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 137:sc= 0.627 USER MOD Set 1.2: A 17 CYS SG : rot -170:sc= 0.974 USER MOD Single : A 6 CYS SG : rot 180:sc= -0.166 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 53 N VAL A 5 -4.740 -3.205 -2.846 1.00 0.00 N ATOM 54 CA VAL A 5 -3.513 -2.948 -3.661 1.00 0.00 C ATOM 55 C VAL A 5 -2.309 -3.404 -2.780 1.00 0.00 C ATOM 56 O VAL A 5 -1.821 -4.521 -2.966 1.00 0.00 O ATOM 57 CB VAL A 5 -3.473 -1.513 -4.310 1.00 0.00 C ATOM 58 CG1 VAL A 5 -2.203 -1.293 -5.162 1.00 0.00 C ATOM 59 CG2 VAL A 5 -4.704 -1.215 -5.201 1.00 0.00 C ATOM 0 HA VAL A 5 -3.482 -3.535 -4.579 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.475 -0.829 -3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.220 -0.290 -5.589 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -1.319 -1.405 -4.534 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.172 -2.029 -5.966 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -4.617 -0.212 -5.618 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.751 -1.942 -6.011 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.612 -1.281 -4.601 1.00 0.00 H new ATOM 69 N CYS A 6 -1.941 -2.595 -1.776 1.00 0.00 N ATOM 70 CA CYS A 6 -1.496 -3.058 -0.436 1.00 0.00 C ATOM 71 C CYS A 6 -0.354 -4.116 -0.352 1.00 0.00 C ATOM 72 O CYS A 6 -0.467 -5.286 -0.728 1.00 0.00 O ATOM 73 CB CYS A 6 -2.671 -3.429 0.495 1.00 0.00 C ATOM 74 SG CYS A 6 -2.612 -2.593 2.104 1.00 0.00 S ATOM 0 H CYS A 6 -1.941 -1.579 -1.866 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.008 -2.154 -0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.609 -3.180 -0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.671 -4.507 0.655 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.633 -2.958 2.820 1.00 0.00 H new ATOM 122 N ILE A 10 3.589 -1.220 -2.999 1.00 0.00 N ATOM 123 CA ILE A 10 2.709 -0.309 -3.780 1.00 0.00 C ATOM 124 C ILE A 10 1.439 -0.135 -2.895 1.00 0.00 C ATOM 125 O ILE A 10 0.628 -1.058 -2.756 1.00 0.00 O ATOM 126 CB ILE A 10 2.343 -0.849 -5.213 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.534 -1.272 -6.128 1.00 0.00 C ATOM 128 CG2 ILE A 10 1.400 0.110 -5.988 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.459 -0.162 -6.658 1.00 0.00 C ATOM 0 HA ILE A 10 3.219 0.633 -3.984 1.00 0.00 H new ATOM 0 HB ILE A 10 1.821 -1.776 -4.977 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.147 -1.983 -5.573 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.125 -1.805 -6.986 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.180 -0.311 -6.969 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.472 0.237 -5.431 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.885 1.078 -6.109 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.239 -0.604 -7.278 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.878 0.543 -7.253 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.916 0.362 -5.819 1.00 0.00 H new ATOM 141 N GLU A 11 1.261 1.081 -2.350 1.00 0.00 N ATOM 142 CA GLU A 11 0.022 1.528 -1.641 1.00 0.00 C ATOM 143 C GLU A 11 -0.341 0.647 -0.392 1.00 0.00 C ATOM 144 O GLU A 11 -1.476 0.200 -0.251 1.00 0.00 O ATOM 145 CB GLU A 11 -1.104 1.827 -2.698 1.00 0.00 C ATOM 146 CG GLU A 11 -2.543 2.129 -2.231 1.00 0.00 C ATOM 147 CD GLU A 11 -2.672 3.282 -1.230 1.00 0.00 C ATOM 148 OE1 GLU A 11 -2.715 3.117 -0.010 1.00 0.00 O ATOM 149 OE2 GLU A 11 -2.733 4.504 -1.849 1.00 0.00 O ATOM 0 H GLU A 11 1.980 1.803 -2.384 1.00 0.00 H new ATOM 0 HA GLU A 11 0.191 2.482 -1.141 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.772 2.678 -3.293 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.155 0.969 -3.368 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.152 2.358 -3.106 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.959 1.228 -1.780 1.00 0.00 H new ATOM 157 N CYS A 12 0.607 0.476 0.550 1.00 0.00 N ATOM 158 CA CYS A 12 0.349 -0.124 1.896 1.00 0.00 C ATOM 159 C CYS A 12 -0.375 0.829 2.897 1.00 0.00 C ATOM 160 O CYS A 12 -1.068 0.329 3.789 1.00 0.00 O ATOM 161 CB CYS A 12 1.682 -0.572 2.562 1.00 0.00 C ATOM 162 SG CYS A 12 2.491 -1.982 1.760 1.00 0.00 S ATOM 0 H CYS A 12 1.580 0.747 0.409 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.311 -0.969 1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.372 0.272 2.566 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.485 -0.827 3.603 1.00 0.00 H new ATOM 0 HG CYS A 12 3.769 -1.760 1.679 1.00 0.00 H new ATOM 167 N GLY A 13 -0.205 2.161 2.778 1.00 0.00 N ATOM 168 CA GLY A 13 -0.784 3.125 3.743 1.00 0.00 C ATOM 169 C GLY A 13 -0.858 4.612 3.329 1.00 0.00 C ATOM 170 O GLY A 13 -1.768 5.299 3.803 1.00 0.00 O ATOM 0 H GLY A 13 0.328 2.596 2.025 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.795 2.794 3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.205 3.064 4.664 1.00 0.00 H new ATOM 186 N VAL A 15 2.668 6.230 3.249 1.00 0.00 N ATOM 187 CA VAL A 15 4.073 6.596 3.623 1.00 0.00 C ATOM 188 C VAL A 15 5.061 5.396 3.421 1.00 0.00 C ATOM 189 O VAL A 15 6.132 5.588 2.838 1.00 0.00 O ATOM 190 CB VAL A 15 4.163 7.220 5.069 1.00 0.00 C ATOM 191 CG1 VAL A 15 5.600 7.628 5.485 1.00 0.00 C ATOM 192 CG2 VAL A 15 3.262 8.461 5.289 1.00 0.00 C ATOM 0 HA VAL A 15 4.392 7.380 2.936 1.00 0.00 H new ATOM 0 HB VAL A 15 3.809 6.398 5.691 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.582 8.049 6.490 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.246 6.750 5.471 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.983 8.372 4.787 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.386 8.825 6.309 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.545 9.245 4.587 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.220 8.187 5.126 1.00 0.00 H new ATOM 202 N ILE A 16 4.744 4.203 3.962 1.00 0.00 N ATOM 203 CA ILE A 16 5.712 3.076 4.165 1.00 0.00 C ATOM 204 C ILE A 16 6.184 2.445 2.812 1.00 0.00 C ATOM 205 O ILE A 16 7.376 2.509 2.499 1.00 0.00 O ATOM 206 CB ILE A 16 5.120 2.084 5.244 1.00 0.00 C ATOM 207 CG1 ILE A 16 5.009 2.689 6.680 1.00 0.00 C ATOM 208 CG2 ILE A 16 5.794 0.688 5.310 1.00 0.00 C ATOM 209 CD1 ILE A 16 6.316 3.093 7.386 1.00 0.00 C ATOM 0 H ILE A 16 3.800 3.980 4.278 1.00 0.00 H new ATOM 0 HA ILE A 16 6.652 3.441 4.579 1.00 0.00 H new ATOM 0 HB ILE A 16 4.111 1.927 4.862 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.371 3.571 6.625 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.496 1.963 7.312 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.312 0.088 6.082 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.693 0.189 4.346 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.851 0.805 5.548 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.087 3.497 8.372 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.958 2.218 7.492 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.830 3.851 6.794 1.00 0.00 H new ATOM 221 N CYS A 17 5.257 1.883 2.016 1.00 0.00 N ATOM 222 CA CYS A 17 5.522 1.498 0.600 1.00 0.00 C ATOM 223 C CYS A 17 5.380 2.732 -0.348 1.00 0.00 C ATOM 224 O CYS A 17 5.363 3.887 0.095 1.00 0.00 O ATOM 225 CB CYS A 17 4.612 0.271 0.298 1.00 0.00 C ATOM 226 SG CYS A 17 5.499 -1.285 0.552 1.00 0.00 S ATOM 0 H CYS A 17 4.306 1.680 2.324 1.00 0.00 H new ATOM 0 HA CYS A 17 6.550 1.185 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.733 0.300 0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.255 0.325 -0.731 1.00 0.00 H new ATOM 0 HG CYS A 17 4.786 -2.271 0.094 1.00 0.00 H new ATOM 231 N ALA A 18 5.305 2.486 -1.667 1.00 0.00 N ATOM 232 CA ALA A 18 4.864 3.514 -2.659 1.00 0.00 C ATOM 233 C ALA A 18 3.320 3.632 -2.764 1.00 0.00 C ATOM 234 O ALA A 18 2.699 3.512 -3.824 1.00 0.00 O ATOM 235 CB ALA A 18 5.563 3.242 -4.004 1.00 0.00 C ATOM 0 H ALA A 18 5.542 1.586 -2.084 1.00 0.00 H new ATOM 0 HA ALA A 18 5.172 4.500 -2.312 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.248 3.987 -4.735 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.643 3.299 -3.871 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.293 2.248 -4.360 1.00 0.00 H new ATOM 241 N CYS A 19 2.714 4.057 -1.644 1.00 0.00 N ATOM 242 CA CYS A 19 2.320 5.466 -1.525 1.00 0.00 C ATOM 243 C CYS A 19 3.339 6.120 -0.574 1.00 0.00 C ATOM 244 O CYS A 19 4.062 7.061 -0.901 1.00 0.00 O ATOM 245 CB CYS A 19 0.891 5.598 -0.911 1.00 0.00 C ATOM 246 SG CYS A 19 0.624 7.311 -0.387 1.00 0.00 S ATOM 247 OXT CYS A 19 3.377 5.538 0.730 1.00 0.00 O ATOM 0 H CYS A 19 2.494 3.471 -0.839 1.00 0.00 H new ATOM 0 HA CYS A 19 2.304 5.941 -2.506 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.139 5.308 -1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.784 4.924 -0.061 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.566 7.428 0.124 1.00 0.00 H new