USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 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+ -129:sc= 0.273 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.116 K(o=0.12,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.148 14.899 15.977 1.00 0.00 N ATOM 2 CA GLY A 1 27.219 16.248 16.607 1.00 0.00 C ATOM 3 C GLY A 1 26.893 16.041 18.089 1.00 0.00 C ATOM 4 O GLY A 1 27.019 14.928 18.552 1.00 0.00 O ATOM 0 H1 GLY A 1 28.016 14.724 15.432 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.052 14.175 16.717 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.326 14.855 15.342 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.210 16.685 16.483 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.509 16.933 16.143 1.00 0.00 H new ATOM 10 N CYS A 2 26.499 17.066 18.804 1.00 0.00 N ATOM 11 CA CYS A 2 26.160 16.873 20.264 1.00 0.00 C ATOM 12 C CYS A 2 24.764 17.508 20.456 1.00 0.00 C ATOM 13 O CYS A 2 24.175 17.909 19.457 1.00 0.00 O ATOM 14 CB CYS A 2 27.281 17.590 21.094 1.00 0.00 C ATOM 15 SG CYS A 2 28.177 16.598 22.319 1.00 0.00 S ATOM 0 H CYS A 2 26.396 18.018 18.454 1.00 0.00 H new ATOM 0 HA CYS A 2 26.123 15.834 20.590 1.00 0.00 H new ATOM 0 HB2 CYS A 2 28.009 17.998 20.394 1.00 0.00 H new ATOM 0 HB3 CYS A 2 26.828 18.435 21.612 1.00 0.00 H new HETATM 20 N HYP A 3 24.258 17.566 21.663 1.00 0.00 N HETATM 21 CA HYP A 3 22.998 18.289 21.899 1.00 0.00 C HETATM 22 C HYP A 3 23.045 19.756 21.390 1.00 0.00 C HETATM 23 O HYP A 3 23.632 20.642 21.988 1.00 0.00 O HETATM 24 CB HYP A 3 22.729 18.198 23.425 1.00 0.00 C HETATM 25 CG HYP A 3 23.895 17.372 24.045 1.00 0.00 C HETATM 26 CD HYP A 3 24.832 16.934 22.877 1.00 0.00 C HETATM 27 OD1 HYP A 3 23.330 16.192 24.632 1.00 0.00 O HETATM 0 HD23 HYP A 3 24.861 15.849 22.780 1.00 0.00 H new HETATM 0 HD22 HYP A 3 25.856 17.266 23.048 1.00 0.00 H new HETATM 0 HG HYP A 3 24.442 17.951 24.789 1.00 0.00 H new HETATM 0 HD1 HYP A 3 24.044 15.651 25.030 1.00 0.00 H new HETATM 0 HB3 HYP A 3 22.683 19.193 23.868 1.00 0.00 H new HETATM 0 HB2 HYP A 3 21.770 17.718 23.620 1.00 0.00 H new HETATM 0 HA HYP A 3 22.183 17.838 21.333 1.00 0.00 H new HETATM 35 N DTR A 4 22.424 19.980 20.264 1.00 0.00 N HETATM 36 CA DTR A 4 22.353 21.330 19.650 1.00 0.00 C HETATM 37 CB DTR A 4 21.005 21.475 18.903 1.00 0.00 C HETATM 38 CG DTR A 4 19.837 21.579 19.894 1.00 0.00 C HETATM 39 CD1 DTR A 4 18.908 20.608 20.103 1.00 0.00 C HETATM 40 NE1 DTR A 4 18.131 21.137 21.030 1.00 0.00 N HETATM 41 CE2 DTR A 4 18.439 22.346 21.467 1.00 0.00 C HETATM 42 CZ2 DTR A 4 17.962 23.277 22.382 1.00 0.00 C HETATM 43 CH2 DTR A 4 18.624 24.501 22.533 1.00 0.00 C HETATM 44 CZ3 DTR A 4 19.749 24.788 21.776 1.00 0.00 C HETATM 45 CE3 DTR A 4 20.228 23.854 20.861 1.00 0.00 C HETATM 46 CD2 DTR A 4 19.570 22.629 20.704 1.00 0.00 C HETATM 47 C DTR A 4 23.522 21.572 18.694 1.00 0.00 C HETATM 48 O DTR A 4 23.341 21.956 17.551 1.00 0.00 O HETATM 0 HZ3 DTR A 4 20.258 25.744 21.897 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 17.077 23.055 22.979 1.00 0.00 H new HETATM 0 HH2 DTR A 4 18.253 25.233 23.250 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.115 24.077 20.268 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.324 20.632 21.395 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.825 19.633 19.623 1.00 0.00 H new HETATM 0 HB3 DTR A 4 21.029 22.362 18.269 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.855 20.618 18.246 1.00 0.00 H new HETATM 0 HA DTR A 4 22.420 22.078 20.440 1.00 0.00 H new HETATM 0 H DTR A 4 21.649 19.327 20.150 1.00 0.00 H new ATOM 59 N GLN A 5 24.701 21.317 19.171 1.00 0.00 N ATOM 60 CA GLN A 5 25.915 21.549 18.314 1.00 0.00 C ATOM 61 C GLN A 5 27.023 20.510 18.449 1.00 0.00 C ATOM 62 O GLN A 5 26.886 19.624 19.248 1.00 0.00 O ATOM 63 CB GLN A 5 26.450 22.961 18.656 1.00 0.00 C ATOM 64 CG GLN A 5 25.345 23.975 19.054 1.00 0.00 C ATOM 65 CD GLN A 5 25.969 25.362 19.024 1.00 0.00 C ATOM 66 OE1 GLN A 5 26.382 25.910 20.031 1.00 0.00 O ATOM 67 NE2 GLN A 5 26.088 25.992 17.901 1.00 0.00 N ATOM 0 H GLN A 5 24.889 20.961 20.108 1.00 0.00 H new ATOM 0 HA GLN A 5 25.602 21.459 17.274 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.165 22.879 19.474 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.994 23.351 17.795 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.504 23.917 18.363 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.957 23.750 20.047 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.753 25.564 17.038 1.00 0.00 H new ATOM 0 HE22 GLN A 5 26.517 26.917 17.878 1.00 0.00 H new ATOM 76 N PRO A 6 28.075 20.589 17.650 1.00 0.00 N ATOM 77 CA PRO A 6 29.224 19.647 17.787 1.00 0.00 C ATOM 78 C PRO A 6 30.015 19.949 19.040 1.00 0.00 C ATOM 79 O PRO A 6 30.139 19.140 19.918 1.00 0.00 O ATOM 80 CB PRO A 6 30.064 19.820 16.521 1.00 0.00 C ATOM 81 CG PRO A 6 29.525 21.104 15.802 1.00 0.00 C ATOM 82 CD PRO A 6 28.259 21.555 16.547 1.00 0.00 C ATOM 0 HA PRO A 6 28.893 18.613 17.887 1.00 0.00 H new ATOM 0 HB2 PRO A 6 31.120 19.928 16.768 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.975 18.947 15.874 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.277 21.893 15.812 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.300 20.892 14.757 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.371 22.569 16.930 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.395 21.559 15.883 1.00 0.00 H new ATOM 90 N TRP A 7 30.549 21.124 19.096 1.00 0.00 N ATOM 91 CA TRP A 7 31.374 21.528 20.279 1.00 0.00 C ATOM 92 C TRP A 7 30.530 21.474 21.590 1.00 0.00 C ATOM 93 O TRP A 7 29.665 22.305 21.817 1.00 0.00 O ATOM 94 CB TRP A 7 31.932 22.996 20.002 1.00 0.00 C ATOM 95 CG TRP A 7 30.889 24.130 20.147 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.619 24.063 19.655 1.00 0.00 C ATOM 97 CD2 TRP A 7 31.032 25.336 20.765 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.068 25.214 20.004 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.829 26.053 20.670 1.00 0.00 C ATOM 100 CE3 TRP A 7 32.115 25.913 21.421 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.721 27.322 21.223 1.00 0.00 C ATOM 102 CZ3 TRP A 7 32.014 27.185 21.983 1.00 0.00 C ATOM 103 CH2 TRP A 7 30.818 27.884 21.881 1.00 0.00 C ATOM 0 H TRP A 7 30.456 21.837 18.373 1.00 0.00 H new ATOM 0 HA TRP A 7 32.206 20.837 20.417 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.756 23.191 20.688 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.343 23.028 18.993 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.165 23.252 19.104 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.101 25.439 19.768 1.00 0.00 H new ATOM 0 HE3 TRP A 7 33.045 25.369 21.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.794 27.871 21.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 32.859 27.623 22.493 1.00 0.00 H new ATOM 0 HH2 TRP A 7 30.735 28.870 22.314 1.00 0.00 H new HETATM 114 N CY3 A 8 30.782 20.487 22.387 1.00 0.00 N HETATM 115 CA CY3 A 8 30.046 20.331 23.654 1.00 0.00 C HETATM 116 C CY3 A 8 31.075 20.538 24.777 1.00 0.00 C HETATM 117 O CY3 A 8 32.179 20.037 24.750 1.00 0.00 O HETATM 118 CB CY3 A 8 29.388 18.909 23.762 1.00 0.00 C HETATM 119 SG CY3 A 8 29.874 17.656 22.551 1.00 0.00 S HETATM 120 N1 CY3 A 8 30.732 21.262 25.804 1.00 0.00 N HETATM 0 HN12 CY3 A 8 31.395 21.416 26.564 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 29.800 21.675 25.848 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 29.604 18.515 24.755 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 28.307 19.035 23.697 1.00 0.00 H new HETATM 0 HA CY3 A 8 29.232 21.053 23.720 1.00 0.00 H new TER 127 CY3 A 8