USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 57 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 HN2 : A 4 DTR N : A 3 HYP C :(H bumps) USER MOD NoAdj-H: A 8 CY3 H2 : A 8 CY3 N : A 7 TRP 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 1 GLY N :NH3+ -123:sc= 0.33 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.208 K(o=-0.21,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.807 15.018 16.343 1.00 0.00 N ATOM 2 CA GLY A 1 27.559 16.373 16.910 1.00 0.00 C ATOM 3 C GLY A 1 27.010 16.159 18.323 1.00 0.00 C ATOM 4 O GLY A 1 26.982 15.020 18.753 1.00 0.00 O ATOM 0 H1 GLY A 1 28.804 14.939 16.057 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.595 14.297 17.062 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.196 14.871 15.514 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.479 16.957 16.936 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.847 16.926 16.297 1.00 0.00 H new ATOM 10 N CYS A 2 26.588 17.188 19.020 1.00 0.00 N ATOM 11 CA CYS A 2 26.052 16.989 20.415 1.00 0.00 C ATOM 12 C CYS A 2 24.679 17.684 20.442 1.00 0.00 C ATOM 13 O CYS A 2 24.364 18.375 19.491 1.00 0.00 O ATOM 14 CB CYS A 2 27.041 17.632 21.442 1.00 0.00 C ATOM 15 SG CYS A 2 28.077 16.535 22.439 1.00 0.00 S ATOM 0 H CYS A 2 26.589 18.153 18.690 1.00 0.00 H new ATOM 0 HA CYS A 2 25.951 15.937 20.681 1.00 0.00 H new ATOM 0 HB2 CYS A 2 27.701 18.303 20.892 1.00 0.00 H new ATOM 0 HB3 CYS A 2 26.456 18.248 22.125 1.00 0.00 H new HETATM 20 N HYP A 3 23.898 17.493 21.484 1.00 0.00 N HETATM 21 CA HYP A 3 22.622 18.232 21.629 1.00 0.00 C HETATM 22 C HYP A 3 22.710 19.718 21.235 1.00 0.00 C HETATM 23 O HYP A 3 23.213 20.559 21.958 1.00 0.00 O HETATM 24 CB HYP A 3 22.193 18.043 23.092 1.00 0.00 C HETATM 25 CG HYP A 3 23.082 16.910 23.676 1.00 0.00 C HETATM 26 CD HYP A 3 24.169 16.552 22.612 1.00 0.00 C HETATM 27 OD1 HYP A 3 22.213 15.791 23.799 1.00 0.00 O HETATM 0 HD23 HYP A 3 24.087 15.513 22.293 1.00 0.00 H new HETATM 0 HD22 HYP A 3 25.175 16.685 23.009 1.00 0.00 H new HETATM 0 HG HYP A 3 23.555 17.188 24.618 1.00 0.00 H new HETATM 0 HD1 HYP A 3 22.710 15.029 24.164 1.00 0.00 H new HETATM 0 HB3 HYP A 3 22.324 18.967 23.656 1.00 0.00 H new HETATM 0 HB2 HYP A 3 21.138 17.778 23.155 1.00 0.00 H new HETATM 0 HA HYP A 3 21.881 17.834 20.935 1.00 0.00 H new HETATM 35 N DTR A 4 22.211 19.994 20.070 1.00 0.00 N HETATM 36 CA DTR A 4 22.197 21.376 19.528 1.00 0.00 C HETATM 37 CB DTR A 4 20.903 21.541 18.686 1.00 0.00 C HETATM 38 CG DTR A 4 19.702 21.285 19.604 1.00 0.00 C HETATM 39 CD1 DTR A 4 18.999 20.132 19.635 1.00 0.00 C HETATM 40 NE1 DTR A 4 18.088 20.366 20.560 1.00 0.00 N HETATM 41 CE2 DTR A 4 18.112 21.555 21.145 1.00 0.00 C HETATM 42 CZ2 DTR A 4 17.398 22.249 22.127 1.00 0.00 C HETATM 43 CH2 DTR A 4 17.769 23.550 22.460 1.00 0.00 C HETATM 44 CZ3 DTR A 4 18.849 24.151 21.814 1.00 0.00 C HETATM 45 CE3 DTR A 4 19.552 23.451 20.837 1.00 0.00 C HETATM 46 CD2 DTR A 4 19.187 22.152 20.498 1.00 0.00 C HETATM 47 C DTR A 4 23.440 21.658 18.696 1.00 0.00 C HETATM 48 O DTR A 4 23.344 22.184 17.599 1.00 0.00 O HETATM 0 HZ3 DTR A 4 19.143 25.168 22.074 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 16.555 21.774 22.629 1.00 0.00 H new HETATM 0 HH2 DTR A 4 17.216 24.097 23.224 1.00 0.00 H new HETATM 0 HE3 DTR A 4 20.395 23.925 20.334 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.395 19.662 20.814 1.00 0.00 H new HETATM 0 HD1 DTR A 4 19.148 19.230 19.042 1.00 0.00 H new HETATM 0 HB3 DTR A 4 20.851 22.543 18.261 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.900 20.840 17.851 1.00 0.00 H new HETATM 0 HA DTR A 4 22.205 22.098 20.345 1.00 0.00 H new HETATM 0 H DTR A 4 21.445 19.355 19.856 1.00 0.00 H new ATOM 59 N GLN A 5 24.585 21.318 19.209 1.00 0.00 N ATOM 60 CA GLN A 5 25.844 21.581 18.441 1.00 0.00 C ATOM 61 C GLN A 5 26.949 20.557 18.631 1.00 0.00 C ATOM 62 O GLN A 5 26.900 19.787 19.556 1.00 0.00 O ATOM 63 CB GLN A 5 26.420 22.993 18.817 1.00 0.00 C ATOM 64 CG GLN A 5 25.469 23.894 19.663 1.00 0.00 C ATOM 65 CD GLN A 5 24.624 24.797 18.757 1.00 0.00 C ATOM 66 OE1 GLN A 5 24.955 25.070 17.619 1.00 0.00 O ATOM 67 NE2 GLN A 5 23.517 25.299 19.199 1.00 0.00 N ATOM 0 H GLN A 5 24.711 20.873 20.118 1.00 0.00 H new ATOM 0 HA GLN A 5 25.541 21.523 17.396 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.349 22.853 19.370 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.672 23.521 17.898 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.816 23.269 20.272 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.055 24.506 20.349 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.207 25.093 20.148 1.00 0.00 H new ATOM 0 HE22 GLN A 5 22.954 25.901 18.598 1.00 0.00 H new ATOM 76 N PRO A 6 27.928 20.553 17.751 1.00 0.00 N ATOM 77 CA PRO A 6 29.083 19.633 17.872 1.00 0.00 C ATOM 78 C PRO A 6 29.961 19.929 19.079 1.00 0.00 C ATOM 79 O PRO A 6 30.183 19.088 19.922 1.00 0.00 O ATOM 80 CB PRO A 6 29.850 19.767 16.556 1.00 0.00 C ATOM 81 CG PRO A 6 29.189 20.905 15.723 1.00 0.00 C ATOM 82 CD PRO A 6 28.013 21.440 16.548 1.00 0.00 C ATOM 0 HA PRO A 6 28.745 18.611 18.041 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.898 19.996 16.748 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.825 18.828 16.004 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.907 21.698 15.516 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.844 20.528 14.760 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.177 22.478 16.837 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.087 21.412 15.974 1.00 0.00 H new ATOM 90 N TRP A 7 30.430 21.136 19.089 1.00 0.00 N ATOM 91 CA TRP A 7 31.324 21.626 20.178 1.00 0.00 C ATOM 92 C TRP A 7 30.776 21.428 21.604 1.00 0.00 C ATOM 93 O TRP A 7 30.256 22.342 22.216 1.00 0.00 O ATOM 94 CB TRP A 7 31.644 23.153 19.924 1.00 0.00 C ATOM 95 CG TRP A 7 30.616 23.883 19.055 1.00 0.00 C ATOM 96 CD1 TRP A 7 30.565 23.754 17.716 1.00 0.00 C ATOM 97 CD2 TRP A 7 29.662 24.746 19.455 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.571 24.548 17.364 1.00 0.00 N ATOM 99 CE2 TRP A 7 28.955 25.196 18.344 1.00 0.00 C ATOM 100 CE3 TRP A 7 29.326 25.201 20.728 1.00 0.00 C ATOM 101 CZ2 TRP A 7 27.914 26.102 18.508 1.00 0.00 C ATOM 102 CZ3 TRP A 7 28.282 26.109 20.886 1.00 0.00 C ATOM 103 CH2 TRP A 7 27.571 26.566 19.777 1.00 0.00 C ATOM 0 H TRP A 7 30.228 21.829 18.368 1.00 0.00 H new ATOM 0 HA TRP A 7 32.226 21.016 20.136 1.00 0.00 H new ATOM 0 HB2 TRP A 7 31.714 23.661 20.886 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.622 23.232 19.450 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.190 23.145 17.080 1.00 0.00 H new ATOM 0 HE1 TRP A 7 29.291 24.658 16.389 1.00 0.00 H new ATOM 0 HE3 TRP A 7 29.874 24.850 21.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 27.366 26.450 17.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 28.022 26.461 21.873 1.00 0.00 H new ATOM 0 HH2 TRP A 7 26.763 27.272 19.900 1.00 0.00 H new HETATM 114 N CY3 A 8 30.911 20.237 22.121 1.00 0.00 N HETATM 115 CA CY3 A 8 30.410 19.973 23.500 1.00 0.00 C HETATM 116 C CY3 A 8 31.620 20.317 24.376 1.00 0.00 C HETATM 117 O CY3 A 8 32.371 19.478 24.838 1.00 0.00 O HETATM 118 CB CY3 A 8 30.007 18.466 23.682 1.00 0.00 C HETATM 119 SG CY3 A 8 29.917 17.351 22.260 1.00 0.00 S HETATM 120 N1 CY3 A 8 31.849 21.570 24.616 1.00 0.00 N HETATM 0 HN12 CY3 A 8 32.644 21.841 25.194 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 31.234 22.285 24.226 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 30.714 18.029 24.387 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 29.028 18.452 24.162 1.00 0.00 H new HETATM 0 HA CY3 A 8 29.516 20.547 23.745 1.00 0.00 H new TER 127 CY3 A 8