USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 52 hydrogens (23 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 3 HYP H : A 3 HYP N : A 2 CYS C :(H bumps) USER MOD NoAdj-H: A 4 DTR H : A 4 DTR N : A 3 HYP C :(H bumps) USER MOD NoAdj-H: A 8 CY3 H : A 8 CY3 N : A 7 TRP C :(H bumps) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.45 X(o=-1.5,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 22.529 18.605 20.776 1.00 0.00 N ATOM 2 CA CYS A 2 21.770 17.987 19.650 1.00 0.00 C ATOM 3 C CYS A 2 20.508 17.220 20.142 1.00 0.00 C ATOM 4 O CYS A 2 20.656 16.149 20.699 1.00 0.00 O ATOM 5 CB CYS A 2 22.709 17.034 18.902 1.00 0.00 C ATOM 6 SG CYS A 2 23.744 15.890 19.847 1.00 0.00 S ATOM 0 HA CYS A 2 21.418 18.780 18.990 1.00 0.00 H new ATOM 0 HB2 CYS A 2 22.099 16.439 18.222 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.371 17.643 18.286 1.00 0.00 H new HETATM 11 N HYP A 3 19.329 17.756 19.952 1.00 0.00 N HETATM 12 CA HYP A 3 19.078 19.154 19.497 1.00 0.00 C HETATM 13 C HYP A 3 19.456 20.151 20.609 1.00 0.00 C HETATM 14 O HYP A 3 18.667 20.438 21.491 1.00 0.00 O HETATM 15 CB HYP A 3 17.576 19.198 19.128 1.00 0.00 C HETATM 16 CG HYP A 3 17.059 17.733 19.274 1.00 0.00 C HETATM 17 CD HYP A 3 18.078 16.981 20.164 1.00 0.00 C HETATM 18 OD1 HYP A 3 17.246 17.187 17.976 1.00 0.00 O HETATM 0 HD23 HYP A 3 18.190 15.940 19.861 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.776 16.977 21.211 1.00 0.00 H new HETATM 0 HG HYP A 3 16.044 17.671 19.665 1.00 0.00 H new HETATM 0 HD1 HYP A 3 16.947 16.254 17.967 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.031 19.873 19.788 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.434 19.563 18.111 1.00 0.00 H new HETATM 0 HA HYP A 3 19.685 19.439 18.638 1.00 0.00 H new HETATM 26 N DTR A 4 20.678 20.598 20.546 1.00 0.00 N HETATM 27 CA DTR A 4 21.294 21.584 21.481 1.00 0.00 C HETATM 28 CB DTR A 4 20.286 22.687 21.979 1.00 0.00 C HETATM 29 CG DTR A 4 19.580 23.515 20.897 1.00 0.00 C HETATM 30 CD1 DTR A 4 18.521 23.088 20.191 1.00 0.00 C HETATM 31 NE1 DTR A 4 18.231 24.113 19.411 1.00 0.00 N HETATM 32 CE2 DTR A 4 18.996 25.189 19.527 1.00 0.00 C HETATM 33 CZ2 DTR A 4 19.137 26.470 18.992 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.152 27.313 19.447 1.00 0.00 C HETATM 35 CZ3 DTR A 4 21.034 26.875 20.433 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.891 25.595 20.967 1.00 0.00 C HETATM 37 CD2 DTR A 4 19.878 24.768 20.509 1.00 0.00 C HETATM 38 C DTR A 4 22.397 22.265 20.682 1.00 0.00 C HETATM 39 O DTR A 4 22.333 23.354 20.160 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.831 27.530 20.785 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 18.452 26.813 18.216 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.241 19.839 20.161 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.255 28.315 19.031 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.574 25.246 21.742 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.455 24.078 18.750 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.019 22.122 20.248 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.523 22.201 22.587 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.827 23.372 22.633 1.00 0.00 H new HETATM 0 HA DTR A 4 21.645 21.064 22.373 1.00 0.00 H new ATOM 50 N GLN A 5 23.455 21.508 20.600 1.00 0.00 N ATOM 51 CA GLN A 5 24.662 21.974 19.868 1.00 0.00 C ATOM 52 C GLN A 5 24.870 21.040 18.703 1.00 0.00 C ATOM 53 O GLN A 5 25.106 19.868 18.913 1.00 0.00 O ATOM 54 CB GLN A 5 25.924 21.904 20.712 1.00 0.00 C ATOM 55 CG GLN A 5 25.955 23.030 21.716 1.00 0.00 C ATOM 56 CD GLN A 5 24.781 22.999 22.699 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.145 24.002 22.948 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.460 21.884 23.285 1.00 0.00 N ATOM 0 H GLN A 5 23.534 20.579 21.013 1.00 0.00 H new ATOM 0 HA GLN A 5 24.496 23.011 19.577 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.969 20.946 21.230 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.802 21.959 20.068 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.889 22.983 22.275 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.949 23.982 21.184 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.986 21.033 23.085 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.682 21.860 23.945 1.00 0.00 H new ATOM 67 N PRO A 6 24.808 21.527 17.497 1.00 0.00 N ATOM 68 CA PRO A 6 24.856 20.620 16.337 1.00 0.00 C ATOM 69 C PRO A 6 26.283 20.115 16.081 1.00 0.00 C ATOM 70 O PRO A 6 26.589 19.586 15.023 1.00 0.00 O ATOM 71 CB PRO A 6 24.236 21.450 15.205 1.00 0.00 C ATOM 72 CG PRO A 6 24.257 22.950 15.660 1.00 0.00 C ATOM 73 CD PRO A 6 24.678 22.963 17.152 1.00 0.00 C ATOM 0 HA PRO A 6 24.302 19.690 16.469 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.800 21.321 14.281 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.216 21.124 15.004 1.00 0.00 H new ATOM 0 HG2 PRO A 6 24.958 23.527 15.056 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.275 23.406 15.532 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.618 23.496 17.298 1.00 0.00 H new ATOM 0 HD3 PRO A 6 23.932 23.458 17.774 1.00 0.00 H new ATOM 81 N TRP A 7 27.125 20.306 17.059 1.00 0.00 N ATOM 82 CA TRP A 7 28.536 19.847 16.934 1.00 0.00 C ATOM 83 C TRP A 7 28.764 18.851 18.067 1.00 0.00 C ATOM 84 O TRP A 7 29.824 18.262 18.168 1.00 0.00 O ATOM 85 CB TRP A 7 29.482 21.051 17.077 1.00 0.00 C ATOM 86 CG TRP A 7 29.732 21.447 18.544 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.566 20.789 19.375 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.219 22.491 19.210 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.503 21.490 20.489 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.716 22.548 20.503 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.316 23.427 18.762 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.310 23.567 21.349 1.00 0.00 C ATOM 93 CZ3 TRP A 7 27.900 24.445 19.604 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.400 24.518 20.901 1.00 0.00 C ATOM 0 H TRP A 7 26.895 20.762 17.942 1.00 0.00 H new ATOM 0 HA TRP A 7 28.729 19.385 15.966 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.435 20.816 16.602 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.061 21.903 16.543 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.146 19.900 19.175 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.044 21.224 21.312 1.00 0.00 H new ATOM 0 HE3 TRP A 7 27.932 23.368 17.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.700 23.623 22.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.190 25.180 19.255 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.081 25.313 21.559 1.00 0.00 H new HETATM 105 N CY3 A 8 27.752 18.696 18.873 1.00 0.00 N HETATM 106 CA CY3 A 8 27.783 17.787 20.052 1.00 0.00 C HETATM 107 C CY3 A 8 28.703 16.564 19.923 1.00 0.00 C HETATM 108 O CY3 A 8 29.536 16.282 20.767 1.00 0.00 O HETATM 109 CB CY3 A 8 26.353 17.305 20.333 1.00 0.00 C HETATM 110 SG CY3 A 8 25.586 16.228 19.097 1.00 0.00 S HETATM 111 N1 CY3 A 8 28.579 15.820 18.866 1.00 0.00 N HETATM 0 HN12 CY3 A 8 29.173 15.000 18.747 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 27.887 16.056 18.155 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 26.356 16.777 21.286 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.719 18.183 20.457 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.200 18.376 20.869 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.163 19.529 18.887 1.00 0.00 H new TER 118 CY3 A 8