USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 80:sc= 0.0692 USER MOD Single : A 3 HIS : no HD1:sc= -0.681 X(o=-0.68,f=-0.6) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.570 3.882 -2.081 1.00 3.04 N ATOM 2 CA CYS A 1 1.619 3.788 -0.979 1.00 73.25 C ATOM 3 C CYS A 1 0.274 3.259 -1.466 1.00 1.53 C ATOM 4 O CYS A 1 -0.289 3.761 -2.442 1.00 20.10 O ATOM 5 CB CYS A 1 1.434 5.156 -0.321 1.00 1.31 C ATOM 6 SG CYS A 1 2.689 5.550 0.940 1.00 32.22 S ATOM 0 H3 CYS A 1 3.478 4.244 -1.726 1.00 3.04 H new ATOM 0 HA CYS A 1 2.019 3.090 -0.244 1.00 73.25 H new ATOM 0 HB2 CYS A 1 1.456 5.925 -1.093 1.00 1.31 H new ATOM 0 HB3 CYS A 1 0.447 5.195 0.139 1.00 1.31 H new ATOM 10 N THR A 2 -0.241 2.242 -0.779 1.00 0.24 N ATOM 11 CA THR A 2 -1.518 1.644 -1.142 1.00 13.32 C ATOM 12 C THR A 2 -2.647 2.190 -0.273 1.00 71.52 C ATOM 13 O THR A 2 -2.431 2.554 0.884 1.00 63.11 O ATOM 14 CB THR A 2 -1.480 0.110 -1.011 1.00 55.53 C ATOM 15 OG1 THR A 2 -0.526 -0.271 -0.014 1.00 11.22 O ATOM 16 CG2 THR A 2 -1.119 -0.538 -2.339 1.00 54.01 C ATOM 0 H THR A 2 0.208 1.817 0.032 1.00 0.24 H new ATOM 0 HA THR A 2 -1.704 1.906 -2.183 1.00 13.32 H new ATOM 0 HB THR A 2 -2.472 -0.233 -0.716 1.00 55.53 H new ATOM 0 HG1 THR A 2 -0.925 -0.171 0.876 1.00 11.22 H new ATOM 0 HG21 THR A 2 -1.098 -1.621 -2.221 1.00 54.01 H new ATOM 0 HG22 THR A 2 -1.862 -0.268 -3.089 1.00 54.01 H new ATOM 0 HG23 THR A 2 -0.137 -0.189 -2.659 1.00 54.01 H new ATOM 24 N HIS A 3 -3.849 2.239 -0.834 1.00 5.45 N ATOM 25 CA HIS A 3 -5.013 2.739 -0.109 1.00 53.15 C ATOM 26 C HIS A 3 -6.291 2.074 -0.609 1.00 21.12 C ATOM 27 O HIS A 3 -6.617 2.143 -1.794 1.00 23.52 O ATOM 28 CB HIS A 3 -5.121 4.258 -0.260 1.00 42.14 C ATOM 29 CG HIS A 3 -4.006 5.005 0.403 1.00 3.32 C ATOM 30 ND1 HIS A 3 -2.939 5.535 -0.293 1.00 51.10 N ATOM 31 CD2 HIS A 3 -3.797 5.315 1.703 1.00 32.14 C ATOM 32 CE1 HIS A 3 -2.120 6.136 0.554 1.00 0.30 C ATOM 33 NE2 HIS A 3 -2.618 6.016 1.771 1.00 72.34 N ATOM 0 H HIS A 3 -4.044 1.939 -1.789 1.00 5.45 H new ATOM 0 HA HIS A 3 -4.886 2.495 0.946 1.00 53.15 H new ATOM 0 HB2 HIS A 3 -5.136 4.510 -1.320 1.00 42.14 H new ATOM 0 HB3 HIS A 3 -6.070 4.590 0.160 1.00 42.14 H new ATOM 0 HD2 HIS A 3 -4.438 5.059 2.533 1.00 32.14 H new ATOM 0 HE1 HIS A 3 -1.200 6.639 0.294 1.00 0.30 H new ATOM 0 HE2 HIS A 3 -2.196 6.384 2.623 1.00 72.34 H new HETATM 40 N DPN A 4 -7.014 1.429 0.303 1.00 50.40 N HETATM 41 CA DPN A 4 -8.255 0.752 -0.045 1.00 64.42 C HETATM 42 C DPN A 4 -8.322 -0.631 0.601 1.00 11.14 C HETATM 43 O DPN A 4 -9.066 -0.847 1.555 1.00 52.42 O HETATM 44 CB DPN A 4 -9.457 1.589 0.395 1.00 5.20 C HETATM 45 CG DPN A 4 -9.526 2.935 -0.270 1.00 2.21 C HETATM 46 CD1 DPN A 4 -9.506 3.040 -1.652 1.00 24.24 C HETATM 47 CD2 DPN A 4 -9.611 4.092 0.485 1.00 22.02 C HETATM 48 CE1 DPN A 4 -9.569 4.277 -2.267 1.00 24.03 C HETATM 49 CE2 DPN A 4 -9.674 5.332 -0.124 1.00 22.22 C HETATM 50 CZ DPN A 4 -9.654 5.424 -1.502 1.00 30.02 C HETATM 0 HZ DPN A 4 -9.705 6.400 -1.985 1.00 30.02 H new HETATM 0 HE2 DPN A 4 -9.739 6.235 0.482 1.00 22.22 H new HETATM 0 HE1 DPN A 4 -9.552 4.347 -3.355 1.00 24.03 H new HETATM 0 HD2 DPN A 4 -9.628 4.025 1.573 1.00 22.02 H new HETATM 0 HD1 DPN A 4 -9.440 2.138 -2.260 1.00 24.24 H new HETATM 0 HB3 DPN A 4 -10.372 1.038 0.178 1.00 5.20 H new HETATM 0 HB2 DPN A 4 -9.417 1.728 1.475 1.00 5.20 H new HETATM 0 HA DPN A 4 -8.281 0.630 -1.128 1.00 64.42 H new HETATM 0 H DPN A 4 -6.333 0.967 0.906 1.00 50.40 H new HETATM 60 N MMO A 5 -7.535 -1.563 0.071 1.00 2.54 N HETATM 61 CA MMO A 5 -7.504 -2.922 0.594 1.00 31.03 C HETATM 62 C MMO A 5 -6.102 -3.285 1.078 1.00 11.02 C HETATM 63 O MMO A 5 -5.734 -4.459 1.118 1.00 3.55 O HETATM 64 CB MMO A 5 -7.959 -3.914 -0.477 1.00 44.22 C HETATM 65 CG MMO A 5 -9.394 -3.706 -0.931 1.00 53.24 C HETATM 66 CD MMO A 5 -10.003 -4.992 -1.467 1.00 55.54 C HETATM 67 NE MMO A 5 -10.351 -5.921 -0.396 1.00 51.01 N HETATM 68 CZ MMO A 5 -10.774 -7.163 -0.607 1.00 2.21 C HETATM 69 NH2 MMO A 5 -10.899 -7.621 -1.844 1.00 42.41 N HETATM 70 NH1 MMO A 5 -11.071 -7.946 0.422 1.00 34.34 N HETATM 71 CN MMO A 5 -6.679 -1.213 -1.072 1.00 14.51 C HETATM 0 HH22 MMO A 5 -11.224 -8.575 -2.004 1.00 42.41 H new HETATM 0 HH21 MMO A 5 -10.670 -7.020 -2.636 1.00 42.41 H new HETATM 0 HH11 MMO A 5 -11.376 -8.857 0.080 1.00 34.34 H new HETATM 0 HCG2 MMO A 5 -9.991 -3.340 -0.096 1.00 53.24 H new HETATM 0 HCG1 MMO A 5 -9.424 -2.938 -1.704 1.00 53.24 H new HETATM 0 HCD2 MMO A 5 -10.896 -4.756 -2.046 1.00 55.54 H new HETATM 0 HCD1 MMO A 5 -9.299 -5.471 -2.147 1.00 55.54 H new HETATM 0 HCB2 MMO A 5 -7.298 -3.832 -1.340 1.00 44.22 H new HETATM 0 HCB1 MMO A 5 -7.853 -4.927 -0.090 1.00 44.22 H new HETATM 0 HE MMO A 5 -10.265 -5.599 0.568 1.00 51.01 H new HETATM 0 HC3 MMO A 5 -5.634 -1.377 -0.808 1.00 14.51 H new HETATM 0 HC2 MMO A 5 -6.940 -1.837 -1.926 1.00 14.51 H new HETATM 0 HC1 MMO A 5 -6.828 -0.164 -1.330 1.00 14.51 H new HETATM 0 HA MMO A 5 -8.188 -2.975 1.441 1.00 31.03 H new ATOM 87 N TRP A 6 -5.325 -2.270 1.442 1.00 65.51 N ATOM 88 CA TRP A 6 -3.965 -2.484 1.920 1.00 10.02 C ATOM 89 C TRP A 6 -3.331 -1.169 2.360 1.00 65.35 C ATOM 90 O TRP A 6 -2.465 -0.614 1.686 1.00 12.13 O ATOM 91 CB TRP A 6 -3.114 -3.135 0.831 1.00 62.34 C ATOM 92 CG TRP A 6 -2.014 -3.999 1.370 1.00 61.04 C ATOM 93 CD1 TRP A 6 -1.232 -3.742 2.460 1.00 2.04 C ATOM 94 CD2 TRP A 6 -1.576 -5.256 0.845 1.00 52.40 C ATOM 95 NE1 TRP A 6 -0.332 -4.766 2.642 1.00 4.01 N ATOM 96 CE2 TRP A 6 -0.525 -5.707 1.666 1.00 33.21 C ATOM 97 CE3 TRP A 6 -1.973 -6.047 -0.237 1.00 54.44 C ATOM 98 CZ2 TRP A 6 0.136 -6.911 1.436 1.00 34.10 C ATOM 99 CZ3 TRP A 6 -1.316 -7.241 -0.464 1.00 4.54 C ATOM 100 CH2 TRP A 6 -0.271 -7.664 0.368 1.00 62.02 C ATOM 0 H TRP A 6 -5.614 -1.292 1.415 1.00 65.51 H new ATOM 0 HA TRP A 6 -4.010 -3.151 2.781 1.00 10.02 H new ATOM 0 HB2 TRP A 6 -3.757 -3.737 0.189 1.00 62.34 H new ATOM 0 HB3 TRP A 6 -2.680 -2.355 0.205 1.00 62.34 H new ATOM 0 HD1 TRP A 6 -1.309 -2.865 3.086 1.00 2.04 H new ATOM 0 HE1 TRP A 6 0.366 -4.816 3.384 1.00 4.01 H new ATOM 0 HE3 TRP A 6 -2.778 -5.731 -0.883 1.00 54.44 H new ATOM 0 HZ2 TRP A 6 0.941 -7.239 2.077 1.00 34.10 H new ATOM 0 HZ3 TRP A 6 -1.613 -7.860 -1.298 1.00 4.54 H new ATOM 0 HH2 TRP A 6 0.223 -8.602 0.163 1.00 62.02 H new ATOM 110 N PRO A 7 -3.771 -0.656 3.518 1.00 40.31 N ATOM 111 CA PRO A 7 -3.261 0.601 4.075 1.00 34.15 C ATOM 112 C PRO A 7 -1.822 0.473 4.564 1.00 11.23 C ATOM 113 O PRO A 7 -1.579 0.143 5.726 1.00 20.42 O ATOM 114 CB PRO A 7 -4.203 0.880 5.247 1.00 3.43 C ATOM 115 CG PRO A 7 -4.721 -0.459 5.644 1.00 31.03 C ATOM 116 CD PRO A 7 -4.805 -1.262 4.375 1.00 32.32 C ATOM 0 HA PRO A 7 -3.240 1.398 3.332 1.00 34.15 H new ATOM 0 HB2 PRO A 7 -3.677 1.361 6.072 1.00 3.43 H new ATOM 0 HB3 PRO A 7 -5.014 1.547 4.953 1.00 3.43 H new ATOM 0 HG2 PRO A 7 -4.057 -0.936 6.365 1.00 31.03 H new ATOM 0 HG3 PRO A 7 -5.699 -0.375 6.118 1.00 31.03 H new ATOM 0 HD2 PRO A 7 -4.609 -2.319 4.555 1.00 32.32 H new ATOM 0 HD3 PRO A 7 -5.794 -1.194 3.921 1.00 32.32 H new ATOM 121 N ILE A 8 -0.872 0.739 3.674 1.00 44.50 N ATOM 122 CA ILE A 8 0.542 0.656 4.018 1.00 51.41 C ATOM 123 C ILE A 8 1.367 1.639 3.195 1.00 44.10 C ATOM 124 O ILE A 8 0.903 2.157 2.179 1.00 71.32 O ATOM 125 CB ILE A 8 1.092 -0.767 3.799 1.00 52.22 C ATOM 126 CG1 ILE A 8 0.886 -1.198 2.345 1.00 14.22 C ATOM 127 CG2 ILE A 8 0.418 -1.746 4.748 1.00 61.42 C ATOM 128 CD1 ILE A 8 1.654 -2.448 1.971 1.00 42.32 C ATOM 0 H ILE A 8 -1.056 1.014 2.709 1.00 44.50 H new ATOM 0 HA ILE A 8 0.625 0.911 5.074 1.00 51.41 H new ATOM 0 HB ILE A 8 2.161 -0.765 4.010 1.00 52.22 H new ATOM 0 HG12 ILE A 8 -0.177 -1.369 2.172 1.00 14.22 H new ATOM 0 HG13 ILE A 8 1.189 -0.384 1.687 1.00 14.22 H new ATOM 0 HG21 ILE A 8 0.817 -2.747 4.582 1.00 61.42 H new ATOM 0 HG22 ILE A 8 0.610 -1.445 5.778 1.00 61.42 H new ATOM 0 HG23 ILE A 8 -0.657 -1.748 4.565 1.00 61.42 H new ATOM 0 HD11 ILE A 8 1.461 -2.695 0.927 1.00 42.32 H new ATOM 0 HD12 ILE A 8 2.721 -2.275 2.112 1.00 42.32 H new ATOM 0 HD13 ILE A 8 1.334 -3.275 2.605 1.00 42.32 H new ATOM 139 N CYS A 9 2.594 1.891 3.640 1.00 4.42 N ATOM 140 CA CYS A 9 3.485 2.812 2.945 1.00 13.51 C ATOM 141 C CYS A 9 4.889 2.224 2.826 1.00 45.24 C ATOM 142 O CYS A 9 5.398 1.611 3.764 1.00 21.22 O ATOM 143 CB CYS A 9 3.544 4.152 3.682 1.00 11.35 C ATOM 144 SG CYS A 9 2.391 5.407 3.034 1.00 2.04 S ATOM 0 H CYS A 9 2.993 1.470 4.479 1.00 4.42 H new ATOM 0 HA CYS A 9 3.090 2.973 1.942 1.00 13.51 H new ATOM 0 HB2 CYS A 9 3.327 3.984 4.737 1.00 11.35 H new ATOM 0 HB3 CYS A 9 4.560 4.542 3.624 1.00 11.35 H new ATOM 148 N PHE A 10 5.509 2.416 1.665 1.00 50.13 N ATOM 149 CA PHE A 10 6.852 1.905 1.422 1.00 23.23 C ATOM 150 C PHE A 10 7.863 3.047 1.353 1.00 41.11 C ATOM 151 O PHE A 10 7.514 4.207 1.137 1.00 31.44 O ATOM 152 CB PHE A 10 6.887 1.100 0.123 1.00 3.33 C ATOM 153 CG PHE A 10 6.517 -0.345 0.303 1.00 54.35 C ATOM 154 CD1 PHE A 10 7.182 -1.132 1.230 1.00 50.01 C ATOM 155 CD2 PHE A 10 5.507 -0.917 -0.453 1.00 71.31 C ATOM 156 CE1 PHE A 10 6.845 -2.462 1.401 1.00 31.13 C ATOM 157 CE2 PHE A 10 5.165 -2.245 -0.287 1.00 60.02 C ATOM 158 CZ PHE A 10 5.836 -3.020 0.639 1.00 50.32 C ATOM 0 H PHE A 10 5.102 2.922 0.879 1.00 50.13 H new ATOM 0 HA PHE A 10 7.122 1.253 2.253 1.00 23.23 H new ATOM 0 HB2 PHE A 10 6.205 1.555 -0.595 1.00 3.33 H new ATOM 0 HB3 PHE A 10 7.887 1.160 -0.305 1.00 3.33 H new ATOM 0 HD1 PHE A 10 7.973 -0.701 1.826 1.00 50.01 H new ATOM 0 HD2 PHE A 10 4.981 -0.317 -1.181 1.00 71.31 H new ATOM 0 HE1 PHE A 10 7.369 -3.064 2.129 1.00 31.13 H new ATOM 0 HE2 PHE A 10 4.373 -2.677 -0.881 1.00 60.02 H new ATOM 0 HZ PHE A 10 5.573 -4.060 0.767 1.00 50.32 H new ATOM 167 N PRO A 11 9.146 2.709 1.543 1.00 54.51 N ATOM 168 CA PRO A 11 10.236 3.689 1.508 1.00 13.51 C ATOM 169 C PRO A 11 10.484 4.230 0.103 1.00 3.41 C ATOM 170 O PRO A 11 10.805 5.406 -0.073 1.00 70.15 O ATOM 171 CB PRO A 11 11.448 2.892 1.996 1.00 73.51 C ATOM 172 CG PRO A 11 11.127 1.476 1.666 1.00 24.43 C ATOM 173 CD PRO A 11 9.635 1.344 1.807 1.00 2.41 C ATOM 0 HA PRO A 11 10.014 4.566 2.116 1.00 13.51 H new ATOM 0 HB2 PRO A 11 12.362 3.217 1.499 1.00 73.51 H new ATOM 0 HB3 PRO A 11 11.603 3.024 3.067 1.00 73.51 H new ATOM 0 HG2 PRO A 11 11.446 1.230 0.653 1.00 24.43 H new ATOM 0 HG3 PRO A 11 11.644 0.792 2.339 1.00 24.43 H new ATOM 0 HD2 PRO A 11 9.226 0.626 1.096 1.00 2.41 H new ATOM 0 HD3 PRO A 11 9.354 1.002 2.803 1.00 2.41 H new ATOM 178 N ASP A 12 10.334 3.365 -0.893 1.00 53.22 N ATOM 179 CA ASP A 12 10.538 3.757 -2.284 1.00 41.45 C ATOM 180 C ASP A 12 9.652 4.944 -2.651 1.00 55.22 C ATOM 181 O ASP A 12 9.978 5.720 -3.547 1.00 52.21 O ATOM 182 CB ASP A 12 10.248 2.579 -3.215 1.00 14.25 C ATOM 183 CG ASP A 12 8.928 1.906 -2.901 1.00 3.31 C ATOM 184 OD1 ASP A 12 8.949 0.789 -2.340 1.00 62.54 O ATOM 185 OD2 ASP A 12 7.870 2.493 -3.217 1.00 64.42 O ATOM 0 H ASP A 12 10.072 2.388 -0.764 1.00 53.22 H new ATOM 0 HA ASP A 12 11.580 4.056 -2.403 1.00 41.45 H new ATOM 0 HB2 ASP A 12 10.238 2.929 -4.247 1.00 14.25 H new ATOM 0 HB3 ASP A 12 11.053 1.849 -3.134 1.00 14.25 H new ATOM 189 N GLY A 13 8.531 5.077 -1.951 1.00 23.30 N ATOM 190 CA GLY A 13 7.615 6.171 -2.219 1.00 73.13 C ATOM 191 C GLY A 13 6.311 5.697 -2.830 1.00 21.32 C ATOM 192 O GLY A 13 5.605 6.470 -3.479 1.00 54.33 O ATOM 0 H GLY A 13 8.240 4.447 -1.203 1.00 23.30 H new ATOM 0 HA2 GLY A 13 7.406 6.702 -1.290 1.00 73.13 H new ATOM 0 HA3 GLY A 13 8.091 6.883 -2.893 1.00 73.13 H new ATOM 196 N ARG A 14 5.990 4.424 -2.626 1.00 43.21 N ATOM 197 CA ARG A 14 4.765 3.849 -3.166 1.00 34.43 C ATOM 198 C ARG A 14 3.823 3.425 -2.043 1.00 50.31 C ATOM 199 O ARG A 14 4.200 2.655 -1.160 1.00 23.04 O ATOM 200 CB ARG A 14 5.088 2.647 -4.056 1.00 41.51 C ATOM 201 CG ARG A 14 3.994 2.321 -5.058 1.00 25.32 C ATOM 202 CD ARG A 14 4.538 1.531 -6.240 1.00 73.01 C ATOM 203 NE ARG A 14 3.495 0.760 -6.911 1.00 10.52 N ATOM 204 CZ ARG A 14 2.522 1.311 -7.628 1.00 71.11 C ATOM 205 NH1 ARG A 14 2.457 2.627 -7.765 1.00 32.10 N ATOM 206 NH2 ARG A 14 1.608 0.542 -8.208 1.00 15.12 N ATOM 0 H ARG A 14 6.562 3.771 -2.090 1.00 43.21 H new ATOM 0 HA ARG A 14 4.269 4.612 -3.765 1.00 34.43 H new ATOM 0 HB2 ARG A 14 6.015 2.843 -4.594 1.00 41.51 H new ATOM 0 HB3 ARG A 14 5.263 1.775 -3.426 1.00 41.51 H new ATOM 0 HG2 ARG A 14 3.208 1.748 -4.567 1.00 25.32 H new ATOM 0 HG3 ARG A 14 3.539 3.245 -5.415 1.00 25.32 H new ATOM 0 HD2 ARG A 14 4.998 2.216 -6.953 1.00 73.01 H new ATOM 0 HD3 ARG A 14 5.322 0.857 -5.895 1.00 73.01 H new ATOM 0 HE ARG A 14 3.515 -0.256 -6.824 1.00 10.52 H new ATOM 0 HH11 ARG A 14 3.156 3.221 -7.319 1.00 32.10 H new ATOM 0 HH12 ARG A 14 1.708 3.046 -8.316 1.00 32.10 H new ATOM 0 HH21 ARG A 14 1.653 -0.472 -8.103 1.00 15.12 H new ATOM 0 HH22 ARG A 14 0.861 0.965 -8.759 1.00 15.12 H new TER 217 ARG A 14