USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 59 hydrogens (0 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 Set 1.1: A 1 VAL N :NH3+ 143:sc= 0 (180deg=-1.12) USER MOD Set 1.2: A 9 HIS : no HD1:sc= -0.183 X(o=-0.18,f=-0.0054) USER MOD Single : A 3 CYS SG : rot -46:sc= -0.0176 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 13.430 9.625 -6.079 1.00 0.00 N ATOM 2 CA VAL A 1 12.803 8.792 -5.010 1.00 0.00 C ATOM 3 C VAL A 1 11.586 9.533 -4.347 1.00 0.00 C ATOM 4 O VAL A 1 10.438 9.118 -4.525 1.00 0.00 O ATOM 5 CB VAL A 1 13.908 8.176 -4.063 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.366 7.505 -2.784 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.748 7.092 -4.773 1.00 0.00 C ATOM 0 H1 VAL A 1 14.461 9.490 -6.064 1.00 0.00 H new ATOM 0 H2 VAL A 1 13.057 9.338 -7.006 1.00 0.00 H new ATOM 0 H3 VAL A 1 13.209 10.628 -5.912 1.00 0.00 H new ATOM 0 HA VAL A 1 12.326 7.907 -5.432 1.00 0.00 H new ATOM 0 HB VAL A 1 14.501 9.050 -3.794 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.198 7.112 -2.199 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.820 8.239 -2.192 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.697 6.689 -3.057 1.00 0.00 H new ATOM 0 HG21 VAL A 1 15.494 6.699 -4.082 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.095 6.283 -5.101 1.00 0.00 H new ATOM 0 HG23 VAL A 1 15.249 7.528 -5.637 1.00 0.00 H new ATOM 18 N CYS A 2 11.823 10.574 -3.534 1.00 0.00 N ATOM 19 CA CYS A 2 10.813 11.135 -2.587 1.00 0.00 C ATOM 20 C CYS A 2 10.944 12.688 -2.341 1.00 0.00 C ATOM 21 O CYS A 2 11.404 13.434 -3.211 1.00 0.00 O ATOM 22 CB CYS A 2 10.971 10.271 -1.305 1.00 0.00 C ATOM 23 SG CYS A 2 12.499 10.644 -0.407 1.00 0.00 S ATOM 0 H CYS A 2 12.719 11.061 -3.505 1.00 0.00 H new ATOM 0 HA CYS A 2 9.804 11.073 -2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.117 10.439 -0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.961 9.216 -1.578 1.00 0.00 H new ATOM 28 N CYS A 3 10.584 13.173 -1.136 1.00 0.00 N ATOM 29 CA CYS A 3 11.011 14.496 -0.606 1.00 0.00 C ATOM 30 C CYS A 3 11.725 14.379 0.798 1.00 0.00 C ATOM 31 O CYS A 3 11.207 14.842 1.821 1.00 0.00 O ATOM 32 CB CYS A 3 9.731 15.360 -0.619 1.00 0.00 C ATOM 33 SG CYS A 3 10.017 16.978 0.109 1.00 0.00 S ATOM 0 H CYS A 3 9.983 12.657 -0.493 1.00 0.00 H new ATOM 0 HA CYS A 3 11.783 14.966 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.382 15.479 -1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.940 14.848 -0.070 1.00 0.00 H new ATOM 0 HG CYS A 3 10.678 16.843 1.220 1.00 0.00 H new ATOM 38 N GLY A 4 12.916 13.750 0.860 1.00 0.00 N ATOM 39 CA GLY A 4 13.709 13.621 2.129 1.00 0.00 C ATOM 40 C GLY A 4 14.609 12.375 2.281 1.00 0.00 C ATOM 41 O GLY A 4 14.413 11.572 3.196 1.00 0.00 O ATOM 0 H GLY A 4 13.362 13.318 0.051 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.339 14.505 2.224 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.011 13.636 2.966 1.00 0.00 H new ATOM 45 N TYR A 5 15.590 12.208 1.385 1.00 0.00 N ATOM 46 CA TYR A 5 16.508 11.028 1.323 1.00 0.00 C ATOM 47 C TYR A 5 17.639 11.306 0.244 1.00 0.00 C ATOM 48 O TYR A 5 17.393 12.060 -0.705 1.00 0.00 O ATOM 49 CB TYR A 5 15.669 9.711 1.134 1.00 0.00 C ATOM 50 CG TYR A 5 16.299 8.427 0.574 1.00 0.00 C ATOM 51 CD1 TYR A 5 16.417 8.219 -0.807 1.00 0.00 C ATOM 52 CD2 TYR A 5 16.751 7.441 1.454 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.958 7.027 -1.289 1.00 0.00 C ATOM 54 CE2 TYR A 5 17.313 6.266 0.965 1.00 0.00 C ATOM 55 CZ TYR A 5 17.400 6.054 -0.404 1.00 0.00 C ATOM 56 OH TYR A 5 17.936 4.891 -0.878 1.00 0.00 O ATOM 0 H TYR A 5 15.785 12.897 0.659 1.00 0.00 H new ATOM 0 HA TYR A 5 17.044 10.872 2.259 1.00 0.00 H new ATOM 0 HB2 TYR A 5 15.252 9.459 2.109 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.831 9.961 0.484 1.00 0.00 H new ATOM 0 HD1 TYR A 5 16.089 8.982 -1.498 1.00 0.00 H new ATOM 0 HD2 TYR A 5 16.664 7.592 2.520 1.00 0.00 H new ATOM 0 HE1 TYR A 5 17.033 6.861 -2.354 1.00 0.00 H new ATOM 0 HE2 TYR A 5 17.682 5.518 1.651 1.00 0.00 H new ATOM 0 HH TYR A 5 18.196 4.320 -0.125 1.00 0.00 H new ATOM 66 N PRO A 6 18.875 10.722 0.303 1.00 0.00 N ATOM 67 CA PRO A 6 19.931 10.844 -0.755 1.00 0.00 C ATOM 68 C PRO A 6 19.573 10.953 -2.274 1.00 0.00 C ATOM 69 O PRO A 6 20.006 11.888 -2.950 1.00 0.00 O ATOM 70 CB PRO A 6 20.806 9.605 -0.435 1.00 0.00 C ATOM 71 CG PRO A 6 19.970 8.725 0.480 1.00 0.00 C ATOM 72 CD PRO A 6 19.300 9.776 1.349 1.00 0.00 C ATOM 0 HA PRO A 6 20.381 11.834 -0.683 1.00 0.00 H new ATOM 0 HB2 PRO A 6 21.077 9.073 -1.347 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.736 9.900 0.051 1.00 0.00 H new ATOM 0 HG2 PRO A 6 19.248 8.123 -0.072 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.581 8.035 1.062 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.461 9.376 1.918 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.986 10.226 2.067 1.00 0.00 H new ATOM 80 N LEU A 7 18.803 10.002 -2.811 1.00 0.00 N ATOM 81 CA LEU A 7 18.330 10.016 -4.231 1.00 0.00 C ATOM 82 C LEU A 7 17.074 10.921 -4.534 1.00 0.00 C ATOM 83 O LEU A 7 16.721 11.100 -5.703 1.00 0.00 O ATOM 84 CB LEU A 7 18.003 8.552 -4.634 1.00 0.00 C ATOM 85 CG LEU A 7 19.132 7.505 -4.832 1.00 0.00 C ATOM 86 CD1 LEU A 7 20.079 7.290 -3.643 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.485 6.154 -5.167 1.00 0.00 C ATOM 0 H LEU A 7 18.480 9.190 -2.285 1.00 0.00 H new ATOM 0 HA LEU A 7 19.138 10.459 -4.813 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.329 8.155 -3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.441 8.596 -5.567 1.00 0.00 H new ATOM 0 HG LEU A 7 19.754 7.909 -5.631 1.00 0.00 H new ATOM 0 HD11 LEU A 7 20.823 6.537 -3.902 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.580 8.228 -3.403 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.507 6.953 -2.779 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.263 5.404 -5.310 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.833 5.850 -4.348 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.899 6.248 -6.081 1.00 0.00 H new ATOM 99 N CYS A 8 16.371 11.451 -3.519 1.00 0.00 N ATOM 100 CA CYS A 8 15.054 12.107 -3.676 1.00 0.00 C ATOM 101 C CYS A 8 15.049 13.448 -4.473 1.00 0.00 C ATOM 102 O CYS A 8 15.937 14.293 -4.332 1.00 0.00 O ATOM 103 CB CYS A 8 14.502 12.235 -2.250 1.00 0.00 C ATOM 104 SG CYS A 8 14.107 10.602 -1.610 1.00 0.00 S ATOM 0 H CYS A 8 16.702 11.438 -2.554 1.00 0.00 H new ATOM 0 HA CYS A 8 14.413 11.499 -4.314 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.236 12.721 -1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.611 12.863 -2.249 1.00 0.00 H new ATOM 109 N HIS A 9 14.036 13.617 -5.329 1.00 0.00 N ATOM 110 CA HIS A 9 13.880 14.822 -6.187 1.00 0.00 C ATOM 111 C HIS A 9 13.403 16.123 -5.434 1.00 0.00 C ATOM 112 O HIS A 9 12.773 16.003 -4.375 1.00 0.00 O ATOM 113 CB HIS A 9 12.977 14.436 -7.398 1.00 0.00 C ATOM 114 CG HIS A 9 11.522 14.042 -7.125 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.473 14.934 -7.254 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.060 12.785 -6.695 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.441 14.116 -6.869 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.690 12.817 -6.518 1.00 0.00 N ATOM 0 H HIS A 9 13.294 12.928 -5.455 1.00 0.00 H new ATOM 0 HA HIS A 9 14.868 15.118 -6.540 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.969 15.280 -8.088 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.454 13.605 -7.917 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.685 11.920 -6.528 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.431 14.498 -6.843 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.049 12.084 -6.214 1.00 0.00 H new