USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.924 K(o=0.92,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.264 16.635 16.114 1.00 0.00 N ATOM 2 CA GLY A 1 27.494 16.211 16.818 1.00 0.00 C ATOM 3 C GLY A 1 27.100 15.968 18.274 1.00 0.00 C ATOM 4 O GLY A 1 27.176 14.848 18.718 1.00 0.00 O ATOM 0 H1 GLY A 1 26.481 16.814 15.113 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.548 15.884 16.184 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.897 17.505 16.549 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.904 15.305 16.371 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.265 16.978 16.748 1.00 0.00 H new ATOM 10 N CYS A 2 26.675 16.995 18.977 1.00 0.00 N ATOM 11 CA CYS A 2 26.280 16.820 20.418 1.00 0.00 C ATOM 12 C CYS A 2 24.848 17.431 20.528 1.00 0.00 C ATOM 13 O CYS A 2 24.285 17.741 19.481 1.00 0.00 O ATOM 14 CB CYS A 2 27.326 17.576 21.289 1.00 0.00 C ATOM 15 SG CYS A 2 27.971 16.714 22.746 1.00 0.00 S ATOM 0 H CYS A 2 26.584 17.945 18.617 1.00 0.00 H new ATOM 0 HA CYS A 2 26.262 15.785 20.760 1.00 0.00 H new ATOM 0 HB2 CYS A 2 28.170 17.838 20.651 1.00 0.00 H new ATOM 0 HB3 CYS A 2 26.875 18.511 21.622 1.00 0.00 H new HETATM 20 N HYP A 3 24.277 17.591 21.698 1.00 0.00 N HETATM 21 CA HYP A 3 22.993 18.316 21.822 1.00 0.00 C HETATM 22 C HYP A 3 23.028 19.760 21.238 1.00 0.00 C HETATM 23 O HYP A 3 23.645 20.664 21.779 1.00 0.00 O HETATM 24 CB HYP A 3 22.625 18.327 23.330 1.00 0.00 C HETATM 25 CG HYP A 3 23.825 17.691 24.094 1.00 0.00 C HETATM 26 CD HYP A 3 24.816 17.121 23.025 1.00 0.00 C HETATM 27 OD1 HYP A 3 23.269 16.608 24.846 1.00 0.00 O HETATM 0 HD23 HYP A 3 24.860 16.033 23.069 1.00 0.00 H new HETATM 0 HD22 HYP A 3 25.829 17.488 23.191 1.00 0.00 H new HETATM 0 HG HYP A 3 24.347 18.399 24.737 1.00 0.00 H new HETATM 0 HD1 HYP A 3 23.980 16.162 25.352 1.00 0.00 H new HETATM 0 HB3 HYP A 3 22.443 19.345 23.676 1.00 0.00 H new HETATM 0 HB2 HYP A 3 21.710 17.761 23.508 1.00 0.00 H new HETATM 0 HA HYP A 3 22.237 17.802 21.228 1.00 0.00 H new HETATM 35 N DTR A 4 22.350 19.947 20.162 1.00 0.00 N HETATM 36 CA DTR A 4 22.262 21.258 19.489 1.00 0.00 C HETATM 37 CB DTR A 4 20.849 21.365 18.868 1.00 0.00 C HETATM 38 CG DTR A 4 19.757 21.245 19.926 1.00 0.00 C HETATM 39 CD1 DTR A 4 19.957 21.271 21.273 1.00 0.00 C HETATM 40 NE1 DTR A 4 18.727 21.141 21.775 1.00 0.00 N HETATM 41 CE2 DTR A 4 17.734 21.032 20.918 1.00 0.00 C HETATM 42 CZ2 DTR A 4 16.360 20.876 20.918 1.00 0.00 C HETATM 43 CH2 DTR A 4 15.667 20.795 19.721 1.00 0.00 C HETATM 44 CZ3 DTR A 4 16.344 20.878 18.503 1.00 0.00 C HETATM 45 CE3 DTR A 4 17.728 21.034 18.504 1.00 0.00 C HETATM 46 CD2 DTR A 4 18.426 21.104 19.702 1.00 0.00 C HETATM 47 C DTR A 4 23.356 21.417 18.440 1.00 0.00 C HETATM 48 O DTR A 4 23.100 21.706 17.283 1.00 0.00 O HETATM 0 HZ3 DTR A 4 15.796 20.821 17.562 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 15.820 20.817 21.863 1.00 0.00 H new HETATM 0 HH2 DTR A 4 14.585 20.665 19.730 1.00 0.00 H new HETATM 0 HE3 DTR A 4 18.266 21.102 17.559 1.00 0.00 H new HETATM 0 HE1 DTR A 4 18.563 21.127 22.782 1.00 0.00 H new HETATM 0 HD1 DTR A 4 20.898 21.374 21.813 1.00 0.00 H new HETATM 0 HB3 DTR A 4 20.750 22.319 18.350 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.720 20.582 18.121 1.00 0.00 H new HETATM 0 HA DTR A 4 22.415 22.065 20.205 1.00 0.00 H new HETATM 0 H DTR A 4 21.552 19.312 20.149 1.00 0.00 H new ATOM 59 N GLN A 5 24.563 21.209 18.884 1.00 0.00 N ATOM 60 CA GLN A 5 25.749 21.347 17.984 1.00 0.00 C ATOM 61 C GLN A 5 26.897 20.403 18.349 1.00 0.00 C ATOM 62 O GLN A 5 26.736 19.634 19.279 1.00 0.00 O ATOM 63 CB GLN A 5 26.227 22.828 18.025 1.00 0.00 C ATOM 64 CG GLN A 5 25.171 23.832 18.555 1.00 0.00 C ATOM 65 CD GLN A 5 25.807 25.229 18.668 1.00 0.00 C ATOM 66 OE1 GLN A 5 26.731 25.384 19.463 1.00 0.00 O ATOM 67 NE2 GLN A 5 25.386 26.215 18.001 1.00 0.00 N ATOM 0 H GLN A 5 24.785 20.946 19.844 1.00 0.00 H new ATOM 0 HA GLN A 5 25.442 21.065 16.977 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.117 22.892 18.652 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.523 23.129 17.020 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.314 23.864 17.883 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.801 23.509 19.528 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.619 26.093 17.339 1.00 0.00 H new ATOM 0 HE22 GLN A 5 25.813 27.133 18.124 1.00 0.00 H new ATOM 76 N PRO A 6 28.015 20.437 17.662 1.00 0.00 N ATOM 77 CA PRO A 6 29.157 19.538 17.945 1.00 0.00 C ATOM 78 C PRO A 6 29.986 19.860 19.180 1.00 0.00 C ATOM 79 O PRO A 6 30.083 19.082 20.103 1.00 0.00 O ATOM 80 CB PRO A 6 30.019 19.556 16.688 1.00 0.00 C ATOM 81 CG PRO A 6 29.538 20.782 15.839 1.00 0.00 C ATOM 82 CD PRO A 6 28.296 21.346 16.507 1.00 0.00 C ATOM 0 HA PRO A 6 28.755 18.554 18.187 1.00 0.00 H new ATOM 0 HB2 PRO A 6 31.075 19.650 16.942 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.908 18.628 16.127 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.320 21.539 15.783 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.317 20.476 14.816 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.462 22.369 16.844 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.455 21.371 15.814 1.00 0.00 H new ATOM 90 N TRP A 7 30.575 21.017 19.156 1.00 0.00 N ATOM 91 CA TRP A 7 31.429 21.458 20.320 1.00 0.00 C ATOM 92 C TRP A 7 30.742 21.428 21.710 1.00 0.00 C ATOM 93 O TRP A 7 30.123 22.394 22.102 1.00 0.00 O ATOM 94 CB TRP A 7 31.970 22.905 20.032 1.00 0.00 C ATOM 95 CG TRP A 7 31.014 23.797 19.245 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.727 23.951 19.574 1.00 0.00 C ATOM 97 CD2 TRP A 7 31.293 24.546 18.166 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.281 24.796 18.673 1.00 0.00 N ATOM 99 CE2 TRP A 7 30.155 25.219 17.768 1.00 0.00 C ATOM 100 CE3 TRP A 7 32.484 24.717 17.464 1.00 0.00 C ATOM 101 CZ2 TRP A 7 30.202 26.072 16.656 1.00 0.00 C ATOM 102 CZ3 TRP A 7 32.529 25.573 16.354 1.00 0.00 C ATOM 103 CH2 TRP A 7 31.389 26.248 15.956 1.00 0.00 C ATOM 0 H TRP A 7 30.511 21.686 18.388 1.00 0.00 H new ATOM 0 HA TRP A 7 32.231 20.723 20.390 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.198 23.389 20.982 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.907 22.825 19.482 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.184 23.491 20.386 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.311 25.112 18.669 1.00 0.00 H new ATOM 0 HE3 TRP A 7 33.374 24.190 17.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.311 26.595 16.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 33.453 25.705 15.810 1.00 0.00 H new ATOM 0 HH2 TRP A 7 31.422 26.910 15.103 1.00 0.00 H new HETATM 114 N CY3 A 8 30.877 20.312 22.379 1.00 0.00 N HETATM 115 CA CY3 A 8 30.269 20.169 23.737 1.00 0.00 C HETATM 116 C CY3 A 8 31.406 20.646 24.664 1.00 0.00 C HETATM 117 O CY3 A 8 32.033 19.913 25.428 1.00 0.00 O HETATM 118 CB CY3 A 8 29.891 18.670 23.974 1.00 0.00 C HETATM 119 SG CY3 A 8 28.142 18.195 24.112 1.00 0.00 S HETATM 120 N1 CY3 A 8 31.680 21.916 24.565 1.00 0.00 N HETATM 0 HN12 CY3 A 8 32.418 22.325 25.139 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 31.157 22.501 23.914 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 30.322 18.092 23.157 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 30.389 18.349 24.889 1.00 0.00 H new HETATM 0 HA CY3 A 8 29.350 20.733 23.896 1.00 0.00 H new TER 127 CY3 A 8