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 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.207 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 1.837 4.656 1.684 1.00 0.00 N ATOM 11 CA CYS A 2 0.885 3.549 1.637 1.00 0.00 C ATOM 12 C CYS A 2 0.425 3.246 0.214 1.00 0.00 C ATOM 13 O CYS A 2 -0.353 2.323 -0.002 1.00 0.00 O ATOM 14 CB CYS A 2 -0.320 3.841 2.527 1.00 0.00 C ATOM 15 SG CYS A 2 -0.495 2.679 3.916 1.00 0.00 S ATOM 0 HA CYS A 2 1.402 2.665 2.011 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.235 4.854 2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.225 3.809 1.921 1.00 0.00 H new ATOM 20 N CYS A 3 0.964 3.964 -0.763 1.00 0.00 N ATOM 21 CA CYS A 3 0.661 3.676 -2.161 1.00 0.00 C ATOM 22 C CYS A 3 1.832 2.954 -2.816 1.00 0.00 C ATOM 23 O CYS A 3 1.779 2.600 -3.995 1.00 0.00 O ATOM 24 CB CYS A 3 0.342 4.958 -2.931 1.00 0.00 C ATOM 25 SG CYS A 3 -1.098 5.871 -2.291 1.00 0.00 S ATOM 0 H CYS A 3 1.607 4.742 -0.617 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.218 3.032 -2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.214 5.611 -2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.164 4.706 -3.976 1.00 0.00 H new ATOM 30 N SER A 4 2.904 2.764 -2.056 1.00 0.00 N ATOM 31 CA SER A 4 4.093 2.116 -2.581 1.00 0.00 C ATOM 32 C SER A 4 4.422 0.837 -1.816 1.00 0.00 C ATOM 33 O SER A 4 5.098 -0.046 -2.344 1.00 0.00 O ATOM 34 CB SER A 4 5.281 3.077 -2.537 1.00 0.00 C ATOM 35 OG SER A 4 5.412 3.674 -1.256 1.00 0.00 O ATOM 0 H SER A 4 2.972 3.049 -1.079 1.00 0.00 H new ATOM 0 HA SER A 4 3.891 1.841 -3.616 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.196 2.540 -2.786 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.152 3.853 -3.291 1.00 0.00 H new ATOM 0 HG SER A 4 6.180 4.282 -1.256 1.00 0.00 H new ATOM 41 N THR A 5 3.946 0.723 -0.582 1.00 0.00 N ATOM 42 CA THR A 5 4.220 -0.462 0.215 1.00 0.00 C ATOM 43 C THR A 5 3.049 -1.445 0.127 1.00 0.00 C ATOM 44 O THR A 5 1.886 -1.065 0.286 1.00 0.00 O ATOM 45 CB THR A 5 4.527 -0.073 1.669 1.00 0.00 C ATOM 46 OG1 THR A 5 4.936 -1.204 2.418 1.00 0.00 O ATOM 47 CG2 THR A 5 3.363 0.561 2.397 1.00 0.00 C ATOM 0 H THR A 5 3.375 1.429 -0.117 1.00 0.00 H new ATOM 0 HA THR A 5 5.103 -0.961 -0.185 1.00 0.00 H new ATOM 0 HB THR A 5 5.324 0.667 1.595 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.128 -0.934 3.340 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.661 0.806 3.416 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.062 1.471 1.878 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.526 -0.137 2.422 1.00 0.00 H new ATOM 55 N PRO A 6 3.350 -2.707 -0.236 1.00 0.00 N ATOM 56 CA PRO A 6 2.333 -3.750 -0.466 1.00 0.00 C ATOM 57 C PRO A 6 1.293 -3.914 0.662 1.00 0.00 C ATOM 58 O PRO A 6 0.117 -4.119 0.365 1.00 0.00 O ATOM 59 CB PRO A 6 3.165 -5.022 -0.619 1.00 0.00 C ATOM 60 CG PRO A 6 4.471 -4.552 -1.156 1.00 0.00 C ATOM 61 CD PRO A 6 4.710 -3.193 -0.553 1.00 0.00 C ATOM 0 HA PRO A 6 1.718 -3.496 -1.329 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.289 -5.532 0.336 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.688 -5.729 -1.298 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.272 -5.242 -0.890 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.447 -4.496 -2.244 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.332 -3.255 0.340 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.220 -2.529 -1.251 1.00 0.00 H new ATOM 69 N PRO A 7 1.700 -3.944 1.960 1.00 0.00 N ATOM 70 CA PRO A 7 0.779 -4.194 3.081 1.00 0.00 C ATOM 71 C PRO A 7 -0.507 -3.364 3.043 1.00 0.00 C ATOM 72 O PRO A 7 -1.533 -3.793 3.570 1.00 0.00 O ATOM 73 CB PRO A 7 1.598 -3.827 4.327 1.00 0.00 C ATOM 74 CG PRO A 7 2.906 -3.302 3.831 1.00 0.00 C ATOM 75 CD PRO A 7 3.080 -3.846 2.447 1.00 0.00 C ATOM 0 HA PRO A 7 0.432 -5.227 3.054 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.080 -3.077 4.925 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.746 -4.698 4.965 1.00 0.00 H new ATOM 0 HG2 PRO A 7 2.910 -2.212 3.824 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.723 -3.619 4.479 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.682 -3.184 1.825 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.576 -4.816 2.453 1.00 0.00 H new ATOM 83 N CYS A 8 -0.458 -2.169 2.468 1.00 0.00 N ATOM 84 CA CYS A 8 -1.642 -1.317 2.448 1.00 0.00 C ATOM 85 C CYS A 8 -1.989 -0.823 1.051 1.00 0.00 C ATOM 86 O CYS A 8 -3.123 -0.412 0.801 1.00 0.00 O ATOM 87 CB CYS A 8 -1.471 -0.134 3.401 1.00 0.00 C ATOM 88 SG CYS A 8 -0.003 0.893 3.086 1.00 0.00 S ATOM 0 H CYS A 8 0.368 -1.774 2.019 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.475 -1.934 2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.358 0.496 3.338 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.420 -0.512 4.422 1.00 0.00 H new ATOM 93 N ALA A 9 -1.039 -0.884 0.128 1.00 0.00 N ATOM 94 CA ALA A 9 -1.295 -0.438 -1.237 1.00 0.00 C ATOM 95 C ALA A 9 -2.225 -1.395 -1.966 1.00 0.00 C ATOM 96 O ALA A 9 -2.870 -1.022 -2.944 1.00 0.00 O ATOM 97 CB ALA A 9 -0.001 -0.281 -2.004 1.00 0.00 C ATOM 0 H ALA A 9 -0.095 -1.233 0.295 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.785 0.534 -1.178 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.218 0.052 -3.019 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.630 0.456 -1.507 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.519 -1.238 -2.040 1.00 0.00 H new ATOM 103 N VAL A 10 -2.343 -2.608 -1.444 1.00 0.00 N ATOM 104 CA VAL A 10 -3.245 -3.595 -2.015 1.00 0.00 C ATOM 105 C VAL A 10 -4.696 -3.210 -1.749 1.00 0.00 C ATOM 106 O VAL A 10 -5.550 -3.357 -2.627 1.00 0.00 O ATOM 107 CB VAL A 10 -2.953 -5.007 -1.464 1.00 0.00 C ATOM 108 CG1 VAL A 10 -3.997 -6.011 -1.926 1.00 0.00 C ATOM 109 CG2 VAL A 10 -1.564 -5.457 -1.888 1.00 0.00 C ATOM 0 H VAL A 10 -1.825 -2.931 -0.627 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.079 -3.614 -3.092 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.997 -4.959 -0.376 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.761 -6.995 -1.520 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.981 -5.700 -1.575 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.999 -6.059 -3.015 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.369 -6.454 -1.494 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.505 -5.479 -2.976 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.821 -4.761 -1.498 1.00 0.00 H new ATOM 119 N LEU A 11 -4.949 -2.628 -0.579 1.00 0.00 N ATOM 120 CA LEU A 11 -6.277 -2.122 -0.248 1.00 0.00 C ATOM 121 C LEU A 11 -6.713 -1.098 -1.277 1.00 0.00 C ATOM 122 O LEU A 11 -7.612 -1.337 -2.083 1.00 0.00 O ATOM 123 CB LEU A 11 -6.275 -1.460 1.124 1.00 0.00 C ATOM 124 CG LEU A 11 -5.864 -2.387 2.241 1.00 0.00 C ATOM 125 CD1 LEU A 11 -5.473 -1.602 3.482 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.976 -3.371 2.565 1.00 0.00 C ATOM 0 H LEU A 11 -4.252 -2.496 0.154 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.967 -2.966 -0.242 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.599 -0.605 1.105 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.272 -1.073 1.333 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.994 -2.950 1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.181 -2.293 4.273 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.636 -0.944 3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.321 -1.005 3.817 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.656 -4.029 3.373 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.867 -2.824 2.873 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.204 -3.967 1.681 1.00 0.00 H new ATOM 138 N TYR A 12 -6.018 0.028 -1.229 1.00 0.00 N ATOM 139 CA TYR A 12 -6.225 1.175 -2.101 1.00 0.00 C ATOM 140 C TYR A 12 -5.408 2.312 -1.512 1.00 0.00 C ATOM 141 O TYR A 12 -5.964 3.307 -1.037 1.00 0.00 O ATOM 142 CB TYR A 12 -7.713 1.559 -2.172 1.00 0.00 C ATOM 143 CG TYR A 12 -8.017 2.671 -3.147 1.00 0.00 C ATOM 144 CD1 TYR A 12 -7.538 2.633 -4.448 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.776 3.764 -2.758 1.00 0.00 C ATOM 146 CE1 TYR A 12 -7.814 3.652 -5.336 1.00 0.00 C ATOM 147 CE2 TYR A 12 -9.056 4.786 -3.637 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.570 4.730 -4.924 1.00 0.00 C ATOM 149 OH TYR A 12 -8.842 5.750 -5.803 1.00 0.00 O ATOM 0 H TYR A 12 -5.266 0.174 -0.556 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.914 0.947 -3.120 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.292 0.678 -2.450 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -8.047 1.859 -1.179 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.940 1.793 -4.771 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.154 3.815 -1.748 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.440 3.606 -6.348 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.654 5.627 -3.319 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.386 6.431 -5.356 1.00 0.00 H new ATOM 159 N CYS A 13 -4.125 2.009 -1.275 1.00 0.00 N ATOM 160 CA CYS A 13 -3.273 2.850 -0.442 1.00 0.00 C ATOM 161 C CYS A 13 -3.715 2.736 1.014 1.00 0.00 C ATOM 162 O CYS A 13 -3.415 3.601 1.838 1.00 0.00 O ATOM 163 CB CYS A 13 -3.297 4.316 -0.893 1.00 0.00 C ATOM 164 SG CYS A 13 -2.647 4.590 -2.573 1.00 0.00 S ATOM 0 H CYS A 13 -3.659 1.184 -1.652 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.246 2.499 -0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.323 4.682 -0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.715 4.911 -0.189 1.00 0.00 H new