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= -0.124 X(o=-0.12,f=-0.013) USER MOD Single : A 17 SER OG : rot -57:sc= 0.433 USER MOD Single : A 18 LYS NZ :NH3+ 147:sc= -3.26! (180deg=-5.86!) USER MOD Single : A 21 MET CE :methyl 159:sc= -0.2 (180deg=-0.846) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -7.143 3.462 1.983 1.00 0.00 N ATOM 82 CA ILE A 6 -7.298 4.786 1.395 1.00 0.00 C ATOM 83 C ILE A 6 -6.017 5.226 0.703 1.00 0.00 C ATOM 84 O ILE A 6 -5.655 6.403 0.728 1.00 0.00 O ATOM 85 CB ILE A 6 -7.669 5.832 2.458 1.00 0.00 C ATOM 86 CG1 ILE A 6 -7.002 5.493 3.792 1.00 0.00 C ATOM 87 CG2 ILE A 6 -9.181 5.930 2.607 1.00 0.00 C ATOM 88 CD1 ILE A 6 -7.287 6.496 4.890 1.00 0.00 C ATOM 0 HA ILE A 6 -8.104 4.716 0.665 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.302 6.806 2.134 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.339 4.508 4.116 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.924 5.428 3.643 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.424 6.676 3.364 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.622 6.223 1.654 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.580 4.962 2.910 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.780 6.188 5.805 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.925 7.479 4.588 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.361 6.544 5.069 1.00 0.00 H new ATOM 100 N CYS A 7 -5.336 4.269 0.086 1.00 0.00 N ATOM 101 CA CYS A 7 -4.090 4.540 -0.617 1.00 0.00 C ATOM 102 C CYS A 7 -3.079 5.242 0.282 1.00 0.00 C ATOM 103 O CYS A 7 -2.211 5.972 -0.199 1.00 0.00 O ATOM 104 CB CYS A 7 -4.353 5.368 -1.873 1.00 0.00 C ATOM 105 SG CYS A 7 -5.015 4.399 -3.264 1.00 0.00 S ATOM 0 H CYS A 7 -5.629 3.292 0.059 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.662 3.582 -0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.055 6.166 -1.631 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.424 5.845 -2.184 1.00 0.00 H new ATOM 0 HG CYS A 7 -5.210 5.181 -4.284 1.00 0.00 H new ATOM 110 N ILE A 8 -3.188 5.004 1.588 1.00 0.00 N ATOM 111 CA ILE A 8 -2.270 5.600 2.557 1.00 0.00 C ATOM 112 C ILE A 8 -0.817 5.443 2.110 1.00 0.00 C ATOM 113 O ILE A 8 -0.422 4.395 1.598 1.00 0.00 O ATOM 114 CB ILE A 8 -2.423 4.959 3.949 1.00 0.00 C ATOM 115 CG1 ILE A 8 -2.284 3.437 3.848 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.756 5.344 4.570 1.00 0.00 C ATOM 117 CD1 ILE A 8 -2.308 2.732 5.188 1.00 0.00 C ATOM 0 H ILE A 8 -3.902 4.403 1.999 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.525 6.658 2.616 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.630 5.333 4.597 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.092 3.048 3.228 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.350 3.200 3.339 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.846 4.882 5.553 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.810 6.428 4.672 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.568 4.999 3.931 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.205 1.658 5.036 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.484 3.092 5.803 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.253 2.938 5.691 1.00 0.00 H new ATOM 129 N PHE A 9 -0.029 6.494 2.307 1.00 0.00 N ATOM 130 CA PHE A 9 1.380 6.482 1.929 1.00 0.00 C ATOM 131 C PHE A 9 2.162 5.476 2.774 1.00 0.00 C ATOM 132 O PHE A 9 2.005 5.425 3.994 1.00 0.00 O ATOM 133 CB PHE A 9 1.971 7.884 2.108 1.00 0.00 C ATOM 134 CG PHE A 9 3.382 8.025 1.608 1.00 0.00 C ATOM 135 CD1 PHE A 9 3.681 7.823 0.270 1.00 0.00 C ATOM 136 CD2 PHE A 9 4.408 8.359 2.476 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.977 7.954 -0.191 1.00 0.00 C ATOM 138 CE2 PHE A 9 5.706 8.490 2.020 1.00 0.00 C ATOM 139 CZ PHE A 9 5.991 8.288 0.684 1.00 0.00 C ATOM 0 H PHE A 9 -0.343 7.368 2.728 1.00 0.00 H new ATOM 0 HA PHE A 9 1.457 6.183 0.884 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.339 8.602 1.586 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.944 8.145 3.166 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.893 7.560 -0.420 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.191 8.519 3.522 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.197 7.795 -1.236 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.497 8.750 2.708 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.004 8.391 0.325 1.00 0.00 H new ATOM 149 N CYS A 10 3.013 4.683 2.121 1.00 0.00 N ATOM 150 CA CYS A 10 3.823 3.694 2.829 1.00 0.00 C ATOM 151 C CYS A 10 5.046 3.303 2.001 1.00 0.00 C ATOM 152 O CYS A 10 4.949 3.082 0.793 1.00 0.00 O ATOM 153 CB CYS A 10 2.990 2.450 3.177 1.00 0.00 C ATOM 154 SG CYS A 10 3.034 1.111 1.936 1.00 0.00 S ATOM 0 H CYS A 10 3.158 4.706 1.112 1.00 0.00 H new ATOM 0 HA CYS A 10 4.167 4.146 3.759 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.341 2.052 4.129 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.954 2.755 3.322 1.00 0.00 H new ATOM 159 N CYS A 11 6.200 3.241 2.656 1.00 0.00 N ATOM 160 CA CYS A 11 7.447 2.896 1.981 1.00 0.00 C ATOM 161 C CYS A 11 7.596 1.391 1.786 1.00 0.00 C ATOM 162 O CYS A 11 7.419 0.611 2.722 1.00 0.00 O ATOM 163 CB CYS A 11 8.646 3.429 2.767 1.00 0.00 C ATOM 164 SG CYS A 11 8.861 5.236 2.671 1.00 0.00 S ATOM 0 H CYS A 11 6.298 3.425 3.654 1.00 0.00 H new ATOM 0 HA CYS A 11 7.416 3.363 0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.536 3.143 3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.551 2.947 2.398 1.00 0.00 H new ATOM 169 N GLY A 12 7.951 0.998 0.565 1.00 0.00 N ATOM 170 CA GLY A 12 8.157 -0.406 0.260 1.00 0.00 C ATOM 171 C GLY A 12 9.488 -0.889 0.799 1.00 0.00 C ATOM 172 O GLY A 12 10.447 -1.054 0.037 1.00 0.00 O ATOM 0 H GLY A 12 8.100 1.631 -0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.350 -0.998 0.691 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.121 -0.557 -0.819 1.00 0.00 H new ATOM 176 N CYS A 13 9.531 -1.067 2.123 1.00 0.00 N ATOM 177 CA CYS A 13 10.731 -1.489 2.855 1.00 0.00 C ATOM 178 C CYS A 13 11.187 -2.885 2.530 1.00 0.00 C ATOM 179 O CYS A 13 12.377 -3.159 2.370 1.00 0.00 O ATOM 180 CB CYS A 13 10.436 -1.519 4.366 1.00 0.00 C ATOM 181 SG CYS A 13 9.246 -2.838 4.890 1.00 0.00 S ATOM 0 H CYS A 13 8.722 -0.920 2.726 1.00 0.00 H new ATOM 0 HA CYS A 13 11.499 -0.771 2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.374 -1.659 4.904 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.039 -0.549 4.665 1.00 0.00 H new ATOM 186 N CYS A 14 10.235 -3.773 2.604 1.00 0.00 N ATOM 187 CA CYS A 14 10.498 -5.171 2.502 1.00 0.00 C ATOM 188 C CYS A 14 9.861 -5.804 1.274 1.00 0.00 C ATOM 189 O CYS A 14 10.517 -6.564 0.563 1.00 0.00 O ATOM 190 CB CYS A 14 9.984 -5.728 3.815 1.00 0.00 C ATOM 191 SG CYS A 14 10.347 -4.587 5.223 1.00 0.00 S ATOM 0 H CYS A 14 9.251 -3.540 2.738 1.00 0.00 H new ATOM 0 HA CYS A 14 11.555 -5.392 2.356 1.00 0.00 H new ATOM 0 HB2 CYS A 14 8.909 -5.892 3.746 1.00 0.00 H new ATOM 0 HB3 CYS A 14 10.443 -6.699 4.004 1.00 0.00 H new ATOM 196 N HIS A 15 8.610 -5.461 0.995 1.00 0.00 N ATOM 197 CA HIS A 15 7.946 -5.976 -0.195 1.00 0.00 C ATOM 198 C HIS A 15 8.671 -5.400 -1.407 1.00 0.00 C ATOM 199 O HIS A 15 9.845 -5.697 -1.630 1.00 0.00 O ATOM 200 CB HIS A 15 6.464 -5.589 -0.204 1.00 0.00 C ATOM 201 CG HIS A 15 5.685 -6.132 0.957 1.00 0.00 C ATOM 202 ND1 HIS A 15 4.343 -5.874 1.148 1.00 0.00 N ATOM 203 CD2 HIS A 15 6.062 -6.924 1.991 1.00 0.00 C ATOM 204 CE1 HIS A 15 3.930 -6.482 2.247 1.00 0.00 C ATOM 205 NE2 HIS A 15 4.954 -7.126 2.775 1.00 0.00 N ATOM 0 H HIS A 15 8.041 -4.837 1.568 1.00 0.00 H new ATOM 0 HA HIS A 15 7.986 -7.065 -0.213 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.383 -4.502 -0.206 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.012 -5.944 -1.130 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.051 -7.322 2.165 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.926 -6.456 2.645 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.926 -7.684 3.628 1.00 0.00 H new ATOM 214 N ARG A 16 8.011 -4.530 -2.158 1.00 0.00 N ATOM 215 CA ARG A 16 8.671 -3.889 -3.282 1.00 0.00 C ATOM 216 C ARG A 16 9.600 -2.805 -2.738 1.00 0.00 C ATOM 217 O ARG A 16 9.192 -2.010 -1.903 1.00 0.00 O ATOM 218 CB ARG A 16 7.648 -3.313 -4.275 1.00 0.00 C ATOM 219 CG ARG A 16 6.336 -2.851 -3.645 1.00 0.00 C ATOM 220 CD ARG A 16 6.517 -1.631 -2.754 1.00 0.00 C ATOM 221 NE ARG A 16 5.245 -1.149 -2.219 1.00 0.00 N ATOM 222 CZ ARG A 16 4.470 -1.853 -1.398 1.00 0.00 C ATOM 223 NH1 ARG A 16 4.844 -3.061 -0.996 1.00 0.00 N ATOM 224 NH2 ARG A 16 3.322 -1.347 -0.971 1.00 0.00 N ATOM 0 H ARG A 16 7.039 -4.257 -2.013 1.00 0.00 H new ATOM 0 HA ARG A 16 9.256 -4.624 -3.835 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.102 -2.470 -4.795 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.427 -4.070 -5.028 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.620 -2.619 -4.433 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.911 -3.666 -3.059 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.186 -1.880 -1.930 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.996 -0.834 -3.323 1.00 0.00 H new ATOM 0 HE ARG A 16 4.933 -0.217 -2.491 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.729 -3.454 -1.316 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.246 -3.597 -0.367 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.031 -0.417 -1.272 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.729 -1.888 -0.342 1.00 0.00 H new ATOM 238 N SER A 17 10.856 -2.803 -3.178 1.00 0.00 N ATOM 239 CA SER A 17 11.841 -1.828 -2.696 1.00 0.00 C ATOM 240 C SER A 17 11.553 -0.430 -3.239 1.00 0.00 C ATOM 241 O SER A 17 12.399 0.176 -3.897 1.00 0.00 O ATOM 242 CB SER A 17 13.252 -2.262 -3.096 1.00 0.00 C ATOM 243 OG SER A 17 14.223 -1.350 -2.615 1.00 0.00 O ATOM 0 H SER A 17 11.219 -3.463 -3.866 1.00 0.00 H new ATOM 0 HA SER A 17 11.769 -1.790 -1.609 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.456 -3.257 -2.700 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.320 -2.331 -4.182 1.00 0.00 H new ATOM 0 HG SER A 17 14.025 -0.452 -2.955 1.00 0.00 H new ATOM 249 N LYS A 18 10.356 0.074 -2.963 1.00 0.00 N ATOM 250 CA LYS A 18 9.962 1.402 -3.434 1.00 0.00 C ATOM 251 C LYS A 18 8.946 2.058 -2.502 1.00 0.00 C ATOM 252 O LYS A 18 7.959 1.432 -2.116 1.00 0.00 O ATOM 253 CB LYS A 18 9.392 1.316 -4.853 1.00 0.00 C ATOM 254 CG LYS A 18 8.219 0.356 -4.981 1.00 0.00 C ATOM 255 CD LYS A 18 7.653 0.329 -6.396 1.00 0.00 C ATOM 256 CE LYS A 18 6.904 1.610 -6.740 1.00 0.00 C ATOM 257 NZ LYS A 18 7.803 2.797 -6.794 1.00 0.00 N ATOM 0 H LYS A 18 9.643 -0.411 -2.419 1.00 0.00 H new ATOM 0 HA LYS A 18 10.857 2.024 -3.441 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.074 2.310 -5.168 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.183 1.003 -5.535 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.540 -0.647 -4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.435 0.647 -4.283 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.465 0.183 -7.108 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.980 -0.522 -6.500 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.407 1.490 -7.703 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.124 1.782 -5.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.457 3.462 -7.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.814 3.267 -5.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.767 2.492 -7.039 1.00 0.00 H new ATOM 271 N CYS A 19 9.173 3.325 -2.167 1.00 0.00 N ATOM 272 CA CYS A 19 8.248 4.055 -1.305 1.00 0.00 C ATOM 273 C CYS A 19 7.271 4.872 -2.147 1.00 0.00 C ATOM 274 O CYS A 19 7.680 5.593 -3.057 1.00 0.00 O ATOM 275 CB CYS A 19 9.005 4.981 -0.349 1.00 0.00 C ATOM 276 SG CYS A 19 7.950 5.734 0.930 1.00 0.00 S ATOM 0 H CYS A 19 9.982 3.864 -2.476 1.00 0.00 H new ATOM 0 HA CYS A 19 7.692 3.326 -0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 19 9.801 4.416 0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 19 9.482 5.773 -0.926 1.00 0.00 H new ATOM 281 N GLY A 20 5.983 4.760 -1.839 1.00 0.00 N ATOM 282 CA GLY A 20 4.978 5.503 -2.583 1.00 0.00 C ATOM 283 C GLY A 20 3.572 5.250 -2.075 1.00 0.00 C ATOM 284 O GLY A 20 3.388 4.799 -0.944 1.00 0.00 O ATOM 0 H GLY A 20 5.617 4.171 -1.091 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.197 6.569 -2.519 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.035 5.229 -3.636 1.00 0.00 H new ATOM 288 N MET A 21 2.579 5.533 -2.914 1.00 0.00 N ATOM 289 CA MET A 21 1.185 5.323 -2.540 1.00 0.00 C ATOM 290 C MET A 21 0.883 3.835 -2.436 1.00 0.00 C ATOM 291 O MET A 21 1.227 3.061 -3.331 1.00 0.00 O ATOM 292 CB MET A 21 0.251 5.980 -3.558 1.00 0.00 C ATOM 293 CG MET A 21 0.424 7.487 -3.658 1.00 0.00 C ATOM 294 SD MET A 21 -0.702 8.240 -4.850 1.00 0.00 S ATOM 295 CE MET A 21 -2.289 7.793 -4.151 1.00 0.00 C ATOM 0 H MET A 21 2.714 5.907 -3.853 1.00 0.00 H new ATOM 0 HA MET A 21 1.018 5.784 -1.567 1.00 0.00 H new ATOM 0 HB2 MET A 21 0.426 5.537 -4.538 1.00 0.00 H new ATOM 0 HB3 MET A 21 -0.781 5.758 -3.288 1.00 0.00 H new ATOM 0 HG2 MET A 21 0.260 7.933 -2.677 1.00 0.00 H new ATOM 0 HG3 MET A 21 1.452 7.712 -3.943 1.00 0.00 H new ATOM 0 HE1 MET A 21 -3.057 8.468 -4.530 1.00 0.00 H new ATOM 0 HE2 MET A 21 -2.535 6.769 -4.432 1.00 0.00 H new ATOM 0 HE3 MET A 21 -2.243 7.870 -3.065 1.00 0.00 H new ATOM 305 N CYS A 22 0.252 3.433 -1.339 1.00 0.00 N ATOM 306 CA CYS A 22 -0.074 2.030 -1.127 1.00 0.00 C ATOM 307 C CYS A 22 -1.583 1.827 -1.045 1.00 0.00 C ATOM 308 O CYS A 22 -2.238 2.335 -0.136 1.00 0.00 O ATOM 309 CB CYS A 22 0.606 1.542 0.150 1.00 0.00 C ATOM 310 SG CYS A 22 2.375 1.975 0.227 1.00 0.00 S ATOM 0 H CYS A 22 -0.042 4.056 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 22 0.290 1.449 -1.974 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.095 1.970 1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.499 0.460 0.221 1.00 0.00 H new