USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot 1:sc=-0.00384 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 -3.398 -1.284 -2.182 1.00 0.18 N ATOM 58 CA LEU A 5 -4.339 -0.309 -2.709 1.00 0.26 C ATOM 59 C LEU A 5 -4.026 1.094 -2.214 1.00 0.30 C ATOM 60 O LEU A 5 -4.548 1.547 -1.200 1.00 0.44 O ATOM 61 CB LEU A 5 -5.772 -0.699 -2.356 1.00 0.37 C ATOM 62 CG LEU A 5 -6.331 -1.835 -3.208 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.721 -2.228 -2.737 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.356 -1.426 -4.673 1.00 0.66 C ATOM 0 HA LEU A 5 -4.238 -0.305 -3.794 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.811 -0.992 -1.307 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.414 0.175 -2.467 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.681 -2.703 -3.099 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.100 -3.039 -3.359 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.674 -2.558 -1.699 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.388 -1.369 -2.815 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -6.757 -2.244 -5.272 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -6.986 -0.545 -4.794 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.343 -1.196 -5.004 1.00 0.66 H new ATOM 76 N PRO A 6 -3.170 1.801 -2.956 1.00 0.28 N ATOM 77 CA PRO A 6 -2.778 3.177 -2.643 1.00 0.36 C ATOM 78 C PRO A 6 -3.941 4.158 -2.778 1.00 0.54 C ATOM 79 O PRO A 6 -4.143 4.764 -3.836 1.00 0.73 O ATOM 80 CB PRO A 6 -1.700 3.488 -3.683 1.00 0.43 C ATOM 81 CG PRO A 6 -1.955 2.540 -4.803 1.00 0.54 C ATOM 82 CD PRO A 6 -2.540 1.306 -4.185 1.00 0.31 C ATOM 0 HA PRO A 6 -2.437 3.276 -1.612 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -1.764 4.523 -4.020 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -0.701 3.349 -3.269 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -2.641 2.973 -5.530 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -1.032 2.309 -5.334 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.267 0.833 -4.845 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -1.772 0.562 -3.971 1.00 0.31 H new ATOM 90 N GLY A 7 -4.725 4.281 -1.722 1.00 0.82 N ATOM 91 CA GLY A 7 -5.875 5.156 -1.758 1.00 1.07 C ATOM 92 C GLY A 7 -5.670 6.401 -0.926 1.00 1.36 C ATOM 93 O GLY A 7 -6.266 7.444 -1.203 1.00 2.28 O ATOM 0 H GLY A 7 -4.586 3.790 -0.839 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -6.081 5.440 -2.790 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -6.751 4.618 -1.395 1.00 1.07 H new ATOM 97 N GLY A 8 -4.844 6.286 0.104 1.00 1.22 N ATOM 98 CA GLY A 8 -4.576 7.416 0.970 1.00 1.57 C ATOM 99 C GLY A 8 -3.719 7.040 2.161 1.00 1.36 C ATOM 100 O GLY A 8 -4.235 6.634 3.203 1.00 1.63 O ATOM 0 H GLY A 8 -4.353 5.428 0.356 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -4.076 8.198 0.398 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -5.520 7.833 1.322 1.00 1.57 H new ATOM 104 N GLY A 9 -2.412 7.147 2.001 1.00 1.16 N ATOM 105 CA GLY A 9 -1.510 6.798 3.076 1.00 1.24 C ATOM 106 C GLY A 9 -0.503 5.745 2.664 1.00 1.04 C ATOM 107 O GLY A 9 -0.244 4.802 3.409 1.00 1.58 O ATOM 0 H GLY A 9 -1.958 7.469 1.146 1.00 1.16 H new ATOM 0 HA2 GLY A 9 -0.982 7.692 3.408 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -2.086 6.433 3.926 1.00 1.24 H new ATOM 111 N GLY A 10 0.033 5.874 1.459 1.00 0.67 N ATOM 112 CA GLY A 10 0.987 4.904 0.976 1.00 0.57 C ATOM 113 C GLY A 10 0.618 4.390 -0.394 1.00 0.46 C ATOM 114 O GLY A 10 -0.542 4.469 -0.799 1.00 0.55 O ATOM 0 H GLY A 10 -0.177 6.632 0.810 1.00 0.67 H new ATOM 0 HA2 GLY A 10 1.978 5.356 0.940 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.042 4.069 1.675 1.00 0.57 H new ATOM 118 N VAL A 11 1.597 3.846 -1.095 1.00 0.32 N ATOM 119 CA VAL A 11 1.377 3.283 -2.415 1.00 0.23 C ATOM 120 C VAL A 11 1.616 1.776 -2.354 1.00 0.18 C ATOM 121 O VAL A 11 2.228 1.295 -1.408 1.00 0.28 O ATOM 122 CB VAL A 11 2.308 3.932 -3.469 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.925 3.510 -4.880 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.288 5.446 -3.343 1.00 0.41 C ATOM 0 H VAL A 11 2.561 3.782 -0.768 1.00 0.32 H new ATOM 0 HA VAL A 11 0.350 3.486 -2.718 1.00 0.23 H new ATOM 0 HB VAL A 11 3.322 3.581 -3.277 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.597 3.982 -5.596 1.00 0.28 H new ATOM 0 HG12 VAL A 11 2.003 2.426 -4.969 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.900 3.818 -5.086 1.00 0.28 H new ATOM 0 HG21 VAL A 11 2.949 5.882 -4.092 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.273 5.811 -3.498 1.00 0.41 H new ATOM 0 HG23 VAL A 11 2.629 5.733 -2.348 1.00 0.41 H new ATOM 134 N CYS A 12 1.063 1.036 -3.307 1.00 0.15 N ATOM 135 CA CYS A 12 1.157 -0.420 -3.303 1.00 0.15 C ATOM 136 C CYS A 12 2.604 -0.891 -3.223 1.00 0.16 C ATOM 137 O CYS A 12 3.365 -0.772 -4.186 1.00 0.23 O ATOM 138 CB CYS A 12 0.513 -1.005 -4.555 1.00 0.17 C ATOM 139 SG CYS A 12 0.497 -2.807 -4.576 1.00 0.21 S ATOM 0 H CYS A 12 0.543 1.421 -4.095 1.00 0.15 H new ATOM 0 HA CYS A 12 0.626 -0.770 -2.418 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.511 -0.639 -4.633 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.048 -0.643 -5.433 1.00 0.17 H new ATOM 0 HG CYS A 12 -0.068 -3.223 -5.670 1.00 0.21 H new ATOM 195 N GLU A 17 3.381 -0.833 4.502 1.00 0.37 N ATOM 196 CA GLU A 17 2.662 -2.061 4.212 1.00 0.51 C ATOM 197 C GLU A 17 3.627 -3.156 3.772 1.00 0.39 C ATOM 198 O GLU A 17 3.266 -4.330 3.713 1.00 0.46 O ATOM 199 CB GLU A 17 1.624 -1.805 3.114 1.00 0.70 C ATOM 200 CG GLU A 17 2.159 -0.975 1.952 1.00 0.93 C ATOM 201 CD GLU A 17 1.127 -0.750 0.864 1.00 1.00 C ATOM 202 OE1 GLU A 17 0.941 -1.663 0.034 1.00 1.26 O ATOM 203 OE2 GLU A 17 0.517 0.342 0.825 1.00 1.52 O ATOM 0 HA GLU A 17 2.155 -2.392 5.118 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.267 -2.762 2.733 1.00 0.70 H new ATOM 0 HB3 GLU A 17 0.765 -1.295 3.549 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.500 -0.010 2.328 1.00 0.93 H new ATOM 0 HG3 GLU A 17 3.028 -1.475 1.524 1.00 0.93 H new ATOM 210 N CYS A 18 4.831 -2.753 3.395 1.00 0.24 N ATOM 211 CA CYS A 18 5.808 -3.683 2.852 1.00 0.16 C ATOM 212 C CYS A 18 7.191 -3.476 3.468 1.00 0.13 C ATOM 213 O CYS A 18 7.632 -4.277 4.287 1.00 0.22 O ATOM 214 CB CYS A 18 5.824 -3.529 1.336 1.00 0.22 C ATOM 215 SG CYS A 18 4.307 -4.116 0.581 1.00 0.35 S ATOM 0 H CYS A 18 5.155 -1.788 3.455 1.00 0.24 H new ATOM 0 HA CYS A 18 5.524 -4.704 3.106 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.973 -2.480 1.080 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.670 -4.080 0.925 1.00 0.22 H new ATOM 0 HG CYS A 18 3.499 -4.544 1.506 1.00 0.35 H new ATOM 220 N ILE A 19 7.862 -2.394 3.104 1.00 0.12 N ATOM 221 CA ILE A 19 9.181 -2.106 3.651 1.00 0.16 C ATOM 222 C ILE A 19 9.126 -0.871 4.544 1.00 0.17 C ATOM 223 O ILE A 19 9.221 -0.973 5.770 1.00 0.26 O ATOM 224 CB ILE A 19 10.229 -1.889 2.535 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.250 -3.084 1.577 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.609 -1.671 3.141 1.00 0.31 C ATOM 227 CD1 ILE A 19 11.181 -2.901 0.397 1.00 1.03 C ATOM 0 H ILE A 19 7.518 -1.704 2.436 1.00 0.12 H new ATOM 0 HA ILE A 19 9.484 -2.972 4.240 1.00 0.16 H new ATOM 0 HB ILE A 19 9.952 -0.999 1.969 1.00 0.24 H new ATOM 0 HG12 ILE A 19 10.548 -3.976 2.129 1.00 0.33 H new ATOM 0 HG13 ILE A 19 9.240 -3.260 1.208 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.337 -1.520 2.344 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.589 -0.792 3.785 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.891 -2.545 3.728 1.00 0.31 H new ATOM 0 HD11 ILE A 19 11.143 -3.787 -0.237 1.00 1.03 H new ATOM 0 HD12 ILE A 19 10.871 -2.029 -0.179 1.00 1.03 H new ATOM 0 HD13 ILE A 19 12.200 -2.755 0.756 1.00 1.03 H new