USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 4 SER OG : rot 180:sc= 0.00649 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -4.116 0.928 -4.553 1.00 0.00 N ATOM 11 CA CYS A 2 -3.150 0.162 -5.309 1.00 0.00 C ATOM 12 C CYS A 2 -2.389 -0.763 -4.371 1.00 0.00 C ATOM 13 O CYS A 2 -2.679 -1.957 -4.290 1.00 0.00 O ATOM 14 CB CYS A 2 -2.199 1.103 -6.065 1.00 0.00 C ATOM 15 SG CYS A 2 -1.297 2.327 -5.040 1.00 0.00 S ATOM 0 HA CYS A 2 -3.666 -0.449 -6.050 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.468 0.496 -6.599 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.775 1.642 -6.817 1.00 0.00 H new ATOM 20 N CYS A 3 -1.448 -0.199 -3.637 1.00 0.00 N ATOM 21 CA CYS A 3 -0.665 -0.957 -2.672 1.00 0.00 C ATOM 22 C CYS A 3 -1.438 -1.129 -1.377 1.00 0.00 C ATOM 23 O CYS A 3 -0.948 -0.821 -0.292 1.00 0.00 O ATOM 24 CB CYS A 3 0.675 -0.277 -2.401 1.00 0.00 C ATOM 25 SG CYS A 3 1.866 -0.409 -3.770 1.00 0.00 S ATOM 0 H CYS A 3 -1.204 0.790 -3.690 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.469 -1.942 -3.097 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.499 0.777 -2.188 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.117 -0.714 -1.506 1.00 0.00 H new ATOM 30 N SER A 4 -2.647 -1.634 -1.514 1.00 0.00 N ATOM 31 CA SER A 4 -3.521 -1.876 -0.381 1.00 0.00 C ATOM 32 C SER A 4 -2.988 -3.053 0.425 1.00 0.00 C ATOM 33 O SER A 4 -3.246 -3.190 1.620 1.00 0.00 O ATOM 34 CB SER A 4 -4.932 -2.173 -0.883 1.00 0.00 C ATOM 35 OG SER A 4 -5.281 -1.319 -1.965 1.00 0.00 O ATOM 0 H SER A 4 -3.053 -1.889 -2.414 1.00 0.00 H new ATOM 0 HA SER A 4 -3.552 -0.994 0.258 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.996 -3.213 -1.202 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.646 -2.044 -0.069 1.00 0.00 H new ATOM 0 HG SER A 4 -6.188 -1.531 -2.269 1.00 0.00 H new ATOM 41 N THR A 5 -2.248 -3.903 -0.263 1.00 0.00 N ATOM 42 CA THR A 5 -1.661 -5.084 0.331 1.00 0.00 C ATOM 43 C THR A 5 -0.133 -4.996 0.297 1.00 0.00 C ATOM 44 O THR A 5 0.452 -4.672 -0.738 1.00 0.00 O ATOM 45 CB THR A 5 -2.142 -6.333 -0.431 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.575 -6.371 -0.417 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.588 -7.613 0.179 1.00 0.00 C ATOM 0 H THR A 5 -2.038 -3.790 -1.255 1.00 0.00 H new ATOM 0 HA THR A 5 -1.975 -5.155 1.372 1.00 0.00 H new ATOM 0 HB THR A 5 -1.776 -6.269 -1.456 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.886 -7.164 -0.902 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.950 -8.472 -0.386 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.499 -7.590 0.146 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.918 -7.695 1.215 1.00 0.00 H new ATOM 55 N PRO A 6 0.528 -5.269 1.434 1.00 0.00 N ATOM 56 CA PRO A 6 1.992 -5.222 1.543 1.00 0.00 C ATOM 57 C PRO A 6 2.668 -6.312 0.706 1.00 0.00 C ATOM 58 O PRO A 6 2.015 -7.257 0.265 1.00 0.00 O ATOM 59 CB PRO A 6 2.256 -5.455 3.040 1.00 0.00 C ATOM 60 CG PRO A 6 0.943 -5.247 3.714 1.00 0.00 C ATOM 61 CD PRO A 6 -0.099 -5.640 2.710 1.00 0.00 C ATOM 0 HA PRO A 6 2.396 -4.280 1.172 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.634 -6.461 3.220 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.006 -4.760 3.419 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.866 -5.855 4.616 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.820 -4.208 4.018 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.325 -6.705 2.756 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -1.037 -5.108 2.870 1.00 0.00 H new ATOM 69 N PRO A 7 3.987 -6.195 0.470 1.00 0.00 N ATOM 70 CA PRO A 7 4.811 -5.105 0.963 1.00 0.00 C ATOM 71 C PRO A 7 5.018 -3.982 -0.058 1.00 0.00 C ATOM 72 O PRO A 7 5.586 -4.194 -1.128 1.00 0.00 O ATOM 73 CB PRO A 7 6.136 -5.816 1.248 1.00 0.00 C ATOM 74 CG PRO A 7 6.166 -7.010 0.330 1.00 0.00 C ATOM 75 CD PRO A 7 4.797 -7.137 -0.301 1.00 0.00 C ATOM 0 HA PRO A 7 4.359 -4.602 1.818 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.983 -5.156 1.059 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.198 -6.123 2.292 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.931 -6.884 -0.437 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.417 -7.914 0.885 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.816 -6.879 -1.360 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.412 -8.154 -0.227 1.00 0.00 H new ATOM 83 N CYS A 8 4.568 -2.786 0.285 1.00 0.00 N ATOM 84 CA CYS A 8 4.715 -1.638 -0.583 1.00 0.00 C ATOM 85 C CYS A 8 5.028 -0.402 0.226 1.00 0.00 C ATOM 86 O CYS A 8 4.815 -0.359 1.436 1.00 0.00 O ATOM 87 CB CYS A 8 3.448 -1.404 -1.371 1.00 0.00 C ATOM 88 SG CYS A 8 3.666 -0.333 -2.835 1.00 0.00 S ATOM 0 H CYS A 8 4.095 -2.588 1.167 1.00 0.00 H new ATOM 0 HA CYS A 8 5.536 -1.840 -1.271 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.051 -2.366 -1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.702 -0.956 -0.714 1.00 0.00 H new ATOM 93 N ALA A 9 5.519 0.599 -0.465 1.00 0.00 N ATOM 94 CA ALA A 9 5.861 1.868 0.150 1.00 0.00 C ATOM 95 C ALA A 9 4.612 2.716 0.325 1.00 0.00 C ATOM 96 O ALA A 9 4.468 3.453 1.300 1.00 0.00 O ATOM 97 CB ALA A 9 6.893 2.605 -0.689 1.00 0.00 C ATOM 0 H ALA A 9 5.694 0.561 -1.469 1.00 0.00 H new ATOM 0 HA ALA A 9 6.293 1.676 1.132 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.138 3.555 -0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.794 1.998 -0.773 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.487 2.792 -1.683 1.00 0.00 H new ATOM 103 N VAL A 10 3.706 2.606 -0.637 1.00 0.00 N ATOM 104 CA VAL A 10 2.465 3.368 -0.602 1.00 0.00 C ATOM 105 C VAL A 10 1.312 2.515 -0.095 1.00 0.00 C ATOM 106 O VAL A 10 0.293 2.371 -0.771 1.00 0.00 O ATOM 107 CB VAL A 10 2.085 3.928 -1.986 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.210 5.165 -1.844 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.323 4.229 -2.821 1.00 0.00 C ATOM 0 H VAL A 10 3.807 1.998 -1.450 1.00 0.00 H new ATOM 0 HA VAL A 10 2.641 4.201 0.079 1.00 0.00 H new ATOM 0 HB VAL A 10 1.512 3.163 -2.510 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.953 5.544 -2.833 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.298 4.906 -1.307 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.752 5.932 -1.290 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.020 4.623 -3.791 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.939 4.967 -2.306 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.897 3.313 -2.964 1.00 0.00 H new ATOM 119 N LEU A 11 1.469 1.952 1.097 1.00 0.00 N ATOM 120 CA LEU A 11 0.425 1.125 1.690 1.00 0.00 C ATOM 121 C LEU A 11 -0.839 1.948 1.902 1.00 0.00 C ATOM 122 O LEU A 11 -1.948 1.422 1.952 1.00 0.00 O ATOM 123 CB LEU A 11 0.897 0.531 3.021 1.00 0.00 C ATOM 124 CG LEU A 11 2.024 -0.495 2.910 1.00 0.00 C ATOM 125 CD1 LEU A 11 2.445 -0.975 4.289 1.00 0.00 C ATOM 126 CD2 LEU A 11 1.591 -1.668 2.045 1.00 0.00 C ATOM 0 H LEU A 11 2.306 2.052 1.671 1.00 0.00 H new ATOM 0 HA LEU A 11 0.204 0.306 1.006 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.229 1.344 3.666 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.046 0.061 3.513 1.00 0.00 H new ATOM 0 HG LEU A 11 2.881 -0.016 2.437 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.248 -1.705 4.191 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.795 -0.127 4.878 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.594 -1.437 4.789 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.405 -2.389 1.976 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.719 -2.146 2.491 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.338 -1.310 1.047 1.00 0.00 H new ATOM 138 N TYR A 12 -0.650 3.254 2.002 1.00 0.00 N ATOM 139 CA TYR A 12 -1.748 4.187 2.188 1.00 0.00 C ATOM 140 C TYR A 12 -2.207 4.737 0.847 1.00 0.00 C ATOM 141 O TYR A 12 -2.321 5.945 0.650 1.00 0.00 O ATOM 142 CB TYR A 12 -1.326 5.315 3.137 1.00 0.00 C ATOM 143 CG TYR A 12 0.128 5.728 2.991 1.00 0.00 C ATOM 144 CD1 TYR A 12 0.624 6.217 1.788 1.00 0.00 C ATOM 145 CD2 TYR A 12 1.006 5.619 4.063 1.00 0.00 C ATOM 146 CE1 TYR A 12 1.948 6.585 1.656 1.00 0.00 C ATOM 147 CE2 TYR A 12 2.334 5.984 3.938 1.00 0.00 C ATOM 148 CZ TYR A 12 2.799 6.466 2.734 1.00 0.00 C ATOM 149 OH TYR A 12 4.119 6.825 2.605 1.00 0.00 O ATOM 0 H TYR A 12 0.268 3.696 1.956 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.590 3.662 2.639 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.960 6.183 2.959 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.502 4.997 4.165 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.039 6.311 0.941 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.645 5.243 5.009 1.00 0.00 H new ATOM 0 HE1 TYR A 12 2.315 6.964 0.714 1.00 0.00 H new ATOM 0 HE2 TYR A 12 3.004 5.892 4.780 1.00 0.00 H new ATOM 0 HH TYR A 12 4.582 6.681 3.457 1.00 0.00 H new ATOM 159 N CYS A 13 -2.456 3.825 -0.070 1.00 0.00 N ATOM 160 CA CYS A 13 -2.893 4.174 -1.412 1.00 0.00 C ATOM 161 C CYS A 13 -4.393 4.459 -1.437 1.00 0.00 C ATOM 162 O CYS A 13 -5.180 3.673 -1.972 1.00 0.00 O ATOM 163 CB CYS A 13 -2.545 3.039 -2.376 1.00 0.00 C ATOM 164 SG CYS A 13 -2.727 3.455 -4.142 1.00 0.00 S ATOM 0 H CYS A 13 -2.362 2.822 0.090 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.376 5.080 -1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.516 2.729 -2.194 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.180 2.182 -2.151 1.00 0.00 H new