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 -45:sc= 0.0672 USER MOD Single : A 18 CYS SG : rot 180:sc= -0.0637 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 5.404 3.025 4.114 1.00 0.75 N ATOM 58 CA LEU A 5 6.784 3.437 3.850 1.00 0.89 C ATOM 59 C LEU A 5 7.825 2.316 4.045 1.00 0.83 C ATOM 60 O LEU A 5 8.788 2.257 3.281 1.00 1.18 O ATOM 61 CB LEU A 5 7.181 4.679 4.679 1.00 1.24 C ATOM 62 CG LEU A 5 7.139 4.543 6.206 1.00 1.68 C ATOM 63 CD1 LEU A 5 8.064 5.561 6.849 1.00 2.45 C ATOM 64 CD2 LEU A 5 5.725 4.728 6.738 1.00 1.76 C ATOM 0 HA LEU A 5 6.797 3.694 2.791 1.00 0.89 H new ATOM 0 HB2 LEU A 5 8.192 4.967 4.393 1.00 1.24 H new ATOM 0 HB3 LEU A 5 6.523 5.500 4.394 1.00 1.24 H new ATOM 0 HG LEU A 5 7.473 3.537 6.460 1.00 1.68 H new ATOM 0 HD11 LEU A 5 8.025 5.454 7.933 1.00 2.45 H new ATOM 0 HD12 LEU A 5 9.084 5.394 6.504 1.00 2.45 H new ATOM 0 HD13 LEU A 5 7.747 6.566 6.572 1.00 2.45 H new ATOM 0 HD21 LEU A 5 5.728 4.626 7.823 1.00 1.76 H new ATOM 0 HD22 LEU A 5 5.361 5.719 6.468 1.00 1.76 H new ATOM 0 HD23 LEU A 5 5.071 3.971 6.304 1.00 1.76 H new ATOM 76 N PRO A 6 7.702 1.423 5.061 1.00 0.96 N ATOM 77 CA PRO A 6 8.705 0.376 5.292 1.00 1.54 C ATOM 78 C PRO A 6 8.705 -0.676 4.189 1.00 2.01 C ATOM 79 O PRO A 6 7.683 -0.910 3.537 1.00 1.95 O ATOM 80 CB PRO A 6 8.298 -0.248 6.634 1.00 2.00 C ATOM 81 CG PRO A 6 7.347 0.726 7.235 1.00 1.83 C ATOM 82 CD PRO A 6 6.648 1.359 6.074 1.00 1.07 C ATOM 0 HA PRO A 6 9.715 0.785 5.299 1.00 1.54 H new ATOM 0 HB2 PRO A 6 7.829 -1.222 6.491 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.164 -0.403 7.277 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.639 0.228 7.897 1.00 1.83 H new ATOM 0 HG3 PRO A 6 7.872 1.471 7.833 1.00 1.83 H new ATOM 0 HD2 PRO A 6 5.799 0.763 5.738 1.00 1.07 H new ATOM 0 HD3 PRO A 6 6.264 2.349 6.323 1.00 1.07 H new ATOM 90 N GLY A 7 9.862 -1.281 3.971 1.00 2.70 N ATOM 91 CA GLY A 7 9.999 -2.279 2.934 1.00 3.34 C ATOM 92 C GLY A 7 10.209 -3.667 3.497 1.00 4.03 C ATOM 93 O GLY A 7 11.163 -4.361 3.130 1.00 4.79 O ATOM 0 H GLY A 7 10.715 -1.096 4.499 1.00 2.70 H new ATOM 0 HA2 GLY A 7 9.106 -2.274 2.308 1.00 3.34 H new ATOM 0 HA3 GLY A 7 10.840 -2.019 2.291 1.00 3.34 H new ATOM 97 N GLY A 8 9.309 -4.089 4.370 1.00 4.04 N ATOM 98 CA GLY A 8 9.389 -5.419 4.929 1.00 4.78 C ATOM 99 C GLY A 8 8.244 -6.284 4.453 1.00 4.38 C ATOM 100 O GLY A 8 7.216 -6.396 5.125 1.00 4.63 O ATOM 0 H GLY A 8 8.522 -3.531 4.702 1.00 4.04 H new ATOM 0 HA2 GLY A 8 10.336 -5.878 4.647 1.00 4.78 H new ATOM 0 HA3 GLY A 8 9.375 -5.360 6.017 1.00 4.78 H new ATOM 104 N GLY A 9 8.380 -6.819 3.249 1.00 3.95 N ATOM 105 CA GLY A 9 7.303 -7.580 2.649 1.00 3.48 C ATOM 106 C GLY A 9 6.596 -6.776 1.579 1.00 2.20 C ATOM 107 O GLY A 9 5.388 -6.913 1.372 1.00 2.33 O ATOM 0 H GLY A 9 9.219 -6.740 2.675 1.00 3.95 H new ATOM 0 HA2 GLY A 9 7.700 -8.498 2.215 1.00 3.48 H new ATOM 0 HA3 GLY A 9 6.589 -7.874 3.418 1.00 3.48 H new ATOM 111 N GLY A 10 7.337 -5.870 0.964 1.00 1.34 N ATOM 112 CA GLY A 10 6.762 -4.979 -0.017 1.00 0.67 C ATOM 113 C GLY A 10 6.660 -3.569 0.519 1.00 0.58 C ATOM 114 O GLY A 10 7.668 -2.965 0.893 1.00 0.84 O ATOM 0 H GLY A 10 8.335 -5.736 1.129 1.00 1.34 H new ATOM 0 HA2 GLY A 10 7.373 -4.985 -0.920 1.00 0.67 H new ATOM 0 HA3 GLY A 10 5.772 -5.336 -0.300 1.00 0.67 H new ATOM 118 N VAL A 11 5.436 -3.107 0.697 1.00 0.40 N ATOM 119 CA VAL A 11 5.183 -1.820 1.330 1.00 0.36 C ATOM 120 C VAL A 11 4.118 -1.953 2.385 1.00 0.46 C ATOM 121 O VAL A 11 3.262 -2.835 2.333 1.00 1.11 O ATOM 122 CB VAL A 11 4.741 -0.723 0.332 1.00 0.43 C ATOM 123 CG1 VAL A 11 5.896 -0.317 -0.571 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.553 -1.191 -0.497 1.00 0.55 C ATOM 0 H VAL A 11 4.594 -3.606 0.411 1.00 0.40 H new ATOM 0 HA VAL A 11 6.133 -1.515 1.769 1.00 0.36 H new ATOM 0 HB VAL A 11 4.433 0.150 0.907 1.00 0.43 H new ATOM 0 HG11 VAL A 11 5.562 0.455 -1.264 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.714 0.070 0.036 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.241 -1.185 -1.133 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.261 -0.403 -1.191 1.00 0.55 H new ATOM 0 HG22 VAL A 11 3.830 -2.084 -1.058 1.00 0.55 H new ATOM 0 HG23 VAL A 11 2.717 -1.422 0.163 1.00 0.55 H new ATOM 134 N CYS A 12 4.170 -1.030 3.305 1.00 0.33 N ATOM 135 CA CYS A 12 3.187 -0.904 4.348 1.00 0.28 C ATOM 136 C CYS A 12 1.840 -0.492 3.760 1.00 0.27 C ATOM 137 O CYS A 12 1.663 0.645 3.331 1.00 0.54 O ATOM 138 CB CYS A 12 3.729 0.111 5.348 1.00 0.38 C ATOM 139 SG CYS A 12 2.504 1.115 6.203 1.00 0.40 S ATOM 0 H CYS A 12 4.911 -0.330 3.353 1.00 0.33 H new ATOM 0 HA CYS A 12 3.012 -1.852 4.856 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.316 -0.424 6.095 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.413 0.778 4.823 1.00 0.38 H new ATOM 0 HG CYS A 12 1.627 1.550 5.348 1.00 0.40 H new ATOM 195 N GLU A 17 -5.809 -3.017 2.178 1.00 0.25 N ATOM 196 CA GLU A 17 -5.653 -2.506 3.528 1.00 0.31 C ATOM 197 C GLU A 17 -5.148 -1.064 3.500 1.00 0.28 C ATOM 198 O GLU A 17 -5.582 -0.235 4.299 1.00 0.36 O ATOM 199 CB GLU A 17 -4.692 -3.393 4.320 1.00 0.38 C ATOM 200 CG GLU A 17 -4.645 -3.069 5.803 1.00 0.49 C ATOM 201 CD GLU A 17 -3.745 -4.005 6.582 1.00 1.43 C ATOM 202 OE1 GLU A 17 -3.131 -4.897 5.963 1.00 2.36 O ATOM 203 OE2 GLU A 17 -3.647 -3.857 7.818 1.00 1.79 O ATOM 0 HA GLU A 17 -6.626 -2.519 4.019 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -4.986 -4.435 4.194 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.690 -3.291 3.903 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.297 -2.045 5.935 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -5.654 -3.118 6.213 1.00 0.49 H new ATOM 210 N CYS A 18 -4.314 -0.742 2.515 1.00 0.21 N ATOM 211 CA CYS A 18 -3.838 0.624 2.354 1.00 0.22 C ATOM 212 C CYS A 18 -3.859 1.061 0.896 1.00 0.24 C ATOM 213 O CYS A 18 -4.711 1.853 0.496 1.00 0.30 O ATOM 214 CB CYS A 18 -2.413 0.786 2.861 1.00 0.23 C ATOM 215 SG CYS A 18 -2.036 -0.060 4.412 1.00 0.27 S ATOM 0 H CYS A 18 -3.958 -1.402 1.824 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.517 1.245 2.939 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.730 0.422 2.094 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.211 1.849 2.989 1.00 0.23 H new ATOM 0 HG CYS A 18 -0.795 0.155 4.733 1.00 0.27 H new ATOM 220 N ILE A 19 -2.782 0.725 0.171 1.00 0.26 N ATOM 221 CA ILE A 19 -2.546 1.297 -1.142 1.00 0.34 C ATOM 222 C ILE A 19 -3.634 0.905 -2.141 1.00 0.40 C ATOM 223 O ILE A 19 -3.906 1.627 -3.100 1.00 0.56 O ATOM 224 CB ILE A 19 -1.168 0.909 -1.722 1.00 0.37 C ATOM 225 CG1 ILE A 19 -1.119 -0.574 -2.106 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.061 1.252 -0.736 1.00 1.21 C ATOM 227 CD1 ILE A 19 0.170 -0.986 -2.781 1.00 1.88 C ATOM 0 H ILE A 19 -2.070 0.063 0.479 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.567 2.377 -0.993 1.00 0.34 H new ATOM 0 HB ILE A 19 -1.012 1.487 -2.633 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -1.258 -1.177 -1.209 1.00 1.36 H new ATOM 0 HG13 ILE A 19 -1.954 -0.796 -2.771 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.903 0.972 -1.160 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -0.072 2.323 -0.535 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -0.220 0.707 0.194 1.00 1.21 H new ATOM 0 HD11 ILE A 19 0.131 -2.048 -3.023 1.00 1.88 H new ATOM 0 HD12 ILE A 19 0.301 -0.410 -3.697 1.00 1.88 H new ATOM 0 HD13 ILE A 19 1.008 -0.797 -2.110 1.00 1.88 H new