USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=3 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+ -118:sc= 0.306 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN :FLIP amide:sc=-8.53e-05 F(o=-0.77,f=-8.5e-05) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.700 14.613 16.334 1.00 0.00 N ATOM 2 CA GLY A 1 27.312 16.012 16.705 1.00 0.00 C ATOM 3 C GLY A 1 26.935 15.954 18.177 1.00 0.00 C ATOM 4 O GLY A 1 26.993 14.867 18.733 1.00 0.00 O ATOM 0 H1 GLY A 1 28.696 14.597 16.034 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.576 13.989 17.156 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.098 14.281 15.553 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.137 16.705 16.538 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.475 16.361 16.099 1.00 0.00 H new ATOM 10 N CYS A 2 26.563 17.040 18.803 1.00 0.00 N ATOM 11 CA CYS A 2 26.186 16.948 20.248 1.00 0.00 C ATOM 12 C CYS A 2 24.855 17.691 20.385 1.00 0.00 C ATOM 13 O CYS A 2 24.476 18.352 19.433 1.00 0.00 O ATOM 14 CB CYS A 2 27.301 17.596 21.106 1.00 0.00 C ATOM 15 SG CYS A 2 28.182 16.549 22.288 1.00 0.00 S ATOM 0 H CYS A 2 26.504 17.970 18.388 1.00 0.00 H new ATOM 0 HA CYS A 2 26.077 15.919 20.592 1.00 0.00 H new ATOM 0 HB2 CYS A 2 28.038 18.025 20.427 1.00 0.00 H new ATOM 0 HB3 CYS A 2 26.857 18.424 21.659 1.00 0.00 H new HETATM 20 N HYP A 3 24.191 17.589 21.504 1.00 0.00 N HETATM 21 CA HYP A 3 22.866 18.234 21.653 1.00 0.00 C HETATM 22 C HYP A 3 22.961 19.726 21.281 1.00 0.00 C HETATM 23 O HYP A 3 23.621 20.504 21.948 1.00 0.00 O HETATM 24 CB HYP A 3 22.439 17.998 23.107 1.00 0.00 C HETATM 25 CG HYP A 3 23.438 16.972 23.711 1.00 0.00 C HETATM 26 CD HYP A 3 24.640 16.845 22.714 1.00 0.00 C HETATM 27 OD1 HYP A 3 22.756 15.719 23.663 1.00 0.00 O HETATM 0 HD23 HYP A 3 24.857 15.802 22.483 1.00 0.00 H new HETATM 0 HD22 HYP A 3 25.551 17.275 23.131 1.00 0.00 H new HETATM 0 HG HYP A 3 23.771 17.254 24.710 1.00 0.00 H new HETATM 0 HD1 HYP A 3 23.334 15.018 24.030 1.00 0.00 H new HETATM 0 HB3 HYP A 3 22.456 18.931 23.671 1.00 0.00 H new HETATM 0 HB2 HYP A 3 21.419 17.616 23.153 1.00 0.00 H new HETATM 0 HA HYP A 3 22.116 17.815 20.982 1.00 0.00 H new HETATM 35 N DTR A 4 22.301 20.098 20.219 1.00 0.00 N HETATM 36 CA DTR A 4 22.320 21.520 19.790 1.00 0.00 C HETATM 37 CB DTR A 4 20.930 21.868 19.159 1.00 0.00 C HETATM 38 CG DTR A 4 19.901 21.788 20.286 1.00 0.00 C HETATM 39 CD1 DTR A 4 18.859 20.891 20.313 1.00 0.00 C HETATM 40 NE1 DTR A 4 18.256 21.182 21.467 1.00 0.00 N HETATM 41 CE2 DTR A 4 18.767 22.156 22.192 1.00 0.00 C HETATM 42 CZ2 DTR A 4 18.522 22.800 23.411 1.00 0.00 C HETATM 43 CH2 DTR A 4 19.347 23.826 23.840 1.00 0.00 C HETATM 44 CZ3 DTR A 4 20.426 24.219 23.044 1.00 0.00 C HETATM 45 CE3 DTR A 4 20.676 23.576 21.839 1.00 0.00 C HETATM 46 CD2 DTR A 4 19.852 22.550 21.407 1.00 0.00 C HETATM 47 C DTR A 4 23.453 21.745 18.811 1.00 0.00 C HETATM 48 O DTR A 4 23.259 22.229 17.706 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.074 25.033 23.370 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 17.677 22.492 24.026 1.00 0.00 H new HETATM 0 HH2 DTR A 4 19.156 24.323 24.791 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.526 23.881 21.229 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.430 20.669 21.776 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.593 20.133 19.577 1.00 0.00 H new HETATM 0 HB3 DTR A 4 20.944 22.865 18.719 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.683 21.170 18.359 1.00 0.00 H new HETATM 0 HA DTR A 4 22.491 22.177 20.643 1.00 0.00 H new HETATM 0 H DTR A 4 21.464 19.533 20.076 1.00 0.00 H new ATOM 59 N GLN A 5 24.628 21.381 19.239 1.00 0.00 N ATOM 60 CA GLN A 5 25.827 21.583 18.363 1.00 0.00 C ATOM 61 C GLN A 5 26.974 20.587 18.563 1.00 0.00 C ATOM 62 O GLN A 5 26.970 19.838 19.506 1.00 0.00 O ATOM 63 CB GLN A 5 26.369 23.047 18.571 1.00 0.00 C ATOM 64 CG GLN A 5 25.804 23.765 19.838 1.00 0.00 C ATOM 65 CD GLN A 5 26.679 23.464 21.058 1.00 0.00 C ATOM 66 OE1 GLN A 5 27.050 22.254 21.320 1.00 0.00 O flip ATOM 67 NE2 GLN A 5 27.054 24.343 21.802 1.00 0.00 N flip ATOM 0 H GLN A 5 24.815 20.956 20.147 1.00 0.00 H new ATOM 0 HA GLN A 5 25.476 21.409 17.346 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.456 23.013 18.641 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.124 23.642 17.691 1.00 0.00 H new ATOM 0 HG2 GLN A 5 25.765 24.841 19.667 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.782 23.435 20.025 1.00 0.00 H new ATOM 0 HE21 GLN A 5 26.781 25.310 21.627 1.00 0.00 H new ATOM 0 HE22 GLN A 5 27.643 24.116 22.604 1.00 0.00 H new ATOM 76 N PRO A 6 27.929 20.581 17.656 1.00 0.00 N ATOM 77 CA PRO A 6 29.137 19.711 17.753 1.00 0.00 C ATOM 78 C PRO A 6 30.013 19.963 18.981 1.00 0.00 C ATOM 79 O PRO A 6 30.360 19.083 19.741 1.00 0.00 O ATOM 80 CB PRO A 6 29.918 19.946 16.454 1.00 0.00 C ATOM 81 CG PRO A 6 29.291 21.158 15.736 1.00 0.00 C ATOM 82 CD PRO A 6 27.964 21.461 16.440 1.00 0.00 C ATOM 0 HA PRO A 6 28.824 18.674 17.878 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.970 20.133 16.670 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.875 19.062 15.818 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.957 22.020 15.782 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.126 20.938 14.681 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.901 22.513 16.718 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.118 21.254 15.784 1.00 0.00 H new ATOM 90 N TRP A 7 30.362 21.208 19.102 1.00 0.00 N ATOM 91 CA TRP A 7 31.230 21.618 20.242 1.00 0.00 C ATOM 92 C TRP A 7 30.584 21.565 21.628 1.00 0.00 C ATOM 93 O TRP A 7 29.942 22.498 22.066 1.00 0.00 O ATOM 94 CB TRP A 7 31.778 23.048 19.951 1.00 0.00 C ATOM 95 CG TRP A 7 30.813 23.893 19.105 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.680 24.367 19.631 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.917 24.285 17.815 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.140 25.044 18.622 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.808 25.051 17.486 1.00 0.00 C ATOM 100 CE3 TRP A 7 31.914 24.051 16.869 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.694 25.583 16.191 1.00 0.00 C ATOM 102 CZ3 TRP A 7 31.800 24.576 15.573 1.00 0.00 C ATOM 103 CH2 TRP A 7 30.684 25.336 15.247 1.00 0.00 C ATOM 0 H TRP A 7 30.088 21.958 18.467 1.00 0.00 H new ATOM 0 HA TRP A 7 32.027 20.876 20.298 1.00 0.00 H new ATOM 0 HB2 TRP A 7 31.969 23.558 20.895 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.734 22.968 19.433 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.296 24.233 20.632 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.251 25.534 18.722 1.00 0.00 H new ATOM 0 HE3 TRP A 7 32.779 23.462 17.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.836 26.185 15.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 32.570 24.392 14.838 1.00 0.00 H new ATOM 0 HH2 TRP A 7 30.584 25.739 14.250 1.00 0.00 H new HETATM 114 N CY3 A 8 30.740 20.444 22.271 1.00 0.00 N HETATM 115 CA CY3 A 8 30.169 20.232 23.642 1.00 0.00 C HETATM 116 C CY3 A 8 31.356 20.133 24.598 1.00 0.00 C HETATM 117 O CY3 A 8 32.426 20.627 24.341 1.00 0.00 O HETATM 118 CB CY3 A 8 29.344 18.921 23.664 1.00 0.00 C HETATM 119 SG CY3 A 8 29.877 17.608 22.547 1.00 0.00 S HETATM 120 N1 CY3 A 8 31.240 19.499 25.720 1.00 0.00 N HETATM 0 HN12 CY3 A 8 32.036 19.436 26.355 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 30.353 19.062 25.970 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 29.356 18.528 24.681 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 28.308 19.167 23.430 1.00 0.00 H new HETATM 0 HA CY3 A 8 29.507 21.048 23.932 1.00 0.00 H new TER 127 CY3 A 8