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= -1.08 X(o=-1.1,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 22.284 16.816 21.720 1.00 0.00 N ATOM 2 CA CYS A 2 21.615 17.632 20.670 1.00 0.00 C ATOM 3 C CYS A 2 20.136 17.178 20.552 1.00 0.00 C ATOM 4 O CYS A 2 19.766 16.240 21.236 1.00 0.00 O ATOM 5 CB CYS A 2 22.397 17.417 19.342 1.00 0.00 C ATOM 6 SG CYS A 2 23.559 16.031 19.243 1.00 0.00 S ATOM 0 HA CYS A 2 21.616 18.695 20.913 1.00 0.00 H new ATOM 0 HB2 CYS A 2 21.666 17.296 18.542 1.00 0.00 H new ATOM 0 HB3 CYS A 2 22.952 18.331 19.131 1.00 0.00 H new HETATM 11 N HYP A 3 19.335 17.823 19.732 1.00 0.00 N HETATM 12 CA HYP A 3 19.642 19.112 19.042 1.00 0.00 C HETATM 13 C HYP A 3 19.695 20.286 20.047 1.00 0.00 C HETATM 14 O HYP A 3 18.688 20.653 20.614 1.00 0.00 O HETATM 15 CB HYP A 3 18.532 19.320 17.994 1.00 0.00 C HETATM 16 CG HYP A 3 17.584 18.101 18.115 1.00 0.00 C HETATM 17 CD HYP A 3 17.986 17.294 19.388 1.00 0.00 C HETATM 18 OD1 HYP A 3 17.941 17.292 17.007 1.00 0.00 O HETATM 0 HD23 HYP A 3 18.015 16.223 19.190 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.276 17.449 20.201 1.00 0.00 H new HETATM 0 HG HYP A 3 16.532 18.383 18.156 1.00 0.00 H new HETATM 0 HD1 HYP A 3 17.387 16.484 17.000 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.994 20.250 18.177 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.953 19.387 16.991 1.00 0.00 H new HETATM 0 HA HYP A 3 20.623 19.077 18.567 1.00 0.00 H new HETATM 26 N DTR A 4 20.881 20.786 20.249 1.00 0.00 N HETATM 27 CA DTR A 4 21.217 21.931 21.156 1.00 0.00 C HETATM 28 CB DTR A 4 20.100 23.038 21.198 1.00 0.00 C HETATM 29 CG DTR A 4 19.658 23.659 19.867 1.00 0.00 C HETATM 30 CD1 DTR A 4 18.773 23.094 19.026 1.00 0.00 C HETATM 31 NE1 DTR A 4 18.669 23.973 18.048 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.397 25.071 18.147 1.00 0.00 C HETATM 33 CZ2 DTR A 4 19.639 26.241 17.437 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.533 27.186 17.935 1.00 0.00 C HETATM 35 CZ3 DTR A 4 21.182 26.955 19.149 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.932 25.778 19.857 1.00 0.00 C HETATM 37 CD2 DTR A 4 20.045 24.842 19.354 1.00 0.00 C HETATM 38 C DTR A 4 22.483 22.527 20.537 1.00 0.00 C HETATM 39 O DTR A 4 22.583 23.644 20.091 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.882 27.692 19.543 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 19.129 26.419 16.490 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.534 20.010 20.144 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.725 28.103 17.378 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.436 25.596 20.806 1.00 0.00 H new HETATM 0 HE1 DTR A 4 18.054 23.812 17.251 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.263 22.136 19.128 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.220 22.608 21.675 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.451 23.843 21.843 1.00 0.00 H new HETATM 0 HA DTR A 4 21.329 21.587 22.184 1.00 0.00 H new ATOM 50 N GLN A 5 23.480 21.684 20.541 1.00 0.00 N ATOM 51 CA GLN A 5 24.784 22.094 19.970 1.00 0.00 C ATOM 52 C GLN A 5 24.934 21.182 18.778 1.00 0.00 C ATOM 53 O GLN A 5 25.130 20.005 18.970 1.00 0.00 O ATOM 54 CB GLN A 5 25.961 21.831 20.887 1.00 0.00 C ATOM 55 CG GLN A 5 26.011 22.865 21.988 1.00 0.00 C ATOM 56 CD GLN A 5 24.815 22.797 22.946 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.263 23.796 23.361 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.370 21.644 23.337 1.00 0.00 N ATOM 0 H GLN A 5 23.444 20.735 20.914 1.00 0.00 H new ATOM 0 HA GLN A 5 24.788 23.165 19.767 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.878 20.834 21.319 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.888 21.854 20.315 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.931 22.733 22.558 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.052 23.858 21.541 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.813 20.787 23.005 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.577 21.594 23.976 1.00 0.00 H new ATOM 67 N PRO A 6 24.847 21.700 17.588 1.00 0.00 N ATOM 68 CA PRO A 6 24.832 20.827 16.401 1.00 0.00 C ATOM 69 C PRO A 6 26.228 20.261 16.146 1.00 0.00 C ATOM 70 O PRO A 6 26.471 19.631 15.139 1.00 0.00 O ATOM 71 CB PRO A 6 24.290 21.720 15.272 1.00 0.00 C ATOM 72 CG PRO A 6 24.207 23.188 15.843 1.00 0.00 C ATOM 73 CD PRO A 6 24.752 23.147 17.284 1.00 0.00 C ATOM 0 HA PRO A 6 24.203 19.943 16.506 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.945 21.681 14.402 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.308 21.377 14.947 1.00 0.00 H new ATOM 0 HG2 PRO A 6 24.792 23.873 15.230 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.178 23.548 15.831 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.724 23.635 17.358 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.085 23.658 17.978 1.00 0.00 H new ATOM 81 N TRP A 7 27.115 20.507 17.071 1.00 0.00 N ATOM 82 CA TRP A 7 28.499 19.997 16.924 1.00 0.00 C ATOM 83 C TRP A 7 28.710 18.905 17.967 1.00 0.00 C ATOM 84 O TRP A 7 29.769 18.309 18.006 1.00 0.00 O ATOM 85 CB TRP A 7 29.494 21.149 17.167 1.00 0.00 C ATOM 86 CG TRP A 7 29.755 21.389 18.668 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.556 20.617 19.430 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.281 22.387 19.431 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.515 21.197 20.610 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.773 22.287 20.727 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.416 23.399 19.074 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.398 23.234 21.669 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.037 24.346 20.016 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.534 24.264 21.314 1.00 0.00 C ATOM 0 H TRP A 7 26.937 21.040 17.922 1.00 0.00 H new ATOM 0 HA TRP A 7 28.658 19.598 15.922 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.436 20.924 16.668 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.106 22.063 16.717 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.102 19.732 19.140 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.034 20.822 21.404 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.034 23.455 18.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.777 23.171 22.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.360 25.142 19.743 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.247 25.003 22.048 1.00 0.00 H new HETATM 105 N CY3 A 8 27.682 18.707 18.745 1.00 0.00 N HETATM 106 CA CY3 A 8 27.670 17.711 19.845 1.00 0.00 C HETATM 107 C CY3 A 8 28.566 16.487 19.648 1.00 0.00 C HETATM 108 O CY3 A 8 28.649 15.907 18.587 1.00 0.00 O HETATM 109 CB CY3 A 8 26.211 17.253 20.051 1.00 0.00 C HETATM 110 SG CY3 A 8 25.275 16.841 18.557 1.00 0.00 S HETATM 111 N1 CY3 A 8 29.260 16.041 20.646 1.00 0.00 N HETATM 0 HN12 CY3 A 8 29.861 15.225 20.526 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 29.206 16.505 21.553 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 26.217 16.379 20.702 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.677 18.042 20.581 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.086 18.215 20.717 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.107 19.547 18.811 1.00 0.00 H new TER 118 CY3 A 8