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= -0.228 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 5.610 3.525 3.620 1.00 0.75 N ATOM 58 CA LEU A 5 6.931 4.069 3.305 1.00 0.89 C ATOM 59 C LEU A 5 8.031 2.985 3.219 1.00 0.83 C ATOM 60 O LEU A 5 8.947 3.128 2.410 1.00 1.18 O ATOM 61 CB LEU A 5 7.334 5.184 4.296 1.00 1.24 C ATOM 62 CG LEU A 5 7.354 4.813 5.783 1.00 1.68 C ATOM 63 CD1 LEU A 5 8.750 4.389 6.217 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.864 5.981 6.623 1.00 1.76 C ATOM 0 HA LEU A 5 6.845 4.505 2.310 1.00 0.89 H new ATOM 0 HB2 LEU A 5 8.327 5.540 4.021 1.00 1.24 H new ATOM 0 HB3 LEU A 5 6.648 6.020 4.164 1.00 1.24 H new ATOM 0 HG LEU A 5 6.683 3.968 5.936 1.00 1.68 H new ATOM 0 HD11 LEU A 5 8.739 4.131 7.276 1.00 2.45 H new ATOM 0 HD12 LEU A 5 9.064 3.523 5.635 1.00 2.45 H new ATOM 0 HD13 LEU A 5 9.448 5.210 6.051 1.00 2.45 H new ATOM 0 HD21 LEU A 5 6.883 5.704 7.677 1.00 1.76 H new ATOM 0 HD22 LEU A 5 7.512 6.842 6.462 1.00 1.76 H new ATOM 0 HD23 LEU A 5 5.844 6.235 6.333 1.00 1.76 H new ATOM 76 N PRO A 6 8.004 1.898 4.038 1.00 0.96 N ATOM 77 CA PRO A 6 9.049 0.883 4.004 1.00 1.54 C ATOM 78 C PRO A 6 8.672 -0.312 3.134 1.00 2.01 C ATOM 79 O PRO A 6 7.789 -0.219 2.276 1.00 1.95 O ATOM 80 CB PRO A 6 9.138 0.479 5.475 1.00 2.00 C ATOM 81 CG PRO A 6 7.740 0.603 5.989 1.00 1.83 C ATOM 82 CD PRO A 6 7.015 1.572 5.083 1.00 1.07 C ATOM 0 HA PRO A 6 9.983 1.245 3.575 1.00 1.54 H new ATOM 0 HB2 PRO A 6 9.511 -0.539 5.584 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.820 1.129 6.023 1.00 2.00 H new ATOM 0 HG2 PRO A 6 7.243 -0.367 5.991 1.00 1.83 H new ATOM 0 HG3 PRO A 6 7.739 0.964 7.018 1.00 1.83 H new ATOM 0 HD2 PRO A 6 6.118 1.123 4.656 1.00 1.07 H new ATOM 0 HD3 PRO A 6 6.699 2.464 5.625 1.00 1.07 H new ATOM 90 N GLY A 7 9.341 -1.432 3.359 1.00 2.70 N ATOM 91 CA GLY A 7 9.059 -2.623 2.595 1.00 3.34 C ATOM 92 C GLY A 7 8.440 -3.708 3.446 1.00 4.03 C ATOM 93 O GLY A 7 7.217 -3.815 3.532 1.00 4.79 O ATOM 0 H GLY A 7 10.075 -1.535 4.059 1.00 2.70 H new ATOM 0 HA2 GLY A 7 8.385 -2.376 1.775 1.00 3.34 H new ATOM 0 HA3 GLY A 7 9.981 -2.994 2.149 1.00 3.34 H new ATOM 97 N GLY A 8 9.286 -4.510 4.080 1.00 4.04 N ATOM 98 CA GLY A 8 8.803 -5.614 4.890 1.00 4.78 C ATOM 99 C GLY A 8 8.069 -6.636 4.049 1.00 4.38 C ATOM 100 O GLY A 8 6.991 -7.106 4.420 1.00 4.63 O ATOM 0 H GLY A 8 10.301 -4.416 4.048 1.00 4.04 H new ATOM 0 HA2 GLY A 8 9.643 -6.092 5.395 1.00 4.78 H new ATOM 0 HA3 GLY A 8 8.139 -5.234 5.666 1.00 4.78 H new ATOM 104 N GLY A 9 8.576 -6.848 2.845 1.00 3.95 N ATOM 105 CA GLY A 9 7.889 -7.674 1.878 1.00 3.48 C ATOM 106 C GLY A 9 7.650 -6.915 0.594 1.00 2.20 C ATOM 107 O GLY A 9 8.458 -6.978 -0.336 1.00 2.33 O ATOM 0 H GLY A 9 9.460 -6.458 2.519 1.00 3.95 H new ATOM 0 HA2 GLY A 9 8.479 -8.567 1.673 1.00 3.48 H new ATOM 0 HA3 GLY A 9 6.937 -8.008 2.290 1.00 3.48 H new ATOM 111 N GLY A 10 6.629 -6.083 0.606 1.00 1.34 N ATOM 112 CA GLY A 10 6.388 -5.188 -0.499 1.00 0.67 C ATOM 113 C GLY A 10 6.410 -3.747 -0.038 1.00 0.58 C ATOM 114 O GLY A 10 7.432 -3.065 -0.155 1.00 0.84 O ATOM 0 H GLY A 10 5.956 -6.010 1.369 1.00 1.34 H new ATOM 0 HA2 GLY A 10 7.145 -5.340 -1.268 1.00 0.67 H new ATOM 0 HA3 GLY A 10 5.423 -5.415 -0.953 1.00 0.67 H new ATOM 118 N VAL A 11 5.321 -3.333 0.598 1.00 0.40 N ATOM 119 CA VAL A 11 5.213 -2.008 1.203 1.00 0.36 C ATOM 120 C VAL A 11 4.306 -2.049 2.404 1.00 0.46 C ATOM 121 O VAL A 11 3.534 -2.989 2.597 1.00 1.11 O ATOM 122 CB VAL A 11 4.644 -0.933 0.240 1.00 0.43 C ATOM 123 CG1 VAL A 11 5.655 -0.548 -0.824 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.353 -1.417 -0.404 1.00 0.55 C ATOM 0 H VAL A 11 4.485 -3.907 0.710 1.00 0.40 H new ATOM 0 HA VAL A 11 6.233 -1.733 1.473 1.00 0.36 H new ATOM 0 HB VAL A 11 4.427 -0.044 0.832 1.00 0.43 H new ATOM 0 HG11 VAL A 11 5.222 0.207 -1.481 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.549 -0.145 -0.348 1.00 0.61 H new ATOM 0 HG13 VAL A 11 5.921 -1.429 -1.409 1.00 0.61 H new ATOM 0 HG21 VAL A 11 2.971 -0.648 -1.075 1.00 0.55 H new ATOM 0 HG22 VAL A 11 3.548 -2.328 -0.969 1.00 0.55 H new ATOM 0 HG23 VAL A 11 2.614 -1.622 0.371 1.00 0.55 H new ATOM 134 N CYS A 12 4.271 -0.929 3.069 1.00 0.33 N ATOM 135 CA CYS A 12 3.299 -0.670 4.089 1.00 0.28 C ATOM 136 C CYS A 12 1.949 -0.432 3.426 1.00 0.27 C ATOM 137 O CYS A 12 1.882 0.231 2.388 1.00 0.54 O ATOM 138 CB CYS A 12 3.774 0.556 4.847 1.00 0.38 C ATOM 139 SG CYS A 12 2.506 1.469 5.733 1.00 0.40 S ATOM 0 H CYS A 12 4.925 -0.162 2.915 1.00 0.33 H new ATOM 0 HA CYS A 12 3.187 -1.505 4.780 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.537 0.245 5.561 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.255 1.232 4.141 1.00 0.38 H new ATOM 0 HG CYS A 12 3.045 2.487 6.336 1.00 0.40 H new ATOM 195 N GLU A 17 -6.002 -3.082 1.952 1.00 0.25 N ATOM 196 CA GLU A 17 -6.016 -2.609 3.327 1.00 0.31 C ATOM 197 C GLU A 17 -5.564 -1.152 3.405 1.00 0.28 C ATOM 198 O GLU A 17 -6.015 -0.398 4.266 1.00 0.36 O ATOM 199 CB GLU A 17 -5.098 -3.480 4.190 1.00 0.38 C ATOM 200 CG GLU A 17 -5.173 -3.172 5.678 1.00 0.49 C ATOM 201 CD GLU A 17 -6.513 -3.534 6.293 1.00 1.43 C ATOM 202 OE1 GLU A 17 -7.372 -4.083 5.571 1.00 2.36 O ATOM 203 OE2 GLU A 17 -6.727 -3.250 7.490 1.00 1.79 O ATOM 0 HA GLU A 17 -7.038 -2.677 3.701 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.355 -4.528 4.033 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -4.069 -3.350 3.854 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.383 -3.716 6.196 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.983 -2.110 5.833 1.00 0.49 H new ATOM 210 N CYS A 18 -4.679 -0.758 2.496 1.00 0.21 N ATOM 211 CA CYS A 18 -4.174 0.605 2.480 1.00 0.22 C ATOM 212 C CYS A 18 -4.000 1.125 1.057 1.00 0.24 C ATOM 213 O CYS A 18 -4.744 1.996 0.602 1.00 0.30 O ATOM 214 CB CYS A 18 -2.816 0.686 3.157 1.00 0.23 C ATOM 215 SG CYS A 18 -2.649 -0.229 4.703 1.00 0.27 S ATOM 0 H CYS A 18 -4.300 -1.361 1.766 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.909 1.210 3.011 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -2.062 0.323 2.459 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.591 1.735 3.352 1.00 0.23 H new ATOM 0 HG CYS A 18 -1.446 -0.076 5.170 1.00 0.27 H new ATOM 220 N ILE A 19 -2.858 0.766 0.466 1.00 0.26 N ATOM 221 CA ILE A 19 -2.415 1.357 -0.784 1.00 0.34 C ATOM 222 C ILE A 19 -3.301 0.912 -1.951 1.00 0.40 C ATOM 223 O ILE A 19 -3.513 1.657 -2.909 1.00 0.56 O ATOM 224 CB ILE A 19 -0.918 1.021 -1.062 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.179 2.231 -1.638 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.756 -0.185 -1.984 1.00 1.21 C ATOM 227 CD1 ILE A 19 -0.610 2.603 -3.033 1.00 1.88 C ATOM 0 H ILE A 19 -2.223 0.062 0.843 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.506 2.439 -0.690 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.473 0.762 -0.101 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -0.334 3.086 -0.980 1.00 1.36 H new ATOM 0 HG13 ILE A 19 0.891 2.023 -1.642 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.304 -0.379 -2.147 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.218 -1.059 -1.525 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.238 0.020 -2.940 1.00 1.21 H new ATOM 0 HD11 ILE A 19 -0.041 3.469 -3.371 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.429 1.765 -3.706 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -1.673 2.845 -3.033 1.00 1.88 H new