY A 13 7.391 6.516 -1.544 1.00 25.11 H new ATOM 0 HA3 GLY A 13 8.023 6.706 -3.167 1.00 25.11 H new ATOM 196 N ARG A 14 5.636 4.604 -2.228 1.00 35.43 N ATOM 197 CA ARG A 14 4.388 3.985 -2.656 1.00 34.52 C ATOM 198 C ARG A 14 3.512 3.640 -1.455 1.00 1.55 C ATOM 199 O ARG A 14 3.871 2.796 -0.634 1.00 0.05 O ATOM 200 CB ARG A 14 4.673 2.722 -3.472 1.00 33.43 C ATOM 201 CG ARG A 14 3.419 2.027 -3.974 1.00 22.41 C ATOM 202 CD ARG A 14 3.760 0.841 -4.865 1.00 5.31 C ATOM 203 NE ARG A 14 4.184 1.262 -6.197 1.00 72.41 N ATOM 204 CZ ARG A 14 4.697 0.434 -7.102 1.00 52.02 C ATOM 205 NH1 ARG A 14 4.848 -0.851 -6.817 1.00 71.42 N ATOM 206 NH2 ARG A 14 5.061 0.894 -8.293 1.00 72.30 N ATOM 0 H ARG A 14 5.917 4.371 -1.275 1.00 35.43 H new ATOM 0 HA ARG A 14 3.853 4.700 -3.281 1.00 34.52 H new ATOM 0 HB2 ARG A 14 5.299 2.984 -4.325 1.00 33.43 H new ATOM 0 HB3 ARG A 14 5.244 2.025 -2.859 1.00 33.43 H new ATOM 0 HG2 ARG A 14 2.825 1.688 -3.125 1.00 22.41 H new ATOM 0 HG3 ARG A 14 2.805 2.737 -4.529 1.00 22.41 H new ATOM 0 HD2 ARG A 14 4.553 0.255 -4.401 1.00 5.31 H new ATOM 0 HD3 ARG A 14 2.890 0.190 -4.950 1.00 5.31 H new ATOM 0 HE ARG A 14 4.081 2.245 -6.447 1.00 72.41 H new ATOM 0 HH11 ARG A 14 4.571 -1.207 -5.902 1.00 71.42 H new ATOM 0 HH12 ARG A 14 5.242 -1.485 -7.512 1.00 71.42 H new ATOM 0 HH21 ARG A 14 4.947 1.883 -8.514 1.00 72.30 H new ATOM 0 HH22 ARG A 14 5.455 0.258 -8.987 1.00 72.30 H new TER 217 ARG A 14