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= -0.455 F(o=-1.1,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 21.762 16.895 22.423 1.00 0.00 N ATOM 2 CA CYS A 2 21.374 17.437 21.087 1.00 0.00 C ATOM 3 C CYS A 2 19.914 17.047 20.748 1.00 0.00 C ATOM 4 O CYS A 2 19.367 16.216 21.449 1.00 0.00 O ATOM 5 CB CYS A 2 22.347 16.866 20.034 1.00 0.00 C ATOM 6 SG CYS A 2 23.633 15.735 20.619 1.00 0.00 S ATOM 0 HA CYS A 2 21.432 18.525 21.094 1.00 0.00 H new ATOM 0 HB2 CYS A 2 21.759 16.346 19.278 1.00 0.00 H new ATOM 0 HB3 CYS A 2 22.836 17.704 19.537 1.00 0.00 H new HETATM 11 N HYP A 3 19.323 17.629 19.725 1.00 0.00 N HETATM 12 CA HYP A 3 19.867 18.788 18.955 1.00 0.00 C HETATM 13 C HYP A 3 19.901 20.029 19.877 1.00 0.00 C HETATM 14 O HYP A 3 18.851 20.423 20.341 1.00 0.00 O HETATM 15 CB HYP A 3 18.918 18.976 17.743 1.00 0.00 C HETATM 16 CG HYP A 3 17.781 17.931 17.903 1.00 0.00 C HETATM 17 CD HYP A 3 18.002 17.153 19.236 1.00 0.00 C HETATM 18 OD1 HYP A 3 17.962 17.044 16.806 1.00 0.00 O HETATM 0 HD23 HYP A 3 18.003 16.075 19.072 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.211 17.365 19.956 1.00 0.00 H new HETATM 0 HG HYP A 3 16.787 18.377 17.922 1.00 0.00 H new HETATM 0 HD1 HYP A 3 17.277 16.344 16.835 1.00 0.00 H new HETATM 0 HB3 HYP A 3 18.514 19.988 17.721 1.00 0.00 H new HETATM 0 HB2 HYP A 3 19.453 18.826 16.805 1.00 0.00 H new HETATM 0 HA HYP A 3 20.886 18.630 18.602 1.00 0.00 H new HETATM 26 N DTR A 4 21.069 20.572 20.135 1.00 0.00 N HETATM 27 CA DTR A 4 21.278 21.785 21.010 1.00 0.00 C HETATM 28 CB DTR A 4 20.097 22.805 20.892 1.00 0.00 C HETATM 29 CG DTR A 4 19.940 23.397 19.480 1.00 0.00 C HETATM 30 CD1 DTR A 4 19.513 22.725 18.398 1.00 0.00 C HETATM 31 NE1 DTR A 4 19.547 23.622 17.430 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.949 24.837 17.760 1.00 0.00 C HETATM 33 CZ2 DTR A 4 20.161 26.085 17.187 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.622 27.145 17.969 1.00 0.00 C HETATM 35 CZ3 DTR A 4 20.873 26.954 19.325 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.663 25.703 19.896 1.00 0.00 C HETATM 37 CD2 DTR A 4 20.201 24.658 19.112 1.00 0.00 C HETATM 38 C DTR A 4 22.558 22.494 20.538 1.00 0.00 C HETATM 39 O DTR A 4 22.633 23.683 20.320 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.233 27.781 19.937 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 19.967 26.236 16.125 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.767 19.829 20.119 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.786 28.124 17.518 1.00 0.00 H new HETATM 0 HE3 DTR A 4 20.861 25.545 20.956 1.00 0.00 H new HETATM 0 HE1 DTR A 4 19.276 23.389 16.475 1.00 0.00 H new HETATM 0 HD1 DTR A 4 19.209 21.680 18.334 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.169 22.309 21.175 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.255 23.616 21.603 1.00 0.00 H new HETATM 0 HA DTR A 4 21.343 21.451 22.046 1.00 0.00 H new ATOM 50 N GLN A 5 23.597 21.717 20.411 1.00 0.00 N ATOM 51 CA GLN A 5 24.894 22.288 19.945 1.00 0.00 C ATOM 52 C GLN A 5 25.063 21.474 18.695 1.00 0.00 C ATOM 53 O GLN A 5 25.209 20.274 18.809 1.00 0.00 O ATOM 54 CB GLN A 5 26.106 21.976 20.823 1.00 0.00 C ATOM 55 CG GLN A 5 26.273 23.042 21.861 1.00 0.00 C ATOM 56 CD GLN A 5 25.184 23.016 22.940 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.058 23.624 22.743 1.00 0.00 O flip ATOM 58 NE2 GLN A 5 25.351 22.428 23.991 1.00 0.00 N flip ATOM 0 H GLN A 5 23.606 20.716 20.608 1.00 0.00 H new ATOM 0 HA GLN A 5 24.859 23.376 19.893 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.978 21.006 21.303 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.004 21.911 20.208 1.00 0.00 H new ATOM 0 HG2 GLN A 5 27.247 22.927 22.336 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.269 24.017 21.374 1.00 0.00 H new ATOM 0 HE21 GLN A 5 26.230 21.942 24.169 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.612 22.421 24.694 1.00 0.00 H new ATOM 67 N PRO A 6 25.047 22.067 17.540 1.00 0.00 N ATOM 68 CA PRO A 6 24.996 21.259 16.309 1.00 0.00 C ATOM 69 C PRO A 6 26.360 20.632 16.005 1.00 0.00 C ATOM 70 O PRO A 6 26.643 20.279 14.877 1.00 0.00 O ATOM 71 CB PRO A 6 24.474 22.246 15.258 1.00 0.00 C ATOM 72 CG PRO A 6 24.596 23.694 15.860 1.00 0.00 C ATOM 73 CD PRO A 6 25.077 23.537 17.319 1.00 0.00 C ATOM 0 HA PRO A 6 24.344 20.387 16.363 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.051 22.165 14.337 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.437 22.023 15.005 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.301 24.293 15.284 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.636 24.209 15.824 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.079 23.943 17.457 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.422 24.061 18.016 1.00 0.00 H new ATOM 81 N TRP A 7 27.177 20.539 17.022 1.00 0.00 N ATOM 82 CA TRP A 7 28.531 19.935 16.893 1.00 0.00 C ATOM 83 C TRP A 7 28.645 18.855 17.978 1.00 0.00 C ATOM 84 O TRP A 7 29.675 18.225 18.143 1.00 0.00 O ATOM 85 CB TRP A 7 29.590 21.023 17.121 1.00 0.00 C ATOM 86 CG TRP A 7 29.853 21.345 18.609 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.638 20.615 19.419 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.412 22.396 19.306 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.625 21.286 20.559 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.909 22.390 20.594 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.573 23.393 18.887 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.569 23.412 21.473 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.220 24.419 19.756 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.722 24.434 21.057 1.00 0.00 C ATOM 0 H TRP A 7 26.952 20.867 17.961 1.00 0.00 H new ATOM 0 HA TRP A 7 28.684 19.503 15.904 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.525 20.708 16.658 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.274 21.934 16.613 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.158 19.696 19.192 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.146 20.963 21.374 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.185 23.383 17.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.962 23.412 22.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.557 25.204 19.424 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.456 25.231 21.735 1.00 0.00 H new HETATM 105 N CY3 A 8 27.566 18.686 18.693 1.00 0.00 N HETATM 106 CA CY3 A 8 27.518 17.694 19.795 1.00 0.00 C HETATM 107 C CY3 A 8 28.196 16.334 19.545 1.00 0.00 C HETATM 108 O CY3 A 8 28.275 15.827 18.439 1.00 0.00 O HETATM 109 CB CY3 A 8 26.052 17.424 20.191 1.00 0.00 C HETATM 110 SG CY3 A 8 25.162 16.091 19.353 1.00 0.00 S HETATM 111 N1 CY3 A 8 28.697 15.688 20.548 1.00 0.00 N HETATM 0 HN12 CY3 A 8 29.149 14.786 20.399 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 28.640 16.081 21.488 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 26.031 17.215 21.261 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.492 18.346 20.035 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.100 18.168 20.585 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.131 19.601 18.811 1.00 0.00 H new TER 118 CY3 A 8