USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 7 CYS SG : rot 180:sc= -0.355 USER MOD Single : A 15 HIS : no HD1:sc= -0.14 X(o=-0.14,f=-0.0033) USER MOD Single : A 17 SER OG : rot -60:sc= 0.66 USER MOD Single : A 18 LYS NZ :NH3+ -132:sc= -0.0398 (180deg=-0.287) USER MOD Single : A 21 MET CE :methyl 162:sc= -0.139 (180deg=-0.981) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -7.857 2.203 1.361 1.00 0.00 N ATOM 82 CA ILE A 6 -7.468 3.607 1.376 1.00 0.00 C ATOM 83 C ILE A 6 -6.122 3.798 0.688 1.00 0.00 C ATOM 84 O ILE A 6 -5.919 4.760 -0.053 1.00 0.00 O ATOM 85 CB ILE A 6 -7.398 4.153 2.815 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.492 3.269 3.679 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.797 4.239 3.410 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.382 3.726 5.118 1.00 0.00 C ATOM 0 HA ILE A 6 -8.230 4.164 0.832 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.971 5.155 2.791 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.872 2.248 3.660 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.495 3.246 3.238 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.737 4.626 4.427 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.410 4.906 2.804 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.247 3.247 3.426 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.724 3.050 5.665 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.972 4.736 5.149 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.370 3.722 5.578 1.00 0.00 H new ATOM 100 N CYS A 7 -5.210 2.862 0.937 1.00 0.00 N ATOM 101 CA CYS A 7 -3.876 2.898 0.346 1.00 0.00 C ATOM 102 C CYS A 7 -3.152 4.196 0.690 1.00 0.00 C ATOM 103 O CYS A 7 -2.659 4.899 -0.192 1.00 0.00 O ATOM 104 CB CYS A 7 -3.959 2.722 -1.171 1.00 0.00 C ATOM 105 SG CYS A 7 -2.374 2.265 -1.944 1.00 0.00 S ATOM 0 H CYS A 7 -5.373 2.063 1.550 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.302 2.072 0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.699 1.954 -1.399 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.316 3.651 -1.616 1.00 0.00 H new ATOM 0 HG CYS A 7 -2.538 2.136 -3.227 1.00 0.00 H new ATOM 110 N ILE A 8 -3.093 4.504 1.982 1.00 0.00 N ATOM 111 CA ILE A 8 -2.429 5.713 2.458 1.00 0.00 C ATOM 112 C ILE A 8 -0.972 5.762 2.016 1.00 0.00 C ATOM 113 O ILE A 8 -0.323 4.725 1.851 1.00 0.00 O ATOM 114 CB ILE A 8 -2.486 5.819 3.993 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.808 4.601 4.632 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.928 5.948 4.459 1.00 0.00 C ATOM 117 CD1 ILE A 8 -1.830 4.614 6.147 1.00 0.00 C ATOM 0 H ILE A 8 -3.499 3.930 2.721 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.966 6.554 2.018 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.947 6.713 4.308 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.301 3.695 4.278 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.773 4.554 4.293 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.954 6.022 5.546 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.372 6.843 4.024 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.493 5.071 4.142 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.332 3.721 6.526 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.311 5.501 6.511 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.863 4.629 6.496 1.00 0.00 H new ATOM 129 N PHE A 9 -0.466 6.977 1.829 1.00 0.00 N ATOM 130 CA PHE A 9 0.916 7.176 1.412 1.00 0.00 C ATOM 131 C PHE A 9 1.863 6.423 2.340 1.00 0.00 C ATOM 132 O PHE A 9 1.771 6.534 3.563 1.00 0.00 O ATOM 133 CB PHE A 9 1.259 8.669 1.408 1.00 0.00 C ATOM 134 CG PHE A 9 2.632 8.977 0.880 1.00 0.00 C ATOM 135 CD1 PHE A 9 3.015 8.565 -0.388 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.542 9.680 1.653 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.277 8.849 -0.873 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.807 9.967 1.173 1.00 0.00 C ATOM 139 CZ PHE A 9 5.174 9.550 -0.091 1.00 0.00 C ATOM 0 H PHE A 9 -0.994 7.840 1.960 1.00 0.00 H new ATOM 0 HA PHE A 9 1.033 6.786 0.401 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.521 9.200 0.806 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.177 9.053 2.425 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.318 8.016 -1.004 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.260 10.008 2.643 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.562 8.523 -1.863 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.506 10.516 1.786 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.162 9.772 -0.468 1.00 0.00 H new ATOM 149 N CYS A 10 2.761 5.644 1.749 1.00 0.00 N ATOM 150 CA CYS A 10 3.716 4.853 2.513 1.00 0.00 C ATOM 151 C CYS A 10 4.849 4.339 1.623 1.00 0.00 C ATOM 152 O CYS A 10 4.617 3.828 0.526 1.00 0.00 O ATOM 153 CB CYS A 10 2.986 3.688 3.184 1.00 0.00 C ATOM 154 SG CYS A 10 3.959 2.158 3.328 1.00 0.00 S ATOM 0 H CYS A 10 2.847 5.544 0.738 1.00 0.00 H new ATOM 0 HA CYS A 10 4.165 5.488 3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.675 3.999 4.181 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.079 3.473 2.620 1.00 0.00 H new ATOM 159 N CYS A 11 6.080 4.490 2.099 1.00 0.00 N ATOM 160 CA CYS A 11 7.250 4.054 1.347 1.00 0.00 C ATOM 161 C CYS A 11 7.542 2.574 1.573 1.00 0.00 C ATOM 162 O CYS A 11 7.614 2.113 2.713 1.00 0.00 O ATOM 163 CB CYS A 11 8.473 4.881 1.745 1.00 0.00 C ATOM 164 SG CYS A 11 10.008 4.385 0.898 1.00 0.00 S ATOM 0 H CYS A 11 6.293 4.911 3.003 1.00 0.00 H new ATOM 0 HA CYS A 11 7.034 4.203 0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.275 5.931 1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.621 4.798 2.822 1.00 0.00 H new ATOM 169 N GLY A 12 7.739 1.837 0.482 1.00 0.00 N ATOM 170 CA GLY A 12 8.053 0.426 0.592 1.00 0.00 C ATOM 171 C GLY A 12 9.463 0.226 1.106 1.00 0.00 C ATOM 172 O GLY A 12 10.433 0.419 0.361 1.00 0.00 O ATOM 0 H GLY A 12 7.687 2.192 -0.473 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.344 -0.057 1.265 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.945 -0.052 -0.382 1.00 0.00 H new ATOM 176 N CYS A 13 9.560 -0.126 2.391 1.00 0.00 N ATOM 177 CA CYS A 13 10.839 -0.320 3.078 1.00 0.00 C ATOM 178 C CYS A 13 11.587 -1.556 2.656 1.00 0.00 C ATOM 179 O CYS A 13 12.802 -1.537 2.461 1.00 0.00 O ATOM 180 CB CYS A 13 10.608 -0.490 4.591 1.00 0.00 C ATOM 181 SG CYS A 13 9.862 -2.112 5.079 1.00 0.00 S ATOM 0 H CYS A 13 8.748 -0.285 2.987 1.00 0.00 H new ATOM 0 HA CYS A 13 11.421 0.565 2.820 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.562 -0.374 5.106 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.958 0.313 4.939 1.00 0.00 H new ATOM 186 N CYS A 14 10.873 -2.653 2.686 1.00 0.00 N ATOM 187 CA CYS A 14 11.476 -3.936 2.488 1.00 0.00 C ATOM 188 C CYS A 14 10.899 -4.712 1.308 1.00 0.00 C ATOM 189 O CYS A 14 11.619 -4.998 0.351 1.00 0.00 O ATOM 190 CB CYS A 14 11.271 -4.644 3.814 1.00 0.00 C ATOM 191 SG CYS A 14 11.428 -3.486 5.244 1.00 0.00 S ATOM 0 H CYS A 14 9.866 -2.677 2.847 1.00 0.00 H new ATOM 0 HA CYS A 14 12.529 -3.847 2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.285 -5.108 3.829 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.002 -5.446 3.914 1.00 0.00 H new ATOM 196 N HIS A 15 9.611 -5.047 1.363 1.00 0.00 N ATOM 197 CA HIS A 15 8.991 -5.778 0.264 1.00 0.00 C ATOM 198 C HIS A 15 9.266 -5.030 -1.032 1.00 0.00 C ATOM 199 O HIS A 15 10.148 -5.404 -1.805 1.00 0.00 O ATOM 200 CB HIS A 15 7.483 -5.924 0.491 1.00 0.00 C ATOM 201 CG HIS A 15 7.128 -6.697 1.726 1.00 0.00 C ATOM 202 ND1 HIS A 15 5.827 -6.956 2.101 1.00 0.00 N ATOM 203 CD2 HIS A 15 7.910 -7.270 2.674 1.00 0.00 C ATOM 204 CE1 HIS A 15 5.823 -7.651 3.225 1.00 0.00 C ATOM 205 NE2 HIS A 15 7.074 -7.855 3.593 1.00 0.00 N ATOM 0 H HIS A 15 8.989 -4.829 2.141 1.00 0.00 H new ATOM 0 HA HIS A 15 9.414 -6.781 0.208 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.037 -4.931 0.554 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.041 -6.417 -0.375 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.990 -7.267 2.701 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.945 -7.994 3.753 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.372 -8.365 4.425 1.00 0.00 H new ATOM 214 N ARG A 16 8.547 -3.937 -1.228 1.00 0.00 N ATOM 215 CA ARG A 16 8.752 -3.086 -2.387 1.00 0.00 C ATOM 216 C ARG A 16 9.770 -2.015 -2.026 1.00 0.00 C ATOM 217 O ARG A 16 9.455 -1.110 -1.272 1.00 0.00 O ATOM 218 CB ARG A 16 7.438 -2.430 -2.815 1.00 0.00 C ATOM 219 CG ARG A 16 6.574 -3.283 -3.731 1.00 0.00 C ATOM 220 CD ARG A 16 6.165 -4.601 -3.086 1.00 0.00 C ATOM 221 NE ARG A 16 7.250 -5.579 -3.088 1.00 0.00 N ATOM 222 CZ ARG A 16 7.120 -6.827 -2.647 1.00 0.00 C ATOM 223 NH1 ARG A 16 5.956 -7.248 -2.172 1.00 0.00 N ATOM 224 NH2 ARG A 16 8.156 -7.655 -2.681 1.00 0.00 N ATOM 0 H ARG A 16 7.813 -3.618 -0.596 1.00 0.00 H new ATOM 0 HA ARG A 16 9.116 -3.688 -3.219 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.863 -2.182 -1.923 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.664 -1.491 -3.320 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.680 -2.724 -4.006 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.119 -3.487 -4.653 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.846 -4.417 -2.060 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.307 -5.012 -3.618 1.00 0.00 H new ATOM 0 HE ARG A 16 8.159 -5.288 -3.448 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.157 -6.614 -2.144 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.859 -8.206 -1.834 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.053 -7.335 -3.046 1.00 0.00 H new ATOM 0 HH22 ARG A 16 8.055 -8.612 -2.343 1.00 0.00 H new ATOM 238 N SER A 17 10.988 -2.124 -2.540 1.00 0.00 N ATOM 239 CA SER A 17 12.034 -1.149 -2.228 1.00 0.00 C ATOM 240 C SER A 17 11.800 0.173 -2.958 1.00 0.00 C ATOM 241 O SER A 17 12.690 0.680 -3.642 1.00 0.00 O ATOM 242 CB SER A 17 13.410 -1.714 -2.589 1.00 0.00 C ATOM 243 OG SER A 17 14.439 -0.791 -2.283 1.00 0.00 O ATOM 0 H SER A 17 11.278 -2.871 -3.171 1.00 0.00 H new ATOM 0 HA SER A 17 11.998 -0.952 -1.157 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.578 -2.644 -2.045 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.439 -1.956 -3.651 1.00 0.00 H new ATOM 0 HG SER A 17 14.301 0.034 -2.794 1.00 0.00 H new ATOM 249 N LYS A 18 10.603 0.731 -2.806 1.00 0.00 N ATOM 250 CA LYS A 18 10.269 1.998 -3.454 1.00 0.00 C ATOM 251 C LYS A 18 9.242 2.790 -2.653 1.00 0.00 C ATOM 252 O LYS A 18 8.233 2.242 -2.213 1.00 0.00 O ATOM 253 CB LYS A 18 9.755 1.769 -4.881 1.00 0.00 C ATOM 254 CG LYS A 18 8.664 0.716 -4.992 1.00 0.00 C ATOM 255 CD LYS A 18 9.242 -0.691 -5.029 1.00 0.00 C ATOM 256 CE LYS A 18 10.083 -0.919 -6.276 1.00 0.00 C ATOM 257 NZ LYS A 18 9.285 -0.755 -7.522 1.00 0.00 N ATOM 0 H LYS A 18 9.852 0.330 -2.244 1.00 0.00 H new ATOM 0 HA LYS A 18 11.188 2.583 -3.499 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.375 2.712 -5.273 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.593 1.475 -5.514 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.983 0.807 -4.146 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.078 0.893 -5.894 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.853 -0.857 -4.142 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.431 -1.419 -4.998 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.917 -0.218 -6.284 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.510 -1.922 -6.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.462 -1.560 -8.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.273 -0.717 -7.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.562 0.127 -7.998 1.00 0.00 H new ATOM 271 N CYS A 19 9.490 4.086 -2.491 1.00 0.00 N ATOM 272 CA CYS A 19 8.567 4.952 -1.765 1.00 0.00 C ATOM 273 C CYS A 19 7.337 5.258 -2.613 1.00 0.00 C ATOM 274 O CYS A 19 7.456 5.616 -3.786 1.00 0.00 O ATOM 275 CB CYS A 19 9.256 6.258 -1.360 1.00 0.00 C ATOM 276 SG CYS A 19 10.563 6.056 -0.107 1.00 0.00 S ATOM 0 H CYS A 19 10.319 4.558 -2.851 1.00 0.00 H new ATOM 0 HA CYS A 19 8.252 4.426 -0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 19 9.688 6.718 -2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.505 6.948 -0.977 1.00 0.00 H new ATOM 281 N GLY A 20 6.156 5.119 -2.017 1.00 0.00 N ATOM 282 CA GLY A 20 4.926 5.390 -2.740 1.00 0.00 C ATOM 283 C GLY A 20 3.713 5.299 -1.844 1.00 0.00 C ATOM 284 O GLY A 20 3.735 5.791 -0.722 1.00 0.00 O ATOM 0 H GLY A 20 6.029 4.824 -1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.977 6.385 -3.182 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.824 4.681 -3.562 1.00 0.00 H new ATOM 288 N MET A 21 2.656 4.663 -2.335 1.00 0.00 N ATOM 289 CA MET A 21 1.433 4.502 -1.559 1.00 0.00 C ATOM 290 C MET A 21 1.191 3.029 -1.245 1.00 0.00 C ATOM 291 O MET A 21 1.055 2.209 -2.155 1.00 0.00 O ATOM 292 CB MET A 21 0.237 5.070 -2.329 1.00 0.00 C ATOM 293 CG MET A 21 0.356 6.555 -2.631 1.00 0.00 C ATOM 294 SD MET A 21 -1.008 7.170 -3.637 1.00 0.00 S ATOM 295 CE MET A 21 -2.410 6.791 -2.589 1.00 0.00 C ATOM 0 H MET A 21 2.621 4.250 -3.267 1.00 0.00 H new ATOM 0 HA MET A 21 1.546 5.049 -0.623 1.00 0.00 H new ATOM 0 HB2 MET A 21 0.127 4.525 -3.267 1.00 0.00 H new ATOM 0 HB3 MET A 21 -0.671 4.897 -1.752 1.00 0.00 H new ATOM 0 HG2 MET A 21 0.391 7.111 -1.694 1.00 0.00 H new ATOM 0 HG3 MET A 21 1.297 6.743 -3.148 1.00 0.00 H new ATOM 0 HE1 MET A 21 -3.271 7.379 -2.906 1.00 0.00 H new ATOM 0 HE2 MET A 21 -2.647 5.730 -2.667 1.00 0.00 H new ATOM 0 HE3 MET A 21 -2.167 7.033 -1.554 1.00 0.00 H new ATOM 305 N CYS A 22 1.134 2.693 0.041 1.00 0.00 N ATOM 306 CA CYS A 22 0.902 1.312 0.450 1.00 0.00 C ATOM 307 C CYS A 22 -0.590 1.042 0.595 1.00 0.00 C ATOM 308 O CYS A 22 -1.262 1.646 1.430 1.00 0.00 O ATOM 309 CB CYS A 22 1.629 1.006 1.761 1.00 0.00 C ATOM 310 SG CYS A 22 3.444 1.138 1.651 1.00 0.00 S ATOM 0 H CYS A 22 1.244 3.352 0.812 1.00 0.00 H new ATOM 0 HA CYS A 22 1.300 0.656 -0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.271 1.690 2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.367 -0.002 2.083 1.00 0.00 H new