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= -0.111 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 5.053 4.103 4.229 1.00 0.75 N ATOM 58 CA LEU A 5 6.255 4.910 4.003 1.00 0.89 C ATOM 59 C LEU A 5 7.271 4.277 3.022 1.00 0.83 C ATOM 60 O LEU A 5 7.936 5.017 2.291 1.00 1.18 O ATOM 61 CB LEU A 5 6.926 5.299 5.337 1.00 1.24 C ATOM 62 CG LEU A 5 7.475 4.159 6.204 1.00 1.68 C ATOM 63 CD1 LEU A 5 8.917 3.840 5.836 1.00 2.45 C ATOM 64 CD2 LEU A 5 7.373 4.521 7.678 1.00 1.76 C ATOM 0 HA LEU A 5 5.907 5.818 3.509 1.00 0.89 H new ATOM 0 HB2 LEU A 5 7.747 5.981 5.116 1.00 1.24 H new ATOM 0 HB3 LEU A 5 6.201 5.856 5.930 1.00 1.24 H new ATOM 0 HG LEU A 5 6.873 3.270 6.017 1.00 1.68 H new ATOM 0 HD11 LEU A 5 9.282 3.028 6.465 1.00 2.45 H new ATOM 0 HD12 LEU A 5 8.967 3.539 4.790 1.00 2.45 H new ATOM 0 HD13 LEU A 5 9.536 4.724 5.989 1.00 2.45 H new ATOM 0 HD21 LEU A 5 7.766 3.703 8.282 1.00 1.76 H new ATOM 0 HD22 LEU A 5 7.951 5.425 7.871 1.00 1.76 H new ATOM 0 HD23 LEU A 5 6.329 4.695 7.939 1.00 1.76 H new ATOM 76 N PRO A 6 7.459 2.929 2.990 1.00 0.96 N ATOM 77 CA PRO A 6 8.443 2.303 2.091 1.00 1.54 C ATOM 78 C PRO A 6 8.115 2.516 0.613 1.00 2.01 C ATOM 79 O PRO A 6 6.959 2.743 0.247 1.00 1.95 O ATOM 80 CB PRO A 6 8.373 0.810 2.438 1.00 2.00 C ATOM 81 CG PRO A 6 7.726 0.751 3.776 1.00 1.83 C ATOM 82 CD PRO A 6 6.785 1.917 3.823 1.00 1.07 C ATOM 0 HA PRO A 6 9.433 2.739 2.230 1.00 1.54 H new ATOM 0 HB2 PRO A 6 7.794 0.260 1.696 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.367 0.364 2.461 1.00 2.00 H new ATOM 0 HG2 PRO A 6 7.191 -0.189 3.911 1.00 1.83 H new ATOM 0 HG3 PRO A 6 8.467 0.814 4.573 1.00 1.83 H new ATOM 0 HD2 PRO A 6 5.803 1.658 3.426 1.00 1.07 H new ATOM 0 HD3 PRO A 6 6.633 2.271 4.843 1.00 1.07 H new ATOM 90 N GLY A 7 9.134 2.419 -0.230 1.00 2.70 N ATOM 91 CA GLY A 7 8.945 2.579 -1.659 1.00 3.34 C ATOM 92 C GLY A 7 9.425 1.371 -2.434 1.00 4.03 C ATOM 93 O GLY A 7 10.615 1.242 -2.726 1.00 4.79 O ATOM 0 H GLY A 7 10.096 2.231 0.053 1.00 2.70 H new ATOM 0 HA2 GLY A 7 7.889 2.747 -1.868 1.00 3.34 H new ATOM 0 HA3 GLY A 7 9.482 3.464 -1.999 1.00 3.34 H new ATOM 97 N GLY A 8 8.508 0.467 -2.738 1.00 4.04 N ATOM 98 CA GLY A 8 8.862 -0.738 -3.461 1.00 4.78 C ATOM 99 C GLY A 8 7.663 -1.632 -3.699 1.00 4.38 C ATOM 100 O GLY A 8 6.526 -1.156 -3.738 1.00 4.63 O ATOM 0 H GLY A 8 7.520 0.546 -2.496 1.00 4.04 H new ATOM 0 HA2 GLY A 8 9.308 -0.468 -4.418 1.00 4.78 H new ATOM 0 HA3 GLY A 8 9.618 -1.288 -2.900 1.00 4.78 H new ATOM 104 N GLY A 9 7.910 -2.928 -3.824 1.00 3.95 N ATOM 105 CA GLY A 9 6.830 -3.873 -4.016 1.00 3.48 C ATOM 106 C GLY A 9 6.317 -4.410 -2.699 1.00 2.20 C ATOM 107 O GLY A 9 5.111 -4.558 -2.506 1.00 2.33 O ATOM 0 H GLY A 9 8.842 -3.342 -3.796 1.00 3.95 H new ATOM 0 HA2 GLY A 9 6.015 -3.390 -4.554 1.00 3.48 H new ATOM 0 HA3 GLY A 9 7.176 -4.700 -4.636 1.00 3.48 H new ATOM 111 N GLY A 10 7.226 -4.595 -1.755 1.00 1.34 N ATOM 112 CA GLY A 10 6.834 -5.012 -0.426 1.00 0.67 C ATOM 113 C GLY A 10 6.753 -3.829 0.509 1.00 0.58 C ATOM 114 O GLY A 10 7.763 -3.406 1.072 1.00 0.84 O ATOM 0 H GLY A 10 8.229 -4.464 -1.886 1.00 1.34 H new ATOM 0 HA2 GLY A 10 5.867 -5.514 -0.468 1.00 0.67 H new ATOM 0 HA3 GLY A 10 7.552 -5.736 -0.041 1.00 0.67 H new ATOM 118 N VAL A 11 5.591 -3.194 0.542 1.00 0.40 N ATOM 119 CA VAL A 11 5.421 -1.961 1.292 1.00 0.36 C ATOM 120 C VAL A 11 4.300 -2.054 2.297 1.00 0.46 C ATOM 121 O VAL A 11 3.390 -2.875 2.184 1.00 1.11 O ATOM 122 CB VAL A 11 5.145 -0.752 0.369 1.00 0.43 C ATOM 123 CG1 VAL A 11 6.361 -0.443 -0.484 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.925 -1.005 -0.508 1.00 0.55 C ATOM 0 H VAL A 11 4.752 -3.513 0.058 1.00 0.40 H new ATOM 0 HA VAL A 11 6.365 -1.811 1.816 1.00 0.36 H new ATOM 0 HB VAL A 11 4.936 0.114 0.998 1.00 0.43 H new ATOM 0 HG11 VAL A 11 6.147 0.411 -1.127 1.00 0.61 H new ATOM 0 HG12 VAL A 11 7.208 -0.208 0.161 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.603 -1.309 -1.100 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.751 -0.140 -1.148 1.00 0.55 H new ATOM 0 HG22 VAL A 11 4.098 -1.886 -1.127 1.00 0.55 H new ATOM 0 HG23 VAL A 11 3.052 -1.171 0.123 1.00 0.55 H new ATOM 134 N CYS A 12 4.342 -1.115 3.212 1.00 0.33 N ATOM 135 CA CYS A 12 3.301 -0.920 4.185 1.00 0.28 C ATOM 136 C CYS A 12 1.992 -0.584 3.485 1.00 0.27 C ATOM 137 O CYS A 12 1.988 0.137 2.487 1.00 0.54 O ATOM 138 CB CYS A 12 3.756 0.207 5.104 1.00 0.38 C ATOM 139 SG CYS A 12 2.441 1.191 5.845 1.00 0.40 S ATOM 0 H CYS A 12 5.115 -0.455 3.300 1.00 0.33 H new ATOM 0 HA CYS A 12 3.123 -1.823 4.769 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.358 -0.223 5.905 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.407 0.872 4.537 1.00 0.38 H new ATOM 0 HG CYS A 12 2.961 2.110 6.603 1.00 0.40 H new ATOM 195 N GLU A 17 -5.872 -2.997 2.097 1.00 0.25 N ATOM 196 CA GLU A 17 -5.842 -2.473 3.451 1.00 0.31 C ATOM 197 C GLU A 17 -5.367 -1.021 3.462 1.00 0.28 C ATOM 198 O GLU A 17 -5.825 -0.215 4.275 1.00 0.36 O ATOM 199 CB GLU A 17 -4.928 -3.329 4.329 1.00 0.38 C ATOM 200 CG GLU A 17 -5.071 -3.055 5.818 1.00 0.49 C ATOM 201 CD GLU A 17 -6.427 -3.467 6.357 1.00 1.43 C ATOM 202 OE1 GLU A 17 -7.454 -2.931 5.888 1.00 2.36 O ATOM 203 OE2 GLU A 17 -6.474 -4.331 7.258 1.00 1.79 O ATOM 0 HA GLU A 17 -6.855 -2.507 3.852 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.141 -4.381 4.141 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.893 -3.156 4.036 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.291 -3.590 6.359 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.917 -1.992 6.005 1.00 0.49 H new ATOM 210 N CYS A 18 -4.478 -0.678 2.534 1.00 0.21 N ATOM 211 CA CYS A 18 -3.988 0.688 2.435 1.00 0.22 C ATOM 212 C CYS A 18 -3.883 1.157 0.986 1.00 0.24 C ATOM 213 O CYS A 18 -4.681 1.981 0.539 1.00 0.30 O ATOM 214 CB CYS A 18 -2.614 0.837 3.069 1.00 0.23 C ATOM 215 SG CYS A 18 -2.393 0.021 4.666 1.00 0.27 S ATOM 0 H CYS A 18 -4.087 -1.322 1.847 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.716 1.300 2.967 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.870 0.445 2.376 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.405 1.900 3.193 1.00 0.23 H new ATOM 0 HG CYS A 18 -1.182 0.224 5.093 1.00 0.27 H new ATOM 220 N ILE A 19 -2.758 0.814 0.341 1.00 0.26 N ATOM 221 CA ILE A 19 -2.402 1.406 -0.939 1.00 0.34 C ATOM 222 C ILE A 19 -3.433 1.096 -2.021 1.00 0.40 C ATOM 223 O ILE A 19 -3.640 1.888 -2.942 1.00 0.56 O ATOM 224 CB ILE A 19 -1.006 0.962 -1.434 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.990 -0.525 -1.804 1.00 1.36 C ATOM 226 CG2 ILE A 19 0.056 1.269 -0.390 1.00 1.21 C ATOM 227 CD1 ILE A 19 0.323 -0.992 -2.394 1.00 1.88 C ATOM 0 H ILE A 19 -2.086 0.131 0.691 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.381 2.481 -0.760 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.777 1.529 -2.336 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -1.208 -1.114 -0.913 1.00 1.36 H new ATOM 0 HG13 ILE A 19 -1.789 -0.721 -2.519 1.00 1.36 H new ATOM 0 HG21 ILE A 19 1.031 0.949 -0.758 1.00 1.21 H new ATOM 0 HG22 ILE A 19 0.076 2.341 -0.195 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -0.176 0.737 0.533 1.00 1.21 H new ATOM 0 HD11 ILE A 19 0.258 -2.054 -2.631 1.00 1.88 H new ATOM 0 HD12 ILE A 19 0.534 -0.430 -3.304 1.00 1.88 H new ATOM 0 HD13 ILE A 19 1.124 -0.829 -1.673 1.00 1.88 H new