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= -0.51 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 5.587 3.878 4.517 1.00 0.75 N ATOM 58 CA LEU A 5 6.886 4.508 4.295 1.00 0.89 C ATOM 59 C LEU A 5 7.467 4.097 2.937 1.00 0.83 C ATOM 60 O LEU A 5 7.636 4.946 2.061 1.00 1.18 O ATOM 61 CB LEU A 5 7.862 4.185 5.434 1.00 1.24 C ATOM 62 CG LEU A 5 7.694 5.018 6.711 1.00 1.68 C ATOM 63 CD1 LEU A 5 7.971 6.484 6.429 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.306 4.848 7.312 1.00 1.76 C ATOM 0 HA LEU A 5 6.737 5.588 4.285 1.00 0.89 H new ATOM 0 HB2 LEU A 5 7.754 3.132 5.693 1.00 1.24 H new ATOM 0 HB3 LEU A 5 8.879 4.320 5.065 1.00 1.24 H new ATOM 0 HG LEU A 5 8.419 4.655 7.440 1.00 1.68 H new ATOM 0 HD11 LEU A 5 7.847 7.061 7.346 1.00 2.45 H new ATOM 0 HD12 LEU A 5 8.992 6.598 6.064 1.00 2.45 H new ATOM 0 HD13 LEU A 5 7.273 6.848 5.675 1.00 2.45 H new ATOM 0 HD21 LEU A 5 6.224 5.453 8.215 1.00 1.76 H new ATOM 0 HD22 LEU A 5 5.555 5.170 6.590 1.00 1.76 H new ATOM 0 HD23 LEU A 5 6.144 3.799 7.562 1.00 1.76 H new ATOM 76 N PRO A 6 7.666 2.788 2.680 1.00 0.96 N ATOM 77 CA PRO A 6 8.094 2.329 1.366 1.00 1.54 C ATOM 78 C PRO A 6 6.939 2.377 0.361 1.00 2.01 C ATOM 79 O PRO A 6 5.769 2.268 0.742 1.00 1.95 O ATOM 80 CB PRO A 6 8.543 0.893 1.628 1.00 2.00 C ATOM 81 CG PRO A 6 7.703 0.433 2.768 1.00 1.83 C ATOM 82 CD PRO A 6 7.382 1.656 3.589 1.00 1.07 C ATOM 0 HA PRO A 6 8.879 2.947 0.931 1.00 1.54 H new ATOM 0 HB2 PRO A 6 8.395 0.266 0.749 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.604 0.849 1.875 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.790 -0.043 2.409 1.00 1.83 H new ATOM 0 HG3 PRO A 6 8.234 -0.307 3.367 1.00 1.83 H new ATOM 0 HD2 PRO A 6 6.341 1.657 3.913 1.00 1.07 H new ATOM 0 HD3 PRO A 6 7.996 1.704 4.489 1.00 1.07 H new ATOM 90 N GLY A 7 7.263 2.597 -0.906 1.00 2.70 N ATOM 91 CA GLY A 7 6.233 2.710 -1.925 1.00 3.34 C ATOM 92 C GLY A 7 6.544 1.903 -3.172 1.00 4.03 C ATOM 93 O GLY A 7 6.127 2.266 -4.273 1.00 4.79 O ATOM 0 H GLY A 7 8.218 2.699 -1.248 1.00 2.70 H new ATOM 0 HA2 GLY A 7 5.281 2.377 -1.511 1.00 3.34 H new ATOM 0 HA3 GLY A 7 6.112 3.758 -2.198 1.00 3.34 H new ATOM 97 N GLY A 8 7.290 0.818 -3.009 1.00 4.04 N ATOM 98 CA GLY A 8 7.676 0.003 -4.146 1.00 4.78 C ATOM 99 C GLY A 8 6.913 -1.306 -4.224 1.00 4.38 C ATOM 100 O GLY A 8 5.858 -1.376 -4.855 1.00 4.63 O ATOM 0 H GLY A 8 7.636 0.487 -2.108 1.00 4.04 H new ATOM 0 HA2 GLY A 8 7.512 0.568 -5.063 1.00 4.78 H new ATOM 0 HA3 GLY A 8 8.744 -0.208 -4.089 1.00 4.78 H new ATOM 104 N GLY A 9 7.446 -2.350 -3.602 1.00 3.95 N ATOM 105 CA GLY A 9 6.812 -3.654 -3.665 1.00 3.48 C ATOM 106 C GLY A 9 6.228 -4.079 -2.337 1.00 2.20 C ATOM 107 O GLY A 9 5.108 -3.691 -1.999 1.00 2.33 O ATOM 0 H GLY A 9 8.306 -2.318 -3.055 1.00 3.95 H new ATOM 0 HA2 GLY A 9 6.022 -3.634 -4.416 1.00 3.48 H new ATOM 0 HA3 GLY A 9 7.543 -4.394 -3.990 1.00 3.48 H new ATOM 111 N GLY A 10 7.002 -4.833 -1.563 1.00 1.34 N ATOM 112 CA GLY A 10 6.563 -5.247 -0.242 1.00 0.67 C ATOM 113 C GLY A 10 6.542 -4.087 0.726 1.00 0.58 C ATOM 114 O GLY A 10 7.562 -3.756 1.333 1.00 0.84 O ATOM 0 H GLY A 10 7.929 -5.166 -1.828 1.00 1.34 H new ATOM 0 HA2 GLY A 10 5.566 -5.684 -0.309 1.00 0.67 H new ATOM 0 HA3 GLY A 10 7.227 -6.025 0.136 1.00 0.67 H new ATOM 118 N VAL A 11 5.435 -3.368 0.738 1.00 0.40 N ATOM 119 CA VAL A 11 5.351 -2.126 1.479 1.00 0.36 C ATOM 120 C VAL A 11 4.262 -2.145 2.520 1.00 0.46 C ATOM 121 O VAL A 11 3.405 -3.028 2.554 1.00 1.11 O ATOM 122 CB VAL A 11 5.093 -0.928 0.542 1.00 0.43 C ATOM 123 CG1 VAL A 11 6.238 -0.779 -0.444 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.772 -1.092 -0.197 1.00 0.55 C ATOM 0 H VAL A 11 4.581 -3.624 0.242 1.00 0.40 H new ATOM 0 HA VAL A 11 6.316 -2.018 1.975 1.00 0.36 H new ATOM 0 HB VAL A 11 5.031 -0.024 1.148 1.00 0.43 H new ATOM 0 HG11 VAL A 11 6.045 0.070 -1.100 1.00 0.61 H new ATOM 0 HG12 VAL A 11 7.168 -0.613 0.100 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.325 -1.687 -1.041 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.612 -0.235 -0.851 1.00 0.55 H new ATOM 0 HG22 VAL A 11 3.800 -2.004 -0.794 1.00 0.55 H new ATOM 0 HG23 VAL A 11 2.957 -1.155 0.524 1.00 0.55 H new ATOM 134 N CYS A 12 4.237 -1.059 3.246 1.00 0.33 N ATOM 135 CA CYS A 12 3.178 -0.751 4.160 1.00 0.28 C ATOM 136 C CYS A 12 1.914 -0.433 3.372 1.00 0.27 C ATOM 137 O CYS A 12 1.978 0.259 2.353 1.00 0.54 O ATOM 138 CB CYS A 12 3.652 0.444 4.977 1.00 0.38 C ATOM 139 SG CYS A 12 2.365 1.442 5.738 1.00 0.40 S ATOM 0 H CYS A 12 4.970 -0.351 3.215 1.00 0.33 H new ATOM 0 HA CYS A 12 2.942 -1.584 4.822 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.315 0.081 5.763 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.248 1.088 4.330 1.00 0.38 H new ATOM 0 HG CYS A 12 2.909 2.419 6.401 1.00 0.40 H new ATOM 195 N GLU A 17 -5.713 -3.168 2.149 1.00 0.25 N ATOM 196 CA GLU A 17 -5.649 -2.687 3.519 1.00 0.31 C ATOM 197 C GLU A 17 -5.291 -1.202 3.544 1.00 0.28 C ATOM 198 O GLU A 17 -5.721 -0.465 4.432 1.00 0.36 O ATOM 199 CB GLU A 17 -4.616 -3.484 4.311 1.00 0.38 C ATOM 200 CG GLU A 17 -4.696 -3.282 5.813 1.00 0.49 C ATOM 201 CD GLU A 17 -5.999 -3.779 6.395 1.00 1.43 C ATOM 202 OE1 GLU A 17 -7.043 -3.138 6.163 1.00 2.36 O ATOM 203 OE2 GLU A 17 -5.986 -4.828 7.070 1.00 1.79 O ATOM 0 HA GLU A 17 -6.628 -2.821 3.979 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -4.744 -4.544 4.090 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.619 -3.205 3.970 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -3.866 -3.803 6.291 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.581 -2.222 6.041 1.00 0.49 H new ATOM 210 N CYS A 18 -4.548 -0.757 2.533 1.00 0.21 N ATOM 211 CA CYS A 18 -4.194 0.649 2.417 1.00 0.22 C ATOM 212 C CYS A 18 -4.172 1.108 0.962 1.00 0.24 C ATOM 213 O CYS A 18 -5.040 1.863 0.528 1.00 0.30 O ATOM 214 CB CYS A 18 -2.819 0.928 3.014 1.00 0.23 C ATOM 215 SG CYS A 18 -2.431 0.013 4.522 1.00 0.27 S ATOM 0 H CYS A 18 -4.183 -1.349 1.787 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.959 1.198 2.966 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -2.062 0.698 2.264 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.743 1.994 3.226 1.00 0.23 H new ATOM 0 HG CYS A 18 -1.239 0.334 4.930 1.00 0.27 H new ATOM 220 N ILE A 19 -3.049 0.831 0.292 1.00 0.26 N ATOM 221 CA ILE A 19 -2.764 1.427 -1.002 1.00 0.34 C ATOM 222 C ILE A 19 -3.787 0.995 -2.065 1.00 0.40 C ATOM 223 O ILE A 19 -4.127 1.761 -2.967 1.00 0.56 O ATOM 224 CB ILE A 19 -1.314 1.106 -1.469 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.750 2.231 -2.344 1.00 1.36 C ATOM 226 CG2 ILE A 19 -1.238 -0.225 -2.206 1.00 1.21 C ATOM 227 CD1 ILE A 19 -1.213 2.197 -3.779 1.00 1.88 C ATOM 0 H ILE A 19 -2.326 0.196 0.631 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.848 2.507 -0.881 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.702 1.027 -0.570 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -1.030 3.190 -1.907 1.00 1.36 H new ATOM 0 HG13 ILE A 19 0.339 2.178 -2.325 1.00 1.36 H new ATOM 0 HG21 ILE A 19 -0.210 -0.412 -2.515 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.569 -1.026 -1.545 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.881 -0.191 -3.086 1.00 1.21 H new ATOM 0 HD11 ILE A 19 -0.766 3.028 -4.325 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.909 1.256 -4.237 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -2.299 2.283 -3.813 1.00 1.88 H new