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= -1.18 K(o=-1.2,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 22.105 17.520 21.925 1.00 0.00 N ATOM 2 CA CYS A 2 21.625 17.545 20.516 1.00 0.00 C ATOM 3 C CYS A 2 20.145 17.097 20.418 1.00 0.00 C ATOM 4 O CYS A 2 19.794 16.125 21.069 1.00 0.00 O ATOM 5 CB CYS A 2 22.513 16.600 19.662 1.00 0.00 C ATOM 6 SG CYS A 2 23.801 15.610 20.460 1.00 0.00 S ATOM 0 HA CYS A 2 21.693 18.567 20.144 1.00 0.00 H new ATOM 0 HB2 CYS A 2 21.848 15.910 19.143 1.00 0.00 H new ATOM 0 HB3 CYS A 2 22.998 17.210 18.900 1.00 0.00 H new HETATM 11 N HYP A 3 19.321 17.781 19.653 1.00 0.00 N HETATM 12 CA HYP A 3 19.611 19.112 19.039 1.00 0.00 C HETATM 13 C HYP A 3 19.708 20.209 20.124 1.00 0.00 C HETATM 14 O HYP A 3 18.718 20.524 20.750 1.00 0.00 O HETATM 15 CB HYP A 3 18.465 19.395 18.059 1.00 0.00 C HETATM 16 CG HYP A 3 17.582 18.123 18.046 1.00 0.00 C HETATM 17 CD HYP A 3 17.976 17.268 19.288 1.00 0.00 C HETATM 18 OD1 HYP A 3 18.041 17.411 16.909 1.00 0.00 O HETATM 0 HD23 HYP A 3 18.004 16.205 19.050 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.264 17.394 20.104 1.00 0.00 H new HETATM 0 HG HYP A 3 16.513 18.337 18.043 1.00 0.00 H new HETATM 0 HD1 HYP A 3 17.534 16.577 16.818 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.889 20.265 18.375 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.850 19.612 17.062 1.00 0.00 H new HETATM 0 HA HYP A 3 20.570 19.108 18.521 1.00 0.00 H new HETATM 26 N DTR A 4 20.893 20.714 20.313 1.00 0.00 N HETATM 27 CA DTR A 4 21.264 21.790 21.292 1.00 0.00 C HETATM 28 CB DTR A 4 20.133 22.865 21.486 1.00 0.00 C HETATM 29 CG DTR A 4 19.679 23.614 20.229 1.00 0.00 C HETATM 30 CD1 DTR A 4 18.854 23.105 19.303 1.00 0.00 C HETATM 31 NE1 DTR A 4 18.718 24.090 18.430 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.375 25.210 18.681 1.00 0.00 C HETATM 33 CZ2 DTR A 4 19.568 26.474 18.132 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.388 27.392 18.777 1.00 0.00 C HETATM 35 CZ3 DTR A 4 21.016 27.047 19.973 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.821 25.779 20.521 1.00 0.00 C HETATM 37 CD2 DTR A 4 20.000 24.872 19.873 1.00 0.00 C HETATM 38 C DTR A 4 22.481 22.447 20.642 1.00 0.00 C HETATM 39 O DTR A 4 22.551 23.592 20.246 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.659 27.767 20.479 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 19.077 26.744 17.197 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.551 19.962 20.108 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.540 28.382 18.348 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.312 25.504 21.454 1.00 0.00 H new HETATM 0 HE1 DTR A 4 18.133 23.990 17.601 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.402 22.114 19.276 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.264 22.371 21.921 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.481 23.599 22.213 1.00 0.00 H new HETATM 0 HA DTR A 4 21.441 21.377 22.285 1.00 0.00 H new ATOM 50 N GLN A 5 23.485 21.616 20.555 1.00 0.00 N ATOM 51 CA GLN A 5 24.767 22.050 19.948 1.00 0.00 C ATOM 52 C GLN A 5 24.914 21.162 18.736 1.00 0.00 C ATOM 53 O GLN A 5 25.076 19.972 18.902 1.00 0.00 O ATOM 54 CB GLN A 5 25.970 21.788 20.825 1.00 0.00 C ATOM 55 CG GLN A 5 26.034 22.785 21.956 1.00 0.00 C ATOM 56 CD GLN A 5 24.893 22.647 22.972 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.387 23.617 23.498 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.445 21.472 23.292 1.00 0.00 N ATOM 0 H GLN A 5 23.468 20.650 20.882 1.00 0.00 H new ATOM 0 HA GLN A 5 24.738 23.123 19.758 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.919 20.777 21.228 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.881 21.848 20.229 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.985 22.670 22.475 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.017 23.793 21.540 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.850 20.638 22.866 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.687 21.382 23.969 1.00 0.00 H new ATOM 67 N PRO A 6 24.868 21.692 17.551 1.00 0.00 N ATOM 68 CA PRO A 6 24.865 20.828 16.356 1.00 0.00 C ATOM 69 C PRO A 6 26.258 20.257 16.100 1.00 0.00 C ATOM 70 O PRO A 6 26.514 19.632 15.086 1.00 0.00 O ATOM 71 CB PRO A 6 24.334 21.734 15.236 1.00 0.00 C ATOM 72 CG PRO A 6 24.364 23.208 15.784 1.00 0.00 C ATOM 73 CD PRO A 6 24.808 23.144 17.261 1.00 0.00 C ATOM 0 HA PRO A 6 24.237 19.942 16.452 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.950 21.643 14.341 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.320 21.447 14.956 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.054 23.819 15.202 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.380 23.669 15.699 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.777 23.621 17.408 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.099 23.653 17.914 1.00 0.00 H new ATOM 81 N TRP A 7 27.129 20.498 17.045 1.00 0.00 N ATOM 82 CA TRP A 7 28.516 19.991 16.915 1.00 0.00 C ATOM 83 C TRP A 7 28.706 18.902 17.962 1.00 0.00 C ATOM 84 O TRP A 7 29.751 18.280 17.977 1.00 0.00 O ATOM 85 CB TRP A 7 29.507 21.152 17.175 1.00 0.00 C ATOM 86 CG TRP A 7 29.765 21.395 18.673 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.566 20.626 19.441 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.280 22.387 19.428 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.517 21.218 20.620 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.767 22.300 20.724 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.415 23.394 19.068 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.390 23.248 21.664 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.024 24.347 20.000 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.521 24.273 21.302 1.00 0.00 C ATOM 0 H TRP A 7 26.935 21.023 17.897 1.00 0.00 H new ATOM 0 HA TRP A 7 28.697 19.592 15.917 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.453 20.934 16.679 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.115 22.065 16.726 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.115 19.740 19.159 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.037 20.854 21.418 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.038 23.444 18.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.770 23.191 22.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.343 25.137 19.720 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.230 25.014 22.032 1.00 0.00 H new HETATM 105 N CY3 A 8 27.692 18.737 18.775 1.00 0.00 N HETATM 106 CA CY3 A 8 27.718 17.728 19.869 1.00 0.00 C HETATM 107 C CY3 A 8 28.563 16.480 19.595 1.00 0.00 C HETATM 108 O CY3 A 8 28.597 15.938 18.508 1.00 0.00 O HETATM 109 CB CY3 A 8 26.253 17.295 20.216 1.00 0.00 C HETATM 110 SG CY3 A 8 25.426 15.964 19.311 1.00 0.00 S HETATM 111 N1 CY3 A 8 29.274 15.978 20.553 1.00 0.00 N HETATM 0 HN12 CY3 A 8 29.842 15.147 20.385 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 29.267 16.413 21.476 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 26.246 17.015 21.269 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.628 18.182 20.117 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.203 18.228 20.707 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.151 19.594 18.885 1.00 0.00 H new TER 118 CY3 A 8