USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=5 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 Set 1.1: A 7 CYS SG : rot 180:sc= -3.69! USER MOD Set 1.2: A 21 MET CE :methyl 142:sc= -0.186 (180deg=-0.674) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.416 F(o=-0.97,f=-0.42) USER MOD Single : A 17 SER OG : rot 23:sc= 0.852 USER MOD Single : A 18 LYS NZ :NH3+ -143:sc= -3.78! (180deg=-6.64!) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -8.355 2.998 3.490 1.00 0.00 N ATOM 82 CA ILE A 6 -7.750 4.316 3.569 1.00 0.00 C ATOM 83 C ILE A 6 -6.563 4.390 2.622 1.00 0.00 C ATOM 84 O ILE A 6 -6.234 5.452 2.091 1.00 0.00 O ATOM 85 CB ILE A 6 -7.303 4.646 5.007 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.452 3.505 5.575 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.519 4.906 5.886 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.034 3.715 7.016 1.00 0.00 C ATOM 0 HA ILE A 6 -8.498 5.053 3.277 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.692 5.549 4.990 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.013 2.574 5.501 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.559 3.389 4.960 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.192 5.138 6.900 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.084 5.747 5.485 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.152 4.019 5.903 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.435 2.867 7.348 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.445 4.629 7.094 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.921 3.801 7.643 1.00 0.00 H new ATOM 100 N CYS A 7 -5.940 3.235 2.409 1.00 0.00 N ATOM 101 CA CYS A 7 -4.796 3.118 1.515 1.00 0.00 C ATOM 102 C CYS A 7 -3.660 4.039 1.943 1.00 0.00 C ATOM 103 O CYS A 7 -3.135 4.809 1.138 1.00 0.00 O ATOM 104 CB CYS A 7 -5.215 3.429 0.078 1.00 0.00 C ATOM 105 SG CYS A 7 -3.951 3.012 -1.162 1.00 0.00 S ATOM 0 H CYS A 7 -6.214 2.357 2.850 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.433 2.092 1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.129 2.881 -0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.451 4.490 -0.000 1.00 0.00 H new ATOM 0 HG CYS A 7 -4.393 3.307 -2.348 1.00 0.00 H new ATOM 110 N ILE A 8 -3.284 3.951 3.214 1.00 0.00 N ATOM 111 CA ILE A 8 -2.205 4.774 3.750 1.00 0.00 C ATOM 112 C ILE A 8 -0.962 4.700 2.868 1.00 0.00 C ATOM 113 O ILE A 8 -0.630 3.641 2.328 1.00 0.00 O ATOM 114 CB ILE A 8 -1.823 4.350 5.183 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.446 2.866 5.218 1.00 0.00 C ATOM 116 CG2 ILE A 8 -2.966 4.642 6.141 1.00 0.00 C ATOM 117 CD1 ILE A 8 -0.989 2.387 6.581 1.00 0.00 C ATOM 0 H ILE A 8 -3.710 3.319 3.892 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.577 5.798 3.769 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.955 4.928 5.501 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.306 2.274 4.904 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.652 2.684 4.494 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.683 4.338 7.149 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.184 5.710 6.132 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.852 4.088 5.830 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.739 1.327 6.529 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.110 2.953 6.890 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.789 2.536 7.306 1.00 0.00 H new ATOM 129 N PHE A 9 -0.283 5.832 2.723 1.00 0.00 N ATOM 130 CA PHE A 9 0.921 5.901 1.906 1.00 0.00 C ATOM 131 C PHE A 9 2.010 4.995 2.469 1.00 0.00 C ATOM 132 O PHE A 9 2.107 4.797 3.681 1.00 0.00 O ATOM 133 CB PHE A 9 1.431 7.341 1.818 1.00 0.00 C ATOM 134 CG PHE A 9 2.621 7.506 0.910 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.591 7.029 -0.394 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.769 8.136 1.363 1.00 0.00 C ATOM 137 CE1 PHE A 9 3.685 7.180 -1.224 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.865 8.288 0.536 1.00 0.00 C ATOM 139 CZ PHE A 9 4.823 7.810 -0.759 1.00 0.00 C ATOM 0 H PHE A 9 -0.547 6.715 3.161 1.00 0.00 H new ATOM 0 HA PHE A 9 0.667 5.557 0.903 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.624 7.982 1.465 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.697 7.685 2.818 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.704 6.535 -0.763 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.807 8.513 2.374 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.651 6.805 -2.236 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.754 8.780 0.902 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.679 7.929 -1.407 1.00 0.00 H new ATOM 149 N CYS A 10 2.821 4.447 1.575 1.00 0.00 N ATOM 150 CA CYS A 10 3.905 3.554 1.959 1.00 0.00 C ATOM 151 C CYS A 10 5.062 3.677 0.975 1.00 0.00 C ATOM 152 O CYS A 10 4.858 3.635 -0.236 1.00 0.00 O ATOM 153 CB CYS A 10 3.400 2.110 1.998 1.00 0.00 C ATOM 154 SG CYS A 10 2.601 1.570 0.450 1.00 0.00 S ATOM 0 H CYS A 10 2.747 4.607 0.570 1.00 0.00 H new ATOM 0 HA CYS A 10 4.259 3.834 2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.238 1.447 2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.690 2.005 2.819 1.00 0.00 H new ATOM 159 N CYS A 11 6.277 3.841 1.493 1.00 0.00 N ATOM 160 CA CYS A 11 7.448 3.985 0.633 1.00 0.00 C ATOM 161 C CYS A 11 8.617 3.143 1.135 1.00 0.00 C ATOM 162 O CYS A 11 9.253 3.477 2.134 1.00 0.00 O ATOM 163 CB CYS A 11 7.858 5.459 0.561 1.00 0.00 C ATOM 164 SG CYS A 11 9.268 5.813 -0.543 1.00 0.00 S ATOM 0 H CYS A 11 6.475 3.877 2.493 1.00 0.00 H new ATOM 0 HA CYS A 11 7.183 3.629 -0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.000 6.044 0.229 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.107 5.801 1.565 1.00 0.00 H new ATOM 169 N GLY A 12 8.905 2.060 0.416 1.00 0.00 N ATOM 170 CA GLY A 12 10.011 1.196 0.783 1.00 0.00 C ATOM 171 C GLY A 12 11.320 1.691 0.202 1.00 0.00 C ATOM 172 O GLY A 12 11.490 1.713 -1.025 1.00 0.00 O ATOM 0 H GLY A 12 8.391 1.767 -0.415 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.090 1.146 1.869 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.815 0.183 0.430 1.00 0.00 H new ATOM 176 N CYS A 13 12.224 2.102 1.093 1.00 0.00 N ATOM 177 CA CYS A 13 13.533 2.644 0.717 1.00 0.00 C ATOM 178 C CYS A 13 14.383 1.723 -0.127 1.00 0.00 C ATOM 179 O CYS A 13 14.538 1.899 -1.336 1.00 0.00 O ATOM 180 CB CYS A 13 14.370 2.961 1.969 1.00 0.00 C ATOM 181 SG CYS A 13 16.192 3.001 1.660 1.00 0.00 S ATOM 0 H CYS A 13 12.069 2.069 2.101 1.00 0.00 H new ATOM 0 HA CYS A 13 13.289 3.530 0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 13 14.058 3.926 2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 13 14.157 2.215 2.735 1.00 0.00 H new ATOM 186 N CYS A 14 15.040 0.832 0.582 1.00 0.00 N ATOM 187 CA CYS A 14 16.023 -0.046 0.012 1.00 0.00 C ATOM 188 C CYS A 14 15.581 -1.503 -0.046 1.00 0.00 C ATOM 189 O CYS A 14 15.438 -2.061 -1.135 1.00 0.00 O ATOM 190 CB CYS A 14 17.259 0.133 0.878 1.00 0.00 C ATOM 191 SG CYS A 14 16.950 1.190 2.359 1.00 0.00 S ATOM 0 H CYS A 14 14.901 0.700 1.584 1.00 0.00 H new ATOM 0 HA CYS A 14 16.204 0.209 -1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 14 17.613 -0.845 1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 14 18.054 0.578 0.280 1.00 0.00 H new ATOM 196 N HIS A 15 15.361 -2.123 1.113 1.00 0.00 N ATOM 197 CA HIS A 15 14.930 -3.516 1.138 1.00 0.00 C ATOM 198 C HIS A 15 13.730 -3.662 0.216 1.00 0.00 C ATOM 199 O HIS A 15 13.783 -4.366 -0.793 1.00 0.00 O ATOM 200 CB HIS A 15 14.581 -3.947 2.565 1.00 0.00 C ATOM 201 CG HIS A 15 14.398 -5.425 2.723 1.00 0.00 C ATOM 202 ND1 HIS A 15 13.380 -6.143 3.257 1.00 0.00 N flip ATOM 203 CD2 HIS A 15 15.345 -6.346 2.326 1.00 0.00 C flip ATOM 204 CE1 HIS A 15 13.729 -7.467 3.172 1.00 0.00 C flip ATOM 205 NE2 HIS A 15 14.918 -7.564 2.607 1.00 0.00 N flip ATOM 0 H HIS A 15 15.472 -1.691 2.030 1.00 0.00 H new ATOM 0 HA HIS A 15 15.737 -4.162 0.793 1.00 0.00 H new ATOM 0 HB2 HIS A 15 15.371 -3.614 3.238 1.00 0.00 H new ATOM 0 HB3 HIS A 15 13.666 -3.442 2.873 1.00 0.00 H new ATOM 0 HD2 HIS A 15 16.289 -6.108 1.858 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.127 -8.297 3.513 1.00 0.00 H new ATOM 0 HE2 HIS A 15 15.421 -8.431 2.419 1.00 0.00 H new ATOM 214 N ARG A 16 12.675 -2.931 0.541 1.00 0.00 N ATOM 215 CA ARG A 16 11.472 -2.898 -0.276 1.00 0.00 C ATOM 216 C ARG A 16 11.571 -1.754 -1.271 1.00 0.00 C ATOM 217 O ARG A 16 11.015 -0.697 -1.031 1.00 0.00 O ATOM 218 CB ARG A 16 10.229 -2.714 0.595 1.00 0.00 C ATOM 219 CG ARG A 16 9.597 -4.013 1.065 1.00 0.00 C ATOM 220 CD ARG A 16 10.577 -4.883 1.835 1.00 0.00 C ATOM 221 NE ARG A 16 11.516 -5.572 0.951 1.00 0.00 N ATOM 222 CZ ARG A 16 11.153 -6.473 0.042 1.00 0.00 C ATOM 223 NH1 ARG A 16 9.878 -6.810 -0.095 1.00 0.00 N ATOM 224 NH2 ARG A 16 12.070 -7.043 -0.729 1.00 0.00 N ATOM 0 H ARG A 16 12.628 -2.346 1.375 1.00 0.00 H new ATOM 0 HA ARG A 16 11.384 -3.846 -0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.496 -2.117 1.467 1.00 0.00 H new ATOM 0 HB3 ARG A 16 9.488 -2.145 0.034 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.738 -3.789 1.698 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.223 -4.566 0.203 1.00 0.00 H new ATOM 0 HD2 ARG A 16 11.132 -4.265 2.541 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.025 -5.618 2.420 1.00 0.00 H new ATOM 0 HE ARG A 16 12.508 -5.349 1.036 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.170 -6.378 0.498 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.605 -7.501 -0.794 1.00 0.00 H new ATOM 0 HH21 ARG A 16 13.053 -6.790 -0.625 1.00 0.00 H new ATOM 0 HH22 ARG A 16 11.792 -7.734 -1.426 1.00 0.00 H new ATOM 238 N SER A 17 12.299 -1.956 -2.365 1.00 0.00 N ATOM 239 CA SER A 17 12.474 -0.912 -3.379 1.00 0.00 C ATOM 240 C SER A 17 11.163 -0.624 -4.105 1.00 0.00 C ATOM 241 O SER A 17 11.080 -0.751 -5.327 1.00 0.00 O ATOM 242 CB SER A 17 13.549 -1.326 -4.386 1.00 0.00 C ATOM 243 OG SER A 17 14.803 -1.504 -3.751 1.00 0.00 O ATOM 0 H SER A 17 12.779 -2.831 -2.575 1.00 0.00 H new ATOM 0 HA SER A 17 12.791 -0.001 -2.872 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.253 -2.252 -4.878 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.636 -0.566 -5.162 1.00 0.00 H new ATOM 0 HG SER A 17 14.664 -1.691 -2.799 1.00 0.00 H new ATOM 249 N LYS A 18 10.141 -0.245 -3.348 1.00 0.00 N ATOM 250 CA LYS A 18 8.835 0.049 -3.924 1.00 0.00 C ATOM 251 C LYS A 18 8.098 1.106 -3.109 1.00 0.00 C ATOM 252 O LYS A 18 7.865 0.924 -1.916 1.00 0.00 O ATOM 253 CB LYS A 18 8.010 -1.235 -4.002 1.00 0.00 C ATOM 254 CG LYS A 18 7.965 -2.004 -2.691 1.00 0.00 C ATOM 255 CD LYS A 18 7.293 -3.363 -2.842 1.00 0.00 C ATOM 256 CE LYS A 18 8.112 -4.319 -3.701 1.00 0.00 C ATOM 257 NZ LYS A 18 8.171 -3.894 -5.127 1.00 0.00 N ATOM 0 H LYS A 18 10.191 -0.134 -2.335 1.00 0.00 H new ATOM 0 HA LYS A 18 8.980 0.447 -4.928 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.993 -0.987 -4.304 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.425 -1.878 -4.778 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.980 -2.142 -2.318 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.429 -1.417 -1.946 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.141 -3.803 -1.856 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.307 -3.231 -3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.124 -4.384 -3.302 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.680 -5.318 -3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.141 -4.733 -5.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.359 -3.280 -5.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.054 -3.372 -5.297 1.00 0.00 H new ATOM 271 N CYS A 19 7.726 2.205 -3.755 1.00 0.00 N ATOM 272 CA CYS A 19 7.012 3.273 -3.070 1.00 0.00 C ATOM 273 C CYS A 19 5.719 3.639 -3.792 1.00 0.00 C ATOM 274 O CYS A 19 5.707 3.862 -5.003 1.00 0.00 O ATOM 275 CB CYS A 19 7.909 4.500 -2.921 1.00 0.00 C ATOM 276 SG CYS A 19 9.330 4.231 -1.813 1.00 0.00 S ATOM 0 H CYS A 19 7.906 2.378 -4.744 1.00 0.00 H new ATOM 0 HA CYS A 19 6.742 2.910 -2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.276 4.794 -3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.314 5.331 -2.541 1.00 0.00 H new ATOM 281 N GLY A 20 4.635 3.702 -3.027 1.00 0.00 N ATOM 282 CA GLY A 20 3.338 4.046 -3.576 1.00 0.00 C ATOM 283 C GLY A 20 2.243 3.981 -2.528 1.00 0.00 C ATOM 284 O GLY A 20 2.511 4.121 -1.336 1.00 0.00 O ATOM 0 H GLY A 20 4.634 3.518 -2.024 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.377 5.050 -3.998 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.098 3.366 -4.394 1.00 0.00 H new ATOM 288 N MET A 21 1.009 3.764 -2.967 1.00 0.00 N ATOM 289 CA MET A 21 -0.122 3.676 -2.051 1.00 0.00 C ATOM 290 C MET A 21 -0.448 2.219 -1.725 1.00 0.00 C ATOM 291 O MET A 21 -0.649 1.403 -2.624 1.00 0.00 O ATOM 292 CB MET A 21 -1.344 4.368 -2.658 1.00 0.00 C ATOM 293 CG MET A 21 -1.104 5.827 -3.010 1.00 0.00 C ATOM 294 SD MET A 21 -2.561 6.626 -3.710 1.00 0.00 S ATOM 295 CE MET A 21 -3.716 6.479 -2.350 1.00 0.00 C ATOM 0 H MET A 21 0.766 3.646 -3.951 1.00 0.00 H new ATOM 0 HA MET A 21 0.148 4.180 -1.123 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.646 3.831 -3.557 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.174 4.304 -1.954 1.00 0.00 H new ATOM 0 HG2 MET A 21 -0.795 6.366 -2.114 1.00 0.00 H new ATOM 0 HG3 MET A 21 -0.281 5.894 -3.722 1.00 0.00 H new ATOM 0 HE1 MET A 21 -4.320 7.384 -2.286 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.366 5.620 -2.516 1.00 0.00 H new ATOM 0 HE3 MET A 21 -3.166 6.343 -1.419 1.00 0.00 H new ATOM 305 N CYS A 22 -0.497 1.898 -0.432 1.00 0.00 N ATOM 306 CA CYS A 22 -0.799 0.536 0.007 1.00 0.00 C ATOM 307 C CYS A 22 -2.290 0.352 0.288 1.00 0.00 C ATOM 308 O CYS A 22 -2.708 0.291 1.445 1.00 0.00 O ATOM 309 CB CYS A 22 0.013 0.176 1.255 1.00 0.00 C ATOM 310 SG CYS A 22 1.764 -0.217 0.926 1.00 0.00 S ATOM 0 H CYS A 22 -0.332 2.560 0.327 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.521 -0.134 -0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.034 1.008 1.957 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.454 -0.680 1.743 1.00 0.00 H new