USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 72 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 Set 1.1: A 12 CYS SG : rot 180:sc= 0.137 USER MOD Set 1.2: A 17 CYS SG : rot 146:sc= 0.143 USER MOD Single : A 6 CYS SG : rot 180:sc= -0.776 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 53 N VAL A 5 -5.264 -2.861 -2.411 1.00 0.00 N ATOM 54 CA VAL A 5 -4.117 -2.653 -3.349 1.00 0.00 C ATOM 55 C VAL A 5 -2.835 -3.098 -2.587 1.00 0.00 C ATOM 56 O VAL A 5 -2.356 -4.207 -2.835 1.00 0.00 O ATOM 57 CB VAL A 5 -4.108 -1.255 -4.068 1.00 0.00 C ATOM 58 CG1 VAL A 5 -2.929 -1.120 -5.063 1.00 0.00 C ATOM 59 CG2 VAL A 5 -5.418 -0.950 -4.833 1.00 0.00 C ATOM 0 HA VAL A 5 -4.202 -3.279 -4.237 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.000 -0.534 -3.258 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.963 -0.139 -5.536 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -1.986 -1.232 -4.527 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.007 -1.894 -5.827 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.344 0.030 -5.305 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.578 -1.710 -5.597 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.256 -0.954 -4.136 1.00 0.00 H new ATOM 69 N CYS A 6 -2.376 -2.292 -1.618 1.00 0.00 N ATOM 70 CA CYS A 6 -1.866 -2.763 -0.301 1.00 0.00 C ATOM 71 C CYS A 6 -0.848 -3.948 -0.265 1.00 0.00 C ATOM 72 O CYS A 6 -1.110 -5.101 -0.622 1.00 0.00 O ATOM 73 CB CYS A 6 -3.003 -3.027 0.718 1.00 0.00 C ATOM 74 SG CYS A 6 -2.751 -2.207 2.315 1.00 0.00 S ATOM 0 H CYS A 6 -2.344 -1.278 -1.719 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.267 -1.899 -0.013 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.948 -2.690 0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.092 -4.101 0.881 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.747 -2.479 3.104 1.00 0.00 H new ATOM 122 N ILE A 10 3.184 -0.901 -3.031 1.00 0.00 N ATOM 123 CA ILE A 10 2.276 0.034 -3.743 1.00 0.00 C ATOM 124 C ILE A 10 1.097 0.269 -2.747 1.00 0.00 C ATOM 125 O ILE A 10 0.241 -0.605 -2.563 1.00 0.00 O ATOM 126 CB ILE A 10 1.746 -0.504 -5.137 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.728 -1.314 -6.059 1.00 0.00 C ATOM 128 CG2 ILE A 10 1.102 0.671 -5.919 1.00 0.00 C ATOM 129 CD1 ILE A 10 2.080 -2.010 -7.269 1.00 0.00 C ATOM 0 HA ILE A 10 2.809 0.947 -4.009 1.00 0.00 H new ATOM 0 HB ILE A 10 1.026 -1.273 -4.857 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.500 -0.635 -6.423 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.228 -2.069 -5.453 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.734 0.311 -6.880 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.272 1.080 -5.343 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.847 1.449 -6.085 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.845 -2.539 -7.837 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.330 -2.720 -6.921 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.606 -1.264 -7.907 1.00 0.00 H new ATOM 141 N GLU A 11 1.058 1.467 -2.130 1.00 0.00 N ATOM 142 CA GLU A 11 -0.044 1.951 -1.254 1.00 0.00 C ATOM 143 C GLU A 11 -0.483 0.980 -0.104 1.00 0.00 C ATOM 144 O GLU A 11 -1.667 0.708 0.084 1.00 0.00 O ATOM 145 CB GLU A 11 -1.155 2.644 -2.116 1.00 0.00 C ATOM 146 CG GLU A 11 -2.136 1.733 -2.878 1.00 0.00 C ATOM 147 CD GLU A 11 -3.099 2.512 -3.778 1.00 0.00 C ATOM 148 OE1 GLU A 11 -4.184 2.948 -3.396 1.00 0.00 O ATOM 149 OE2 GLU A 11 -2.609 2.665 -5.050 1.00 0.00 O ATOM 0 H GLU A 11 1.811 2.149 -2.226 1.00 0.00 H new ATOM 0 HA GLU A 11 0.348 2.743 -0.616 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.737 3.289 -1.458 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.663 3.290 -2.843 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.570 1.027 -3.486 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.711 1.147 -2.161 1.00 0.00 H new ATOM 157 N CYS A 12 0.503 0.563 0.717 1.00 0.00 N ATOM 158 CA CYS A 12 0.285 -0.074 2.047 1.00 0.00 C ATOM 159 C CYS A 12 -0.208 0.912 3.156 1.00 0.00 C ATOM 160 O CYS A 12 -0.851 0.456 4.106 1.00 0.00 O ATOM 161 CB CYS A 12 1.629 -0.669 2.569 1.00 0.00 C ATOM 162 SG CYS A 12 2.244 -2.105 1.656 1.00 0.00 S ATOM 0 H CYS A 12 1.490 0.657 0.478 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.485 -0.826 1.878 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.389 0.112 2.540 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.501 -0.951 3.614 1.00 0.00 H new ATOM 0 HG CYS A 12 3.364 -2.506 2.181 1.00 0.00 H new ATOM 167 N GLY A 13 0.112 2.218 3.053 1.00 0.00 N ATOM 168 CA GLY A 13 -0.138 3.193 4.140 1.00 0.00 C ATOM 169 C GLY A 13 -0.410 4.649 3.714 1.00 0.00 C ATOM 170 O GLY A 13 -1.351 5.256 4.232 1.00 0.00 O ATOM 0 H GLY A 13 0.546 2.625 2.225 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.991 2.843 4.721 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.725 3.189 4.806 1.00 0.00 H new ATOM 186 N VAL A 15 2.988 6.356 3.617 1.00 0.00 N ATOM 187 CA VAL A 15 4.428 6.668 3.892 1.00 0.00 C ATOM 188 C VAL A 15 5.363 5.445 3.577 1.00 0.00 C ATOM 189 O VAL A 15 6.439 5.645 3.004 1.00 0.00 O ATOM 190 CB VAL A 15 4.639 7.236 5.347 1.00 0.00 C ATOM 191 CG1 VAL A 15 6.112 7.591 5.674 1.00 0.00 C ATOM 192 CG2 VAL A 15 3.791 8.493 5.668 1.00 0.00 C ATOM 0 HA VAL A 15 4.722 7.463 3.207 1.00 0.00 H new ATOM 0 HB VAL A 15 4.309 6.402 5.967 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.176 7.975 6.692 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.730 6.698 5.583 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.467 8.350 4.977 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.996 8.819 6.688 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.048 9.292 4.973 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.732 8.253 5.570 1.00 0.00 H new ATOM 202 N ILE A 16 4.997 4.216 3.995 1.00 0.00 N ATOM 203 CA ILE A 16 5.904 3.022 4.037 1.00 0.00 C ATOM 204 C ILE A 16 6.290 2.523 2.603 1.00 0.00 C ATOM 205 O ILE A 16 7.473 2.548 2.250 1.00 0.00 O ATOM 206 CB ILE A 16 5.286 1.945 5.019 1.00 0.00 C ATOM 207 CG1 ILE A 16 5.362 2.409 6.510 1.00 0.00 C ATOM 208 CG2 ILE A 16 5.892 0.519 4.886 1.00 0.00 C ATOM 209 CD1 ILE A 16 4.428 1.675 7.487 1.00 0.00 C ATOM 0 H ILE A 16 4.053 4.009 4.320 1.00 0.00 H new ATOM 0 HA ILE A 16 6.875 3.285 4.456 1.00 0.00 H new ATOM 0 HB ILE A 16 4.244 1.869 4.707 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.388 2.287 6.857 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.136 3.474 6.551 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.408 -0.150 5.597 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.733 0.149 3.873 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.961 0.557 5.094 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.564 2.077 8.491 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.393 1.816 7.176 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.665 0.611 7.487 1.00 0.00 H new ATOM 221 N CYS A 17 5.304 2.085 1.801 1.00 0.00 N ATOM 222 CA CYS A 17 5.515 1.647 0.392 1.00 0.00 C ATOM 223 C CYS A 17 5.447 2.858 -0.588 1.00 0.00 C ATOM 224 O CYS A 17 5.660 4.011 -0.196 1.00 0.00 O ATOM 225 CB CYS A 17 4.546 0.445 0.167 1.00 0.00 C ATOM 226 SG CYS A 17 5.457 -1.113 0.262 1.00 0.00 S ATOM 0 H CYS A 17 4.332 2.021 2.104 1.00 0.00 H new ATOM 0 HA CYS A 17 6.517 1.274 0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.756 0.460 0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.063 0.534 -0.806 1.00 0.00 H new ATOM 0 HG CYS A 17 4.694 -2.031 0.777 1.00 0.00 H new ATOM 231 N ALA A 18 5.182 2.595 -1.876 1.00 0.00 N ATOM 232 CA ALA A 18 4.702 3.643 -2.833 1.00 0.00 C ATOM 233 C ALA A 18 3.177 3.905 -2.740 1.00 0.00 C ATOM 234 O ALA A 18 2.423 3.895 -3.718 1.00 0.00 O ATOM 235 CB ALA A 18 5.194 3.295 -4.251 1.00 0.00 C ATOM 0 H ALA A 18 5.287 1.670 -2.294 1.00 0.00 H new ATOM 0 HA ALA A 18 5.138 4.602 -2.552 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.848 4.054 -4.953 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.283 3.262 -4.260 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.799 2.322 -4.545 1.00 0.00 H new ATOM 241 N CYS A 19 2.769 4.346 -1.541 1.00 0.00 N ATOM 242 CA CYS A 19 2.412 5.760 -1.362 1.00 0.00 C ATOM 243 C CYS A 19 3.542 6.424 -0.550 1.00 0.00 C ATOM 244 O CYS A 19 3.897 6.067 0.574 1.00 0.00 O ATOM 245 CB CYS A 19 1.052 5.871 -0.602 1.00 0.00 C ATOM 246 SG CYS A 19 0.831 7.550 0.042 1.00 0.00 S ATOM 247 OXT CYS A 19 4.156 7.519 -1.232 1.00 0.00 O ATOM 0 H CYS A 19 2.680 3.766 -0.707 1.00 0.00 H new ATOM 0 HA CYS A 19 2.298 6.258 -2.325 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.230 5.620 -1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.025 5.153 0.217 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.305 7.628 0.670 1.00 0.00 H new