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= -2.06! K(o=-2.1!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 22.389 18.020 21.179 1.00 0.00 N ATOM 2 CA CYS A 2 21.641 17.654 19.949 1.00 0.00 C ATOM 3 C CYS A 2 20.260 17.059 20.334 1.00 0.00 C ATOM 4 O CYS A 2 20.226 16.004 20.940 1.00 0.00 O ATOM 5 CB CYS A 2 22.464 16.619 19.140 1.00 0.00 C ATOM 6 SG CYS A 2 23.723 15.607 19.954 1.00 0.00 S ATOM 0 HA CYS A 2 21.481 18.542 19.337 1.00 0.00 H new ATOM 0 HB2 CYS A 2 21.753 15.936 18.675 1.00 0.00 H new ATOM 0 HB3 CYS A 2 22.959 17.161 18.334 1.00 0.00 H new HETATM 11 N HYP A 3 19.169 17.712 20.001 1.00 0.00 N HETATM 12 CA HYP A 3 19.100 19.105 19.465 1.00 0.00 C HETATM 13 C HYP A 3 19.496 20.177 20.494 1.00 0.00 C HETATM 14 O HYP A 3 18.673 20.560 21.307 1.00 0.00 O HETATM 15 CB HYP A 3 17.658 19.319 18.984 1.00 0.00 C HETATM 16 CG HYP A 3 16.827 18.179 19.642 1.00 0.00 C HETATM 17 CD HYP A 3 17.824 17.081 20.125 1.00 0.00 C HETATM 18 OD1 HYP A 3 16.044 17.619 18.597 1.00 0.00 O HETATM 0 HD23 HYP A 3 17.750 16.182 19.513 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.619 16.784 21.154 1.00 0.00 H new HETATM 0 HG HYP A 3 16.218 18.537 20.472 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.496 16.889 18.954 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.286 20.299 19.283 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.596 19.273 17.897 1.00 0.00 H new HETATM 0 HA HYP A 3 19.821 19.214 18.655 1.00 0.00 H new HETATM 26 N DTR A 4 20.726 20.612 20.441 1.00 0.00 N HETATM 27 CA DTR A 4 21.288 21.663 21.350 1.00 0.00 C HETATM 28 CB DTR A 4 20.223 22.754 21.719 1.00 0.00 C HETATM 29 CG DTR A 4 19.637 23.496 20.505 1.00 0.00 C HETATM 30 CD1 DTR A 4 18.781 22.980 19.609 1.00 0.00 C HETATM 31 NE1 DTR A 4 18.567 23.967 18.765 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.193 25.105 19.006 1.00 0.00 C HETATM 33 CZ2 DTR A 4 19.320 26.392 18.487 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.140 27.324 19.121 1.00 0.00 C HETATM 35 CZ3 DTR A 4 20.834 26.965 20.276 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.704 25.680 20.793 1.00 0.00 C HETATM 37 CD2 DTR A 4 19.889 24.765 20.157 1.00 0.00 C HETATM 38 C DTR A 4 22.443 22.348 20.614 1.00 0.00 C HETATM 39 O DTR A 4 22.396 23.467 20.146 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.478 27.691 20.773 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 18.777 26.670 17.584 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.316 19.843 20.125 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.238 28.331 18.715 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.244 25.397 21.697 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.947 23.858 17.962 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.360 21.975 19.586 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.410 22.281 22.269 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.681 23.481 22.389 1.00 0.00 H new HETATM 0 HA DTR A 4 21.613 21.184 22.274 1.00 0.00 H new ATOM 50 N GLN A 5 23.512 21.611 20.523 1.00 0.00 N ATOM 51 CA GLN A 5 24.716 22.155 19.833 1.00 0.00 C ATOM 52 C GLN A 5 24.971 21.234 18.660 1.00 0.00 C ATOM 53 O GLN A 5 25.203 20.066 18.882 1.00 0.00 O ATOM 54 CB GLN A 5 25.963 22.131 20.699 1.00 0.00 C ATOM 55 CG GLN A 5 26.056 23.369 21.562 1.00 0.00 C ATOM 56 CD GLN A 5 24.960 23.495 22.618 1.00 0.00 C ATOM 57 OE1 GLN A 5 25.138 23.104 23.752 1.00 0.00 O ATOM 58 NE2 GLN A 5 23.812 24.021 22.346 1.00 0.00 N ATOM 0 H GLN A 5 23.606 20.665 20.892 1.00 0.00 H new ATOM 0 HA GLN A 5 24.525 23.193 19.562 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.952 21.244 21.332 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.847 22.059 20.065 1.00 0.00 H new ATOM 0 HG2 GLN A 5 27.025 23.375 22.061 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.024 24.248 20.918 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.618 24.364 21.405 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.099 24.094 23.072 1.00 0.00 H new ATOM 67 N PRO A 6 24.942 21.725 17.454 1.00 0.00 N ATOM 68 CA PRO A 6 24.968 20.826 16.285 1.00 0.00 C ATOM 69 C PRO A 6 26.383 20.279 16.033 1.00 0.00 C ATOM 70 O PRO A 6 26.718 19.826 14.955 1.00 0.00 O ATOM 71 CB PRO A 6 24.382 21.692 15.174 1.00 0.00 C ATOM 72 CG PRO A 6 24.495 23.187 15.622 1.00 0.00 C ATOM 73 CD PRO A 6 24.883 23.171 17.111 1.00 0.00 C ATOM 0 HA PRO A 6 24.389 19.909 16.396 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.921 21.531 14.240 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.341 21.426 14.991 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.245 23.713 15.032 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.550 23.709 15.473 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.843 23.660 17.278 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.147 23.696 17.720 1.00 0.00 H new ATOM 81 N TRP A 7 27.195 20.361 17.052 1.00 0.00 N ATOM 82 CA TRP A 7 28.590 19.850 16.952 1.00 0.00 C ATOM 83 C TRP A 7 28.764 18.845 18.081 1.00 0.00 C ATOM 84 O TRP A 7 29.827 18.282 18.240 1.00 0.00 O ATOM 85 CB TRP A 7 29.592 20.993 17.133 1.00 0.00 C ATOM 86 CG TRP A 7 29.813 21.430 18.592 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.606 20.786 19.475 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.320 22.522 19.185 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.541 21.549 20.555 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.789 22.634 20.483 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.462 23.457 18.664 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.398 23.716 21.264 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.060 24.538 19.430 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.532 24.676 20.735 1.00 0.00 C ATOM 0 H TRP A 7 26.949 20.764 17.956 1.00 0.00 H new ATOM 0 HA TRP A 7 28.767 19.398 15.976 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.550 20.689 16.710 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.249 21.853 16.558 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.160 19.870 19.334 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.049 21.310 21.406 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.099 23.349 17.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.763 23.814 22.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.383 25.272 19.018 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.229 25.522 21.334 1.00 0.00 H new HETATM 105 N CY3 A 8 27.703 18.660 18.821 1.00 0.00 N HETATM 106 CA CY3 A 8 27.708 17.729 19.972 1.00 0.00 C HETATM 107 C CY3 A 8 28.673 16.528 19.835 1.00 0.00 C HETATM 108 O CY3 A 8 28.506 15.656 19.001 1.00 0.00 O HETATM 109 CB CY3 A 8 26.246 17.225 20.211 1.00 0.00 C HETATM 110 SG CY3 A 8 25.446 16.116 19.024 1.00 0.00 S HETATM 111 N1 CY3 A 8 29.694 16.444 20.627 1.00 0.00 N HETATM 0 HN12 CY3 A 8 30.338 15.657 20.547 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 29.854 17.165 21.331 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 26.234 16.723 21.178 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.613 18.108 20.302 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.084 18.292 20.827 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.095 19.479 18.830 1.00 0.00 H new TER 118 CY3 A 8