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 USER MOD Single : A 15 HIS : no HD1:sc= -1.16 K(o=-1.2,f=-3.5!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -143:sc= -3.7! (180deg=-6.2!) USER MOD Single : A 21 MET CE :methyl 163:sc= -0.2 (180deg=-0.717) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -7.591 2.348 1.918 1.00 0.00 N ATOM 82 CA ILE A 6 -7.303 3.721 2.319 1.00 0.00 C ATOM 83 C ILE A 6 -6.320 4.382 1.357 1.00 0.00 C ATOM 84 O ILE A 6 -6.399 5.585 1.104 1.00 0.00 O ATOM 85 CB ILE A 6 -6.742 3.778 3.754 1.00 0.00 C ATOM 86 CG1 ILE A 6 -5.556 2.818 3.903 1.00 0.00 C ATOM 87 CG2 ILE A 6 -7.838 3.448 4.757 1.00 0.00 C ATOM 88 CD1 ILE A 6 -4.976 2.775 5.302 1.00 0.00 C ATOM 0 HA ILE A 6 -8.245 4.268 2.289 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.386 4.788 3.954 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.875 1.815 3.621 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.773 3.112 3.204 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.431 3.491 5.767 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.649 4.170 4.661 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.220 2.446 4.562 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.141 2.074 5.329 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.625 3.768 5.581 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.744 2.451 6.004 1.00 0.00 H new ATOM 100 N CYS A 7 -5.402 3.583 0.817 1.00 0.00 N ATOM 101 CA CYS A 7 -4.406 4.073 -0.131 1.00 0.00 C ATOM 102 C CYS A 7 -3.482 5.111 0.501 1.00 0.00 C ATOM 103 O CYS A 7 -3.213 6.160 -0.084 1.00 0.00 O ATOM 104 CB CYS A 7 -5.092 4.640 -1.372 1.00 0.00 C ATOM 105 SG CYS A 7 -6.100 3.415 -2.275 1.00 0.00 S ATOM 0 H CYS A 7 -5.328 2.587 1.022 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.784 3.228 -0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.728 5.474 -1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.334 5.041 -2.045 1.00 0.00 H new ATOM 0 HG CYS A 7 -6.646 3.981 -3.310 1.00 0.00 H new ATOM 110 N ILE A 8 -2.983 4.794 1.692 1.00 0.00 N ATOM 111 CA ILE A 8 -2.068 5.677 2.402 1.00 0.00 C ATOM 112 C ILE A 8 -0.642 5.495 1.893 1.00 0.00 C ATOM 113 O ILE A 8 -0.212 4.375 1.618 1.00 0.00 O ATOM 114 CB ILE A 8 -2.095 5.417 3.920 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.707 3.965 4.216 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.472 5.739 4.484 1.00 0.00 C ATOM 117 CD1 ILE A 8 -1.644 3.639 5.694 1.00 0.00 C ATOM 0 H ILE A 8 -3.199 3.928 2.186 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.398 6.699 2.214 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.368 6.069 4.404 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.427 3.301 3.737 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.736 3.759 3.766 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.478 5.551 5.558 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.706 6.787 4.298 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.219 5.109 4.001 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.363 2.594 5.824 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.903 4.277 6.176 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.620 3.812 6.147 1.00 0.00 H new ATOM 129 N PHE A 9 0.085 6.599 1.767 1.00 0.00 N ATOM 130 CA PHE A 9 1.463 6.561 1.289 1.00 0.00 C ATOM 131 C PHE A 9 2.300 5.574 2.101 1.00 0.00 C ATOM 132 O PHE A 9 2.217 5.540 3.328 1.00 0.00 O ATOM 133 CB PHE A 9 2.086 7.958 1.366 1.00 0.00 C ATOM 134 CG PHE A 9 3.507 8.023 0.877 1.00 0.00 C ATOM 135 CD1 PHE A 9 3.855 7.509 -0.363 1.00 0.00 C ATOM 136 CD2 PHE A 9 4.496 8.598 1.659 1.00 0.00 C ATOM 137 CE1 PHE A 9 5.161 7.568 -0.812 1.00 0.00 C ATOM 138 CE2 PHE A 9 5.803 8.660 1.215 1.00 0.00 C ATOM 139 CZ PHE A 9 6.136 8.145 -0.022 1.00 0.00 C ATOM 0 H PHE A 9 -0.257 7.534 1.990 1.00 0.00 H new ATOM 0 HA PHE A 9 1.451 6.228 0.251 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.479 8.648 0.780 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.052 8.303 2.399 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.097 7.057 -0.985 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.242 9.003 2.628 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.419 7.163 -1.780 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.564 9.111 1.835 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.157 8.193 -0.371 1.00 0.00 H new ATOM 149 N CYS A 10 3.110 4.776 1.407 1.00 0.00 N ATOM 150 CA CYS A 10 3.965 3.792 2.064 1.00 0.00 C ATOM 151 C CYS A 10 5.164 3.463 1.183 1.00 0.00 C ATOM 152 O CYS A 10 5.036 3.338 -0.034 1.00 0.00 O ATOM 153 CB CYS A 10 3.175 2.517 2.390 1.00 0.00 C ATOM 154 SG CYS A 10 3.474 1.117 1.255 1.00 0.00 S ATOM 0 H CYS A 10 3.191 4.792 0.390 1.00 0.00 H new ATOM 0 HA CYS A 10 4.325 4.219 3.000 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.422 2.203 3.404 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.111 2.753 2.380 1.00 0.00 H new ATOM 159 N CYS A 11 6.335 3.338 1.795 1.00 0.00 N ATOM 160 CA CYS A 11 7.547 3.040 1.044 1.00 0.00 C ATOM 161 C CYS A 11 8.310 1.874 1.657 1.00 0.00 C ATOM 162 O CYS A 11 8.707 1.924 2.822 1.00 0.00 O ATOM 163 CB CYS A 11 8.446 4.276 0.995 1.00 0.00 C ATOM 164 SG CYS A 11 9.965 4.053 0.014 1.00 0.00 S ATOM 0 H CYS A 11 6.471 3.437 2.801 1.00 0.00 H new ATOM 0 HA CYS A 11 7.254 2.758 0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.878 5.109 0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.721 4.553 2.013 1.00 0.00 H new ATOM 169 N GLY A 12 8.532 0.833 0.859 1.00 0.00 N ATOM 170 CA GLY A 12 9.271 -0.317 1.339 1.00 0.00 C ATOM 171 C GLY A 12 10.728 0.026 1.556 1.00 0.00 C ATOM 172 O GLY A 12 11.399 0.496 0.630 1.00 0.00 O ATOM 0 H GLY A 12 8.214 0.767 -0.108 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.834 -0.670 2.273 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.189 -1.132 0.620 1.00 0.00 H new ATOM 176 N CYS A 13 11.196 -0.184 2.787 1.00 0.00 N ATOM 177 CA CYS A 13 12.573 0.127 3.175 1.00 0.00 C ATOM 178 C CYS A 13 13.586 -0.800 2.561 1.00 0.00 C ATOM 179 O CYS A 13 14.635 -0.382 2.070 1.00 0.00 O ATOM 180 CB CYS A 13 12.753 -0.021 4.697 1.00 0.00 C ATOM 181 SG CYS A 13 12.752 -1.767 5.311 1.00 0.00 S ATOM 0 H CYS A 13 10.632 -0.574 3.542 1.00 0.00 H new ATOM 0 HA CYS A 13 12.739 1.147 2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 13 13.693 0.450 4.985 1.00 0.00 H new ATOM 0 HB3 CYS A 13 11.955 0.526 5.198 1.00 0.00 H new ATOM 186 N CYS A 14 13.318 -2.069 2.740 1.00 0.00 N ATOM 187 CA CYS A 14 14.244 -3.092 2.370 1.00 0.00 C ATOM 188 C CYS A 14 13.670 -4.085 1.365 1.00 0.00 C ATOM 189 O CYS A 14 14.227 -4.260 0.281 1.00 0.00 O ATOM 190 CB CYS A 14 14.618 -3.738 3.691 1.00 0.00 C ATOM 191 SG CYS A 14 14.691 -2.506 5.065 1.00 0.00 S ATOM 0 H CYS A 14 12.449 -2.415 3.147 1.00 0.00 H new ATOM 0 HA CYS A 14 15.111 -2.690 1.846 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.890 -4.512 3.936 1.00 0.00 H new ATOM 0 HB3 CYS A 14 15.586 -4.230 3.593 1.00 0.00 H new ATOM 196 N HIS A 15 12.557 -4.725 1.711 1.00 0.00 N ATOM 197 CA HIS A 15 11.935 -5.680 0.802 1.00 0.00 C ATOM 198 C HIS A 15 11.589 -4.977 -0.503 1.00 0.00 C ATOM 199 O HIS A 15 12.329 -5.062 -1.483 1.00 0.00 O ATOM 200 CB HIS A 15 10.678 -6.286 1.431 1.00 0.00 C ATOM 201 CG HIS A 15 10.002 -7.305 0.564 1.00 0.00 C ATOM 202 ND1 HIS A 15 9.494 -7.016 -0.686 1.00 0.00 N ATOM 203 CD2 HIS A 15 9.754 -8.620 0.773 1.00 0.00 C ATOM 204 CE1 HIS A 15 8.961 -8.107 -1.206 1.00 0.00 C ATOM 205 NE2 HIS A 15 9.106 -9.094 -0.341 1.00 0.00 N ATOM 0 H HIS A 15 12.074 -4.602 2.601 1.00 0.00 H new ATOM 0 HA HIS A 15 12.635 -6.491 0.603 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.945 -6.750 2.381 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.972 -5.486 1.654 1.00 0.00 H new ATOM 0 HD2 HIS A 15 10.017 -9.190 1.652 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.487 -8.179 -2.174 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.788 -10.053 -0.478 1.00 0.00 H new ATOM 214 N ARG A 16 10.480 -4.251 -0.494 1.00 0.00 N ATOM 215 CA ARG A 16 10.055 -3.494 -1.660 1.00 0.00 C ATOM 216 C ARG A 16 10.632 -2.081 -1.594 1.00 0.00 C ATOM 217 O ARG A 16 9.916 -1.132 -1.308 1.00 0.00 O ATOM 218 CB ARG A 16 8.521 -3.449 -1.773 1.00 0.00 C ATOM 219 CG ARG A 16 7.809 -2.907 -0.540 1.00 0.00 C ATOM 220 CD ARG A 16 7.678 -3.961 0.550 1.00 0.00 C ATOM 221 NE ARG A 16 6.877 -5.102 0.114 1.00 0.00 N ATOM 222 CZ ARG A 16 6.589 -6.141 0.892 1.00 0.00 C ATOM 223 NH1 ARG A 16 7.035 -6.183 2.140 1.00 0.00 N ATOM 224 NH2 ARG A 16 5.852 -7.139 0.422 1.00 0.00 N ATOM 0 H ARG A 16 9.858 -4.171 0.310 1.00 0.00 H new ATOM 0 HA ARG A 16 10.433 -3.995 -2.552 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.251 -2.834 -2.632 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.155 -4.456 -1.974 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.358 -2.049 -0.151 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.818 -2.550 -0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.670 -4.305 0.843 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.222 -3.514 1.433 1.00 0.00 H new ATOM 0 HE ARG A 16 6.518 -5.102 -0.841 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.601 -5.417 2.506 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.812 -6.981 2.735 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.506 -7.110 -0.537 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.632 -7.936 1.020 1.00 0.00 H new ATOM 238 N SER A 17 11.941 -1.968 -1.849 1.00 0.00 N ATOM 239 CA SER A 17 12.658 -0.687 -1.819 1.00 0.00 C ATOM 240 C SER A 17 12.066 0.281 -2.831 1.00 0.00 C ATOM 241 O SER A 17 12.685 0.606 -3.845 1.00 0.00 O ATOM 242 CB SER A 17 14.145 -0.907 -2.110 1.00 0.00 C ATOM 243 OG SER A 17 14.851 0.321 -2.121 1.00 0.00 O ATOM 0 H SER A 17 12.534 -2.764 -2.083 1.00 0.00 H new ATOM 0 HA SER A 17 12.552 -0.256 -0.824 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.572 -1.568 -1.356 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.260 -1.405 -3.073 1.00 0.00 H new ATOM 0 HG SER A 17 15.798 0.152 -2.308 1.00 0.00 H new ATOM 249 N LYS A 18 10.851 0.712 -2.552 1.00 0.00 N ATOM 250 CA LYS A 18 10.132 1.622 -3.438 1.00 0.00 C ATOM 251 C LYS A 18 9.172 2.526 -2.667 1.00 0.00 C ATOM 252 O LYS A 18 8.460 2.067 -1.773 1.00 0.00 O ATOM 253 CB LYS A 18 9.373 0.810 -4.487 1.00 0.00 C ATOM 254 CG LYS A 18 8.526 -0.300 -3.886 1.00 0.00 C ATOM 255 CD LYS A 18 8.002 -1.266 -4.941 1.00 0.00 C ATOM 256 CE LYS A 18 9.115 -2.102 -5.562 1.00 0.00 C ATOM 257 NZ LYS A 18 10.055 -1.283 -6.378 1.00 0.00 N ATOM 0 H LYS A 18 10.334 0.447 -1.714 1.00 0.00 H new ATOM 0 HA LYS A 18 10.859 2.270 -3.927 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.731 1.479 -5.060 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.086 0.375 -5.187 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.119 -0.851 -3.155 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.685 0.139 -3.349 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.262 -1.927 -4.490 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.492 -0.704 -5.724 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.670 -2.607 -4.772 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.676 -2.878 -6.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.354 -1.826 -7.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.579 -0.410 -6.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.889 -1.040 -5.807 1.00 0.00 H new ATOM 271 N CYS A 19 9.144 3.807 -3.026 1.00 0.00 N ATOM 272 CA CYS A 19 8.255 4.766 -2.374 1.00 0.00 C ATOM 273 C CYS A 19 7.037 5.062 -3.247 1.00 0.00 C ATOM 274 O CYS A 19 7.170 5.341 -4.440 1.00 0.00 O ATOM 275 CB CYS A 19 9.002 6.063 -2.058 1.00 0.00 C ATOM 276 SG CYS A 19 10.300 5.890 -0.788 1.00 0.00 S ATOM 0 H CYS A 19 9.725 4.205 -3.764 1.00 0.00 H new ATOM 0 HA CYS A 19 7.910 4.322 -1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 19 9.455 6.441 -2.975 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.283 6.812 -1.726 1.00 0.00 H new ATOM 281 N GLY A 20 5.850 4.997 -2.646 1.00 0.00 N ATOM 282 CA GLY A 20 4.626 5.259 -3.387 1.00 0.00 C ATOM 283 C GLY A 20 3.381 4.931 -2.584 1.00 0.00 C ATOM 284 O GLY A 20 3.405 4.049 -1.731 1.00 0.00 O ATOM 0 H GLY A 20 5.714 4.768 -1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.600 6.309 -3.680 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.628 4.672 -4.305 1.00 0.00 H new ATOM 288 N MET A 21 2.289 5.643 -2.856 1.00 0.00 N ATOM 289 CA MET A 21 1.030 5.413 -2.147 1.00 0.00 C ATOM 290 C MET A 21 0.657 3.933 -2.171 1.00 0.00 C ATOM 291 O MET A 21 0.846 3.253 -3.180 1.00 0.00 O ATOM 292 CB MET A 21 -0.092 6.245 -2.770 1.00 0.00 C ATOM 293 CG MET A 21 0.136 7.745 -2.668 1.00 0.00 C ATOM 294 SD MET A 21 -1.199 8.703 -3.413 1.00 0.00 S ATOM 295 CE MET A 21 -2.596 8.167 -2.429 1.00 0.00 C ATOM 0 H MET A 21 2.249 6.381 -3.559 1.00 0.00 H new ATOM 0 HA MET A 21 1.164 5.720 -1.110 1.00 0.00 H new ATOM 0 HB2 MET A 21 -0.196 5.972 -3.820 1.00 0.00 H new ATOM 0 HB3 MET A 21 -1.033 5.995 -2.281 1.00 0.00 H new ATOM 0 HG2 MET A 21 0.236 8.023 -1.619 1.00 0.00 H new ATOM 0 HG3 MET A 21 1.077 8.000 -3.156 1.00 0.00 H new ATOM 0 HE1 MET A 21 -3.420 8.870 -2.553 1.00 0.00 H new ATOM 0 HE2 MET A 21 -2.912 7.176 -2.755 1.00 0.00 H new ATOM 0 HE3 MET A 21 -2.308 8.128 -1.379 1.00 0.00 H new ATOM 305 N CYS A 22 0.137 3.438 -1.052 1.00 0.00 N ATOM 306 CA CYS A 22 -0.249 2.035 -0.947 1.00 0.00 C ATOM 307 C CYS A 22 -1.650 1.891 -0.366 1.00 0.00 C ATOM 308 O CYS A 22 -1.962 2.465 0.677 1.00 0.00 O ATOM 309 CB CYS A 22 0.740 1.282 -0.060 1.00 0.00 C ATOM 310 SG CYS A 22 2.488 1.623 -0.445 1.00 0.00 S ATOM 0 H CYS A 22 -0.026 3.986 -0.207 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.241 1.613 -1.952 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.550 1.543 0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.559 0.212 -0.159 1.00 0.00 H new