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= -0.0961 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 4.687 3.114 3.649 1.00 0.75 N ATOM 58 CA LEU A 5 6.013 3.534 3.192 1.00 0.89 C ATOM 59 C LEU A 5 7.139 2.504 3.427 1.00 0.83 C ATOM 60 O LEU A 5 8.044 2.416 2.598 1.00 1.18 O ATOM 61 CB LEU A 5 6.406 4.865 3.845 1.00 1.24 C ATOM 62 CG LEU A 5 5.601 6.090 3.396 1.00 1.68 C ATOM 63 CD1 LEU A 5 4.248 6.141 4.086 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.380 7.365 3.665 1.00 1.76 C ATOM 0 HA LEU A 5 5.916 3.639 2.111 1.00 0.89 H new ATOM 0 HB2 LEU A 5 6.304 4.762 4.925 1.00 1.24 H new ATOM 0 HB3 LEU A 5 7.460 5.051 3.641 1.00 1.24 H new ATOM 0 HG LEU A 5 5.429 6.004 2.323 1.00 1.68 H new ATOM 0 HD11 LEU A 5 3.700 7.020 3.748 1.00 2.45 H new ATOM 0 HD12 LEU A 5 3.681 5.243 3.841 1.00 2.45 H new ATOM 0 HD13 LEU A 5 4.392 6.196 5.165 1.00 2.45 H new ATOM 0 HD21 LEU A 5 5.794 8.225 3.340 1.00 1.76 H new ATOM 0 HD22 LEU A 5 6.585 7.448 4.732 1.00 1.76 H new ATOM 0 HD23 LEU A 5 7.321 7.339 3.116 1.00 1.76 H new ATOM 76 N PRO A 6 7.185 1.782 4.574 1.00 0.96 N ATOM 77 CA PRO A 6 8.313 0.889 4.885 1.00 1.54 C ATOM 78 C PRO A 6 8.387 -0.314 3.956 1.00 2.01 C ATOM 79 O PRO A 6 7.379 -0.738 3.395 1.00 1.95 O ATOM 80 CB PRO A 6 8.059 0.439 6.325 1.00 2.00 C ATOM 81 CG PRO A 6 6.616 0.692 6.566 1.00 1.83 C ATOM 82 CD PRO A 6 6.237 1.852 5.691 1.00 1.07 C ATOM 0 HA PRO A 6 9.265 1.404 4.756 1.00 1.54 H new ATOM 0 HB2 PRO A 6 8.301 -0.616 6.456 1.00 2.00 H new ATOM 0 HB3 PRO A 6 8.679 0.997 7.027 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.021 -0.189 6.323 1.00 1.83 H new ATOM 0 HG3 PRO A 6 6.432 0.921 7.616 1.00 1.83 H new ATOM 0 HD2 PRO A 6 5.207 1.770 5.345 1.00 1.07 H new ATOM 0 HD3 PRO A 6 6.320 2.798 6.226 1.00 1.07 H new ATOM 90 N GLY A 7 9.594 -0.832 3.775 1.00 2.70 N ATOM 91 CA GLY A 7 9.794 -1.947 2.877 1.00 3.34 C ATOM 92 C GLY A 7 10.344 -3.171 3.574 1.00 4.03 C ATOM 93 O GLY A 7 11.552 -3.405 3.568 1.00 4.79 O ATOM 0 H GLY A 7 10.440 -0.497 4.237 1.00 2.70 H new ATOM 0 HA2 GLY A 7 8.846 -2.200 2.403 1.00 3.34 H new ATOM 0 HA3 GLY A 7 10.478 -1.649 2.082 1.00 3.34 H new ATOM 97 N GLY A 8 9.453 -3.989 4.110 1.00 4.04 N ATOM 98 CA GLY A 8 9.867 -5.237 4.718 1.00 4.78 C ATOM 99 C GLY A 8 9.341 -6.419 3.937 1.00 4.38 C ATOM 100 O GLY A 8 10.090 -7.326 3.575 1.00 4.63 O ATOM 0 H GLY A 8 8.449 -3.812 4.135 1.00 4.04 H new ATOM 0 HA2 GLY A 8 10.955 -5.281 4.763 1.00 4.78 H new ATOM 0 HA3 GLY A 8 9.504 -5.284 5.745 1.00 4.78 H new ATOM 104 N GLY A 9 8.083 -6.319 3.543 1.00 3.95 N ATOM 105 CA GLY A 9 7.490 -7.293 2.654 1.00 3.48 C ATOM 106 C GLY A 9 7.037 -6.619 1.383 1.00 2.20 C ATOM 107 O GLY A 9 5.927 -6.850 0.900 1.00 2.33 O ATOM 0 H GLY A 9 7.454 -5.569 3.828 1.00 3.95 H new ATOM 0 HA2 GLY A 9 8.213 -8.075 2.423 1.00 3.48 H new ATOM 0 HA3 GLY A 9 6.643 -7.775 3.142 1.00 3.48 H new ATOM 111 N GLY A 10 7.836 -5.648 0.953 1.00 1.34 N ATOM 112 CA GLY A 10 7.460 -4.796 -0.150 1.00 0.67 C ATOM 113 C GLY A 10 7.221 -3.383 0.330 1.00 0.58 C ATOM 114 O GLY A 10 8.159 -2.598 0.463 1.00 0.84 O ATOM 0 H GLY A 10 8.748 -5.438 1.358 1.00 1.34 H new ATOM 0 HA2 GLY A 10 8.245 -4.802 -0.906 1.00 0.67 H new ATOM 0 HA3 GLY A 10 6.558 -5.183 -0.625 1.00 0.67 H new ATOM 118 N VAL A 11 5.986 -3.115 0.720 1.00 0.40 N ATOM 119 CA VAL A 11 5.605 -1.856 1.347 1.00 0.36 C ATOM 120 C VAL A 11 4.438 -2.070 2.265 1.00 0.46 C ATOM 121 O VAL A 11 3.570 -2.910 2.018 1.00 1.11 O ATOM 122 CB VAL A 11 5.219 -0.758 0.329 1.00 0.43 C ATOM 123 CG1 VAL A 11 6.449 -0.003 -0.148 1.00 0.61 C ATOM 124 CG2 VAL A 11 4.469 -1.360 -0.850 1.00 0.55 C ATOM 0 H VAL A 11 5.211 -3.769 0.610 1.00 0.40 H new ATOM 0 HA VAL A 11 6.484 -1.516 1.894 1.00 0.36 H new ATOM 0 HB VAL A 11 4.560 -0.049 0.830 1.00 0.43 H new ATOM 0 HG11 VAL A 11 6.151 0.764 -0.863 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.941 0.467 0.704 1.00 0.61 H new ATOM 0 HG13 VAL A 11 7.139 -0.697 -0.627 1.00 0.61 H new ATOM 0 HG21 VAL A 11 4.206 -0.571 -1.555 1.00 0.55 H new ATOM 0 HG22 VAL A 11 5.102 -2.095 -1.347 1.00 0.55 H new ATOM 0 HG23 VAL A 11 3.561 -1.846 -0.494 1.00 0.55 H new ATOM 134 N CYS A 12 4.399 -1.250 3.277 1.00 0.33 N ATOM 135 CA CYS A 12 3.286 -1.190 4.180 1.00 0.28 C ATOM 136 C CYS A 12 2.009 -0.827 3.427 1.00 0.27 C ATOM 137 O CYS A 12 2.060 -0.150 2.396 1.00 0.54 O ATOM 138 CB CYS A 12 3.635 -0.173 5.259 1.00 0.38 C ATOM 139 SG CYS A 12 2.250 0.774 5.913 1.00 0.40 S ATOM 0 H CYS A 12 5.149 -0.596 3.500 1.00 0.33 H new ATOM 0 HA CYS A 12 3.097 -2.158 4.645 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.116 -0.697 6.085 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.369 0.523 4.853 1.00 0.38 H new ATOM 0 HG CYS A 12 2.679 1.599 6.821 1.00 0.40 H new ATOM 195 N GLU A 17 -6.062 -2.869 2.075 1.00 0.25 N ATOM 196 CA GLU A 17 -6.076 -2.374 3.442 1.00 0.31 C ATOM 197 C GLU A 17 -5.549 -0.941 3.508 1.00 0.28 C ATOM 198 O GLU A 17 -6.007 -0.136 4.322 1.00 0.36 O ATOM 199 CB GLU A 17 -5.241 -3.286 4.349 1.00 0.38 C ATOM 200 CG GLU A 17 -5.323 -2.928 5.824 1.00 0.49 C ATOM 201 CD GLU A 17 -4.471 -3.832 6.688 1.00 1.43 C ATOM 202 OE1 GLU A 17 -4.697 -5.060 6.669 1.00 1.79 O ATOM 203 OE2 GLU A 17 -3.572 -3.319 7.391 1.00 2.36 O ATOM 0 HA GLU A 17 -7.108 -2.377 3.793 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.572 -4.316 4.216 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -4.199 -3.242 4.032 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -5.006 -1.894 5.962 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -6.361 -2.989 6.152 1.00 0.49 H new ATOM 210 N CYS A 18 -4.607 -0.611 2.632 1.00 0.21 N ATOM 211 CA CYS A 18 -4.061 0.736 2.602 1.00 0.22 C ATOM 212 C CYS A 18 -3.915 1.258 1.179 1.00 0.24 C ATOM 213 O CYS A 18 -4.724 2.062 0.717 1.00 0.30 O ATOM 214 CB CYS A 18 -2.688 0.791 3.254 1.00 0.23 C ATOM 215 SG CYS A 18 -2.484 -0.219 4.730 1.00 0.27 S ATOM 0 H CYS A 18 -4.211 -1.250 1.942 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.768 1.357 3.152 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.944 0.482 2.519 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.470 1.827 3.512 1.00 0.23 H new ATOM 0 HG CYS A 18 -1.273 -0.084 5.184 1.00 0.27 H new ATOM 220 N ILE A 19 -2.765 0.952 0.577 1.00 0.26 N ATOM 221 CA ILE A 19 -2.370 1.555 -0.683 1.00 0.34 C ATOM 222 C ILE A 19 -3.321 1.143 -1.815 1.00 0.40 C ATOM 223 O ILE A 19 -3.541 1.894 -2.768 1.00 0.56 O ATOM 224 CB ILE A 19 -0.896 1.197 -1.033 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.130 2.438 -1.501 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.803 0.085 -2.076 1.00 1.21 C ATOM 227 CD1 ILE A 19 -0.677 3.044 -2.762 1.00 1.88 C ATOM 0 H ILE A 19 -2.091 0.284 0.950 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.435 2.637 -0.571 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.434 0.823 -0.119 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -0.151 3.187 -0.709 1.00 1.36 H new ATOM 0 HG13 ILE A 19 0.915 2.171 -1.660 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.245 -0.129 -2.287 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.287 -0.814 -1.694 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.300 0.403 -2.992 1.00 1.21 H new ATOM 0 HD11 ILE A 19 -0.085 3.918 -3.032 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.631 2.311 -3.568 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -1.713 3.343 -2.602 1.00 1.88 H new