USER MOD reduce.3.24.130724 H: found=0, std=0, add=50, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 49 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 Single : A 3 CYS SG : rot 19:sc= 0.205 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.185 8.782 -1.706 1.00 0.00 N ATOM 19 CA CYS A 2 8.603 10.129 -1.436 1.00 0.00 C ATOM 20 C CYS A 2 8.532 11.101 -2.668 1.00 0.00 C ATOM 21 O CYS A 2 8.801 10.741 -3.815 1.00 0.00 O ATOM 22 CB CYS A 2 9.473 10.679 -0.274 1.00 0.00 C ATOM 23 SG CYS A 2 11.237 10.587 -0.622 1.00 0.00 S ATOM 0 HA CYS A 2 7.546 10.047 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.199 11.716 -0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.256 10.117 0.634 1.00 0.00 H new ATOM 28 N CYS A 3 8.215 12.381 -2.423 1.00 0.00 N ATOM 29 CA CYS A 3 8.978 13.506 -3.026 1.00 0.00 C ATOM 30 C CYS A 3 9.642 14.364 -1.883 1.00 0.00 C ATOM 31 O CYS A 3 9.008 14.670 -0.865 1.00 0.00 O ATOM 32 CB CYS A 3 8.034 14.288 -3.956 1.00 0.00 C ATOM 33 SG CYS A 3 6.818 15.252 -3.038 1.00 0.00 S ATOM 0 H CYS A 3 7.446 12.671 -1.819 1.00 0.00 H new ATOM 0 HA CYS A 3 9.806 13.158 -3.644 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.620 14.954 -4.589 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.519 13.591 -4.617 1.00 0.00 H new ATOM 0 HG CYS A 3 7.226 15.413 -1.814 1.00 0.00 H new ATOM 38 N GLY A 4 10.936 14.702 -2.009 1.00 0.00 N ATOM 39 CA GLY A 4 11.695 15.417 -0.933 1.00 0.00 C ATOM 40 C GLY A 4 12.120 14.617 0.330 1.00 0.00 C ATOM 41 O GLY A 4 11.783 15.000 1.449 1.00 0.00 O ATOM 0 H GLY A 4 11.491 14.498 -2.840 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.598 15.831 -1.383 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.088 16.260 -0.603 1.00 0.00 H new ATOM 45 N TYR A 5 12.860 13.515 0.152 1.00 0.00 N ATOM 46 CA TYR A 5 13.368 12.616 1.244 1.00 0.00 C ATOM 47 C TYR A 5 14.421 11.599 0.623 1.00 0.00 C ATOM 48 O TYR A 5 14.285 11.256 -0.558 1.00 0.00 O ATOM 49 CB TYR A 5 12.169 11.999 2.063 1.00 0.00 C ATOM 50 CG TYR A 5 12.291 10.671 2.851 1.00 0.00 C ATOM 51 CD1 TYR A 5 12.393 9.442 2.188 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.284 10.683 4.251 1.00 0.00 C ATOM 53 CE1 TYR A 5 12.470 8.252 2.907 1.00 0.00 C ATOM 54 CE2 TYR A 5 12.360 9.490 4.969 1.00 0.00 C ATOM 55 CZ TYR A 5 12.435 8.274 4.296 1.00 0.00 C ATOM 56 OH TYR A 5 12.525 7.108 5.011 1.00 0.00 O ATOM 0 H TYR A 5 13.140 13.198 -0.776 1.00 0.00 H new ATOM 0 HA TYR A 5 13.922 13.166 2.005 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.859 12.759 2.780 1.00 0.00 H new ATOM 0 HB3 TYR A 5 11.346 11.869 1.360 1.00 0.00 H new ATOM 0 HD1 TYR A 5 12.412 9.417 1.108 1.00 0.00 H new ATOM 0 HD2 TYR A 5 12.219 11.623 4.779 1.00 0.00 H new ATOM 0 HE1 TYR A 5 12.557 7.311 2.385 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.361 9.510 6.049 1.00 0.00 H new ATOM 0 HH TYR A 5 12.485 7.308 5.970 1.00 0.00 H new ATOM 66 N PRO A 6 15.472 11.096 1.347 1.00 0.00 N ATOM 67 CA PRO A 6 16.413 10.020 0.904 1.00 0.00 C ATOM 68 C PRO A 6 16.571 9.492 -0.561 1.00 0.00 C ATOM 69 O PRO A 6 17.535 9.858 -1.241 1.00 0.00 O ATOM 70 CB PRO A 6 16.149 8.972 1.992 1.00 0.00 C ATOM 71 CG PRO A 6 15.790 9.764 3.248 1.00 0.00 C ATOM 72 CD PRO A 6 15.608 11.217 2.813 1.00 0.00 C ATOM 0 HA PRO A 6 17.410 10.450 0.805 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.337 8.304 1.704 1.00 0.00 H new ATOM 0 HB3 PRO A 6 17.029 8.350 2.159 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.877 9.378 3.701 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.577 9.680 3.997 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.726 11.669 3.267 1.00 0.00 H new ATOM 0 HD3 PRO A 6 16.462 11.834 3.092 1.00 0.00 H new ATOM 80 N LEU A 7 15.672 8.625 -1.042 1.00 0.00 N ATOM 81 CA LEU A 7 15.721 8.061 -2.433 1.00 0.00 C ATOM 82 C LEU A 7 14.567 8.568 -3.377 1.00 0.00 C ATOM 83 O LEU A 7 13.998 7.808 -4.169 1.00 0.00 O ATOM 84 CB LEU A 7 15.805 6.510 -2.289 1.00 0.00 C ATOM 85 CG LEU A 7 17.120 5.943 -1.686 1.00 0.00 C ATOM 86 CD1 LEU A 7 16.913 4.507 -1.193 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.282 5.980 -2.693 1.00 0.00 C ATOM 0 H LEU A 7 14.883 8.283 -0.493 1.00 0.00 H new ATOM 0 HA LEU A 7 16.605 8.430 -2.954 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.973 6.179 -1.667 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.662 6.067 -3.275 1.00 0.00 H new ATOM 0 HG LEU A 7 17.384 6.583 -0.844 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.845 4.128 -0.774 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.139 4.494 -0.426 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.607 3.876 -2.028 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.180 5.574 -2.227 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.025 5.382 -3.568 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.466 7.010 -2.999 1.00 0.00 H new ATOM 99 N CYS A 8 14.249 9.875 -3.332 1.00 0.00 N ATOM 100 CA CYS A 8 13.279 10.526 -4.248 1.00 0.00 C ATOM 101 C CYS A 8 13.666 12.001 -4.586 1.00 0.00 C ATOM 102 O CYS A 8 14.286 12.712 -3.787 1.00 0.00 O ATOM 103 CB CYS A 8 11.877 10.457 -3.630 1.00 0.00 C ATOM 104 SG CYS A 8 11.743 11.598 -2.251 1.00 0.00 S ATOM 0 H CYS A 8 14.659 10.519 -2.655 1.00 0.00 H new ATOM 0 HA CYS A 8 13.294 9.984 -5.193 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.128 10.699 -4.384 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.672 9.442 -3.291 1.00 0.00 H new ATOM 109 N HIS A 9 13.237 12.483 -5.757 1.00 0.00 N ATOM 110 CA HIS A 9 13.450 13.888 -6.190 1.00 0.00 C ATOM 111 C HIS A 9 12.590 14.971 -5.436 1.00 0.00 C ATOM 112 O HIS A 9 11.533 14.641 -4.887 1.00 0.00 O ATOM 113 CB HIS A 9 13.283 13.946 -7.737 1.00 0.00 C ATOM 114 CG HIS A 9 11.879 13.792 -8.326 1.00 0.00 C ATOM 115 ND1 HIS A 9 11.178 12.595 -8.387 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.097 14.859 -8.793 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.988 13.077 -8.873 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.851 14.404 -9.173 1.00 0.00 N ATOM 0 H HIS A 9 12.731 11.918 -6.439 1.00 0.00 H new ATOM 0 HA HIS A 9 14.464 14.169 -5.906 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.683 14.901 -8.078 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.911 13.166 -8.168 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.423 15.887 -8.847 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.156 12.405 -9.019 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.057 14.911 -9.565 1.00 0.00 H new