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= -1.43 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 -3.521 -1.148 -2.203 1.00 0.18 N ATOM 58 CA LEU A 5 -4.486 -0.094 -2.487 1.00 0.26 C ATOM 59 C LEU A 5 -4.063 1.232 -1.873 1.00 0.30 C ATOM 60 O LEU A 5 -4.470 1.586 -0.765 1.00 0.44 O ATOM 61 CB LEU A 5 -5.868 -0.503 -1.990 1.00 0.37 C ATOM 62 CG LEU A 5 -6.459 -1.706 -2.717 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.705 -2.204 -1.999 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.781 -1.346 -4.162 1.00 0.66 C ATOM 0 HA LEU A 5 -4.526 0.046 -3.567 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.808 -0.729 -0.925 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.547 0.343 -2.098 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.721 -2.508 -2.717 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.113 -3.063 -2.532 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.446 -2.498 -0.982 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.450 -1.409 -1.968 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -7.202 -2.215 -4.668 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.503 -0.529 -4.181 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.869 -1.036 -4.672 1.00 0.66 H new ATOM 76 N PRO A 6 -3.243 1.983 -2.614 1.00 0.28 N ATOM 77 CA PRO A 6 -2.762 3.304 -2.207 1.00 0.36 C ATOM 78 C PRO A 6 -3.898 4.305 -2.050 1.00 0.54 C ATOM 79 O PRO A 6 -5.018 4.078 -2.515 1.00 0.73 O ATOM 80 CB PRO A 6 -1.834 3.730 -3.352 1.00 0.43 C ATOM 81 CG PRO A 6 -1.528 2.474 -4.090 1.00 0.54 C ATOM 82 CD PRO A 6 -2.740 1.610 -3.940 1.00 0.31 C ATOM 0 HA PRO A 6 -2.267 3.270 -1.237 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -2.318 4.461 -4.000 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -0.925 4.195 -2.971 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -1.320 2.678 -5.140 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -0.645 1.984 -3.680 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.475 1.805 -4.721 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -2.491 0.550 -3.995 1.00 0.31 H new ATOM 90 N GLY A 7 -3.611 5.405 -1.383 1.00 0.82 N ATOM 91 CA GLY A 7 -4.614 6.417 -1.155 1.00 1.07 C ATOM 92 C GLY A 7 -4.784 6.707 0.315 1.00 1.36 C ATOM 93 O GLY A 7 -5.577 6.054 0.996 1.00 2.28 O ATOM 0 H GLY A 7 -2.693 5.617 -0.992 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -4.334 7.332 -1.677 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -5.565 6.089 -1.574 1.00 1.07 H new ATOM 97 N GLY A 8 -4.010 7.657 0.814 1.00 1.22 N ATOM 98 CA GLY A 8 -4.077 8.005 2.217 1.00 1.57 C ATOM 99 C GLY A 8 -2.754 7.802 2.926 1.00 1.36 C ATOM 100 O GLY A 8 -2.692 7.835 4.157 1.00 1.63 O ATOM 0 H GLY A 8 -3.335 8.195 0.271 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -4.383 9.046 2.316 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -4.843 7.400 2.702 1.00 1.57 H new ATOM 104 N GLY A 9 -1.689 7.630 2.153 1.00 1.16 N ATOM 105 CA GLY A 9 -0.374 7.473 2.733 1.00 1.24 C ATOM 106 C GLY A 9 0.250 6.131 2.411 1.00 1.04 C ATOM 107 O GLY A 9 0.061 5.157 3.146 1.00 1.58 O ATOM 0 H GLY A 9 -1.715 7.597 1.134 1.00 1.16 H new ATOM 0 HA2 GLY A 9 0.277 8.268 2.369 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -0.442 7.587 3.815 1.00 1.24 H new ATOM 111 N GLY A 10 0.952 6.068 1.289 1.00 0.67 N ATOM 112 CA GLY A 10 1.573 4.835 0.875 1.00 0.57 C ATOM 113 C GLY A 10 1.072 4.388 -0.474 1.00 0.46 C ATOM 114 O GLY A 10 -0.066 4.671 -0.843 1.00 0.55 O ATOM 0 H GLY A 10 1.101 6.855 0.658 1.00 0.67 H new ATOM 0 HA2 GLY A 10 2.654 4.966 0.837 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.372 4.059 1.614 1.00 0.57 H new ATOM 118 N VAL A 11 1.903 3.668 -1.199 1.00 0.32 N ATOM 119 CA VAL A 11 1.528 3.157 -2.502 1.00 0.23 C ATOM 120 C VAL A 11 1.483 1.627 -2.448 1.00 0.18 C ATOM 121 O VAL A 11 1.606 1.042 -1.371 1.00 0.28 O ATOM 122 CB VAL A 11 2.514 3.636 -3.598 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.881 3.563 -4.979 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.992 5.055 -3.313 1.00 0.41 C ATOM 0 H VAL A 11 2.849 3.422 -0.906 1.00 0.32 H new ATOM 0 HA VAL A 11 0.542 3.541 -2.761 1.00 0.23 H new ATOM 0 HB VAL A 11 3.375 2.967 -3.582 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.597 3.905 -5.726 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.596 2.533 -5.195 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.996 4.198 -5.007 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.683 5.370 -4.095 1.00 0.41 H new ATOM 0 HG22 VAL A 11 2.136 5.730 -3.291 1.00 0.41 H new ATOM 0 HG23 VAL A 11 3.499 5.081 -2.349 1.00 0.41 H new ATOM 134 N CYS A 12 1.239 0.990 -3.580 1.00 0.15 N ATOM 135 CA CYS A 12 1.107 -0.457 -3.631 1.00 0.15 C ATOM 136 C CYS A 12 2.453 -1.141 -3.374 1.00 0.16 C ATOM 137 O CYS A 12 3.277 -1.270 -4.281 1.00 0.23 O ATOM 138 CB CYS A 12 0.564 -0.882 -4.991 1.00 0.17 C ATOM 139 SG CYS A 12 0.304 -2.660 -5.151 1.00 0.21 S ATOM 0 H CYS A 12 1.128 1.454 -4.481 1.00 0.15 H new ATOM 0 HA CYS A 12 0.411 -0.763 -2.850 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.381 -0.369 -5.171 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.257 -0.555 -5.766 1.00 0.17 H new ATOM 0 HG CYS A 12 -0.160 -2.926 -6.336 1.00 0.21 H new ATOM 195 N GLU A 17 3.776 -0.974 5.421 1.00 0.37 N ATOM 196 CA GLU A 17 3.181 -2.293 5.436 1.00 0.51 C ATOM 197 C GLU A 17 4.021 -3.272 4.624 1.00 0.39 C ATOM 198 O GLU A 17 3.823 -4.485 4.696 1.00 0.46 O ATOM 199 CB GLU A 17 1.750 -2.234 4.877 1.00 0.70 C ATOM 200 CG GLU A 17 1.661 -1.980 3.372 1.00 0.93 C ATOM 201 CD GLU A 17 1.907 -0.534 2.975 1.00 1.00 C ATOM 202 OE1 GLU A 17 2.157 0.296 3.871 1.00 1.52 O ATOM 203 OE2 GLU A 17 1.887 -0.223 1.765 1.00 1.26 O ATOM 0 HA GLU A 17 3.145 -2.643 6.468 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.247 -3.174 5.103 1.00 0.70 H new ATOM 0 HB3 GLU A 17 1.204 -1.447 5.397 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.387 -2.615 2.863 1.00 0.93 H new ATOM 0 HG3 GLU A 17 0.674 -2.280 3.021 1.00 0.93 H new ATOM 210 N CYS A 18 4.971 -2.744 3.867 1.00 0.24 N ATOM 211 CA CYS A 18 5.836 -3.574 3.048 1.00 0.16 C ATOM 212 C CYS A 18 7.305 -3.342 3.399 1.00 0.13 C ATOM 213 O CYS A 18 7.961 -4.216 3.972 1.00 0.22 O ATOM 214 CB CYS A 18 5.565 -3.301 1.571 1.00 0.22 C ATOM 215 SG CYS A 18 3.881 -3.721 1.069 1.00 0.35 S ATOM 0 H CYS A 18 5.161 -1.744 3.804 1.00 0.24 H new ATOM 0 HA CYS A 18 5.618 -4.623 3.250 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.747 -2.247 1.363 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.271 -3.871 0.967 1.00 0.22 H new ATOM 0 HG CYS A 18 3.727 -3.460 -0.195 1.00 0.35 H new ATOM 220 N ILE A 19 7.809 -2.147 3.115 1.00 0.12 N ATOM 221 CA ILE A 19 9.173 -1.800 3.482 1.00 0.16 C ATOM 222 C ILE A 19 9.170 -0.623 4.455 1.00 0.17 C ATOM 223 O ILE A 19 9.166 -0.817 5.673 1.00 0.26 O ATOM 224 CB ILE A 19 10.072 -1.474 2.255 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.184 -2.679 1.311 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.466 -1.054 2.710 1.00 0.31 C ATOM 227 CD1 ILE A 19 9.059 -2.796 0.308 1.00 1.03 C ATOM 0 H ILE A 19 7.296 -1.407 2.635 1.00 0.12 H new ATOM 0 HA ILE A 19 9.602 -2.680 3.961 1.00 0.16 H new ATOM 0 HB ILE A 19 9.604 -0.651 1.715 1.00 0.24 H new ATOM 0 HG12 ILE A 19 11.129 -2.616 0.772 1.00 0.33 H new ATOM 0 HG13 ILE A 19 10.218 -3.590 1.908 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.081 -0.830 1.838 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.392 -0.167 3.339 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.923 -1.864 3.278 1.00 0.31 H new ATOM 0 HD11 ILE A 19 9.219 -3.674 -0.317 1.00 1.03 H new ATOM 0 HD12 ILE A 19 8.110 -2.894 0.835 1.00 1.03 H new ATOM 0 HD13 ILE A 19 9.036 -1.904 -0.318 1.00 1.03 H new