USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 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= -2.76! USER MOD Single : A 15 HIS : no HD1:sc=-0.00794 X(o=-0.0079,f=-0.012) USER MOD Single : A 17 SER OG : rot -54:sc= 0.411 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 154:sc= -0.259 (180deg=-0.995) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -8.268 2.554 2.697 1.00 0.00 N ATOM 82 CA ILE A 6 -7.872 3.955 2.732 1.00 0.00 C ATOM 83 C ILE A 6 -6.642 4.173 1.860 1.00 0.00 C ATOM 84 O ILE A 6 -6.485 5.218 1.227 1.00 0.00 O ATOM 85 CB ILE A 6 -7.591 4.430 4.171 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.633 3.463 4.875 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.897 4.561 4.944 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.371 3.811 6.327 1.00 0.00 C ATOM 0 HA ILE A 6 -8.701 4.545 2.342 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.115 5.410 4.133 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.044 2.455 4.821 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.685 3.450 4.337 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.687 4.897 5.959 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.542 5.286 4.448 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.398 3.594 4.979 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.684 3.082 6.758 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.930 4.806 6.389 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.310 3.796 6.880 1.00 0.00 H new ATOM 100 N CYS A 7 -5.785 3.156 1.822 1.00 0.00 N ATOM 101 CA CYS A 7 -4.569 3.187 1.017 1.00 0.00 C ATOM 102 C CYS A 7 -3.637 4.325 1.428 1.00 0.00 C ATOM 103 O CYS A 7 -3.244 5.147 0.598 1.00 0.00 O ATOM 104 CB CYS A 7 -4.922 3.307 -0.468 1.00 0.00 C ATOM 105 SG CYS A 7 -3.515 3.014 -1.586 1.00 0.00 S ATOM 0 H CYS A 7 -5.914 2.291 2.347 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.039 2.250 1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.714 2.595 -0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.323 4.303 -0.657 1.00 0.00 H new ATOM 0 HG CYS A 7 -3.908 3.134 -2.819 1.00 0.00 H new ATOM 110 N ILE A 8 -3.275 4.362 2.707 1.00 0.00 N ATOM 111 CA ILE A 8 -2.376 5.395 3.215 1.00 0.00 C ATOM 112 C ILE A 8 -1.044 5.359 2.478 1.00 0.00 C ATOM 113 O ILE A 8 -0.579 4.296 2.070 1.00 0.00 O ATOM 114 CB ILE A 8 -2.112 5.232 4.726 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.318 3.952 5.000 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.425 5.218 5.487 1.00 0.00 C ATOM 117 CD1 ILE A 8 -0.992 3.734 6.462 1.00 0.00 C ATOM 0 H ILE A 8 -3.589 3.692 3.409 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.869 6.353 3.046 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.519 6.080 5.069 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.887 3.098 4.633 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.389 3.984 4.431 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.227 5.102 6.553 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.955 6.155 5.316 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.038 4.386 5.140 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.429 2.808 6.575 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.395 4.569 6.830 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.917 3.669 7.035 1.00 0.00 H new ATOM 129 N PHE A 9 -0.433 6.523 2.308 1.00 0.00 N ATOM 130 CA PHE A 9 0.848 6.609 1.620 1.00 0.00 C ATOM 131 C PHE A 9 1.900 5.774 2.350 1.00 0.00 C ATOM 132 O PHE A 9 2.320 6.118 3.455 1.00 0.00 O ATOM 133 CB PHE A 9 1.303 8.069 1.529 1.00 0.00 C ATOM 134 CG PHE A 9 2.551 8.275 0.716 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.690 7.690 -0.534 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.585 9.062 1.199 1.00 0.00 C ATOM 137 CE1 PHE A 9 3.835 7.884 -1.284 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.732 9.260 0.455 1.00 0.00 C ATOM 139 CZ PHE A 9 4.857 8.671 -0.788 1.00 0.00 C ATOM 0 H PHE A 9 -0.801 7.416 2.635 1.00 0.00 H new ATOM 0 HA PHE A 9 0.728 6.215 0.611 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.498 8.663 1.095 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.472 8.449 2.537 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.894 7.075 -0.926 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.493 9.526 2.170 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.931 7.422 -2.255 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.530 9.875 0.845 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.752 8.825 -1.372 1.00 0.00 H new ATOM 149 N CYS A 10 2.319 4.675 1.725 1.00 0.00 N ATOM 150 CA CYS A 10 3.317 3.789 2.309 1.00 0.00 C ATOM 151 C CYS A 10 4.594 3.797 1.478 1.00 0.00 C ATOM 152 O CYS A 10 4.569 4.150 0.305 1.00 0.00 O ATOM 153 CB CYS A 10 2.768 2.362 2.413 1.00 0.00 C ATOM 154 SG CYS A 10 1.716 2.053 3.871 1.00 0.00 S ATOM 0 H CYS A 10 1.979 4.378 0.810 1.00 0.00 H new ATOM 0 HA CYS A 10 3.551 4.151 3.310 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.192 2.143 1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.606 1.666 2.433 1.00 0.00 H new ATOM 159 N CYS A 11 5.709 3.406 2.090 1.00 0.00 N ATOM 160 CA CYS A 11 6.990 3.368 1.387 1.00 0.00 C ATOM 161 C CYS A 11 7.642 1.993 1.497 1.00 0.00 C ATOM 162 O CYS A 11 7.802 1.457 2.595 1.00 0.00 O ATOM 163 CB CYS A 11 7.949 4.427 1.938 1.00 0.00 C ATOM 164 SG CYS A 11 7.575 6.143 1.441 1.00 0.00 S ATOM 0 H CYS A 11 5.753 3.112 3.066 1.00 0.00 H new ATOM 0 HA CYS A 11 6.786 3.579 0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.942 4.371 3.027 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.960 4.183 1.613 1.00 0.00 H new ATOM 169 N GLY A 12 8.038 1.436 0.354 1.00 0.00 N ATOM 170 CA GLY A 12 8.694 0.141 0.344 1.00 0.00 C ATOM 171 C GLY A 12 10.096 0.232 0.910 1.00 0.00 C ATOM 172 O GLY A 12 11.063 0.402 0.158 1.00 0.00 O ATOM 0 H GLY A 12 7.915 1.860 -0.566 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.109 -0.570 0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.735 -0.241 -0.676 1.00 0.00 H new ATOM 176 N CYS A 13 10.183 0.156 2.238 1.00 0.00 N ATOM 177 CA CYS A 13 11.446 0.263 2.973 1.00 0.00 C ATOM 178 C CYS A 13 12.466 -0.795 2.629 1.00 0.00 C ATOM 179 O CYS A 13 13.473 -0.549 1.965 1.00 0.00 O ATOM 180 CB CYS A 13 11.194 0.130 4.490 1.00 0.00 C ATOM 181 SG CYS A 13 12.618 -0.578 5.435 1.00 0.00 S ATOM 0 H CYS A 13 9.372 0.017 2.841 1.00 0.00 H new ATOM 0 HA CYS A 13 11.842 1.237 2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 13 10.956 1.114 4.895 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.318 -0.500 4.648 1.00 0.00 H new ATOM 186 N CYS A 14 12.236 -1.934 3.235 1.00 0.00 N ATOM 187 CA CYS A 14 13.137 -3.045 3.192 1.00 0.00 C ATOM 188 C CYS A 14 12.751 -4.097 2.159 1.00 0.00 C ATOM 189 O CYS A 14 13.600 -4.535 1.384 1.00 0.00 O ATOM 190 CB CYS A 14 13.157 -3.594 4.611 1.00 0.00 C ATOM 191 SG CYS A 14 12.153 -2.583 5.789 1.00 0.00 S ATOM 0 H CYS A 14 11.395 -2.112 3.784 1.00 0.00 H new ATOM 0 HA CYS A 14 14.129 -2.732 2.867 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.779 -4.616 4.605 1.00 0.00 H new ATOM 0 HB3 CYS A 14 14.187 -3.637 4.964 1.00 0.00 H new ATOM 196 N HIS A 15 11.480 -4.493 2.132 1.00 0.00 N ATOM 197 CA HIS A 15 11.028 -5.479 1.155 1.00 0.00 C ATOM 198 C HIS A 15 11.343 -4.963 -0.245 1.00 0.00 C ATOM 199 O HIS A 15 12.460 -5.125 -0.738 1.00 0.00 O ATOM 200 CB HIS A 15 9.528 -5.744 1.309 1.00 0.00 C ATOM 201 CG HIS A 15 9.148 -6.273 2.658 1.00 0.00 C ATOM 202 ND1 HIS A 15 9.649 -7.449 3.175 1.00 0.00 N ATOM 203 CD2 HIS A 15 8.308 -5.779 3.599 1.00 0.00 C ATOM 204 CE1 HIS A 15 9.132 -7.657 4.373 1.00 0.00 C ATOM 205 NE2 HIS A 15 8.316 -6.658 4.653 1.00 0.00 N ATOM 0 H HIS A 15 10.756 -4.153 2.765 1.00 0.00 H new ATOM 0 HA HIS A 15 11.548 -6.422 1.321 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.983 -4.818 1.124 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.213 -6.457 0.547 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.738 -4.864 3.532 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.341 -8.501 5.014 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.778 -6.556 5.514 1.00 0.00 H new ATOM 214 N ARG A 16 10.378 -4.296 -0.864 1.00 0.00 N ATOM 215 CA ARG A 16 10.596 -3.707 -2.175 1.00 0.00 C ATOM 216 C ARG A 16 11.091 -2.277 -1.984 1.00 0.00 C ATOM 217 O ARG A 16 10.444 -1.493 -1.300 1.00 0.00 O ATOM 218 CB ARG A 16 9.314 -3.729 -3.025 1.00 0.00 C ATOM 219 CG ARG A 16 8.153 -2.930 -2.443 1.00 0.00 C ATOM 220 CD ARG A 16 7.495 -3.646 -1.274 1.00 0.00 C ATOM 221 NE ARG A 16 6.953 -4.946 -1.662 1.00 0.00 N ATOM 222 CZ ARG A 16 6.297 -5.750 -0.829 1.00 0.00 C ATOM 223 NH1 ARG A 16 6.102 -5.389 0.431 1.00 0.00 N ATOM 224 NH2 ARG A 16 5.833 -6.915 -1.260 1.00 0.00 N ATOM 0 H ARG A 16 9.444 -4.151 -0.481 1.00 0.00 H new ATOM 0 HA ARG A 16 11.342 -4.293 -2.712 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.545 -3.340 -4.017 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.997 -4.764 -3.154 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.513 -1.955 -2.114 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.411 -2.750 -3.221 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.224 -3.781 -0.475 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.694 -3.025 -0.873 1.00 0.00 H new ATOM 0 HE ARG A 16 7.085 -5.255 -2.625 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.455 -4.492 0.765 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.599 -6.008 1.067 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.979 -7.195 -2.230 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.330 -7.531 -0.622 1.00 0.00 H new ATOM 238 N SER A 17 12.244 -1.948 -2.558 1.00 0.00 N ATOM 239 CA SER A 17 12.818 -0.606 -2.417 1.00 0.00 C ATOM 240 C SER A 17 12.048 0.417 -3.249 1.00 0.00 C ATOM 241 O SER A 17 12.618 1.086 -4.111 1.00 0.00 O ATOM 242 CB SER A 17 14.291 -0.614 -2.829 1.00 0.00 C ATOM 243 OG SER A 17 14.871 0.671 -2.677 1.00 0.00 O ATOM 0 H SER A 17 12.801 -2.587 -3.125 1.00 0.00 H new ATOM 0 HA SER A 17 12.740 -0.318 -1.369 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.837 -1.337 -2.223 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.380 -0.936 -3.867 1.00 0.00 H new ATOM 0 HG SER A 17 14.335 1.331 -3.164 1.00 0.00 H new ATOM 249 N LYS A 18 10.751 0.531 -2.989 1.00 0.00 N ATOM 250 CA LYS A 18 9.907 1.472 -3.720 1.00 0.00 C ATOM 251 C LYS A 18 8.745 1.964 -2.864 1.00 0.00 C ATOM 252 O LYS A 18 7.976 1.163 -2.335 1.00 0.00 O ATOM 253 CB LYS A 18 9.381 0.822 -5.002 1.00 0.00 C ATOM 254 CG LYS A 18 8.616 -0.472 -4.765 1.00 0.00 C ATOM 255 CD LYS A 18 8.175 -1.114 -6.073 1.00 0.00 C ATOM 256 CE LYS A 18 7.217 -0.221 -6.845 1.00 0.00 C ATOM 257 NZ LYS A 18 6.780 -0.850 -8.121 1.00 0.00 N ATOM 0 H LYS A 18 10.261 -0.014 -2.280 1.00 0.00 H new ATOM 0 HA LYS A 18 10.518 2.336 -3.980 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.730 1.529 -5.516 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.221 0.620 -5.667 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.244 -1.170 -4.211 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.742 -0.270 -4.146 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.050 -1.325 -6.687 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.694 -2.069 -5.865 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.344 -0.006 -6.228 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.700 0.733 -7.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.128 -0.210 -8.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.610 -1.032 -8.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.296 -1.748 -7.918 1.00 0.00 H new ATOM 271 N CYS A 19 8.604 3.280 -2.742 1.00 0.00 N ATOM 272 CA CYS A 19 7.513 3.848 -1.958 1.00 0.00 C ATOM 273 C CYS A 19 6.225 3.896 -2.779 1.00 0.00 C ATOM 274 O CYS A 19 6.239 4.271 -3.952 1.00 0.00 O ATOM 275 CB CYS A 19 7.870 5.250 -1.456 1.00 0.00 C ATOM 276 SG CYS A 19 6.618 5.960 -0.340 1.00 0.00 S ATOM 0 H CYS A 19 9.224 3.967 -3.171 1.00 0.00 H new ATOM 0 HA CYS A 19 7.353 3.203 -1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.827 5.209 -0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.000 5.912 -2.312 1.00 0.00 H new ATOM 281 N GLY A 20 5.116 3.508 -2.156 1.00 0.00 N ATOM 282 CA GLY A 20 3.835 3.506 -2.841 1.00 0.00 C ATOM 283 C GLY A 20 2.658 3.419 -1.884 1.00 0.00 C ATOM 284 O GLY A 20 2.774 2.872 -0.786 1.00 0.00 O ATOM 0 H GLY A 20 5.082 3.194 -1.186 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.746 4.413 -3.438 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.799 2.664 -3.532 1.00 0.00 H new ATOM 288 N MET A 21 1.519 3.966 -2.293 1.00 0.00 N ATOM 289 CA MET A 21 0.327 3.943 -1.456 1.00 0.00 C ATOM 290 C MET A 21 -0.116 2.505 -1.195 1.00 0.00 C ATOM 291 O MET A 21 -0.526 1.794 -2.112 1.00 0.00 O ATOM 292 CB MET A 21 -0.811 4.731 -2.111 1.00 0.00 C ATOM 293 CG MET A 21 -0.490 6.200 -2.353 1.00 0.00 C ATOM 294 SD MET A 21 0.682 6.450 -3.702 1.00 0.00 S ATOM 295 CE MET A 21 -0.238 5.767 -5.078 1.00 0.00 C ATOM 0 H MET A 21 1.397 4.428 -3.194 1.00 0.00 H new ATOM 0 HA MET A 21 0.573 4.414 -0.504 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.062 4.263 -3.063 1.00 0.00 H new ATOM 0 HB3 MET A 21 -1.697 4.663 -1.479 1.00 0.00 H new ATOM 0 HG2 MET A 21 -1.412 6.736 -2.576 1.00 0.00 H new ATOM 0 HG3 MET A 21 -0.082 6.633 -1.439 1.00 0.00 H new ATOM 0 HE1 MET A 21 0.097 6.231 -6.006 1.00 0.00 H new ATOM 0 HE2 MET A 21 -0.071 4.691 -5.129 1.00 0.00 H new ATOM 0 HE3 MET A 21 -1.301 5.963 -4.938 1.00 0.00 H new ATOM 305 N CYS A 22 -0.025 2.086 0.064 1.00 0.00 N ATOM 306 CA CYS A 22 -0.410 0.733 0.460 1.00 0.00 C ATOM 307 C CYS A 22 -1.927 0.569 0.490 1.00 0.00 C ATOM 308 O CYS A 22 -2.551 0.669 1.546 1.00 0.00 O ATOM 309 CB CYS A 22 0.179 0.399 1.832 1.00 0.00 C ATOM 310 SG CYS A 22 -0.121 1.680 3.089 1.00 0.00 S ATOM 0 H CYS A 22 0.314 2.666 0.831 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.012 0.042 -0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.244 -0.544 2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.254 0.248 1.729 1.00 0.00 H new