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= -0.0389 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 4.520 4.164 3.452 1.00 0.75 N ATOM 58 CA LEU A 5 5.728 4.920 3.103 1.00 0.89 C ATOM 59 C LEU A 5 6.704 4.105 2.244 1.00 0.83 C ATOM 60 O LEU A 5 7.124 4.579 1.188 1.00 1.18 O ATOM 61 CB LEU A 5 6.445 5.446 4.357 1.00 1.24 C ATOM 62 CG LEU A 5 5.785 6.641 5.049 1.00 1.68 C ATOM 63 CD1 LEU A 5 4.526 6.219 5.787 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.765 7.305 6.002 1.00 1.76 C ATOM 0 HA LEU A 5 5.392 5.769 2.508 1.00 0.89 H new ATOM 0 HB2 LEU A 5 6.523 4.631 5.077 1.00 1.24 H new ATOM 0 HB3 LEU A 5 7.462 5.726 4.081 1.00 1.24 H new ATOM 0 HG LEU A 5 5.498 7.362 4.283 1.00 1.68 H new ATOM 0 HD11 LEU A 5 4.078 7.088 6.269 1.00 2.45 H new ATOM 0 HD12 LEU A 5 3.816 5.790 5.080 1.00 2.45 H new ATOM 0 HD13 LEU A 5 4.779 5.475 6.543 1.00 2.45 H new ATOM 0 HD21 LEU A 5 6.282 8.153 6.487 1.00 1.76 H new ATOM 0 HD22 LEU A 5 7.081 6.586 6.758 1.00 1.76 H new ATOM 0 HD23 LEU A 5 7.635 7.652 5.445 1.00 1.76 H new ATOM 76 N PRO A 6 7.108 2.885 2.675 1.00 0.96 N ATOM 77 CA PRO A 6 8.042 2.056 1.904 1.00 1.54 C ATOM 78 C PRO A 6 7.409 1.545 0.619 1.00 2.01 C ATOM 79 O PRO A 6 6.722 0.525 0.624 1.00 1.95 O ATOM 80 CB PRO A 6 8.368 0.882 2.842 1.00 2.00 C ATOM 81 CG PRO A 6 7.850 1.283 4.180 1.00 1.83 C ATOM 82 CD PRO A 6 6.706 2.215 3.921 1.00 1.07 C ATOM 0 HA PRO A 6 8.925 2.618 1.599 1.00 1.54 H new ATOM 0 HB2 PRO A 6 7.895 -0.038 2.498 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.441 0.695 2.877 1.00 2.00 H new ATOM 0 HG2 PRO A 6 7.522 0.412 4.748 1.00 1.83 H new ATOM 0 HG3 PRO A 6 8.626 1.773 4.768 1.00 1.83 H new ATOM 0 HD2 PRO A 6 5.765 1.678 3.806 1.00 1.07 H new ATOM 0 HD3 PRO A 6 6.570 2.925 4.737 1.00 1.07 H new ATOM 90 N GLY A 7 7.592 2.285 -0.463 1.00 2.70 N ATOM 91 CA GLY A 7 6.985 1.917 -1.724 1.00 3.34 C ATOM 92 C GLY A 7 7.981 1.290 -2.674 1.00 4.03 C ATOM 93 O GLY A 7 8.539 1.963 -3.540 1.00 4.79 O ATOM 0 H GLY A 7 8.152 3.137 -0.490 1.00 2.70 H new ATOM 0 HA2 GLY A 7 6.169 1.218 -1.542 1.00 3.34 H new ATOM 0 HA3 GLY A 7 6.550 2.802 -2.188 1.00 3.34 H new ATOM 97 N GLY A 8 8.196 -0.004 -2.515 1.00 4.04 N ATOM 98 CA GLY A 8 9.119 -0.718 -3.368 1.00 4.78 C ATOM 99 C GLY A 8 9.035 -2.209 -3.147 1.00 4.38 C ATOM 100 O GLY A 8 9.746 -2.757 -2.304 1.00 4.63 O ATOM 0 H GLY A 8 7.743 -0.578 -1.803 1.00 4.04 H new ATOM 0 HA2 GLY A 8 8.902 -0.491 -4.412 1.00 4.78 H new ATOM 0 HA3 GLY A 8 10.136 -0.377 -3.172 1.00 4.78 H new ATOM 104 N GLY A 9 8.107 -2.849 -3.847 1.00 3.95 N ATOM 105 CA GLY A 9 7.869 -4.267 -3.654 1.00 3.48 C ATOM 106 C GLY A 9 7.209 -4.541 -2.320 1.00 2.20 C ATOM 107 O GLY A 9 5.990 -4.417 -2.189 1.00 2.33 O ATOM 0 H GLY A 9 7.512 -2.409 -4.549 1.00 3.95 H new ATOM 0 HA2 GLY A 9 7.237 -4.644 -4.458 1.00 3.48 H new ATOM 0 HA3 GLY A 9 8.814 -4.807 -3.712 1.00 3.48 H new ATOM 111 N GLY A 10 8.026 -4.769 -1.304 1.00 1.34 N ATOM 112 CA GLY A 10 7.516 -4.898 0.044 1.00 0.67 C ATOM 113 C GLY A 10 7.024 -3.569 0.579 1.00 0.58 C ATOM 114 O GLY A 10 7.827 -2.698 0.917 1.00 0.84 O ATOM 0 H GLY A 10 9.038 -4.867 -1.390 1.00 1.34 H new ATOM 0 HA2 GLY A 10 6.701 -5.622 0.058 1.00 0.67 H new ATOM 0 HA3 GLY A 10 8.299 -5.287 0.695 1.00 0.67 H new ATOM 118 N VAL A 11 5.718 -3.361 0.542 1.00 0.40 N ATOM 119 CA VAL A 11 5.148 -2.085 0.946 1.00 0.36 C ATOM 120 C VAL A 11 4.312 -2.213 2.193 1.00 0.46 C ATOM 121 O VAL A 11 3.635 -3.216 2.425 1.00 1.11 O ATOM 122 CB VAL A 11 4.271 -1.437 -0.156 1.00 0.43 C ATOM 123 CG1 VAL A 11 5.086 -1.162 -1.410 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.074 -2.315 -0.492 1.00 0.55 C ATOM 0 H VAL A 11 5.035 -4.055 0.238 1.00 0.40 H new ATOM 0 HA VAL A 11 6.008 -1.443 1.136 1.00 0.36 H new ATOM 0 HB VAL A 11 3.903 -0.488 0.234 1.00 0.43 H new ATOM 0 HG11 VAL A 11 4.447 -0.708 -2.167 1.00 0.61 H new ATOM 0 HG12 VAL A 11 5.904 -0.483 -1.171 1.00 0.61 H new ATOM 0 HG13 VAL A 11 5.492 -2.098 -1.793 1.00 0.61 H new ATOM 0 HG21 VAL A 11 2.477 -1.835 -1.268 1.00 0.55 H new ATOM 0 HG22 VAL A 11 3.422 -3.284 -0.850 1.00 0.55 H new ATOM 0 HG23 VAL A 11 2.464 -2.456 0.400 1.00 0.55 H new ATOM 134 N CYS A 12 4.258 -1.112 2.894 1.00 0.33 N ATOM 135 CA CYS A 12 3.356 -0.941 3.995 1.00 0.28 C ATOM 136 C CYS A 12 1.964 -0.642 3.450 1.00 0.27 C ATOM 137 O CYS A 12 1.840 0.029 2.426 1.00 0.54 O ATOM 138 CB CYS A 12 3.906 0.183 4.865 1.00 0.38 C ATOM 139 SG CYS A 12 2.669 1.194 5.686 1.00 0.40 S ATOM 0 H CYS A 12 4.848 -0.300 2.712 1.00 0.33 H new ATOM 0 HA CYS A 12 3.271 -1.839 4.607 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.557 -0.252 5.623 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.527 0.830 4.245 1.00 0.38 H new ATOM 0 HG CYS A 12 3.258 2.111 6.395 1.00 0.40 H new ATOM 195 N GLU A 17 -5.873 -2.926 1.940 1.00 0.25 N ATOM 196 CA GLU A 17 -5.804 -2.584 3.349 1.00 0.31 C ATOM 197 C GLU A 17 -5.261 -1.166 3.516 1.00 0.28 C ATOM 198 O GLU A 17 -5.763 -0.394 4.333 1.00 0.36 O ATOM 199 CB GLU A 17 -4.904 -3.589 4.073 1.00 0.38 C ATOM 200 CG GLU A 17 -4.782 -3.357 5.568 1.00 0.49 C ATOM 201 CD GLU A 17 -3.903 -4.393 6.234 1.00 1.43 C ATOM 202 OE1 GLU A 17 -4.252 -5.592 6.184 1.00 2.36 O ATOM 203 OE2 GLU A 17 -2.850 -4.019 6.789 1.00 1.79 O ATOM 0 HA GLU A 17 -6.803 -2.624 3.782 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.292 -4.593 3.904 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.909 -3.553 3.629 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.371 -2.364 5.748 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -5.774 -3.379 6.020 1.00 0.49 H new ATOM 210 N CYS A 18 -4.329 -0.786 2.649 1.00 0.21 N ATOM 211 CA CYS A 18 -3.804 0.570 2.649 1.00 0.22 C ATOM 212 C CYS A 18 -3.715 1.138 1.233 1.00 0.24 C ATOM 213 O CYS A 18 -4.572 1.918 0.813 1.00 0.30 O ATOM 214 CB CYS A 18 -2.417 0.618 3.278 1.00 0.23 C ATOM 215 SG CYS A 18 -2.269 -0.163 4.895 1.00 0.27 S ATOM 0 H CYS A 18 -3.924 -1.397 1.940 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.497 1.174 3.235 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.712 0.140 2.598 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.115 1.661 3.369 1.00 0.23 H new ATOM 0 HG CYS A 18 -1.044 -0.056 5.318 1.00 0.27 H new ATOM 220 N ILE A 19 -2.578 0.876 0.586 1.00 0.26 N ATOM 221 CA ILE A 19 -2.226 1.496 -0.681 1.00 0.34 C ATOM 222 C ILE A 19 -3.289 1.284 -1.768 1.00 0.40 C ATOM 223 O ILE A 19 -3.414 2.088 -2.695 1.00 0.56 O ATOM 224 CB ILE A 19 -0.868 0.957 -1.195 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.316 1.877 -2.276 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.994 -0.469 -1.727 1.00 1.21 C ATOM 227 CD1 ILE A 19 0.884 1.309 -2.999 1.00 1.88 C ATOM 0 H ILE A 19 -1.875 0.223 0.933 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.158 2.566 -0.484 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.176 0.936 -0.353 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -1.103 2.084 -3.002 1.00 1.36 H new ATOM 0 HG13 ILE A 19 -0.040 2.830 -1.824 1.00 1.36 H new ATOM 0 HG21 ILE A 19 -0.021 -0.813 -2.079 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.345 -1.125 -0.930 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.706 -0.488 -2.552 1.00 1.21 H new ATOM 0 HD11 ILE A 19 1.223 2.018 -3.754 1.00 1.88 H new ATOM 0 HD12 ILE A 19 1.687 1.128 -2.285 1.00 1.88 H new ATOM 0 HD13 ILE A 19 0.608 0.371 -3.480 1.00 1.88 H new