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= -1.66! USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 -3.515 -1.462 -2.110 1.00 0.18 N ATOM 58 CA LEU A 5 -4.586 -0.586 -2.570 1.00 0.26 C ATOM 59 C LEU A 5 -4.464 0.814 -1.974 1.00 0.30 C ATOM 60 O LEU A 5 -5.057 1.126 -0.942 1.00 0.44 O ATOM 61 CB LEU A 5 -5.937 -1.204 -2.227 1.00 0.37 C ATOM 62 CG LEU A 5 -6.213 -2.526 -2.936 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.461 -3.184 -2.372 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.352 -2.303 -4.433 1.00 0.66 C ATOM 0 HA LEU A 5 -4.503 -0.483 -3.652 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.989 -1.363 -1.150 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.725 -0.495 -2.483 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.370 -3.195 -2.764 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -7.642 -4.126 -2.890 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.322 -3.376 -1.308 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.316 -2.523 -2.512 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -6.549 -3.255 -4.926 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.178 -1.618 -4.624 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.429 -1.876 -4.824 1.00 0.66 H new ATOM 76 N PRO A 6 -3.640 1.648 -2.612 1.00 0.28 N ATOM 77 CA PRO A 6 -3.376 3.026 -2.182 1.00 0.36 C ATOM 78 C PRO A 6 -4.592 3.941 -2.316 1.00 0.54 C ATOM 79 O PRO A 6 -4.791 4.582 -3.351 1.00 0.73 O ATOM 80 CB PRO A 6 -2.279 3.496 -3.142 1.00 0.43 C ATOM 81 CG PRO A 6 -1.726 2.255 -3.747 1.00 0.54 C ATOM 82 CD PRO A 6 -2.864 1.291 -3.803 1.00 0.31 C ATOM 0 HA PRO A 6 -3.104 3.061 -1.127 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -2.684 4.159 -3.906 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -1.506 4.053 -2.613 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -1.328 2.449 -4.743 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -0.906 1.859 -3.148 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.447 1.404 -4.717 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -2.522 0.257 -3.770 1.00 0.31 H new ATOM 90 N GLY A 7 -5.360 4.055 -1.249 1.00 0.82 N ATOM 91 CA GLY A 7 -6.496 4.954 -1.244 1.00 1.07 C ATOM 92 C GLY A 7 -6.234 6.176 -0.391 1.00 1.36 C ATOM 93 O GLY A 7 -6.665 7.282 -0.720 1.00 2.28 O ATOM 0 H GLY A 7 -5.219 3.540 -0.380 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -6.721 5.263 -2.265 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -7.375 4.429 -0.869 1.00 1.07 H new ATOM 97 N GLY A 8 -5.455 5.987 0.664 1.00 1.22 N ATOM 98 CA GLY A 8 -5.078 7.089 1.521 1.00 1.57 C ATOM 99 C GLY A 8 -4.138 6.644 2.616 1.00 1.36 C ATOM 100 O GLY A 8 -4.569 6.348 3.729 1.00 1.63 O ATOM 0 H GLY A 8 -5.075 5.082 0.942 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -4.601 7.868 0.925 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -5.972 7.529 1.964 1.00 1.57 H new ATOM 104 N GLY A 9 -2.861 6.535 2.284 1.00 1.16 N ATOM 105 CA GLY A 9 -1.883 6.084 3.251 1.00 1.24 C ATOM 106 C GLY A 9 -0.519 5.843 2.637 1.00 1.04 C ATOM 107 O GLY A 9 0.502 6.013 3.298 1.00 1.58 O ATOM 0 H GLY A 9 -2.484 6.751 1.361 1.00 1.16 H new ATOM 0 HA2 GLY A 9 -1.794 6.827 4.044 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -2.235 5.163 3.715 1.00 1.24 H new ATOM 111 N GLY A 10 -0.495 5.451 1.370 1.00 0.67 N ATOM 112 CA GLY A 10 0.766 5.203 0.697 1.00 0.57 C ATOM 113 C GLY A 10 0.566 4.736 -0.728 1.00 0.46 C ATOM 114 O GLY A 10 -0.458 5.040 -1.338 1.00 0.55 O ATOM 0 H GLY A 10 -1.325 5.300 0.796 1.00 0.67 H new ATOM 0 HA2 GLY A 10 1.363 6.115 0.699 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.330 4.451 1.249 1.00 0.57 H new ATOM 118 N VAL A 11 1.504 3.950 -1.238 1.00 0.32 N ATOM 119 CA VAL A 11 1.377 3.366 -2.572 1.00 0.23 C ATOM 120 C VAL A 11 1.563 1.852 -2.476 1.00 0.18 C ATOM 121 O VAL A 11 2.049 1.357 -1.463 1.00 0.28 O ATOM 122 CB VAL A 11 2.397 3.960 -3.575 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.973 3.674 -5.009 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.578 5.457 -3.363 1.00 0.41 C ATOM 0 H VAL A 11 2.364 3.700 -0.750 1.00 0.32 H new ATOM 0 HA VAL A 11 0.382 3.604 -2.948 1.00 0.23 H new ATOM 0 HB VAL A 11 3.357 3.477 -3.393 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.704 4.100 -5.696 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.915 2.597 -5.163 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.996 4.120 -5.195 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.300 5.842 -4.083 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.622 5.962 -3.502 1.00 0.41 H new ATOM 0 HG23 VAL A 11 2.941 5.640 -2.352 1.00 0.41 H new ATOM 134 N CYS A 12 1.091 1.120 -3.482 1.00 0.15 N ATOM 135 CA CYS A 12 1.120 -0.338 -3.454 1.00 0.15 C ATOM 136 C CYS A 12 2.544 -0.869 -3.321 1.00 0.16 C ATOM 137 O CYS A 12 3.325 -0.825 -4.273 1.00 0.23 O ATOM 138 CB CYS A 12 0.492 -0.917 -4.716 1.00 0.17 C ATOM 139 SG CYS A 12 0.469 -2.721 -4.743 1.00 0.21 S ATOM 0 H CYS A 12 0.683 1.515 -4.329 1.00 0.15 H new ATOM 0 HA CYS A 12 0.545 -0.650 -2.582 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.529 -0.547 -4.807 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.041 -0.555 -5.585 1.00 0.17 H new ATOM 0 HG CYS A 12 -0.082 -3.131 -5.847 1.00 0.21 H new ATOM 195 N GLU A 17 3.439 -0.759 4.603 1.00 0.37 N ATOM 196 CA GLU A 17 2.660 -1.954 4.366 1.00 0.51 C ATOM 197 C GLU A 17 3.578 -3.086 3.929 1.00 0.39 C ATOM 198 O GLU A 17 3.205 -4.261 3.960 1.00 0.46 O ATOM 199 CB GLU A 17 1.606 -1.675 3.290 1.00 0.70 C ATOM 200 CG GLU A 17 2.192 -1.220 1.956 1.00 0.93 C ATOM 201 CD GLU A 17 1.129 -0.795 0.959 1.00 1.00 C ATOM 202 OE1 GLU A 17 0.427 0.200 1.234 1.00 1.52 O ATOM 203 OE2 GLU A 17 0.992 -1.452 -0.098 1.00 1.26 O ATOM 0 HA GLU A 17 2.154 -2.249 5.286 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.018 -2.578 3.128 1.00 0.70 H new ATOM 0 HB3 GLU A 17 0.921 -0.910 3.655 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.874 -0.388 2.129 1.00 0.93 H new ATOM 0 HG3 GLU A 17 2.781 -2.031 1.528 1.00 0.93 H new ATOM 210 N CYS A 18 4.754 -2.701 3.449 1.00 0.24 N ATOM 211 CA CYS A 18 5.695 -3.646 2.877 1.00 0.16 C ATOM 212 C CYS A 18 7.090 -3.485 3.478 1.00 0.13 C ATOM 213 O CYS A 18 7.528 -4.335 4.255 1.00 0.22 O ATOM 214 CB CYS A 18 5.693 -3.474 1.360 1.00 0.22 C ATOM 215 SG CYS A 18 4.139 -3.996 0.628 1.00 0.35 S ATOM 0 H CYS A 18 5.077 -1.733 3.446 1.00 0.24 H new ATOM 0 HA CYS A 18 5.387 -4.663 3.118 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.877 -2.428 1.113 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.510 -4.052 0.928 1.00 0.22 H new ATOM 0 HG CYS A 18 4.188 -3.828 -0.660 1.00 0.35 H new ATOM 220 N ILE A 19 7.765 -2.380 3.184 1.00 0.12 N ATOM 221 CA ILE A 19 9.087 -2.144 3.753 1.00 0.16 C ATOM 222 C ILE A 19 9.074 -0.931 4.682 1.00 0.17 C ATOM 223 O ILE A 19 9.017 -1.083 5.903 1.00 0.26 O ATOM 224 CB ILE A 19 10.167 -1.956 2.658 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.259 -3.206 1.781 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.525 -1.649 3.282 1.00 0.31 C ATOM 227 CD1 ILE A 19 11.305 -3.113 0.691 1.00 1.03 C ATOM 0 H ILE A 19 7.426 -1.644 2.565 1.00 0.12 H new ATOM 0 HA ILE A 19 9.344 -3.033 4.330 1.00 0.16 H new ATOM 0 HB ILE A 19 9.876 -1.110 2.035 1.00 0.24 H new ATOM 0 HG12 ILE A 19 10.482 -4.066 2.413 1.00 0.33 H new ATOM 0 HG13 ILE A 19 9.287 -3.390 1.324 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.267 -1.521 2.494 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.457 -0.733 3.869 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.822 -2.473 3.930 1.00 0.31 H new ATOM 0 HD11 ILE A 19 11.310 -4.036 0.112 1.00 1.03 H new ATOM 0 HD12 ILE A 19 11.073 -2.274 0.035 1.00 1.03 H new ATOM 0 HD13 ILE A 19 12.286 -2.961 1.140 1.00 1.03 H new