USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 hydrogens (0 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 Single : A 1 CYS N :NH3+ 158:sc= 0.341 (180deg=0.104) USER MOD Single : A 2 THR OG1 : rot 31:sc= 0.286 USER MOD Single : A 3 HIS : no HD1:sc= -0.428 X(o=-0.43,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.725 4.013 -1.183 1.00 62.15 N ATOM 2 CA CYS A 1 1.532 4.151 -0.353 1.00 33.43 C ATOM 3 C CYS A 1 0.271 3.844 -1.157 1.00 12.23 C ATOM 4 O CYS A 1 -0.046 4.540 -2.122 1.00 45.41 O ATOM 5 CB CYS A 1 1.450 5.562 0.229 1.00 31.14 C ATOM 6 SG CYS A 1 2.961 6.102 1.093 1.00 21.52 S ATOM 0 H3 CYS A 1 3.503 4.562 -0.766 1.00 62.15 H new ATOM 0 HA CYS A 1 1.603 3.433 0.464 1.00 33.43 H new ATOM 0 HB2 CYS A 1 1.235 6.264 -0.577 1.00 31.14 H new ATOM 0 HB3 CYS A 1 0.611 5.608 0.924 1.00 31.14 H new ATOM 10 N THR A 2 -0.443 2.798 -0.753 1.00 12.30 N ATOM 11 CA THR A 2 -1.667 2.400 -1.433 1.00 51.15 C ATOM 12 C THR A 2 -2.881 3.102 -0.837 1.00 73.12 C ATOM 13 O THR A 2 -2.746 3.997 -0.001 1.00 21.54 O ATOM 14 CB THR A 2 -1.880 0.875 -1.360 1.00 23.10 C ATOM 15 OG1 THR A 2 -2.897 0.477 -2.286 1.00 11.51 O ATOM 16 CG2 THR A 2 -2.275 0.453 0.046 1.00 52.30 C ATOM 0 H THR A 2 -0.193 2.211 0.043 1.00 12.30 H new ATOM 0 HA THR A 2 -1.559 2.694 -2.477 1.00 51.15 H new ATOM 0 HB THR A 2 -0.941 0.386 -1.620 1.00 23.10 H new ATOM 0 HG1 THR A 2 -2.888 1.078 -3.060 1.00 11.51 H new ATOM 0 HG21 THR A 2 -2.420 -0.627 0.074 1.00 52.30 H new ATOM 0 HG22 THR A 2 -1.486 0.732 0.745 1.00 52.30 H new ATOM 0 HG23 THR A 2 -3.202 0.951 0.328 1.00 52.30 H new ATOM 24 N HIS A 3 -4.069 2.688 -1.268 1.00 60.43 N ATOM 25 CA HIS A 3 -5.310 3.275 -0.775 1.00 40.04 C ATOM 26 C HIS A 3 -6.505 2.396 -1.124 1.00 3.31 C ATOM 27 O HIS A 3 -6.841 2.223 -2.296 1.00 2.13 O ATOM 28 CB HIS A 3 -5.503 4.676 -1.359 1.00 44.22 C ATOM 29 CG HIS A 3 -5.381 4.723 -2.852 1.00 74.23 C ATOM 30 ND1 HIS A 3 -6.451 4.946 -3.688 1.00 5.12 N ATOM 31 CD2 HIS A 3 -4.301 4.576 -3.657 1.00 32.22 C ATOM 32 CE1 HIS A 3 -6.039 4.933 -4.943 1.00 24.33 C ATOM 33 NE2 HIS A 3 -4.737 4.711 -4.951 1.00 23.53 N ATOM 0 H HIS A 3 -4.198 1.948 -1.958 1.00 60.43 H new ATOM 0 HA HIS A 3 -5.242 3.348 0.310 1.00 40.04 H new ATOM 0 HB2 HIS A 3 -6.486 5.049 -1.071 1.00 44.22 H new ATOM 0 HB3 HIS A 3 -4.766 5.349 -0.921 1.00 44.22 H new ATOM 0 HD2 HIS A 3 -3.286 4.388 -3.339 1.00 32.22 H new ATOM 0 HE1 HIS A 3 -6.661 5.079 -5.814 1.00 24.33 H new ATOM 0 HE2 HIS A 3 -4.151 4.650 -5.784 1.00 23.53 H new ATOM 87 N TRP A 6 -5.462 -3.056 2.406 1.00 4.41 N ATOM 88 CA TRP A 6 -4.125 -3.219 2.969 1.00 45.41 C ATOM 89 C TRP A 6 -3.294 -1.956 2.767 1.00 71.12 C ATOM 90 O TRP A 6 -2.444 -1.881 1.880 1.00 33.42 O ATOM 91 CB TRP A 6 -3.422 -4.417 2.330 1.00 0.33 C ATOM 92 CG TRP A 6 -3.603 -5.690 3.098 1.00 52.43 C ATOM 93 CD1 TRP A 6 -2.632 -6.401 3.748 1.00 1.34 C ATOM 94 CD2 TRP A 6 -4.826 -6.406 3.298 1.00 4.15 C ATOM 95 NE1 TRP A 6 -3.182 -7.514 4.337 1.00 13.12 N ATOM 96 CE2 TRP A 6 -4.526 -7.540 4.076 1.00 42.22 C ATOM 97 CE3 TRP A 6 -6.149 -6.196 2.896 1.00 2.22 C ATOM 98 CZ2 TRP A 6 -5.498 -8.461 4.459 1.00 13.24 C ATOM 99 CZ3 TRP A 6 -7.113 -7.110 3.274 1.00 72.45 C ATOM 100 CH2 TRP A 6 -6.784 -8.230 4.051 1.00 33.32 C ATOM 0 HA TRP A 6 -4.226 -3.398 4.039 1.00 45.41 H new ATOM 0 HB2 TRP A 6 -3.802 -4.555 1.318 1.00 0.33 H new ATOM 0 HB3 TRP A 6 -2.357 -4.201 2.244 1.00 0.33 H new ATOM 0 HD1 TRP A 6 -1.588 -6.128 3.792 1.00 1.34 H new ATOM 0 HE1 TRP A 6 -2.671 -8.209 4.881 1.00 13.12 H new ATOM 0 HE3 TRP A 6 -6.412 -5.334 2.300 1.00 2.22 H new ATOM 0 HZ2 TRP A 6 -5.246 -9.325 5.056 1.00 13.24 H new ATOM 0 HZ3 TRP A 6 -8.137 -6.960 2.966 1.00 72.45 H new ATOM 0 HH2 TRP A 6 -7.561 -8.925 4.333 1.00 33.32 H new ATOM 110 N PRO A 7 -3.539 -0.942 3.610 1.00 22.11 N ATOM 111 CA PRO A 7 -2.820 0.334 3.543 1.00 4.52 C ATOM 112 C PRO A 7 -1.365 0.201 3.972 1.00 52.01 C ATOM 113 O PRO A 7 -1.054 0.236 5.163 1.00 13.51 O ATOM 114 CB PRO A 7 -3.590 1.225 4.522 1.00 14.35 C ATOM 115 CG PRO A 7 -4.221 0.276 5.483 1.00 32.44 C ATOM 116 CD PRO A 7 -4.539 -0.963 4.692 1.00 5.14 C ATOM 0 HA PRO A 7 -2.780 0.729 2.528 1.00 4.52 H new ATOM 0 HB2 PRO A 7 -2.924 1.920 5.032 1.00 14.35 H new ATOM 0 HB3 PRO A 7 -4.341 1.823 4.006 1.00 14.35 H new ATOM 0 HG2 PRO A 7 -3.546 0.050 6.308 1.00 32.44 H new ATOM 0 HG3 PRO A 7 -5.124 0.704 5.918 1.00 32.44 H new ATOM 0 HD2 PRO A 7 -4.453 -1.862 5.302 1.00 5.14 H new ATOM 0 HD3 PRO A 7 -5.556 -0.940 4.300 1.00 5.14 H new ATOM 121 N ILE A 8 -0.476 0.052 2.996 1.00 74.52 N ATOM 122 CA ILE A 8 0.949 -0.082 3.275 1.00 4.43 C ATOM 123 C ILE A 8 1.743 1.056 2.642 1.00 73.14 C ATOM 124 O ILE A 8 1.497 1.438 1.498 1.00 13.13 O ATOM 125 CB ILE A 8 1.499 -1.424 2.756 1.00 74.21 C ATOM 126 CG1 ILE A 8 0.529 -2.561 3.089 1.00 73.42 C ATOM 127 CG2 ILE A 8 2.871 -1.700 3.353 1.00 10.23 C ATOM 128 CD1 ILE A 8 0.046 -2.540 4.523 1.00 61.30 C ATOM 0 H ILE A 8 -0.717 0.021 2.005 1.00 74.52 H new ATOM 0 HA ILE A 8 1.063 -0.044 4.358 1.00 4.43 H new ATOM 0 HB ILE A 8 1.601 -1.364 1.672 1.00 74.21 H new ATOM 0 HG12 ILE A 8 -0.332 -2.501 2.423 1.00 73.42 H new ATOM 0 HG13 ILE A 8 1.018 -3.515 2.892 1.00 73.42 H new ATOM 0 HG21 ILE A 8 3.247 -2.652 2.977 1.00 10.23 H new ATOM 0 HG22 ILE A 8 3.558 -0.902 3.071 1.00 10.23 H new ATOM 0 HG23 ILE A 8 2.793 -1.745 4.439 1.00 10.23 H new ATOM 0 HD11 ILE A 8 -0.637 -3.373 4.689 1.00 61.30 H new ATOM 0 HD12 ILE A 8 0.899 -2.631 5.196 1.00 61.30 H new ATOM 0 HD13 ILE A 8 -0.472 -1.601 4.719 1.00 61.30 H new ATOM 139 N CYS A 9 2.694 1.594 3.397 1.00 3.10 N ATOM 140 CA CYS A 9 3.526 2.691 2.913 1.00 35.23 C ATOM 141 C CYS A 9 5.004 2.317 2.973 1.00 21.42 C ATOM 142 O CYS A 9 5.501 1.863 4.004 1.00 13.01 O ATOM 143 CB CYS A 9 3.275 3.954 3.737 1.00 44.33 C ATOM 144 SG CYS A 9 3.639 5.505 2.855 1.00 30.21 S ATOM 0 H CYS A 9 2.909 1.289 4.346 1.00 3.10 H new ATOM 0 HA CYS A 9 3.258 2.886 1.874 1.00 35.23 H new ATOM 0 HB2 CYS A 9 2.232 3.966 4.055 1.00 44.33 H new ATOM 0 HB3 CYS A 9 3.883 3.912 4.641 1.00 44.33 H new ATOM 148 N PHE A 10 5.703 2.511 1.859 1.00 63.42 N ATOM 149 CA PHE A 10 7.124 2.195 1.784 1.00 30.03 C ATOM 150 C PHE A 10 7.943 3.443 1.470 1.00 32.15 C ATOM 151 O PHE A 10 7.430 4.445 0.969 1.00 63.54 O ATOM 152 CB PHE A 10 7.376 1.127 0.717 1.00 62.35 C ATOM 153 CG PHE A 10 7.230 -0.278 1.228 1.00 53.45 C ATOM 154 CD1 PHE A 10 7.948 -0.703 2.337 1.00 4.54 C ATOM 155 CD2 PHE A 10 6.375 -1.172 0.606 1.00 20.21 C ATOM 156 CE1 PHE A 10 7.816 -1.994 2.810 1.00 32.12 C ATOM 157 CE2 PHE A 10 6.240 -2.465 1.076 1.00 21.44 C ATOM 158 CZ PHE A 10 6.959 -2.878 2.179 1.00 15.40 C ATOM 0 H PHE A 10 5.308 2.885 0.996 1.00 63.42 H new ATOM 0 HA PHE A 10 7.436 1.810 2.755 1.00 30.03 H new ATOM 0 HB2 PHE A 10 6.681 1.279 -0.109 1.00 62.35 H new ATOM 0 HB3 PHE A 10 8.381 1.256 0.315 1.00 62.35 H new ATOM 0 HD1 PHE A 10 8.617 -0.017 2.835 1.00 4.54 H new ATOM 0 HD2 PHE A 10 5.807 -0.855 -0.256 1.00 20.21 H new ATOM 0 HE1 PHE A 10 8.382 -2.313 3.673 1.00 32.12 H new ATOM 0 HE2 PHE A 10 5.571 -3.153 0.580 1.00 21.44 H new ATOM 0 HZ PHE A 10 6.853 -3.887 2.548 1.00 15.40 H new ATOM 167 N PRO A 11 9.250 3.386 1.772 1.00 31.14 N ATOM 168 CA PRO A 11 10.168 4.502 1.530 1.00 74.12 C ATOM 169 C PRO A 11 10.421 4.734 0.046 1.00 12.52 C ATOM 170 O PRO A 11 10.771 5.841 -0.368 1.00 11.22 O ATOM 171 CB PRO A 11 11.457 4.059 2.230 1.00 42.12 C ATOM 172 CG PRO A 11 11.388 2.570 2.241 1.00 40.41 C ATOM 173 CD PRO A 11 9.929 2.223 2.368 1.00 55.23 C ATOM 0 HA PRO A 11 9.768 5.446 1.900 1.00 74.12 H new ATOM 0 HB2 PRO A 11 12.339 4.411 1.695 1.00 42.12 H new ATOM 0 HB3 PRO A 11 11.516 4.460 3.242 1.00 42.12 H new ATOM 0 HG2 PRO A 11 11.810 2.153 1.327 1.00 40.41 H new ATOM 0 HG3 PRO A 11 11.961 2.159 3.072 1.00 40.41 H new ATOM 0 HD2 PRO A 11 9.687 1.301 1.838 1.00 55.23 H new ATOM 0 HD3 PRO A 11 9.639 2.078 3.409 1.00 55.23 H new ATOM 178 N ASP A 12 10.243 3.688 -0.751 1.00 10.34 N ATOM 179 CA ASP A 12 10.450 3.780 -2.192 1.00 73.40 C ATOM 180 C ASP A 12 9.385 4.659 -2.841 1.00 11.41 C ATOM 181 O ASP A 12 9.629 5.294 -3.864 1.00 0.31 O ATOM 182 CB ASP A 12 10.430 2.386 -2.821 1.00 4.33 C ATOM 183 CG ASP A 12 11.745 1.652 -2.649 1.00 43.51 C ATOM 184 OD1 ASP A 12 12.540 1.624 -3.610 1.00 5.25 O ATOM 185 OD2 ASP A 12 11.982 1.109 -1.549 1.00 42.33 O ATOM 0 H ASP A 12 9.956 2.765 -0.424 1.00 10.34 H new ATOM 0 HA ASP A 12 11.425 4.235 -2.365 1.00 73.40 H new ATOM 0 HB2 ASP A 12 9.629 1.800 -2.371 1.00 4.33 H new ATOM 0 HB3 ASP A 12 10.203 2.474 -3.883 1.00 4.33 H new ATOM 189 N GLY A 13 8.201 4.691 -2.234 1.00 63.14 N ATOM 190 CA GLY A 13 7.118 5.494 -2.766 1.00 51.21 C ATOM 191 C GLY A 13 5.868 4.677 -3.034 1.00 53.33 C ATOM 192 O GLY A 13 5.115 4.969 -3.964 1.00 23.42 O ATOM 0 H GLY A 13 7.975 4.175 -1.384 1.00 63.14 H new ATOM 0 HA2 GLY A 13 6.883 6.293 -2.063 1.00 51.21 H new ATOM 0 HA3 GLY A 13 7.443 5.970 -3.691 1.00 51.21 H new ATOM 196 N ARG A 14 5.647 3.653 -2.219 1.00 72.44 N ATOM 197 CA ARG A 14 4.483 2.789 -2.373 1.00 44.14 C ATOM 198 C ARG A 14 3.526 2.952 -1.196 1.00 65.32 C ATOM 199 O ARG A 14 3.520 2.137 -0.271 1.00 34.03 O ATOM 200 CB ARG A 14 4.915 1.327 -2.494 1.00 51.31 C ATOM 201 CG ARG A 14 5.957 1.090 -3.576 1.00 12.04 C ATOM 202 CD ARG A 14 7.142 0.300 -3.043 1.00 21.20 C ATOM 203 NE ARG A 14 7.018 -1.129 -3.323 1.00 60.44 N ATOM 204 CZ ARG A 14 7.883 -2.039 -2.892 1.00 60.54 C ATOM 205 NH1 ARG A 14 8.929 -1.673 -2.165 1.00 44.12 N ATOM 206 NH2 ARG A 14 7.701 -3.321 -3.185 1.00 34.35 N ATOM 0 H ARG A 14 6.259 3.400 -1.444 1.00 72.44 H new ATOM 0 HA ARG A 14 3.964 3.082 -3.286 1.00 44.14 H new ATOM 0 HB2 ARG A 14 5.315 0.994 -1.536 1.00 51.31 H new ATOM 0 HB3 ARG A 14 4.039 0.714 -2.704 1.00 51.31 H new ATOM 0 HG2 ARG A 14 5.503 0.551 -4.408 1.00 12.04 H new ATOM 0 HG3 ARG A 14 6.302 2.047 -3.966 1.00 12.04 H new ATOM 0 HD2 ARG A 14 8.061 0.679 -3.491 1.00 21.20 H new ATOM 0 HD3 ARG A 14 7.225 0.453 -1.967 1.00 21.20 H new ATOM 0 HE ARG A 14 6.224 -1.444 -3.880 1.00 60.44 H new ATOM 0 HH11 ARG A 14 9.071 -0.689 -1.935 1.00 44.12 H new ATOM 0 HH12 ARG A 14 9.592 -2.375 -1.835 1.00 44.12 H new ATOM 0 HH21 ARG A 14 6.896 -3.608 -3.742 1.00 34.35 H new ATOM 0 HH22 ARG A 14 8.366 -4.019 -2.853 1.00 34.35 H new