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+ -137:sc= 0.23 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -3.14 K(o=-3.1,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.852 15.161 15.661 1.00 0.00 N ATOM 2 CA GLY A 1 27.091 16.405 16.440 1.00 0.00 C ATOM 3 C GLY A 1 26.810 16.099 17.920 1.00 0.00 C ATOM 4 O GLY A 1 26.691 14.939 18.264 1.00 0.00 O ATOM 0 H1 GLY A 1 27.611 15.039 14.960 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.841 14.345 16.305 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.937 15.228 15.172 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.118 16.745 16.309 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.442 17.207 16.087 1.00 0.00 H new ATOM 10 N CYS A 2 26.696 17.110 18.749 1.00 0.00 N ATOM 11 CA CYS A 2 26.431 16.901 20.219 1.00 0.00 C ATOM 12 C CYS A 2 25.124 17.659 20.567 1.00 0.00 C ATOM 13 O CYS A 2 24.501 18.156 19.644 1.00 0.00 O ATOM 14 CB CYS A 2 27.661 17.454 20.988 1.00 0.00 C ATOM 15 SG CYS A 2 28.447 16.431 22.254 1.00 0.00 S ATOM 0 H CYS A 2 26.776 18.088 18.470 1.00 0.00 H new ATOM 0 HA CYS A 2 26.298 15.854 20.490 1.00 0.00 H new ATOM 0 HB2 CYS A 2 28.423 17.705 20.250 1.00 0.00 H new ATOM 0 HB3 CYS A 2 27.358 18.387 21.463 1.00 0.00 H new HETATM 20 N HYP A 3 24.716 17.738 21.820 1.00 0.00 N HETATM 21 CA HYP A 3 23.553 18.576 22.230 1.00 0.00 C HETATM 22 C HYP A 3 23.472 19.966 21.571 1.00 0.00 C HETATM 23 O HYP A 3 24.027 20.947 22.031 1.00 0.00 O HETATM 24 CB HYP A 3 23.645 18.674 23.759 1.00 0.00 C HETATM 25 CG HYP A 3 24.429 17.429 24.196 1.00 0.00 C HETATM 26 CD HYP A 3 25.328 17.022 22.981 1.00 0.00 C HETATM 27 OD1 HYP A 3 23.412 16.439 24.304 1.00 0.00 O HETATM 0 HD23 HYP A 3 25.328 15.943 22.829 1.00 0.00 H new HETATM 0 HD22 HYP A 3 26.365 17.323 23.134 1.00 0.00 H new HETATM 0 HG HYP A 3 25.025 17.561 25.099 1.00 0.00 H new HETATM 0 HD1 HYP A 3 23.812 15.588 24.581 1.00 0.00 H new HETATM 0 HB3 HYP A 3 24.155 19.588 24.065 1.00 0.00 H new HETATM 0 HB2 HYP A 3 22.654 18.695 24.213 1.00 0.00 H new HETATM 0 HA HYP A 3 22.633 18.104 21.887 1.00 0.00 H new HETATM 35 N DTR A 4 22.777 19.977 20.473 1.00 0.00 N HETATM 36 CA DTR A 4 22.569 21.220 19.695 1.00 0.00 C HETATM 37 CB DTR A 4 21.173 21.150 19.026 1.00 0.00 C HETATM 38 CG DTR A 4 20.103 21.127 20.117 1.00 0.00 C HETATM 39 CD1 DTR A 4 19.433 20.013 20.498 1.00 0.00 C HETATM 40 NE1 DTR A 4 18.631 20.461 21.447 1.00 0.00 N HETATM 41 CE2 DTR A 4 18.696 21.750 21.733 1.00 0.00 C HETATM 42 CZ2 DTR A 4 18.083 22.648 22.603 1.00 0.00 C HETATM 43 CH2 DTR A 4 18.455 23.990 22.590 1.00 0.00 C HETATM 44 CZ3 DTR A 4 19.437 24.430 21.702 1.00 0.00 C HETATM 45 CE3 DTR A 4 20.044 23.525 20.832 1.00 0.00 C HETATM 46 CD2 DTR A 4 19.672 22.182 20.847 1.00 0.00 C HETATM 47 C DTR A 4 23.672 21.371 18.652 1.00 0.00 C HETATM 48 O DTR A 4 23.430 21.482 17.460 1.00 0.00 O HETATM 0 HZ3 DTR A 4 19.729 25.480 21.688 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 17.314 22.301 23.293 1.00 0.00 H new HETATM 0 HH2 DTR A 4 17.980 24.695 23.272 1.00 0.00 H new HETATM 0 HE3 DTR A 4 20.811 23.869 20.138 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.989 19.839 21.938 1.00 0.00 H new HETATM 0 HD1 DTR A 4 19.531 18.997 20.116 1.00 0.00 H new HETATM 0 HB3 DTR A 4 21.025 22.009 18.371 1.00 0.00 H new HETATM 0 HB2 DTR A 4 21.097 20.258 18.404 1.00 0.00 H new HETATM 0 HA DTR A 4 22.610 22.091 20.349 1.00 0.00 H new HETATM 0 H DTR A 4 22.051 19.261 20.493 1.00 0.00 H new ATOM 59 N GLN A 5 24.872 21.341 19.152 1.00 0.00 N ATOM 60 CA GLN A 5 26.067 21.494 18.266 1.00 0.00 C ATOM 61 C GLN A 5 27.137 20.418 18.423 1.00 0.00 C ATOM 62 O GLN A 5 27.147 19.714 19.402 1.00 0.00 O ATOM 63 CB GLN A 5 26.686 22.908 18.542 1.00 0.00 C ATOM 64 CG GLN A 5 25.587 24.028 18.710 1.00 0.00 C ATOM 65 CD GLN A 5 24.985 24.069 20.125 1.00 0.00 C ATOM 66 OE1 GLN A 5 24.053 24.803 20.399 1.00 0.00 O ATOM 67 NE2 GLN A 5 25.467 23.310 21.065 1.00 0.00 N ATOM 0 H GLN A 5 25.083 21.217 20.142 1.00 0.00 H new ATOM 0 HA GLN A 5 25.717 21.383 17.240 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.296 22.864 19.444 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.351 23.176 17.721 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.026 24.998 18.479 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.790 23.859 17.986 1.00 0.00 H new ATOM 0 HE21 GLN A 5 26.248 22.685 20.865 1.00 0.00 H new ATOM 0 HE22 GLN A 5 25.064 23.340 22.002 1.00 0.00 H new ATOM 76 N PRO A 6 28.019 20.301 17.456 1.00 0.00 N ATOM 77 CA PRO A 6 29.249 19.472 17.576 1.00 0.00 C ATOM 78 C PRO A 6 30.056 19.715 18.851 1.00 0.00 C ATOM 79 O PRO A 6 30.530 18.793 19.493 1.00 0.00 O ATOM 80 CB PRO A 6 30.061 19.794 16.338 1.00 0.00 C ATOM 81 CG PRO A 6 29.071 20.377 15.301 1.00 0.00 C ATOM 82 CD PRO A 6 27.921 20.958 16.121 1.00 0.00 C ATOM 0 HA PRO A 6 28.980 18.418 17.648 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.849 20.511 16.567 1.00 0.00 H new ATOM 0 HB3 PRO A 6 30.547 18.899 15.950 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.547 21.146 14.692 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.716 19.604 14.619 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.008 22.041 16.208 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.959 20.752 15.651 1.00 0.00 H new ATOM 90 N TRP A 7 30.186 20.966 19.142 1.00 0.00 N ATOM 91 CA TRP A 7 30.958 21.342 20.355 1.00 0.00 C ATOM 92 C TRP A 7 30.013 21.317 21.565 1.00 0.00 C ATOM 93 O TRP A 7 29.040 22.042 21.626 1.00 0.00 O ATOM 94 CB TRP A 7 31.588 22.769 20.133 1.00 0.00 C ATOM 95 CG TRP A 7 30.569 23.899 20.000 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.849 24.098 18.886 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.247 24.828 20.927 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.111 25.152 19.189 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.276 25.666 20.395 1.00 0.00 C ATOM 100 CE3 TRP A 7 30.711 25.050 22.225 1.00 0.00 C ATOM 101 CZ2 TRP A 7 28.761 26.717 21.144 1.00 0.00 C ATOM 102 CZ3 TRP A 7 30.202 26.108 22.979 1.00 0.00 C ATOM 103 CH2 TRP A 7 29.228 26.942 22.438 1.00 0.00 C ATOM 0 H TRP A 7 29.799 21.742 18.604 1.00 0.00 H new ATOM 0 HA TRP A 7 31.770 20.639 20.542 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.252 22.993 20.968 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.203 22.744 19.234 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.868 23.534 17.965 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.447 25.549 18.524 1.00 0.00 H new ATOM 0 HE3 TRP A 7 31.465 24.402 22.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.000 27.358 20.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 30.564 26.280 23.982 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.835 27.762 23.020 1.00 0.00 H new HETATM 114 N CY3 A 8 30.346 20.465 22.497 1.00 0.00 N HETATM 115 CA CY3 A 8 29.547 20.305 23.748 1.00 0.00 C HETATM 116 C CY3 A 8 30.379 20.856 24.919 1.00 0.00 C HETATM 117 O CY3 A 8 30.173 20.525 26.073 1.00 0.00 O HETATM 118 CB CY3 A 8 29.240 18.791 23.948 1.00 0.00 C HETATM 119 SG CY3 A 8 29.993 17.607 22.803 1.00 0.00 S HETATM 120 N1 CY3 A 8 31.333 21.701 24.679 1.00 0.00 N HETATM 0 HN12 CY3 A 8 31.891 22.072 25.448 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 31.526 21.994 23.721 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 29.548 18.519 24.958 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 28.159 18.661 23.898 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.604 20.849 23.693 1.00 0.00 H new TER 127 CY3 A 8