USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 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 :FLIP amide:sc= -1.94 F(o=-3.1!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 22.400 17.963 21.191 1.00 0.00 N ATOM 2 CA CYS A 2 21.630 17.640 19.961 1.00 0.00 C ATOM 3 C CYS A 2 20.235 17.048 20.306 1.00 0.00 C ATOM 4 O CYS A 2 20.199 15.960 20.857 1.00 0.00 O ATOM 5 CB CYS A 2 22.455 16.627 19.121 1.00 0.00 C ATOM 6 SG CYS A 2 23.745 15.640 19.919 1.00 0.00 S ATOM 0 HA CYS A 2 21.460 18.554 19.391 1.00 0.00 H new ATOM 0 HB2 CYS A 2 21.750 15.933 18.664 1.00 0.00 H new ATOM 0 HB3 CYS A 2 22.925 17.183 18.310 1.00 0.00 H new HETATM 11 N HYP A 3 19.152 17.739 19.992 1.00 0.00 N HETATM 12 CA HYP A 3 19.130 19.136 19.453 1.00 0.00 C HETATM 13 C HYP A 3 19.509 20.194 20.500 1.00 0.00 C HETATM 14 O HYP A 3 18.693 20.548 21.325 1.00 0.00 O HETATM 15 CB HYP A 3 17.701 19.379 18.934 1.00 0.00 C HETATM 16 CG HYP A 3 16.823 18.296 19.612 1.00 0.00 C HETATM 17 CD HYP A 3 17.780 17.172 20.145 1.00 0.00 C HETATM 18 OD1 HYP A 3 15.999 17.768 18.579 1.00 0.00 O HETATM 0 HD23 HYP A 3 17.666 16.251 19.573 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.565 16.930 21.186 1.00 0.00 H new HETATM 0 HG HYP A 3 16.225 18.685 20.436 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.417 17.071 18.949 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.356 20.381 19.190 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.659 19.295 17.848 1.00 0.00 H new HETATM 0 HA HYP A 3 19.876 19.233 18.664 1.00 0.00 H new HETATM 26 N DTR A 4 20.740 20.626 20.445 1.00 0.00 N HETATM 27 CA DTR A 4 21.304 21.664 21.357 1.00 0.00 C HETATM 28 CB DTR A 4 20.262 22.788 21.737 1.00 0.00 C HETATM 29 CG DTR A 4 19.642 23.522 20.531 1.00 0.00 C HETATM 30 CD1 DTR A 4 18.653 23.030 19.765 1.00 0.00 C HETATM 31 NE1 DTR A 4 18.449 23.974 18.868 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.204 25.056 18.957 1.00 0.00 C HETATM 33 CZ2 DTR A 4 19.399 26.275 18.317 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.365 27.168 18.779 1.00 0.00 C HETATM 35 CZ3 DTR A 4 21.141 26.836 19.890 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.944 25.615 20.528 1.00 0.00 C HETATM 37 CD2 DTR A 4 19.981 24.737 20.059 1.00 0.00 C HETATM 38 C DTR A 4 22.450 22.323 20.583 1.00 0.00 C HETATM 39 O DTR A 4 22.402 23.403 20.039 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.898 27.530 20.256 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 18.793 26.534 17.449 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.324 19.850 20.133 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.513 28.122 18.274 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.547 25.350 21.396 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.742 23.875 18.139 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.140 22.074 19.863 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.461 22.339 22.324 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.754 23.520 22.377 1.00 0.00 H new HETATM 0 HA DTR A 4 21.612 21.189 22.288 1.00 0.00 H new ATOM 50 N GLN A 5 23.530 21.598 20.548 1.00 0.00 N ATOM 51 CA GLN A 5 24.727 22.120 19.832 1.00 0.00 C ATOM 52 C GLN A 5 24.966 21.196 18.667 1.00 0.00 C ATOM 53 O GLN A 5 25.189 20.024 18.869 1.00 0.00 O ATOM 54 CB GLN A 5 25.969 22.105 20.705 1.00 0.00 C ATOM 55 CG GLN A 5 26.019 23.345 21.572 1.00 0.00 C ATOM 56 CD GLN A 5 24.867 23.472 22.567 1.00 0.00 C ATOM 57 OE1 GLN A 5 23.752 24.041 22.237 1.00 0.00 O flip ATOM 58 NE2 GLN A 5 24.967 23.050 23.699 1.00 0.00 N flip ATOM 0 H GLN A 5 23.638 20.679 20.977 1.00 0.00 H new ATOM 0 HA GLN A 5 24.544 23.152 19.533 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.969 21.214 21.333 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.860 22.054 20.080 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.960 23.350 22.123 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.023 24.224 20.927 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.829 22.595 23.999 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.189 23.150 24.351 1.00 0.00 H new ATOM 67 N PRO A 6 24.938 21.700 17.461 1.00 0.00 N ATOM 68 CA PRO A 6 24.961 20.808 16.291 1.00 0.00 C ATOM 69 C PRO A 6 26.371 20.265 16.036 1.00 0.00 C ATOM 70 O PRO A 6 26.696 19.797 14.956 1.00 0.00 O ATOM 71 CB PRO A 6 24.373 21.673 15.175 1.00 0.00 C ATOM 72 CG PRO A 6 24.480 23.170 15.641 1.00 0.00 C ATOM 73 CD PRO A 6 24.877 23.144 17.130 1.00 0.00 C ATOM 0 HA PRO A 6 24.379 19.893 16.404 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.917 21.521 14.243 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.334 21.402 14.986 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.224 23.706 15.052 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.530 23.687 15.503 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.837 23.632 17.295 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.145 23.664 17.747 1.00 0.00 H new ATOM 81 N TRP A 7 27.193 20.363 17.042 1.00 0.00 N ATOM 82 CA TRP A 7 28.588 19.853 16.940 1.00 0.00 C ATOM 83 C TRP A 7 28.764 18.855 18.075 1.00 0.00 C ATOM 84 O TRP A 7 29.817 18.266 18.222 1.00 0.00 O ATOM 85 CB TRP A 7 29.595 21.005 17.110 1.00 0.00 C ATOM 86 CG TRP A 7 29.814 21.433 18.572 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.607 20.783 19.445 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.317 22.516 19.179 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.539 21.526 20.531 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.785 22.607 20.479 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.453 23.454 18.668 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.387 23.672 21.279 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.045 24.521 19.453 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.517 24.636 20.762 1.00 0.00 C ATOM 0 H TRP A 7 26.955 20.780 17.942 1.00 0.00 H new ATOM 0 HA TRP A 7 28.764 19.395 15.967 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.552 20.704 16.683 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.247 21.865 16.538 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.165 19.871 19.292 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.049 21.275 21.378 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.092 23.360 17.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.748 23.754 22.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.365 25.260 19.054 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.210 25.470 21.375 1.00 0.00 H new HETATM 105 N CY3 A 8 27.713 18.703 18.835 1.00 0.00 N HETATM 106 CA CY3 A 8 27.702 17.784 19.997 1.00 0.00 C HETATM 107 C CY3 A 8 28.633 16.580 19.819 1.00 0.00 C HETATM 108 O CY3 A 8 29.563 16.357 20.567 1.00 0.00 O HETATM 109 CB CY3 A 8 26.244 17.297 20.244 1.00 0.00 C HETATM 110 SG CY3 A 8 25.450 16.233 19.010 1.00 0.00 S HETATM 111 N1 CY3 A 8 28.415 15.777 18.827 1.00 0.00 N HETATM 0 HN12 CY3 A 8 29.019 14.967 18.684 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 27.640 15.954 18.188 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 26.232 16.763 21.194 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.618 18.181 20.367 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.075 18.339 20.858 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.131 19.540 18.842 1.00 0.00 H new TER 118 CY3 A 8