USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, 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 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= -0.838 X(o=-0.84,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 22.152 18.218 21.715 1.00 0.00 N ATOM 2 CA CYS A 2 21.721 17.649 20.409 1.00 0.00 C ATOM 3 C CYS A 2 20.292 17.067 20.550 1.00 0.00 C ATOM 4 O CYS A 2 20.131 16.099 21.269 1.00 0.00 O ATOM 5 CB CYS A 2 22.712 16.538 19.982 1.00 0.00 C ATOM 6 SG CYS A 2 23.840 15.848 21.220 1.00 0.00 S ATOM 0 HA CYS A 2 21.713 18.429 19.648 1.00 0.00 H new ATOM 0 HB2 CYS A 2 22.127 15.714 19.573 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.319 16.933 19.167 1.00 0.00 H new HETATM 11 N HYP A 3 19.300 17.631 19.903 1.00 0.00 N HETATM 12 CA HYP A 3 19.354 18.928 19.174 1.00 0.00 C HETATM 13 C HYP A 3 19.546 20.163 20.099 1.00 0.00 C HETATM 14 O HYP A 3 18.584 20.632 20.674 1.00 0.00 O HETATM 15 CB HYP A 3 18.035 19.026 18.382 1.00 0.00 C HETATM 16 CG HYP A 3 17.090 17.944 18.982 1.00 0.00 C HETATM 17 CD HYP A 3 17.965 16.978 19.841 1.00 0.00 C HETATM 18 OD1 HYP A 3 16.597 17.190 17.883 1.00 0.00 O HETATM 0 HD23 HYP A 3 18.028 15.990 19.385 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.544 16.843 20.837 1.00 0.00 H new HETATM 0 HG HYP A 3 16.290 18.387 19.575 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.994 16.490 18.211 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.598 20.020 18.475 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.204 18.850 17.320 1.00 0.00 H new HETATM 0 HA HYP A 3 20.229 18.943 18.524 1.00 0.00 H new HETATM 26 N DTR A 4 20.766 20.613 20.233 1.00 0.00 N HETATM 27 CA DTR A 4 21.172 21.799 21.062 1.00 0.00 C HETATM 28 CB DTR A 4 20.088 22.941 21.044 1.00 0.00 C HETATM 29 CG DTR A 4 19.730 23.469 19.641 1.00 0.00 C HETATM 30 CD1 DTR A 4 18.938 22.833 18.763 1.00 0.00 C HETATM 31 NE1 DTR A 4 18.909 23.638 17.722 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.603 24.757 17.810 1.00 0.00 C HETATM 33 CZ2 DTR A 4 19.893 25.888 17.053 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.715 26.885 17.576 1.00 0.00 C HETATM 35 CZ3 DTR A 4 21.249 26.745 18.855 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.957 25.607 19.608 1.00 0.00 C HETATM 37 CD2 DTR A 4 20.137 24.626 19.082 1.00 0.00 C HETATM 38 C DTR A 4 22.459 22.345 20.435 1.00 0.00 C HETATM 39 O DTR A 4 22.540 23.377 19.806 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.893 27.522 19.266 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 19.477 25.994 16.051 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.384 19.804 20.163 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.940 27.773 16.985 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.374 25.492 20.608 1.00 0.00 H new HETATM 0 HE1 DTR A 4 18.374 23.407 16.885 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.436 21.873 18.884 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.180 22.569 21.519 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.447 23.773 21.650 1.00 0.00 H new HETATM 0 HA DTR A 4 21.298 21.487 22.099 1.00 0.00 H new ATOM 50 N GLN A 5 23.509 21.592 20.628 1.00 0.00 N ATOM 51 CA GLN A 5 24.817 22.027 20.058 1.00 0.00 C ATOM 52 C GLN A 5 25.006 21.164 18.835 1.00 0.00 C ATOM 53 O GLN A 5 25.229 19.982 18.970 1.00 0.00 O ATOM 54 CB GLN A 5 26.013 21.754 20.961 1.00 0.00 C ATOM 55 CG GLN A 5 26.074 22.772 22.074 1.00 0.00 C ATOM 56 CD GLN A 5 24.840 22.739 22.972 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.227 23.749 23.243 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.432 21.611 23.465 1.00 0.00 N ATOM 0 H GLN A 5 23.520 20.713 21.145 1.00 0.00 H new ATOM 0 HA GLN A 5 24.782 23.103 19.888 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.939 20.751 21.381 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.933 21.788 20.377 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.963 22.590 22.678 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.179 23.768 21.644 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.933 20.749 23.250 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.610 21.586 24.068 1.00 0.00 H new ATOM 67 N PRO A 6 24.928 21.725 17.665 1.00 0.00 N ATOM 68 CA PRO A 6 24.908 20.897 16.452 1.00 0.00 C ATOM 69 C PRO A 6 26.300 20.336 16.166 1.00 0.00 C ATOM 70 O PRO A 6 26.541 19.779 15.116 1.00 0.00 O ATOM 71 CB PRO A 6 24.362 21.831 15.359 1.00 0.00 C ATOM 72 CG PRO A 6 24.366 23.293 15.951 1.00 0.00 C ATOM 73 CD PRO A 6 24.852 23.185 17.416 1.00 0.00 C ATOM 0 HA PRO A 6 24.279 20.010 16.532 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.980 21.777 14.463 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.354 21.536 15.069 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.024 23.942 15.373 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.368 23.730 15.907 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.822 23.663 17.550 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.159 23.671 18.103 1.00 0.00 H new ATOM 81 N TRP A 7 27.186 20.511 17.111 1.00 0.00 N ATOM 82 CA TRP A 7 28.558 19.988 16.924 1.00 0.00 C ATOM 83 C TRP A 7 28.736 18.834 17.909 1.00 0.00 C ATOM 84 O TRP A 7 29.739 18.150 17.865 1.00 0.00 O ATOM 85 CB TRP A 7 29.566 21.118 17.213 1.00 0.00 C ATOM 86 CG TRP A 7 29.826 21.307 18.707 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.618 20.504 19.442 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.364 22.281 19.505 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.585 21.051 20.643 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.858 22.138 20.796 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.521 23.319 19.181 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.499 23.067 21.768 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.156 24.253 20.153 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.651 24.124 21.447 1.00 0.00 C ATOM 0 H TRP A 7 27.015 20.990 17.995 1.00 0.00 H new ATOM 0 HA TRP A 7 28.724 19.636 15.906 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.507 20.898 16.709 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.190 22.051 16.793 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.153 19.621 19.124 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.103 20.647 21.423 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.141 23.412 18.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.879 22.968 22.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.495 25.069 19.902 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.377 24.845 22.203 1.00 0.00 H new HETATM 105 N CY3 A 8 27.741 18.681 18.746 1.00 0.00 N HETATM 106 CA CY3 A 8 27.704 17.633 19.803 1.00 0.00 C HETATM 107 C CY3 A 8 28.478 16.353 19.451 1.00 0.00 C HETATM 108 O CY3 A 8 28.468 15.880 18.332 1.00 0.00 O HETATM 109 CB CY3 A 8 26.198 17.308 20.108 1.00 0.00 C HETATM 110 SG CY3 A 8 25.590 15.607 20.240 1.00 0.00 S HETATM 111 N1 CY3 A 8 29.164 15.749 20.366 1.00 0.00 N HETATM 0 HN12 CY3 A 8 29.680 14.899 20.139 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 29.189 16.123 21.315 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 25.954 17.803 21.048 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.608 17.793 19.330 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.212 18.030 20.682 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.256 19.567 18.889 1.00 0.00 H new TER 118 CY3 A 8