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 180:sc=-0.00203 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 -3.681 -1.210 -2.468 1.00 0.18 N ATOM 58 CA LEU A 5 -4.592 -0.180 -2.936 1.00 0.26 C ATOM 59 C LEU A 5 -4.333 1.143 -2.236 1.00 0.30 C ATOM 60 O LEU A 5 -4.933 1.451 -1.209 1.00 0.44 O ATOM 61 CB LEU A 5 -6.035 -0.622 -2.742 1.00 0.37 C ATOM 62 CG LEU A 5 -6.454 -1.767 -3.653 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.800 -2.325 -3.227 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.496 -1.301 -5.101 1.00 0.66 C ATOM 0 HA LEU A 5 -4.416 -0.030 -4.001 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -6.176 -0.925 -1.705 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.693 0.229 -2.918 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.716 -2.565 -3.569 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.082 -3.142 -3.891 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.733 -2.695 -2.204 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.553 -1.539 -3.280 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -6.797 -2.130 -5.741 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.213 -0.486 -5.200 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.507 -0.952 -5.400 1.00 0.66 H new ATOM 76 N PRO A 6 -3.402 1.920 -2.794 1.00 0.28 N ATOM 77 CA PRO A 6 -3.007 3.232 -2.278 1.00 0.36 C ATOM 78 C PRO A 6 -4.194 4.157 -2.064 1.00 0.54 C ATOM 79 O PRO A 6 -4.797 4.653 -3.018 1.00 0.73 O ATOM 80 CB PRO A 6 -2.095 3.779 -3.373 1.00 0.43 C ATOM 81 CG PRO A 6 -1.543 2.567 -4.025 1.00 0.54 C ATOM 82 CD PRO A 6 -2.648 1.556 -3.995 1.00 0.31 C ATOM 0 HA PRO A 6 -2.530 3.158 -1.301 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -2.649 4.395 -4.081 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -1.304 4.403 -2.958 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -1.233 2.779 -5.048 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -0.663 2.202 -3.494 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.267 1.609 -4.891 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -2.261 0.539 -3.935 1.00 0.31 H new ATOM 90 N GLY A 7 -4.550 4.327 -0.807 1.00 0.82 N ATOM 91 CA GLY A 7 -5.682 5.148 -0.446 1.00 1.07 C ATOM 92 C GLY A 7 -5.752 5.366 1.048 1.00 1.36 C ATOM 93 O GLY A 7 -6.312 4.549 1.781 1.00 2.28 O ATOM 0 H GLY A 7 -4.066 3.903 -0.015 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -5.611 6.111 -0.953 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -6.601 4.674 -0.789 1.00 1.07 H new ATOM 97 N GLY A 8 -5.125 6.434 1.507 1.00 1.22 N ATOM 98 CA GLY A 8 -5.083 6.720 2.924 1.00 1.57 C ATOM 99 C GLY A 8 -3.665 6.751 3.454 1.00 1.36 C ATOM 100 O GLY A 8 -3.438 6.575 4.652 1.00 1.63 O ATOM 0 H GLY A 8 -4.641 7.113 0.920 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -5.562 7.680 3.115 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -5.655 5.965 3.463 1.00 1.57 H new ATOM 104 N GLY A 9 -2.711 7.000 2.566 1.00 1.16 N ATOM 105 CA GLY A 9 -1.323 7.080 2.978 1.00 1.24 C ATOM 106 C GLY A 9 -0.567 5.799 2.711 1.00 1.04 C ATOM 107 O GLY A 9 -0.686 4.835 3.464 1.00 1.58 O ATOM 0 H GLY A 9 -2.873 7.148 1.570 1.00 1.16 H new ATOM 0 HA2 GLY A 9 -0.837 7.902 2.451 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -1.276 7.311 4.042 1.00 1.24 H new ATOM 111 N GLY A 10 0.178 5.771 1.616 1.00 0.67 N ATOM 112 CA GLY A 10 0.918 4.586 1.246 1.00 0.57 C ATOM 113 C GLY A 10 0.586 4.144 -0.159 1.00 0.46 C ATOM 114 O GLY A 10 -0.533 4.354 -0.630 1.00 0.55 O ATOM 0 H GLY A 10 0.283 6.556 0.973 1.00 0.67 H new ATOM 0 HA2 GLY A 10 1.987 4.784 1.323 1.00 0.57 H new ATOM 0 HA3 GLY A 10 0.692 3.781 1.945 1.00 0.57 H new ATOM 118 N VAL A 11 1.548 3.539 -0.832 1.00 0.32 N ATOM 119 CA VAL A 11 1.343 3.073 -2.194 1.00 0.23 C ATOM 120 C VAL A 11 1.429 1.549 -2.221 1.00 0.18 C ATOM 121 O VAL A 11 1.661 0.928 -1.185 1.00 0.28 O ATOM 122 CB VAL A 11 2.374 3.683 -3.172 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.807 3.762 -4.582 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.834 5.057 -2.699 1.00 0.41 C ATOM 0 H VAL A 11 2.480 3.358 -0.459 1.00 0.32 H new ATOM 0 HA VAL A 11 0.355 3.397 -2.522 1.00 0.23 H new ATOM 0 HB VAL A 11 3.243 3.025 -3.191 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.552 4.195 -5.250 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.548 2.761 -4.927 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.914 4.387 -4.581 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.558 5.461 -3.406 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.976 5.726 -2.636 1.00 0.41 H new ATOM 0 HG23 VAL A 11 3.297 4.967 -1.716 1.00 0.41 H new ATOM 134 N CYS A 12 1.172 0.942 -3.374 1.00 0.15 N ATOM 135 CA CYS A 12 1.137 -0.508 -3.472 1.00 0.15 C ATOM 136 C CYS A 12 2.529 -1.114 -3.279 1.00 0.16 C ATOM 137 O CYS A 12 3.309 -1.219 -4.227 1.00 0.23 O ATOM 138 CB CYS A 12 0.566 -0.946 -4.815 1.00 0.17 C ATOM 139 SG CYS A 12 0.355 -2.731 -4.943 1.00 0.21 S ATOM 0 H CYS A 12 0.986 1.431 -4.249 1.00 0.15 H new ATOM 0 HA CYS A 12 0.489 -0.872 -2.675 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.397 -0.460 -4.970 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.226 -0.606 -5.613 1.00 0.17 H new ATOM 0 HG CYS A 12 -0.136 -3.027 -6.110 1.00 0.21 H new ATOM 195 N GLU A 17 3.645 -0.912 5.079 1.00 0.37 N ATOM 196 CA GLU A 17 2.971 -2.199 4.994 1.00 0.51 C ATOM 197 C GLU A 17 3.956 -3.247 4.506 1.00 0.39 C ATOM 198 O GLU A 17 3.748 -4.450 4.671 1.00 0.46 O ATOM 199 CB GLU A 17 1.791 -2.157 4.012 1.00 0.70 C ATOM 200 CG GLU A 17 0.956 -0.887 4.065 1.00 0.93 C ATOM 201 CD GLU A 17 1.412 0.159 3.068 1.00 1.00 C ATOM 202 OE1 GLU A 17 2.527 0.692 3.223 1.00 1.52 O ATOM 203 OE2 GLU A 17 0.643 0.462 2.133 1.00 1.26 O ATOM 0 HA GLU A 17 2.593 -2.443 5.987 1.00 0.51 H new ATOM 0 HB2 GLU A 17 2.176 -2.279 3.000 1.00 0.70 H new ATOM 0 HB3 GLU A 17 1.142 -3.010 4.211 1.00 0.70 H new ATOM 0 HG2 GLU A 17 -0.088 -1.136 3.872 1.00 0.93 H new ATOM 0 HG3 GLU A 17 1.003 -0.469 5.070 1.00 0.93 H new ATOM 210 N CYS A 18 4.967 -2.775 3.798 1.00 0.24 N ATOM 211 CA CYS A 18 5.907 -3.651 3.130 1.00 0.16 C ATOM 212 C CYS A 18 7.335 -3.388 3.603 1.00 0.13 C ATOM 213 O CYS A 18 7.868 -4.143 4.419 1.00 0.22 O ATOM 214 CB CYS A 18 5.754 -3.447 1.625 1.00 0.22 C ATOM 215 SG CYS A 18 4.073 -3.775 1.067 1.00 0.35 S ATOM 0 H CYS A 18 5.157 -1.781 3.672 1.00 0.24 H new ATOM 0 HA CYS A 18 5.695 -4.692 3.376 1.00 0.16 H new ATOM 0 HB2 CYS A 18 6.028 -2.424 1.368 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.446 -4.104 1.098 1.00 0.22 H new ATOM 0 HG CYS A 18 3.997 -3.585 -0.217 1.00 0.35 H new ATOM 220 N ILE A 19 7.932 -2.297 3.146 1.00 0.12 N ATOM 221 CA ILE A 19 9.282 -1.947 3.562 1.00 0.16 C ATOM 222 C ILE A 19 9.278 -0.661 4.387 1.00 0.17 C ATOM 223 O ILE A 19 9.404 -0.699 5.613 1.00 0.26 O ATOM 224 CB ILE A 19 10.228 -1.783 2.349 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.240 -3.068 1.512 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.639 -1.439 2.813 1.00 0.31 C ATOM 227 CD1 ILE A 19 11.087 -2.976 0.260 1.00 1.03 C ATOM 0 H ILE A 19 7.506 -1.642 2.491 1.00 0.12 H new ATOM 0 HA ILE A 19 9.652 -2.768 4.177 1.00 0.16 H new ATOM 0 HB ILE A 19 9.861 -0.964 1.730 1.00 0.24 H new ATOM 0 HG12 ILE A 19 10.608 -3.888 2.128 1.00 0.33 H new ATOM 0 HG13 ILE A 19 9.217 -3.316 1.229 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.290 -1.328 1.946 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.620 -0.505 3.375 1.00 0.31 H new ATOM 0 HG23 ILE A 19 12.017 -2.238 3.450 1.00 0.31 H new ATOM 0 HD11 ILE A 19 11.045 -3.923 -0.278 1.00 1.03 H new ATOM 0 HD12 ILE A 19 10.707 -2.179 -0.379 1.00 1.03 H new ATOM 0 HD13 ILE A 19 12.120 -2.760 0.534 1.00 1.03 H new