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= -1.07 X(o=-1.1,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 22.305 18.048 21.354 1.00 0.00 N ATOM 2 CA CYS A 2 21.597 17.694 20.091 1.00 0.00 C ATOM 3 C CYS A 2 20.177 17.138 20.404 1.00 0.00 C ATOM 4 O CYS A 2 20.088 16.122 21.071 1.00 0.00 O ATOM 5 CB CYS A 2 22.454 16.641 19.331 1.00 0.00 C ATOM 6 SG CYS A 2 23.750 15.705 20.185 1.00 0.00 S ATOM 0 HA CYS A 2 21.471 18.580 19.468 1.00 0.00 H new ATOM 0 HB2 CYS A 2 21.763 15.914 18.904 1.00 0.00 H new ATOM 0 HB3 CYS A 2 22.929 17.157 18.497 1.00 0.00 H new HETATM 11 N HYP A 3 19.113 17.787 19.961 1.00 0.00 N HETATM 12 CA HYP A 3 19.115 19.151 19.357 1.00 0.00 C HETATM 13 C HYP A 3 19.498 20.180 20.433 1.00 0.00 C HETATM 14 O HYP A 3 18.685 20.511 21.270 1.00 0.00 O HETATM 15 CB HYP A 3 17.688 19.397 18.821 1.00 0.00 C HETATM 16 CG HYP A 3 16.812 18.242 19.362 1.00 0.00 C HETATM 17 CD HYP A 3 17.756 17.183 20.027 1.00 0.00 C HETATM 18 OD1 HYP A 3 16.197 17.636 18.229 1.00 0.00 O HETATM 0 HD23 HYP A 3 17.720 16.232 19.495 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.462 16.983 21.057 1.00 0.00 H new HETATM 0 HG HYP A 3 16.075 18.597 20.083 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.630 16.893 18.523 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.308 20.362 19.156 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.680 19.413 17.731 1.00 0.00 H new HETATM 0 HA HYP A 3 19.838 19.243 18.547 1.00 0.00 H new HETATM 26 N DTR A 4 20.722 20.617 20.396 1.00 0.00 N HETATM 27 CA DTR A 4 21.297 21.629 21.335 1.00 0.00 C HETATM 28 CB DTR A 4 20.268 22.746 21.758 1.00 0.00 C HETATM 29 CG DTR A 4 19.560 23.515 20.627 1.00 0.00 C HETATM 30 CD1 DTR A 4 18.503 23.053 19.935 1.00 0.00 C HETATM 31 NE1 DTR A 4 18.214 24.038 19.100 1.00 0.00 N HETATM 32 CE2 DTR A 4 18.979 25.116 19.171 1.00 0.00 C HETATM 33 CZ2 DTR A 4 19.116 26.371 18.576 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.129 27.236 19.005 1.00 0.00 C HETATM 35 CZ3 DTR A 4 21.005 26.845 20.022 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.862 25.589 20.607 1.00 0.00 C HETATM 37 CD2 DTR A 4 19.854 24.741 20.180 1.00 0.00 C HETATM 38 C DTR A 4 22.440 22.288 20.562 1.00 0.00 C HETATM 39 O DTR A 4 22.398 23.362 19.998 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.795 27.519 20.355 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 18.437 26.676 17.780 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.301 19.849 20.057 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.235 28.218 18.545 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.542 25.274 21.399 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.442 23.970 18.436 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.001 22.091 20.038 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.503 22.282 22.381 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.792 23.470 22.382 1.00 0.00 H new HETATM 0 HA DTR A 4 21.606 21.136 22.257 1.00 0.00 H new ATOM 50 N GLN A 5 23.500 21.528 20.563 1.00 0.00 N ATOM 51 CA GLN A 5 24.744 21.963 19.875 1.00 0.00 C ATOM 52 C GLN A 5 24.937 21.081 18.670 1.00 0.00 C ATOM 53 O GLN A 5 25.138 19.894 18.831 1.00 0.00 O ATOM 54 CB GLN A 5 25.985 21.795 20.738 1.00 0.00 C ATOM 55 CG GLN A 5 26.002 22.803 21.845 1.00 0.00 C ATOM 56 CD GLN A 5 24.872 22.592 22.853 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.083 23.479 23.119 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.755 21.437 23.434 1.00 0.00 N ATOM 0 H GLN A 5 23.556 20.616 21.016 1.00 0.00 H new ATOM 0 HA GLN A 5 24.629 23.019 19.629 1.00 0.00 H new ATOM 0 HB2 GLN A 5 26.010 20.789 21.156 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.879 21.907 20.124 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.960 22.751 22.363 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.923 23.804 21.421 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.412 20.688 23.217 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.006 21.279 24.108 1.00 0.00 H new ATOM 67 N PRO A 6 24.899 21.618 17.491 1.00 0.00 N ATOM 68 CA PRO A 6 24.966 20.765 16.294 1.00 0.00 C ATOM 69 C PRO A 6 26.402 20.284 16.049 1.00 0.00 C ATOM 70 O PRO A 6 26.750 19.814 14.981 1.00 0.00 O ATOM 71 CB PRO A 6 24.370 21.647 15.187 1.00 0.00 C ATOM 72 CG PRO A 6 24.390 23.127 15.713 1.00 0.00 C ATOM 73 CD PRO A 6 24.783 23.069 17.212 1.00 0.00 C ATOM 0 HA PRO A 6 24.408 19.832 16.368 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.950 21.557 14.269 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.352 21.335 14.953 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.105 23.727 15.150 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.413 23.594 15.588 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.722 23.589 17.400 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.028 23.538 17.842 1.00 0.00 H new ATOM 81 N TRP A 7 27.212 20.437 17.058 1.00 0.00 N ATOM 82 CA TRP A 7 28.630 19.996 16.964 1.00 0.00 C ATOM 83 C TRP A 7 28.835 18.931 18.042 1.00 0.00 C ATOM 84 O TRP A 7 29.892 18.336 18.141 1.00 0.00 O ATOM 85 CB TRP A 7 29.549 21.208 17.210 1.00 0.00 C ATOM 86 CG TRP A 7 29.765 21.535 18.696 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.600 20.861 19.504 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.222 22.535 19.399 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.512 21.502 20.651 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.703 22.543 20.699 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.312 23.473 18.985 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.272 23.519 21.587 1.00 0.00 C ATOM 93 CZ3 TRP A 7 27.868 24.454 19.869 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.352 24.479 21.173 1.00 0.00 C ATOM 0 H TRP A 7 26.949 20.853 17.952 1.00 0.00 H new ATOM 0 HA TRP A 7 28.866 19.587 15.982 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.517 21.018 16.746 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.124 22.081 16.714 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.202 19.996 19.268 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.047 21.206 21.468 1.00 0.00 H new ATOM 0 HE3 TRP A 7 27.939 23.451 17.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.650 23.534 22.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.151 25.193 19.543 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.016 25.240 21.862 1.00 0.00 H new HETATM 105 N CY3 A 8 27.793 18.744 18.816 1.00 0.00 N HETATM 106 CA CY3 A 8 27.795 17.765 19.937 1.00 0.00 C HETATM 107 C CY3 A 8 28.660 16.512 19.676 1.00 0.00 C HETATM 108 O CY3 A 8 28.257 15.580 19.007 1.00 0.00 O HETATM 109 CB CY3 A 8 26.304 17.351 20.249 1.00 0.00 C HETATM 110 SG CY3 A 8 25.457 16.140 19.195 1.00 0.00 S HETATM 111 N1 CY3 A 8 29.852 16.419 20.168 1.00 0.00 N HETATM 0 HN12 CY3 A 8 30.414 15.587 19.989 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 30.230 17.178 20.735 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 26.282 16.965 21.268 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.706 18.262 20.240 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.252 18.257 20.795 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.251 19.605 18.892 1.00 0.00 H new TER 118 CY3 A 8