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= -1.41 K(o=-1.4,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 21.498 16.664 22.392 1.00 0.00 N ATOM 2 CA CYS A 2 21.180 17.431 21.153 1.00 0.00 C ATOM 3 C CYS A 2 19.784 16.982 20.657 1.00 0.00 C ATOM 4 O CYS A 2 19.269 16.026 21.214 1.00 0.00 O ATOM 5 CB CYS A 2 22.274 17.124 20.106 1.00 0.00 C ATOM 6 SG CYS A 2 23.286 18.490 19.494 1.00 0.00 S ATOM 0 HA CYS A 2 21.159 18.506 21.332 1.00 0.00 H new ATOM 0 HB2 CYS A 2 22.945 16.380 20.536 1.00 0.00 H new ATOM 0 HB3 CYS A 2 21.790 16.659 19.247 1.00 0.00 H new HETATM 11 N HYP A 3 19.216 17.630 19.662 1.00 0.00 N HETATM 12 CA HYP A 3 19.780 18.837 18.969 1.00 0.00 C HETATM 13 C HYP A 3 19.886 20.033 19.949 1.00 0.00 C HETATM 14 O HYP A 3 18.876 20.412 20.500 1.00 0.00 O HETATM 15 CB HYP A 3 18.817 19.118 17.785 1.00 0.00 C HETATM 16 CG HYP A 3 17.643 18.112 17.895 1.00 0.00 C HETATM 17 CD HYP A 3 17.900 17.191 19.123 1.00 0.00 C HETATM 18 OD1 HYP A 3 17.725 17.310 16.726 1.00 0.00 O HETATM 0 HD23 HYP A 3 17.923 16.141 18.831 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.112 17.298 19.869 1.00 0.00 H new HETATM 0 HG HYP A 3 16.679 18.611 17.998 1.00 0.00 H new HETATM 0 HD1 HYP A 3 17.005 16.645 16.734 1.00 0.00 H new HETATM 0 HB3 HYP A 3 18.449 20.143 17.824 1.00 0.00 H new HETATM 0 HB2 HYP A 3 19.335 19.001 16.833 1.00 0.00 H new HETATM 0 HA HYP A 3 20.795 18.674 18.607 1.00 0.00 H new HETATM 26 N DTR A 4 21.074 20.560 20.151 1.00 0.00 N HETATM 27 CA DTR A 4 21.366 21.735 21.059 1.00 0.00 C HETATM 28 CB DTR A 4 20.176 22.775 21.099 1.00 0.00 C HETATM 29 CG DTR A 4 19.869 23.428 19.743 1.00 0.00 C HETATM 30 CD1 DTR A 4 19.232 22.824 18.734 1.00 0.00 C HETATM 31 NE1 DTR A 4 19.202 23.737 17.786 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.762 24.901 18.061 1.00 0.00 C HETATM 33 CZ2 DTR A 4 20.001 26.140 17.477 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.667 27.140 18.189 1.00 0.00 C HETATM 35 CZ3 DTR A 4 21.093 26.903 19.496 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.857 25.664 20.077 1.00 0.00 C HETATM 37 CD2 DTR A 4 20.195 24.674 19.361 1.00 0.00 C HETATM 38 C DTR A 4 22.624 22.465 20.538 1.00 0.00 C HETATM 39 O DTR A 4 22.648 23.639 20.244 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.607 27.684 20.057 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 19.667 26.332 16.457 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.765 19.818 20.039 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.854 28.107 17.723 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.191 25.468 21.096 1.00 0.00 H new HETATM 0 HE1 DTR A 4 18.767 23.554 16.882 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.831 21.811 18.704 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.279 22.271 21.459 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.414 23.556 21.821 1.00 0.00 H new HETATM 0 HA DTR A 4 21.511 21.344 22.066 1.00 0.00 H new ATOM 50 N GLN A 5 23.704 21.744 20.438 1.00 0.00 N ATOM 51 CA GLN A 5 24.961 22.368 19.930 1.00 0.00 C ATOM 52 C GLN A 5 25.176 21.518 18.719 1.00 0.00 C ATOM 53 O GLN A 5 25.436 20.353 18.895 1.00 0.00 O ATOM 54 CB GLN A 5 26.189 22.168 20.811 1.00 0.00 C ATOM 55 CG GLN A 5 26.324 23.302 21.787 1.00 0.00 C ATOM 56 CD GLN A 5 25.157 23.362 22.784 1.00 0.00 C ATOM 57 OE1 GLN A 5 25.211 22.796 23.858 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.081 24.023 22.501 1.00 0.00 N ATOM 0 H GLN A 5 23.774 20.756 20.683 1.00 0.00 H new ATOM 0 HA GLN A 5 24.858 23.448 19.825 1.00 0.00 H new ATOM 0 HB2 GLN A 5 26.108 21.224 21.350 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.083 22.105 20.191 1.00 0.00 H new ATOM 0 HG2 GLN A 5 27.260 23.196 22.335 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.379 24.243 21.240 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.002 24.510 21.608 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.312 24.057 23.171 1.00 0.00 H new ATOM 67 N PRO A 6 25.086 22.028 17.529 1.00 0.00 N ATOM 68 CA PRO A 6 24.962 21.131 16.366 1.00 0.00 C ATOM 69 C PRO A 6 26.275 20.398 16.080 1.00 0.00 C ATOM 70 O PRO A 6 26.383 19.682 15.099 1.00 0.00 O ATOM 71 CB PRO A 6 24.476 22.057 15.234 1.00 0.00 C ATOM 72 CG PRO A 6 24.575 23.538 15.760 1.00 0.00 C ATOM 73 CD PRO A 6 25.092 23.478 17.217 1.00 0.00 C ATOM 0 HA PRO A 6 24.259 20.311 16.514 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.088 21.925 14.341 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.450 21.817 14.956 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.252 24.122 15.136 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.601 24.026 15.718 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.092 23.903 17.306 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.447 24.037 17.895 1.00 0.00 H new ATOM 81 N TRP A 7 27.230 20.605 16.956 1.00 0.00 N ATOM 82 CA TRP A 7 28.566 19.955 16.809 1.00 0.00 C ATOM 83 C TRP A 7 28.691 18.873 17.879 1.00 0.00 C ATOM 84 O TRP A 7 29.671 18.156 17.915 1.00 0.00 O ATOM 85 CB TRP A 7 29.638 21.028 17.007 1.00 0.00 C ATOM 86 CG TRP A 7 29.922 21.364 18.490 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.703 20.616 19.292 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.513 22.434 19.186 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.716 21.299 20.423 1.00 0.00 N ATOM 90 CE2 TRP A 7 30.026 22.420 20.463 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.697 23.455 18.776 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.731 23.454 21.341 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.381 24.497 19.637 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.907 24.492 20.925 1.00 0.00 C ATOM 0 H TRP A 7 27.136 21.205 17.776 1.00 0.00 H new ATOM 0 HA TRP A 7 28.685 19.501 15.825 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.563 20.695 16.537 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.328 21.937 16.492 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.199 19.684 19.066 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.240 20.971 21.234 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.296 23.449 17.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 30.139 23.451 22.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.736 25.300 19.312 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.674 25.299 21.604 1.00 0.00 H new HETATM 105 N CY3 A 8 27.676 18.817 18.696 1.00 0.00 N HETATM 106 CA CY3 A 8 27.587 17.852 19.822 1.00 0.00 C HETATM 107 C CY3 A 8 28.314 16.529 19.575 1.00 0.00 C HETATM 108 O CY3 A 8 29.306 16.188 20.197 1.00 0.00 O HETATM 109 CB CY3 A 8 26.089 17.572 20.123 1.00 0.00 C HETATM 110 SG CY3 A 8 24.916 17.559 18.743 1.00 0.00 S HETATM 111 N1 CY3 A 8 27.834 15.750 18.658 1.00 0.00 N HETATM 0 HN12 CY3 A 8 28.286 14.858 18.459 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 27.004 16.029 18.135 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 26.026 16.604 20.620 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.750 18.320 20.839 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.089 18.315 20.671 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.222 19.728 18.768 1.00 0.00 H new TER 118 CY3 A 8