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= -0.618 X(o=-0.62,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 22.307 16.910 21.733 1.00 0.00 N ATOM 2 CA CYS A 2 21.590 17.660 20.668 1.00 0.00 C ATOM 3 C CYS A 2 20.120 17.169 20.579 1.00 0.00 C ATOM 4 O CYS A 2 19.772 16.244 21.291 1.00 0.00 O ATOM 5 CB CYS A 2 22.337 17.426 19.325 1.00 0.00 C ATOM 6 SG CYS A 2 23.486 16.036 19.186 1.00 0.00 S ATOM 0 HA CYS A 2 21.573 18.726 20.893 1.00 0.00 H new ATOM 0 HB2 CYS A 2 21.583 17.308 18.546 1.00 0.00 H new ATOM 0 HB3 CYS A 2 22.893 18.335 19.096 1.00 0.00 H new HETATM 11 N HYP A 3 19.294 17.790 19.756 1.00 0.00 N HETATM 12 CA HYP A 3 19.562 19.089 19.064 1.00 0.00 C HETATM 13 C HYP A 3 19.672 20.203 20.122 1.00 0.00 C HETATM 14 O HYP A 3 18.706 20.512 20.783 1.00 0.00 O HETATM 15 CB HYP A 3 18.383 19.312 18.107 1.00 0.00 C HETATM 16 CG HYP A 3 17.570 18.006 18.123 1.00 0.00 C HETATM 17 CD HYP A 3 17.970 17.218 19.403 1.00 0.00 C HETATM 18 OD1 HYP A 3 18.101 17.281 17.028 1.00 0.00 O HETATM 0 HD23 HYP A 3 18.032 16.147 19.213 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.245 17.358 20.205 1.00 0.00 H new HETATM 0 HG HYP A 3 16.492 18.163 18.086 1.00 0.00 H new HETATM 0 HD1 HYP A 3 17.642 16.418 16.954 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.773 20.155 18.430 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.735 19.540 17.101 1.00 0.00 H new HETATM 0 HA HYP A 3 20.496 19.089 18.503 1.00 0.00 H new HETATM 26 N DTR A 4 20.861 20.727 20.268 1.00 0.00 N HETATM 27 CA DTR A 4 21.236 21.826 21.221 1.00 0.00 C HETATM 28 CB DTR A 4 20.089 22.872 21.434 1.00 0.00 C HETATM 29 CG DTR A 4 19.592 23.618 20.189 1.00 0.00 C HETATM 30 CD1 DTR A 4 18.763 23.094 19.275 1.00 0.00 C HETATM 31 NE1 DTR A 4 18.589 24.082 18.417 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.219 25.216 18.669 1.00 0.00 C HETATM 33 CZ2 DTR A 4 19.364 26.488 18.133 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.169 27.429 18.775 1.00 0.00 C HETATM 35 CZ3 DTR A 4 20.828 27.094 19.956 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.679 25.815 20.495 1.00 0.00 C HETATM 37 CD2 DTR A 4 19.873 24.887 19.847 1.00 0.00 C HETATM 38 C DTR A 4 22.426 22.511 20.557 1.00 0.00 C HETATM 39 O DTR A 4 22.443 23.636 20.106 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.458 27.829 20.458 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 18.848 26.752 17.210 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.530 19.988 20.053 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.283 28.427 18.352 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.192 25.546 21.418 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.994 23.975 17.595 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.335 22.092 19.247 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.240 22.358 21.883 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.433 23.611 22.158 1.00 0.00 H new HETATM 0 HA DTR A 4 21.449 21.418 22.209 1.00 0.00 H new ATOM 50 N GLN A 5 23.464 21.726 20.527 1.00 0.00 N ATOM 51 CA GLN A 5 24.740 22.179 19.925 1.00 0.00 C ATOM 52 C GLN A 5 24.954 21.272 18.730 1.00 0.00 C ATOM 53 O GLN A 5 25.168 20.099 18.931 1.00 0.00 O ATOM 54 CB GLN A 5 25.920 21.995 20.855 1.00 0.00 C ATOM 55 CG GLN A 5 26.009 23.131 21.844 1.00 0.00 C ATOM 56 CD GLN A 5 24.824 23.287 22.791 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.442 24.396 23.096 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.217 22.258 23.292 1.00 0.00 N ATOM 0 H GLN A 5 23.480 20.777 20.900 1.00 0.00 H new ATOM 0 HA GLN A 5 24.678 23.240 19.685 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.823 21.050 21.389 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.841 21.940 20.274 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.911 22.997 22.441 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.130 24.061 21.289 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.523 21.316 23.048 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.433 22.390 23.931 1.00 0.00 H new ATOM 67 N PRO A 6 24.916 21.783 17.531 1.00 0.00 N ATOM 68 CA PRO A 6 24.920 20.910 16.341 1.00 0.00 C ATOM 69 C PRO A 6 26.314 20.307 16.082 1.00 0.00 C ATOM 70 O PRO A 6 26.590 19.734 15.041 1.00 0.00 O ATOM 71 CB PRO A 6 24.402 21.815 15.218 1.00 0.00 C ATOM 72 CG PRO A 6 24.399 23.292 15.759 1.00 0.00 C ATOM 73 CD PRO A 6 24.862 23.233 17.229 1.00 0.00 C ATOM 0 HA PRO A 6 24.290 20.027 16.447 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.037 21.732 14.336 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.398 21.515 14.917 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.066 23.920 15.169 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.403 23.728 15.685 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.836 23.704 17.360 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.166 23.752 17.888 1.00 0.00 H new ATOM 81 N TRP A 7 27.173 20.473 17.051 1.00 0.00 N ATOM 82 CA TRP A 7 28.556 19.934 16.939 1.00 0.00 C ATOM 83 C TRP A 7 28.715 18.866 18.011 1.00 0.00 C ATOM 84 O TRP A 7 29.770 18.279 18.140 1.00 0.00 O ATOM 85 CB TRP A 7 29.575 21.064 17.188 1.00 0.00 C ATOM 86 CG TRP A 7 29.786 21.369 18.684 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.553 20.635 19.519 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.294 22.407 19.364 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.476 21.292 20.658 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.738 22.387 20.674 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.456 23.399 18.922 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.345 23.392 21.550 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.046 24.406 19.783 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.497 24.407 21.102 1.00 0.00 C ATOM 0 H TRP A 7 26.973 20.964 17.923 1.00 0.00 H new ATOM 0 HA TRP A 7 28.729 19.519 15.946 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.530 20.789 16.741 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.236 21.969 16.683 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.098 19.728 19.304 1.00 0.00 H new ATOM 0 HE1 TRP A 7 30.966 20.969 21.492 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.114 23.396 17.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.694 23.388 22.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.382 25.183 19.434 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.191 25.192 21.777 1.00 0.00 H new HETATM 105 N CY3 A 8 27.647 18.662 18.735 1.00 0.00 N HETATM 106 CA CY3 A 8 27.613 17.677 19.840 1.00 0.00 C HETATM 107 C CY3 A 8 28.555 16.479 19.647 1.00 0.00 C HETATM 108 O CY3 A 8 28.575 15.833 18.622 1.00 0.00 O HETATM 109 CB CY3 A 8 26.153 17.181 20.002 1.00 0.00 C HETATM 110 SG CY3 A 8 25.188 16.880 18.499 1.00 0.00 S HETATM 111 N1 CY3 A 8 29.365 16.142 20.601 1.00 0.00 N HETATM 0 HN12 CY3 A 8 29.993 15.348 20.480 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 29.374 16.671 21.473 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 26.176 16.254 20.575 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.616 17.914 20.603 1.00 0.00 H new HETATM 0 HA CY3 A 8 27.970 18.184 20.736 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.055 19.492 18.773 1.00 0.00 H new TER 118 CY3 A 8