USER MOD reduce.3.24.130724 H: found=0, std=0, add=50, rem=0, adj=1 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 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 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.15 X(o=-1.1,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 22.371 18.287 21.260 1.00 0.00 N ATOM 2 CA CYS A 2 21.632 17.748 20.085 1.00 0.00 C ATOM 3 C CYS A 2 20.259 17.142 20.488 1.00 0.00 C ATOM 4 O CYS A 2 20.259 16.155 21.204 1.00 0.00 O ATOM 5 CB CYS A 2 22.501 16.679 19.408 1.00 0.00 C ATOM 6 SG CYS A 2 23.705 15.796 20.427 1.00 0.00 S ATOM 0 HA CYS A 2 21.429 18.569 19.397 1.00 0.00 H new ATOM 0 HB2 CYS A 2 21.835 15.940 18.962 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.041 17.156 18.590 1.00 0.00 H new HETATM 11 N HYP A 3 19.163 17.727 20.087 1.00 0.00 N HETATM 12 CA HYP A 3 19.088 19.062 19.414 1.00 0.00 C HETATM 13 C HYP A 3 19.462 20.155 20.432 1.00 0.00 C HETATM 14 O HYP A 3 18.619 20.541 21.229 1.00 0.00 O HETATM 15 CB HYP A 3 17.667 19.216 18.882 1.00 0.00 C HETATM 16 CG HYP A 3 16.853 18.016 19.454 1.00 0.00 C HETATM 17 CD HYP A 3 17.819 17.091 20.234 1.00 0.00 C HETATM 18 OD1 HYP A 3 16.450 17.280 18.305 1.00 0.00 O HETATM 0 HD23 HYP A 3 17.814 16.080 19.826 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.531 17.013 21.282 1.00 0.00 H new HETATM 0 HG HYP A 3 16.032 18.344 20.092 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.928 16.499 18.583 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.234 20.165 19.198 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.657 19.208 17.792 1.00 0.00 H new HETATM 0 HA HYP A 3 19.786 19.151 18.581 1.00 0.00 H new HETATM 26 N DTR A 4 20.686 20.587 20.395 1.00 0.00 N HETATM 27 CA DTR A 4 21.240 21.657 21.292 1.00 0.00 C HETATM 28 CB DTR A 4 20.196 22.801 21.594 1.00 0.00 C HETATM 29 CG DTR A 4 19.578 23.462 20.369 1.00 0.00 C HETATM 30 CD1 DTR A 4 18.545 22.962 19.663 1.00 0.00 C HETATM 31 NE1 DTR A 4 18.335 23.858 18.712 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.133 24.924 18.713 1.00 0.00 C HETATM 33 CZ2 DTR A 4 19.328 26.101 17.993 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.347 26.980 18.367 1.00 0.00 C HETATM 35 CZ3 DTR A 4 21.152 26.690 19.468 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.939 25.519 20.193 1.00 0.00 C HETATM 37 CD2 DTR A 4 19.936 24.641 19.813 1.00 0.00 C HETATM 38 C DTR A 4 22.420 22.269 20.531 1.00 0.00 C HETATM 39 O DTR A 4 22.432 23.332 19.972 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.946 27.377 19.761 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 18.688 26.335 17.142 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.268 19.793 20.128 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.513 27.894 17.797 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.561 25.294 21.059 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.600 23.738 18.015 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.005 22.031 19.836 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.394 22.386 22.205 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.687 23.569 22.191 1.00 0.00 H new HETATM 0 HA DTR A 4 21.516 21.219 22.251 1.00 0.00 H new ATOM 50 N GLN A 5 23.476 21.489 20.534 1.00 0.00 N ATOM 51 CA GLN A 5 24.715 21.958 19.855 1.00 0.00 C ATOM 52 C GLN A 5 24.944 21.064 18.660 1.00 0.00 C ATOM 53 O GLN A 5 25.137 19.877 18.823 1.00 0.00 O ATOM 54 CB GLN A 5 25.925 21.849 20.757 1.00 0.00 C ATOM 55 CG GLN A 5 25.893 22.949 21.811 1.00 0.00 C ATOM 56 CD GLN A 5 24.731 22.829 22.777 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.052 23.804 23.064 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.442 21.699 23.331 1.00 0.00 N ATOM 0 H GLN A 5 23.530 20.568 20.969 1.00 0.00 H new ATOM 0 HA GLN A 5 24.588 23.004 19.576 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.941 20.872 21.240 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.837 21.928 20.166 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.826 22.929 22.374 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.842 23.917 21.313 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.991 20.868 23.111 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.665 21.637 23.989 1.00 0.00 H new ATOM 67 N PRO A 6 24.924 21.623 17.485 1.00 0.00 N ATOM 68 CA PRO A 6 25.024 20.786 16.276 1.00 0.00 C ATOM 69 C PRO A 6 26.485 20.298 16.062 1.00 0.00 C ATOM 70 O PRO A 6 26.879 19.840 14.993 1.00 0.00 O ATOM 71 CB PRO A 6 24.438 21.662 15.192 1.00 0.00 C ATOM 72 CG PRO A 6 24.490 23.143 15.712 1.00 0.00 C ATOM 73 CD PRO A 6 24.825 23.074 17.213 1.00 0.00 C ATOM 0 HA PRO A 6 24.477 19.844 16.315 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.004 21.559 14.266 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.412 21.367 14.972 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.245 23.716 15.173 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.535 23.643 15.551 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.759 23.588 17.439 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.049 23.543 17.818 1.00 0.00 H new ATOM 81 N TRP A 7 27.281 20.439 17.098 1.00 0.00 N ATOM 82 CA TRP A 7 28.706 20.016 17.051 1.00 0.00 C ATOM 83 C TRP A 7 28.827 19.015 18.186 1.00 0.00 C ATOM 84 O TRP A 7 29.930 18.579 18.480 1.00 0.00 O ATOM 85 CB TRP A 7 29.609 21.255 17.272 1.00 0.00 C ATOM 86 CG TRP A 7 29.781 21.647 18.754 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.640 21.020 19.600 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.193 22.647 19.400 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.504 21.700 20.715 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.659 22.716 20.705 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.262 23.520 18.935 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.172 23.710 21.558 1.00 0.00 C ATOM 93 CZ3 TRP A 7 27.765 24.515 19.768 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.223 24.623 21.091 1.00 0.00 C ATOM 0 H TRP A 7 26.989 20.839 17.990 1.00 0.00 H new ATOM 0 HA TRP A 7 29.011 19.578 16.101 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.591 21.058 16.842 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.187 22.101 16.729 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.278 20.171 19.404 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.029 21.454 21.554 1.00 0.00 H new ATOM 0 HE3 TRP A 7 27.908 23.441 17.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.528 23.772 22.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.024 25.207 19.397 1.00 0.00 H new ATOM 0 HH2 TRP A 7 27.847 25.401 21.739 1.00 0.00 H new HETATM 105 N CY3 A 8 27.726 18.684 18.780 1.00 0.00 N HETATM 106 CA CY3 A 8 27.758 17.721 19.893 1.00 0.00 C HETATM 107 C CY3 A 8 28.449 16.427 19.464 1.00 0.00 C HETATM 108 O CY3 A 8 28.432 16.017 18.309 1.00 0.00 O HETATM 109 CB CY3 A 8 26.333 17.362 20.384 1.00 0.00 C HETATM 110 SG CY3 A 8 25.463 16.068 19.470 1.00 0.00 S HETATM 111 N1 CY3 A 8 29.078 15.711 20.340 1.00 0.00 N HETATM 0 HN12 CY3 A 8 29.540 14.847 20.056 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 29.112 16.011 21.314 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 26.400 17.055 21.428 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.725 18.266 20.356 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.309 18.199 20.703 1.00 0.00 H new TER 118 CY3 A 8