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= -0.223 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 5.607 3.552 5.000 1.00 0.75 N ATOM 58 CA LEU A 5 6.971 4.075 5.075 1.00 0.89 C ATOM 59 C LEU A 5 7.835 3.593 3.897 1.00 0.83 C ATOM 60 O LEU A 5 8.441 4.413 3.206 1.00 1.18 O ATOM 61 CB LEU A 5 7.632 3.702 6.408 1.00 1.24 C ATOM 62 CG LEU A 5 6.963 4.288 7.652 1.00 1.68 C ATOM 63 CD1 LEU A 5 7.650 3.785 8.910 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.984 5.807 7.606 1.00 1.76 C ATOM 0 HA LEU A 5 6.900 5.161 5.013 1.00 0.89 H new ATOM 0 HB2 LEU A 5 7.643 2.616 6.498 1.00 1.24 H new ATOM 0 HB3 LEU A 5 8.671 4.031 6.385 1.00 1.24 H new ATOM 0 HG LEU A 5 5.924 3.960 7.670 1.00 1.68 H new ATOM 0 HD11 LEU A 5 7.162 4.211 9.786 1.00 2.45 H new ATOM 0 HD12 LEU A 5 7.584 2.698 8.951 1.00 2.45 H new ATOM 0 HD13 LEU A 5 8.698 4.084 8.897 1.00 2.45 H new ATOM 0 HD21 LEU A 5 6.503 6.205 8.500 1.00 1.76 H new ATOM 0 HD22 LEU A 5 8.016 6.155 7.563 1.00 1.76 H new ATOM 0 HD23 LEU A 5 6.448 6.152 6.722 1.00 1.76 H new ATOM 76 N PRO A 6 7.922 2.264 3.644 1.00 0.96 N ATOM 77 CA PRO A 6 8.733 1.734 2.541 1.00 1.54 C ATOM 78 C PRO A 6 8.203 2.156 1.172 1.00 2.01 C ATOM 79 O PRO A 6 7.007 2.393 1.005 1.00 1.95 O ATOM 80 CB PRO A 6 8.637 0.215 2.708 1.00 2.00 C ATOM 81 CG PRO A 6 7.396 -0.007 3.497 1.00 1.83 C ATOM 82 CD PRO A 6 7.258 1.184 4.398 1.00 1.07 C ATOM 0 HA PRO A 6 9.755 2.111 2.579 1.00 1.54 H new ATOM 0 HB2 PRO A 6 8.585 -0.286 1.741 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.510 -0.181 3.226 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.530 -0.103 2.842 1.00 1.83 H new ATOM 0 HG3 PRO A 6 7.462 -0.928 4.076 1.00 1.83 H new ATOM 0 HD2 PRO A 6 6.212 1.418 4.597 1.00 1.07 H new ATOM 0 HD3 PRO A 6 7.736 1.015 5.363 1.00 1.07 H new ATOM 90 N GLY A 7 9.100 2.256 0.199 1.00 2.70 N ATOM 91 CA GLY A 7 8.709 2.647 -1.141 1.00 3.34 C ATOM 92 C GLY A 7 9.198 1.669 -2.191 1.00 4.03 C ATOM 93 O GLY A 7 9.485 2.057 -3.325 1.00 4.79 O ATOM 0 H GLY A 7 10.096 2.072 0.316 1.00 2.70 H new ATOM 0 HA2 GLY A 7 7.623 2.720 -1.193 1.00 3.34 H new ATOM 0 HA3 GLY A 7 9.106 3.639 -1.358 1.00 3.34 H new ATOM 97 N GLY A 8 9.322 0.408 -1.806 1.00 4.04 N ATOM 98 CA GLY A 8 9.795 -0.610 -2.723 1.00 4.78 C ATOM 99 C GLY A 8 8.747 -1.667 -3.000 1.00 4.38 C ATOM 100 O GLY A 8 7.581 -1.346 -3.223 1.00 4.63 O ATOM 0 H GLY A 8 9.102 0.069 -0.869 1.00 4.04 H new ATOM 0 HA2 GLY A 8 10.091 -0.141 -3.661 1.00 4.78 H new ATOM 0 HA3 GLY A 8 10.685 -1.084 -2.308 1.00 4.78 H new ATOM 104 N GLY A 9 9.168 -2.923 -3.000 1.00 3.95 N ATOM 105 CA GLY A 9 8.253 -4.021 -3.247 1.00 3.48 C ATOM 106 C GLY A 9 7.294 -4.248 -2.093 1.00 2.20 C ATOM 107 O GLY A 9 6.173 -3.735 -2.094 1.00 2.33 O ATOM 0 H GLY A 9 10.134 -3.204 -2.832 1.00 3.95 H new ATOM 0 HA2 GLY A 9 7.684 -3.818 -4.154 1.00 3.48 H new ATOM 0 HA3 GLY A 9 8.824 -4.932 -3.426 1.00 3.48 H new ATOM 111 N GLY A 10 7.740 -5.012 -1.102 1.00 1.34 N ATOM 112 CA GLY A 10 6.925 -5.272 0.072 1.00 0.67 C ATOM 113 C GLY A 10 6.779 -4.043 0.945 1.00 0.58 C ATOM 114 O GLY A 10 7.652 -3.744 1.762 1.00 0.84 O ATOM 0 H GLY A 10 8.657 -5.459 -1.091 1.00 1.34 H new ATOM 0 HA2 GLY A 10 5.938 -5.614 -0.240 1.00 0.67 H new ATOM 0 HA3 GLY A 10 7.373 -6.078 0.653 1.00 0.67 H new ATOM 118 N VAL A 11 5.720 -3.285 0.712 1.00 0.40 N ATOM 119 CA VAL A 11 5.516 -2.031 1.418 1.00 0.36 C ATOM 120 C VAL A 11 4.414 -2.126 2.444 1.00 0.46 C ATOM 121 O VAL A 11 3.792 -3.172 2.644 1.00 1.11 O ATOM 122 CB VAL A 11 5.174 -0.873 0.456 1.00 0.43 C ATOM 123 CG1 VAL A 11 6.366 -0.531 -0.417 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.965 -1.224 -0.401 1.00 0.55 C ATOM 0 H VAL A 11 4.989 -3.516 0.040 1.00 0.40 H new ATOM 0 HA VAL A 11 6.463 -1.826 1.918 1.00 0.36 H new ATOM 0 HB VAL A 11 4.926 0.004 1.054 1.00 0.43 H new ATOM 0 HG11 VAL A 11 6.103 0.287 -1.087 1.00 0.61 H new ATOM 0 HG12 VAL A 11 7.203 -0.230 0.212 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.649 -1.404 -1.004 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.741 -0.394 -1.072 1.00 0.55 H new ATOM 0 HG22 VAL A 11 4.182 -2.117 -0.988 1.00 0.55 H new ATOM 0 HG23 VAL A 11 3.105 -1.413 0.242 1.00 0.55 H new ATOM 134 N CYS A 12 4.170 -0.991 3.055 1.00 0.33 N ATOM 135 CA CYS A 12 3.121 -0.821 4.019 1.00 0.28 C ATOM 136 C CYS A 12 1.820 -0.515 3.298 1.00 0.27 C ATOM 137 O CYS A 12 1.836 0.106 2.234 1.00 0.54 O ATOM 138 CB CYS A 12 3.549 0.311 4.945 1.00 0.38 C ATOM 139 SG CYS A 12 2.216 1.290 5.653 1.00 0.40 S ATOM 0 H CYS A 12 4.711 -0.143 2.888 1.00 0.33 H new ATOM 0 HA CYS A 12 2.951 -1.723 4.607 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.135 -0.114 5.760 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.210 0.978 4.391 1.00 0.38 H new ATOM 0 HG CYS A 12 2.716 2.214 6.419 1.00 0.40 H new ATOM 195 N GLU A 17 -5.820 -3.289 2.054 1.00 0.25 N ATOM 196 CA GLU A 17 -5.808 -2.850 3.442 1.00 0.31 C ATOM 197 C GLU A 17 -5.466 -1.362 3.538 1.00 0.28 C ATOM 198 O GLU A 17 -5.968 -0.654 4.413 1.00 0.36 O ATOM 199 CB GLU A 17 -4.809 -3.686 4.245 1.00 0.38 C ATOM 200 CG GLU A 17 -4.893 -3.473 5.746 1.00 0.49 C ATOM 201 CD GLU A 17 -3.960 -4.386 6.516 1.00 1.43 C ATOM 202 OE1 GLU A 17 -4.070 -5.623 6.367 1.00 1.79 O ATOM 203 OE2 GLU A 17 -3.098 -3.873 7.259 1.00 2.36 O ATOM 0 HA GLU A 17 -6.804 -2.993 3.862 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -4.976 -4.741 4.028 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.799 -3.448 3.910 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.652 -2.435 5.976 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -5.917 -3.643 6.077 1.00 0.49 H new ATOM 210 N CYS A 18 -4.662 -0.873 2.601 1.00 0.21 N ATOM 211 CA CYS A 18 -4.325 0.544 2.573 1.00 0.22 C ATOM 212 C CYS A 18 -4.328 1.107 1.160 1.00 0.24 C ATOM 213 O CYS A 18 -5.222 1.873 0.798 1.00 0.30 O ATOM 214 CB CYS A 18 -2.954 0.800 3.170 1.00 0.23 C ATOM 215 SG CYS A 18 -2.581 -0.137 4.665 1.00 0.27 S ATOM 0 H CYS A 18 -4.236 -1.429 1.859 1.00 0.21 H new ATOM 0 HA CYS A 18 -5.094 1.041 3.165 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -2.199 0.570 2.418 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.866 1.863 3.395 1.00 0.23 H new ATOM 0 HG CYS A 18 -1.386 0.164 5.079 1.00 0.27 H new ATOM 220 N ILE A 19 -3.201 0.927 0.464 1.00 0.26 N ATOM 221 CA ILE A 19 -2.968 1.629 -0.783 1.00 0.34 C ATOM 222 C ILE A 19 -3.925 1.175 -1.881 1.00 0.40 C ATOM 223 O ILE A 19 -4.199 1.912 -2.828 1.00 0.56 O ATOM 224 CB ILE A 19 -1.518 1.478 -1.293 1.00 0.37 C ATOM 225 CG1 ILE A 19 -1.243 0.057 -1.796 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.531 1.864 -0.205 1.00 1.21 C ATOM 227 CD1 ILE A 19 0.141 -0.126 -2.381 1.00 1.88 C ATOM 0 H ILE A 19 -2.446 0.303 0.748 1.00 0.26 H new ATOM 0 HA ILE A 19 -3.148 2.680 -0.556 1.00 0.34 H new ATOM 0 HB ILE A 19 -1.389 2.155 -2.138 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -1.374 -0.642 -0.970 1.00 1.36 H new ATOM 0 HG13 ILE A 19 -1.984 -0.201 -2.553 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.486 1.752 -0.580 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -0.698 2.901 0.087 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -0.672 1.216 0.660 1.00 1.21 H new ATOM 0 HD11 ILE A 19 0.261 -1.156 -2.715 1.00 1.88 H new ATOM 0 HD12 ILE A 19 0.270 0.548 -3.228 1.00 1.88 H new ATOM 0 HD13 ILE A 19 0.890 0.099 -1.621 1.00 1.88 H new