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+ -118:sc= 0.213 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.83 K(o=0.83,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.283 15.211 15.992 1.00 0.00 N ATOM 2 CA GLY A 1 27.109 16.489 16.716 1.00 0.00 C ATOM 3 C GLY A 1 26.788 16.150 18.162 1.00 0.00 C ATOM 4 O GLY A 1 26.764 14.983 18.518 1.00 0.00 O ATOM 0 H1 GLY A 1 28.253 15.150 15.623 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.109 14.418 16.642 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.609 15.165 15.202 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.015 17.092 16.655 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.305 17.076 16.272 1.00 0.00 H new ATOM 10 N CYS A 2 26.549 17.166 18.944 1.00 0.00 N ATOM 11 CA CYS A 2 26.210 16.982 20.383 1.00 0.00 C ATOM 12 C CYS A 2 24.855 17.701 20.528 1.00 0.00 C ATOM 13 O CYS A 2 24.319 18.138 19.522 1.00 0.00 O ATOM 14 CB CYS A 2 27.344 17.630 21.214 1.00 0.00 C ATOM 15 SG CYS A 2 28.058 16.658 22.558 1.00 0.00 S ATOM 0 H CYS A 2 26.575 18.139 18.638 1.00 0.00 H new ATOM 0 HA CYS A 2 26.128 15.951 20.726 1.00 0.00 H new ATOM 0 HB2 CYS A 2 28.149 17.900 20.530 1.00 0.00 H new ATOM 0 HB3 CYS A 2 26.961 18.558 21.638 1.00 0.00 H new HETATM 20 N HYP A 3 24.312 17.817 21.708 1.00 0.00 N HETATM 21 CA HYP A 3 22.940 18.353 21.871 1.00 0.00 C HETATM 22 C HYP A 3 22.840 19.761 21.264 1.00 0.00 C HETATM 23 O HYP A 3 23.205 20.756 21.865 1.00 0.00 O HETATM 24 CB HYP A 3 22.673 18.293 23.386 1.00 0.00 C HETATM 25 CG HYP A 3 23.774 17.352 23.958 1.00 0.00 C HETATM 26 CD HYP A 3 24.966 17.449 22.992 1.00 0.00 C HETATM 27 OD1 HYP A 3 23.243 16.052 23.737 1.00 0.00 O HETATM 0 HD23 HYP A 3 25.505 16.505 22.917 1.00 0.00 H new HETATM 0 HD22 HYP A 3 25.686 18.202 23.311 1.00 0.00 H new HETATM 0 HG HYP A 3 24.048 17.573 24.990 1.00 0.00 H new HETATM 0 HD1 HYP A 3 23.875 15.380 24.068 1.00 0.00 H new HETATM 0 HB3 HYP A 3 22.730 19.284 23.835 1.00 0.00 H new HETATM 0 HB2 HYP A 3 21.676 17.905 23.595 1.00 0.00 H new HETATM 0 HA HYP A 3 22.178 17.782 21.340 1.00 0.00 H new HETATM 35 N DTR A 4 22.348 19.803 20.062 1.00 0.00 N HETATM 36 CA DTR A 4 22.180 21.085 19.320 1.00 0.00 C HETATM 37 CB DTR A 4 20.941 20.996 18.375 1.00 0.00 C HETATM 38 CG DTR A 4 19.690 20.504 19.123 1.00 0.00 C HETATM 39 CD1 DTR A 4 19.059 19.319 18.885 1.00 0.00 C HETATM 40 NE1 DTR A 4 18.065 19.335 19.755 1.00 0.00 N HETATM 41 CE2 DTR A 4 17.963 20.392 20.544 1.00 0.00 C HETATM 42 CZ2 DTR A 4 17.136 20.851 21.564 1.00 0.00 C HETATM 43 CH2 DTR A 4 17.383 22.085 22.160 1.00 0.00 C HETATM 44 CZ3 DTR A 4 18.459 22.855 21.737 1.00 0.00 C HETATM 45 CE3 DTR A 4 19.285 22.392 20.716 1.00 0.00 C HETATM 46 CD2 DTR A 4 19.041 21.157 20.115 1.00 0.00 C HETATM 47 C DTR A 4 23.440 21.376 18.495 1.00 0.00 C HETATM 48 O DTR A 4 23.349 21.713 17.321 1.00 0.00 O HETATM 0 HZ3 DTR A 4 18.656 23.820 22.204 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 16.294 20.244 21.897 1.00 0.00 H new HETATM 0 HH2 DTR A 4 16.733 22.446 22.957 1.00 0.00 H new HETATM 0 HE3 DTR A 4 20.128 22.999 20.384 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.402 18.562 19.816 1.00 0.00 H new HETATM 0 HD1 DTR A 4 19.312 18.549 18.157 1.00 0.00 H new HETATM 0 HB3 DTR A 4 20.743 21.976 17.940 1.00 0.00 H new HETATM 0 HB2 DTR A 4 21.161 20.320 17.549 1.00 0.00 H new HETATM 0 HA DTR A 4 22.024 21.892 20.036 1.00 0.00 H new HETATM 0 H DTR A 4 21.696 19.035 19.907 1.00 0.00 H new ATOM 59 N GLN A 5 24.593 21.251 19.088 1.00 0.00 N ATOM 60 CA GLN A 5 25.861 21.531 18.334 1.00 0.00 C ATOM 61 C GLN A 5 26.968 20.515 18.611 1.00 0.00 C ATOM 62 O GLN A 5 26.861 19.780 19.561 1.00 0.00 O ATOM 63 CB GLN A 5 26.332 22.964 18.708 1.00 0.00 C ATOM 64 CG GLN A 5 25.192 23.995 18.451 1.00 0.00 C ATOM 65 CD GLN A 5 25.773 25.407 18.461 1.00 0.00 C ATOM 66 OE1 GLN A 5 26.560 25.751 19.317 1.00 0.00 O ATOM 67 NE2 GLN A 5 25.443 26.266 17.553 1.00 0.00 N ATOM 0 H GLN A 5 24.720 20.968 20.060 1.00 0.00 H new ATOM 0 HA GLN A 5 25.650 21.449 17.268 1.00 0.00 H new ATOM 0 HB2 GLN A 5 26.629 22.994 19.756 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.211 23.230 18.120 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.714 23.793 17.492 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.422 23.901 19.217 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.783 26.005 16.820 1.00 0.00 H new ATOM 0 HE22 GLN A 5 25.842 27.204 17.569 1.00 0.00 H new ATOM 76 N PRO A 6 28.001 20.475 17.795 1.00 0.00 N ATOM 77 CA PRO A 6 29.137 19.533 17.987 1.00 0.00 C ATOM 78 C PRO A 6 30.047 19.862 19.177 1.00 0.00 C ATOM 79 O PRO A 6 30.337 19.041 20.018 1.00 0.00 O ATOM 80 CB PRO A 6 29.929 19.576 16.690 1.00 0.00 C ATOM 81 CG PRO A 6 29.361 20.727 15.816 1.00 0.00 C ATOM 82 CD PRO A 6 28.179 21.337 16.583 1.00 0.00 C ATOM 0 HA PRO A 6 28.741 18.545 18.220 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.987 19.740 16.895 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.850 18.624 16.164 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.126 21.480 15.626 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.037 20.350 14.846 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.384 22.370 16.863 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.277 21.346 15.971 1.00 0.00 H new ATOM 90 N TRP A 7 30.475 21.086 19.160 1.00 0.00 N ATOM 91 CA TRP A 7 31.380 21.582 20.237 1.00 0.00 C ATOM 92 C TRP A 7 30.773 21.584 21.649 1.00 0.00 C ATOM 93 O TRP A 7 30.307 22.596 22.133 1.00 0.00 O ATOM 94 CB TRP A 7 31.863 23.016 19.845 1.00 0.00 C ATOM 95 CG TRP A 7 30.803 23.737 19.031 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.707 24.232 19.613 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.772 23.987 17.705 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.047 24.767 18.603 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.601 24.677 17.402 1.00 0.00 C ATOM 100 CE3 TRP A 7 31.671 23.674 16.691 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.329 25.054 16.092 1.00 0.00 C ATOM 102 CZ3 TRP A 7 31.402 24.052 15.379 1.00 0.00 C ATOM 103 CH2 TRP A 7 30.230 24.741 15.077 1.00 0.00 C ATOM 0 H TRP A 7 30.239 21.773 18.444 1.00 0.00 H new ATOM 0 HA TRP A 7 32.211 20.879 20.302 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.088 23.588 20.745 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.787 22.949 19.270 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.429 24.202 20.656 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.149 25.230 18.741 1.00 0.00 H new ATOM 0 HE3 TRP A 7 32.579 23.137 16.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.420 25.589 15.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 32.103 23.811 14.594 1.00 0.00 H new ATOM 0 HH2 TRP A 7 30.020 25.032 14.058 1.00 0.00 H new HETATM 114 N CY3 A 8 30.789 20.441 22.274 1.00 0.00 N HETATM 115 CA CY3 A 8 30.240 20.304 23.657 1.00 0.00 C HETATM 116 C CY3 A 8 31.475 20.116 24.534 1.00 0.00 C HETATM 117 O CY3 A 8 31.892 19.023 24.858 1.00 0.00 O HETATM 118 CB CY3 A 8 29.327 19.073 23.740 1.00 0.00 C HETATM 119 SG CY3 A 8 29.820 17.602 22.815 1.00 0.00 S HETATM 120 N1 CY3 A 8 32.108 21.158 24.946 1.00 0.00 N HETATM 0 HN12 CY3 A 8 32.936 21.053 25.533 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 31.782 22.089 24.686 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 29.234 18.794 24.790 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 28.334 19.367 23.399 1.00 0.00 H new HETATM 0 HA CY3 A 8 29.641 21.162 23.963 1.00 0.00 H new TER 127 CY3 A 8