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= -0.0508 K(o=-0.051,f=-1.2) USER MOD Single : A 17 SER OG : rot 61:sc= 0.481 USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= -0.0624 (180deg=-0.258) USER MOD Single : A 21 MET CE :methyl -161:sc= -0.255 (180deg=-0.89) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -7.651 1.601 2.949 1.00 0.00 N ATOM 82 CA ILE A 6 -7.411 2.988 3.331 1.00 0.00 C ATOM 83 C ILE A 6 -6.644 3.742 2.247 1.00 0.00 C ATOM 84 O ILE A 6 -6.867 4.934 2.034 1.00 0.00 O ATOM 85 CB ILE A 6 -6.639 3.073 4.663 1.00 0.00 C ATOM 86 CG1 ILE A 6 -5.369 2.218 4.595 1.00 0.00 C ATOM 87 CG2 ILE A 6 -7.530 2.631 5.816 1.00 0.00 C ATOM 88 CD1 ILE A 6 -4.580 2.189 5.889 1.00 0.00 C ATOM 0 HA ILE A 6 -8.387 3.456 3.457 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.344 4.108 4.836 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.643 1.198 4.325 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.729 2.598 3.799 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.974 2.695 6.751 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.405 3.279 5.869 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.850 1.602 5.654 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.696 1.564 5.762 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.274 3.202 6.151 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.202 1.780 6.685 1.00 0.00 H new ATOM 100 N CYS A 7 -5.740 3.038 1.567 1.00 0.00 N ATOM 101 CA CYS A 7 -4.935 3.634 0.504 1.00 0.00 C ATOM 102 C CYS A 7 -4.026 4.736 1.041 1.00 0.00 C ATOM 103 O CYS A 7 -3.950 5.825 0.472 1.00 0.00 O ATOM 104 CB CYS A 7 -5.834 4.186 -0.606 1.00 0.00 C ATOM 105 SG CYS A 7 -6.742 2.916 -1.551 1.00 0.00 S ATOM 0 H CYS A 7 -5.547 2.051 1.735 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.303 2.848 0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.554 4.875 -0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.222 4.765 -1.297 1.00 0.00 H new ATOM 0 HG CYS A 7 -7.472 3.491 -2.461 1.00 0.00 H new ATOM 110 N ILE A 8 -3.336 4.443 2.140 1.00 0.00 N ATOM 111 CA ILE A 8 -2.427 5.405 2.755 1.00 0.00 C ATOM 112 C ILE A 8 -1.066 5.416 2.066 1.00 0.00 C ATOM 113 O ILE A 8 -0.578 4.382 1.603 1.00 0.00 O ATOM 114 CB ILE A 8 -2.218 5.113 4.254 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.679 3.693 4.450 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.518 5.311 5.019 1.00 0.00 C ATOM 117 CD1 ILE A 8 -1.336 3.366 5.889 1.00 0.00 C ATOM 0 H ILE A 8 -3.389 3.546 2.623 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.897 6.382 2.640 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.482 5.814 4.648 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.421 2.979 4.091 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.789 3.564 3.835 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.354 5.101 6.076 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.856 6.341 4.902 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.277 4.633 4.628 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.961 2.344 5.950 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.571 4.056 6.247 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.229 3.462 6.507 1.00 0.00 H new ATOM 129 N PHE A 9 -0.454 6.595 2.019 1.00 0.00 N ATOM 130 CA PHE A 9 0.860 6.758 1.409 1.00 0.00 C ATOM 131 C PHE A 9 1.919 6.031 2.234 1.00 0.00 C ATOM 132 O PHE A 9 1.911 6.100 3.463 1.00 0.00 O ATOM 133 CB PHE A 9 1.209 8.246 1.302 1.00 0.00 C ATOM 134 CG PHE A 9 2.566 8.515 0.713 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.926 7.982 -0.515 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.484 9.303 1.391 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.174 8.229 -1.056 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.732 9.553 0.856 1.00 0.00 C ATOM 139 CZ PHE A 9 5.077 9.016 -0.369 1.00 0.00 C ATOM 0 H PHE A 9 -0.850 7.455 2.398 1.00 0.00 H new ATOM 0 HA PHE A 9 0.837 6.327 0.408 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.455 8.743 0.692 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.160 8.692 2.295 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.223 7.366 -1.056 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.220 9.726 2.349 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.442 7.807 -2.014 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.438 10.168 1.395 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.052 9.212 -0.789 1.00 0.00 H new ATOM 149 N CYS A 10 2.825 5.331 1.556 1.00 0.00 N ATOM 150 CA CYS A 10 3.883 4.591 2.237 1.00 0.00 C ATOM 151 C CYS A 10 4.937 4.109 1.245 1.00 0.00 C ATOM 152 O CYS A 10 4.632 3.831 0.085 1.00 0.00 O ATOM 153 CB CYS A 10 3.288 3.405 3.010 1.00 0.00 C ATOM 154 SG CYS A 10 3.791 1.759 2.400 1.00 0.00 S ATOM 0 H CYS A 10 2.848 5.261 0.539 1.00 0.00 H new ATOM 0 HA CYS A 10 4.369 5.262 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.576 3.492 4.058 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.201 3.474 2.972 1.00 0.00 H new ATOM 159 N CYS A 11 6.180 4.020 1.700 1.00 0.00 N ATOM 160 CA CYS A 11 7.269 3.575 0.840 1.00 0.00 C ATOM 161 C CYS A 11 7.962 2.348 1.413 1.00 0.00 C ATOM 162 O CYS A 11 8.425 2.362 2.553 1.00 0.00 O ATOM 163 CB CYS A 11 8.292 4.694 0.650 1.00 0.00 C ATOM 164 SG CYS A 11 9.710 4.218 -0.391 1.00 0.00 S ATOM 0 H CYS A 11 6.458 4.249 2.654 1.00 0.00 H new ATOM 0 HA CYS A 11 6.836 3.310 -0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.797 5.556 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.659 5.009 1.627 1.00 0.00 H new ATOM 169 N GLY A 12 8.051 1.295 0.607 1.00 0.00 N ATOM 170 CA GLY A 12 8.714 0.086 1.050 1.00 0.00 C ATOM 171 C GLY A 12 10.206 0.295 1.197 1.00 0.00 C ATOM 172 O GLY A 12 10.900 0.575 0.211 1.00 0.00 O ATOM 0 H GLY A 12 7.677 1.259 -0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.294 -0.232 2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.526 -0.716 0.336 1.00 0.00 H new ATOM 176 N CYS A 13 10.684 0.170 2.436 1.00 0.00 N ATOM 177 CA CYS A 13 12.096 0.357 2.769 1.00 0.00 C ATOM 178 C CYS A 13 12.993 -0.705 2.188 1.00 0.00 C ATOM 179 O CYS A 13 13.815 -0.466 1.303 1.00 0.00 O ATOM 180 CB CYS A 13 12.295 0.286 4.295 1.00 0.00 C ATOM 181 SG CYS A 13 13.905 -0.462 4.815 1.00 0.00 S ATOM 0 H CYS A 13 10.100 -0.065 3.239 1.00 0.00 H new ATOM 0 HA CYS A 13 12.362 1.328 2.352 1.00 0.00 H new ATOM 0 HB2 CYS A 13 12.225 1.293 4.707 1.00 0.00 H new ATOM 0 HB3 CYS A 13 11.481 -0.293 4.730 1.00 0.00 H new ATOM 186 N CYS A 14 12.883 -1.848 2.815 1.00 0.00 N ATOM 187 CA CYS A 14 13.716 -2.977 2.544 1.00 0.00 C ATOM 188 C CYS A 14 13.002 -4.038 1.715 1.00 0.00 C ATOM 189 O CYS A 14 13.568 -4.558 0.754 1.00 0.00 O ATOM 190 CB CYS A 14 14.148 -3.488 3.910 1.00 0.00 C ATOM 191 SG CYS A 14 13.507 -2.452 5.299 1.00 0.00 S ATOM 0 H CYS A 14 12.192 -2.017 3.546 1.00 0.00 H new ATOM 0 HA CYS A 14 14.577 -2.705 1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.799 -4.513 4.036 1.00 0.00 H new ATOM 0 HB3 CYS A 14 15.237 -3.514 3.955 1.00 0.00 H new ATOM 196 N HIS A 15 11.755 -4.337 2.065 1.00 0.00 N ATOM 197 CA HIS A 15 10.983 -5.315 1.310 1.00 0.00 C ATOM 198 C HIS A 15 10.862 -4.826 -0.129 1.00 0.00 C ATOM 199 O HIS A 15 11.721 -5.109 -0.966 1.00 0.00 O ATOM 200 CB HIS A 15 9.597 -5.508 1.935 1.00 0.00 C ATOM 201 CG HIS A 15 8.785 -6.600 1.304 1.00 0.00 C ATOM 202 ND1 HIS A 15 7.500 -6.903 1.703 1.00 0.00 N ATOM 203 CD2 HIS A 15 9.077 -7.465 0.302 1.00 0.00 C ATOM 204 CE1 HIS A 15 7.039 -7.907 0.978 1.00 0.00 C ATOM 205 NE2 HIS A 15 7.976 -8.266 0.120 1.00 0.00 N ATOM 0 H HIS A 15 11.263 -3.922 2.856 1.00 0.00 H new ATOM 0 HA HIS A 15 11.489 -6.280 1.330 1.00 0.00 H new ATOM 0 HB2 HIS A 15 9.716 -5.726 2.996 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.044 -4.571 1.862 1.00 0.00 H new ATOM 0 HD2 HIS A 15 10.003 -7.515 -0.251 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.062 -8.357 1.071 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.895 -9.016 -0.566 1.00 0.00 H new ATOM 214 N ARG A 16 9.818 -4.053 -0.403 1.00 0.00 N ATOM 215 CA ARG A 16 9.626 -3.483 -1.728 1.00 0.00 C ATOM 216 C ARG A 16 10.284 -2.104 -1.789 1.00 0.00 C ATOM 217 O ARG A 16 9.740 -1.134 -1.280 1.00 0.00 O ATOM 218 CB ARG A 16 8.133 -3.391 -2.090 1.00 0.00 C ATOM 219 CG ARG A 16 7.290 -2.563 -1.125 1.00 0.00 C ATOM 220 CD ARG A 16 6.994 -3.314 0.164 1.00 0.00 C ATOM 221 NE ARG A 16 6.216 -4.528 -0.072 1.00 0.00 N ATOM 222 CZ ARG A 16 4.975 -4.532 -0.554 1.00 0.00 C ATOM 223 NH1 ARG A 16 4.363 -3.388 -0.836 1.00 0.00 N ATOM 224 NH2 ARG A 16 4.342 -5.680 -0.750 1.00 0.00 N ATOM 0 H ARG A 16 9.095 -3.808 0.273 1.00 0.00 H new ATOM 0 HA ARG A 16 10.096 -4.140 -2.460 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.041 -2.964 -3.089 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.722 -4.399 -2.136 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.813 -1.635 -0.892 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.352 -2.288 -1.608 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.932 -3.575 0.654 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.449 -2.662 0.846 1.00 0.00 H new ATOM 0 HE ARG A 16 6.649 -5.425 0.145 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.844 -2.501 -0.684 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.412 -3.396 -1.205 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.806 -6.562 -0.531 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.391 -5.682 -1.119 1.00 0.00 H new ATOM 238 N SER A 17 11.464 -2.032 -2.400 1.00 0.00 N ATOM 239 CA SER A 17 12.209 -0.776 -2.516 1.00 0.00 C ATOM 240 C SER A 17 11.498 0.189 -3.455 1.00 0.00 C ATOM 241 O SER A 17 11.995 0.502 -4.537 1.00 0.00 O ATOM 242 CB SER A 17 13.628 -1.046 -3.018 1.00 0.00 C ATOM 243 OG SER A 17 13.613 -1.673 -4.290 1.00 0.00 O ATOM 0 H SER A 17 11.929 -2.833 -2.826 1.00 0.00 H new ATOM 0 HA SER A 17 12.263 -0.319 -1.528 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.179 -0.108 -3.079 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.155 -1.679 -2.304 1.00 0.00 H new ATOM 0 HG SER A 17 13.170 -1.087 -4.939 1.00 0.00 H new ATOM 249 N LYS A 18 10.323 0.644 -3.039 1.00 0.00 N ATOM 250 CA LYS A 18 9.533 1.564 -3.857 1.00 0.00 C ATOM 251 C LYS A 18 8.706 2.528 -3.010 1.00 0.00 C ATOM 252 O LYS A 18 8.123 2.138 -2.000 1.00 0.00 O ATOM 253 CB LYS A 18 8.612 0.773 -4.791 1.00 0.00 C ATOM 254 CG LYS A 18 7.634 -0.130 -4.059 1.00 0.00 C ATOM 255 CD LYS A 18 6.752 -0.898 -5.030 1.00 0.00 C ATOM 256 CE LYS A 18 5.766 -1.793 -4.298 1.00 0.00 C ATOM 257 NZ LYS A 18 4.855 -1.012 -3.415 1.00 0.00 N ATOM 0 H LYS A 18 9.896 0.395 -2.147 1.00 0.00 H new ATOM 0 HA LYS A 18 10.233 2.160 -4.442 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.053 1.472 -5.413 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.222 0.167 -5.461 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.184 -0.832 -3.432 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.011 0.469 -3.395 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.208 -0.196 -5.662 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.375 -1.503 -5.688 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.176 -2.353 -5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.313 -2.523 -3.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.076 -1.622 -3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.385 -0.664 -2.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.468 -0.204 -3.943 1.00 0.00 H new ATOM 271 N CYS A 19 8.644 3.786 -3.443 1.00 0.00 N ATOM 272 CA CYS A 19 7.869 4.805 -2.739 1.00 0.00 C ATOM 273 C CYS A 19 6.585 5.133 -3.501 1.00 0.00 C ATOM 274 O CYS A 19 6.630 5.464 -4.686 1.00 0.00 O ATOM 275 CB CYS A 19 8.699 6.080 -2.559 1.00 0.00 C ATOM 276 SG CYS A 19 10.125 5.902 -1.439 1.00 0.00 S ATOM 0 H CYS A 19 9.122 4.124 -4.279 1.00 0.00 H new ATOM 0 HA CYS A 19 7.605 4.408 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 19 9.058 6.405 -3.535 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.051 6.870 -2.179 1.00 0.00 H new ATOM 281 N GLY A 20 5.443 5.049 -2.819 1.00 0.00 N ATOM 282 CA GLY A 20 4.175 5.352 -3.464 1.00 0.00 C ATOM 283 C GLY A 20 2.972 4.970 -2.620 1.00 0.00 C ATOM 284 O GLY A 20 3.008 5.070 -1.396 1.00 0.00 O ATOM 0 H GLY A 20 5.373 4.778 -1.838 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.132 6.418 -3.685 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.124 4.826 -4.417 1.00 0.00 H new ATOM 288 N MET A 21 1.904 4.533 -3.281 1.00 0.00 N ATOM 289 CA MET A 21 0.679 4.134 -2.589 1.00 0.00 C ATOM 290 C MET A 21 0.768 2.689 -2.108 1.00 0.00 C ATOM 291 O MET A 21 1.261 1.816 -2.822 1.00 0.00 O ATOM 292 CB MET A 21 -0.529 4.302 -3.511 1.00 0.00 C ATOM 293 CG MET A 21 -0.762 5.736 -3.955 1.00 0.00 C ATOM 294 SD MET A 21 -2.158 5.898 -5.085 1.00 0.00 S ATOM 295 CE MET A 21 -1.623 4.849 -6.435 1.00 0.00 C ATOM 0 H MET A 21 1.861 4.446 -4.296 1.00 0.00 H new ATOM 0 HA MET A 21 0.558 4.779 -1.719 1.00 0.00 H new ATOM 0 HB2 MET A 21 -0.392 3.675 -4.392 1.00 0.00 H new ATOM 0 HB3 MET A 21 -1.420 3.940 -2.998 1.00 0.00 H new ATOM 0 HG2 MET A 21 -0.936 6.360 -3.078 1.00 0.00 H new ATOM 0 HG3 MET A 21 0.138 6.112 -4.440 1.00 0.00 H new ATOM 0 HE1 MET A 21 -2.188 5.096 -7.334 1.00 0.00 H new ATOM 0 HE2 MET A 21 -0.560 5.007 -6.619 1.00 0.00 H new ATOM 0 HE3 MET A 21 -1.795 3.805 -6.175 1.00 0.00 H new ATOM 305 N CYS A 22 0.287 2.442 -0.891 1.00 0.00 N ATOM 306 CA CYS A 22 0.316 1.100 -0.319 1.00 0.00 C ATOM 307 C CYS A 22 -1.092 0.632 0.043 1.00 0.00 C ATOM 308 O CYS A 22 -1.370 0.288 1.192 1.00 0.00 O ATOM 309 CB CYS A 22 1.225 1.073 0.910 1.00 0.00 C ATOM 310 SG CYS A 22 2.929 1.617 0.568 1.00 0.00 S ATOM 0 H CYS A 22 -0.126 3.151 -0.285 1.00 0.00 H new ATOM 0 HA CYS A 22 0.716 0.414 -1.066 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.797 1.712 1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.249 0.060 1.311 1.00 0.00 H new