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= -0.485! C(o=-0.48!,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.445 16.525 16.157 1.00 0.00 N ATOM 2 CA GLY A 1 27.624 16.030 16.920 1.00 0.00 C ATOM 3 C GLY A 1 27.221 15.941 18.384 1.00 0.00 C ATOM 4 O GLY A 1 27.430 14.910 18.978 1.00 0.00 O ATOM 0 H1 GLY A 1 26.689 16.597 15.149 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.652 15.862 16.275 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.169 17.462 16.514 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.938 15.054 16.549 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.471 16.705 16.796 1.00 0.00 H new ATOM 10 N CYS A 2 26.672 16.971 18.968 1.00 0.00 N ATOM 11 CA CYS A 2 26.265 16.880 20.418 1.00 0.00 C ATOM 12 C CYS A 2 24.864 17.501 20.447 1.00 0.00 C ATOM 13 O CYS A 2 24.425 17.913 19.395 1.00 0.00 O ATOM 14 CB CYS A 2 27.284 17.642 21.295 1.00 0.00 C ATOM 15 SG CYS A 2 28.061 16.718 22.633 1.00 0.00 S ATOM 0 H CYS A 2 26.485 17.867 18.518 1.00 0.00 H new ATOM 0 HA CYS A 2 26.249 15.865 20.815 1.00 0.00 H new ATOM 0 HB2 CYS A 2 28.071 18.025 20.645 1.00 0.00 H new ATOM 0 HB3 CYS A 2 26.780 18.506 21.728 1.00 0.00 H new HETATM 20 N HYP A 3 24.195 17.583 21.570 1.00 0.00 N HETATM 21 CA HYP A 3 22.869 18.218 21.605 1.00 0.00 C HETATM 22 C HYP A 3 22.913 19.699 21.204 1.00 0.00 C HETATM 23 O HYP A 3 23.534 20.543 21.841 1.00 0.00 O HETATM 24 CB HYP A 3 22.312 18.057 23.000 1.00 0.00 C HETATM 25 CG HYP A 3 23.518 17.643 23.869 1.00 0.00 C HETATM 26 CD HYP A 3 24.616 17.061 22.896 1.00 0.00 C HETATM 27 OD1 HYP A 3 23.011 16.577 24.662 1.00 0.00 O HETATM 0 HD23 HYP A 3 24.635 15.971 22.914 1.00 0.00 H new HETATM 0 HD22 HYP A 3 25.616 17.401 23.165 1.00 0.00 H new HETATM 0 HG HYP A 3 23.940 18.454 24.462 1.00 0.00 H new HETATM 0 HD1 HYP A 3 23.718 16.244 25.253 1.00 0.00 H new HETATM 0 HB3 HYP A 3 21.869 18.987 23.357 1.00 0.00 H new HETATM 0 HB2 HYP A 3 21.528 17.300 23.027 1.00 0.00 H new HETATM 0 HA HYP A 3 22.225 17.729 20.873 1.00 0.00 H new HETATM 35 N DTR A 4 22.279 19.980 20.096 1.00 0.00 N HETATM 36 CA DTR A 4 22.231 21.368 19.581 1.00 0.00 C HETATM 37 CB DTR A 4 20.894 21.551 18.834 1.00 0.00 C HETATM 38 CG DTR A 4 19.707 21.350 19.812 1.00 0.00 C HETATM 39 CD1 DTR A 4 19.749 21.133 21.147 1.00 0.00 C HETATM 40 NE1 DTR A 4 18.497 21.042 21.502 1.00 0.00 N HETATM 41 CE2 DTR A 4 17.579 21.189 20.539 1.00 0.00 C HETATM 42 CZ2 DTR A 4 16.202 21.151 20.397 1.00 0.00 C HETATM 43 CH2 DTR A 4 15.629 21.333 19.130 1.00 0.00 C HETATM 44 CZ3 DTR A 4 16.443 21.540 18.015 1.00 0.00 C HETATM 45 CE3 DTR A 4 17.823 21.566 18.168 1.00 0.00 C HETATM 46 CD2 DTR A 4 18.409 21.384 19.432 1.00 0.00 C HETATM 47 C DTR A 4 23.444 21.575 18.637 1.00 0.00 C HETATM 48 O DTR A 4 23.292 22.013 17.518 1.00 0.00 O HETATM 0 HZ3 DTR A 4 15.998 21.680 17.030 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 15.566 20.980 21.266 1.00 0.00 H new HETATM 0 HH2 DTR A 4 14.545 21.313 19.016 1.00 0.00 H new HETATM 0 HE3 DTR A 4 18.459 21.729 17.298 1.00 0.00 H new HETATM 0 HE1 DTR A 4 18.229 20.867 22.471 1.00 0.00 H new HETATM 0 HD1 DTR A 4 20.631 21.052 21.783 1.00 0.00 H new HETATM 0 HB3 DTR A 4 20.848 22.547 18.393 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.825 20.836 18.014 1.00 0.00 H new HETATM 0 HA DTR A 4 22.287 22.105 20.382 1.00 0.00 H new HETATM 0 H DTR A 4 21.500 19.345 19.923 1.00 0.00 H new ATOM 59 N GLN A 5 24.632 21.222 19.125 1.00 0.00 N ATOM 60 CA GLN A 5 25.856 21.407 18.272 1.00 0.00 C ATOM 61 C GLN A 5 26.950 20.383 18.562 1.00 0.00 C ATOM 62 O GLN A 5 26.820 19.595 19.456 1.00 0.00 O ATOM 63 CB GLN A 5 26.403 22.861 18.468 1.00 0.00 C ATOM 64 CG GLN A 5 25.660 23.682 19.544 1.00 0.00 C ATOM 65 CD GLN A 5 26.544 24.881 19.880 1.00 0.00 C ATOM 66 OE1 GLN A 5 26.762 25.734 19.024 1.00 0.00 O ATOM 67 NE2 GLN A 5 27.076 25.053 21.040 1.00 0.00 N ATOM 0 H GLN A 5 24.795 20.826 20.051 1.00 0.00 H new ATOM 0 HA GLN A 5 25.560 21.249 17.235 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.458 22.806 18.735 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.341 23.391 17.517 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.688 24.011 19.176 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.476 23.077 20.432 1.00 0.00 H new ATOM 0 HE21 GLN A 5 26.920 24.368 21.779 1.00 0.00 H new ATOM 0 HE22 GLN A 5 27.654 25.874 21.219 1.00 0.00 H new ATOM 76 N PRO A 6 27.997 20.418 17.756 1.00 0.00 N ATOM 77 CA PRO A 6 29.139 19.474 17.920 1.00 0.00 C ATOM 78 C PRO A 6 30.057 19.785 19.091 1.00 0.00 C ATOM 79 O PRO A 6 30.360 18.974 19.934 1.00 0.00 O ATOM 80 CB PRO A 6 29.904 19.528 16.576 1.00 0.00 C ATOM 81 CG PRO A 6 29.418 20.809 15.844 1.00 0.00 C ATOM 82 CD PRO A 6 28.174 21.324 16.580 1.00 0.00 C ATOM 0 HA PRO A 6 28.761 18.480 18.157 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.981 19.561 16.743 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.702 18.639 15.978 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.201 21.567 15.840 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.182 20.588 14.803 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.307 22.358 16.899 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.298 21.301 15.932 1.00 0.00 H new ATOM 90 N TRP A 7 30.525 20.977 19.070 1.00 0.00 N ATOM 91 CA TRP A 7 31.460 21.477 20.137 1.00 0.00 C ATOM 92 C TRP A 7 30.775 21.558 21.542 1.00 0.00 C ATOM 93 O TRP A 7 30.261 22.600 21.926 1.00 0.00 O ATOM 94 CB TRP A 7 32.018 22.899 19.711 1.00 0.00 C ATOM 95 CG TRP A 7 30.984 23.795 19.028 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.668 23.779 19.301 1.00 0.00 C ATOM 97 CD2 TRP A 7 31.241 24.698 18.080 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.179 24.679 18.503 1.00 0.00 N ATOM 99 CE2 TRP A 7 30.041 25.315 17.707 1.00 0.00 C ATOM 100 CE3 TRP A 7 32.395 25.116 17.463 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.999 26.336 16.729 1.00 0.00 C ATOM 102 CZ3 TRP A 7 32.379 26.108 16.483 1.00 0.00 C ATOM 103 CH2 TRP A 7 31.170 26.719 16.111 1.00 0.00 C ATOM 0 H TRP A 7 30.306 21.662 18.347 1.00 0.00 H new ATOM 0 HA TRP A 7 32.279 20.764 20.230 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.397 23.409 20.597 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.864 22.759 19.037 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.142 23.163 20.015 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.181 24.890 18.485 1.00 0.00 H new ATOM 0 HE3 TRP A 7 33.336 24.666 17.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.063 26.809 16.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 33.301 26.408 16.007 1.00 0.00 H new ATOM 0 HH2 TRP A 7 31.158 27.482 15.347 1.00 0.00 H new HETATM 114 N CY3 A 8 30.763 20.468 22.245 1.00 0.00 N HETATM 115 CA CY3 A 8 30.140 20.452 23.618 1.00 0.00 C HETATM 116 C CY3 A 8 31.274 20.280 24.623 1.00 0.00 C HETATM 117 O CY3 A 8 32.311 20.898 24.578 1.00 0.00 O HETATM 118 CB CY3 A 8 29.182 19.252 23.619 1.00 0.00 C HETATM 119 SG CY3 A 8 29.796 17.725 22.879 1.00 0.00 S HETATM 120 N1 CY3 A 8 31.092 19.471 25.643 1.00 0.00 N HETATM 0 HN12 CY3 A 8 31.836 19.339 26.329 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 30.207 18.975 25.749 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 28.901 19.041 24.651 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 28.272 19.543 23.094 1.00 0.00 H new HETATM 0 HA CY3 A 8 29.593 21.359 23.876 1.00 0.00 H new TER 127 CY3 A 8