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= -0.0627 X(o=-0.063,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.119) USER MOD Single : A 21 MET CE :methyl -168:sc= -0.109 (180deg=-0.539) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -8.448 2.819 3.024 1.00 0.00 N ATOM 82 CA ILE A 6 -8.075 4.192 3.341 1.00 0.00 C ATOM 83 C ILE A 6 -7.172 4.777 2.258 1.00 0.00 C ATOM 84 O ILE A 6 -7.277 5.956 1.918 1.00 0.00 O ATOM 85 CB ILE A 6 -7.366 4.280 4.707 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.161 3.334 4.744 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.345 3.952 5.827 1.00 0.00 C ATOM 88 CD1 ILE A 6 -5.400 3.366 6.053 1.00 0.00 C ATOM 0 HA ILE A 6 -8.996 4.773 3.388 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.004 5.298 4.852 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.504 2.316 4.558 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.481 3.594 3.933 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.834 4.017 6.788 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.172 4.662 5.807 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.731 2.942 5.689 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.562 2.671 6.004 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.026 4.374 6.232 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.064 3.076 6.867 1.00 0.00 H new ATOM 100 N CYS A 7 -6.288 3.938 1.721 1.00 0.00 N ATOM 101 CA CYS A 7 -5.358 4.351 0.669 1.00 0.00 C ATOM 102 C CYS A 7 -4.382 5.416 1.152 1.00 0.00 C ATOM 103 O CYS A 7 -4.122 6.395 0.450 1.00 0.00 O ATOM 104 CB CYS A 7 -6.117 4.849 -0.562 1.00 0.00 C ATOM 105 SG CYS A 7 -6.878 3.522 -1.551 1.00 0.00 S ATOM 0 H CYS A 7 -6.195 2.961 1.999 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.776 3.471 0.395 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.896 5.541 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.432 5.412 -1.195 1.00 0.00 H new ATOM 0 HG CYS A 7 -7.499 4.041 -2.569 1.00 0.00 H new ATOM 110 N ILE A 8 -3.822 5.212 2.338 1.00 0.00 N ATOM 111 CA ILE A 8 -2.853 6.150 2.886 1.00 0.00 C ATOM 112 C ILE A 8 -1.510 5.991 2.181 1.00 0.00 C ATOM 113 O ILE A 8 -1.032 4.874 1.984 1.00 0.00 O ATOM 114 CB ILE A 8 -2.661 5.957 4.404 1.00 0.00 C ATOM 115 CG1 ILE A 8 -2.267 4.509 4.717 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.930 6.346 5.151 1.00 0.00 C ATOM 117 CD1 ILE A 8 -1.976 4.263 6.182 1.00 0.00 C ATOM 0 H ILE A 8 -4.021 4.410 2.935 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.243 7.154 2.719 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.853 6.608 4.738 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.071 3.846 4.399 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.386 4.246 4.131 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.780 6.205 6.221 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.163 7.392 4.952 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.757 5.720 4.815 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.704 3.218 6.328 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.151 4.900 6.501 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.863 4.494 6.773 1.00 0.00 H new ATOM 129 N PHE A 9 -0.908 7.109 1.791 1.00 0.00 N ATOM 130 CA PHE A 9 0.375 7.077 1.101 1.00 0.00 C ATOM 131 C PHE A 9 1.492 6.669 2.057 1.00 0.00 C ATOM 132 O PHE A 9 1.586 7.187 3.171 1.00 0.00 O ATOM 133 CB PHE A 9 0.682 8.446 0.487 1.00 0.00 C ATOM 134 CG PHE A 9 1.925 8.468 -0.362 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.114 7.531 -1.367 1.00 0.00 C ATOM 136 CD2 PHE A 9 2.901 9.431 -0.159 1.00 0.00 C ATOM 137 CE1 PHE A 9 3.254 7.553 -2.149 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.042 9.458 -0.939 1.00 0.00 C ATOM 139 CZ PHE A 9 4.218 8.517 -1.935 1.00 0.00 C ATOM 0 H PHE A 9 -1.286 8.044 1.940 1.00 0.00 H new ATOM 0 HA PHE A 9 0.316 6.337 0.303 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.167 8.760 -0.121 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.788 9.177 1.288 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.362 6.776 -1.541 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.768 10.169 0.618 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.390 6.816 -2.927 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.795 10.214 -0.770 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.109 8.536 -2.545 1.00 0.00 H new ATOM 149 N CYS A 10 2.342 5.746 1.616 1.00 0.00 N ATOM 150 CA CYS A 10 3.455 5.280 2.436 1.00 0.00 C ATOM 151 C CYS A 10 4.492 4.569 1.573 1.00 0.00 C ATOM 152 O CYS A 10 4.149 3.900 0.596 1.00 0.00 O ATOM 153 CB CYS A 10 2.963 4.356 3.560 1.00 0.00 C ATOM 154 SG CYS A 10 2.709 2.612 3.080 1.00 0.00 S ATOM 0 H CYS A 10 2.281 5.307 0.697 1.00 0.00 H new ATOM 0 HA CYS A 10 3.924 6.150 2.896 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.683 4.390 4.377 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.023 4.750 3.947 1.00 0.00 H new ATOM 159 N CYS A 11 5.763 4.733 1.917 1.00 0.00 N ATOM 160 CA CYS A 11 6.828 4.108 1.149 1.00 0.00 C ATOM 161 C CYS A 11 7.179 2.739 1.717 1.00 0.00 C ATOM 162 O CYS A 11 7.500 2.605 2.898 1.00 0.00 O ATOM 163 CB CYS A 11 8.066 5.004 1.111 1.00 0.00 C ATOM 164 SG CYS A 11 9.279 4.527 -0.161 1.00 0.00 S ATOM 0 H CYS A 11 6.078 5.287 2.714 1.00 0.00 H new ATOM 0 HA CYS A 11 6.469 3.972 0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.753 6.033 0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.550 4.982 2.088 1.00 0.00 H new ATOM 169 N GLY A 12 7.107 1.725 0.863 1.00 0.00 N ATOM 170 CA GLY A 12 7.409 0.370 1.282 1.00 0.00 C ATOM 171 C GLY A 12 6.874 -0.658 0.305 1.00 0.00 C ATOM 172 O GLY A 12 5.927 -0.382 -0.413 1.00 0.00 O ATOM 0 H GLY A 12 6.843 1.819 -0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.488 0.252 1.378 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.980 0.191 2.268 1.00 0.00 H new ATOM 176 N CYS A 13 7.480 -1.838 0.257 1.00 0.00 N ATOM 177 CA CYS A 13 7.011 -2.895 -0.642 1.00 0.00 C ATOM 178 C CYS A 13 7.092 -4.255 0.008 1.00 0.00 C ATOM 179 O CYS A 13 6.165 -4.754 0.647 1.00 0.00 O ATOM 180 CB CYS A 13 7.822 -2.971 -1.951 1.00 0.00 C ATOM 181 SG CYS A 13 7.569 -4.548 -2.883 1.00 0.00 S ATOM 0 H CYS A 13 8.290 -2.090 0.823 1.00 0.00 H new ATOM 0 HA CYS A 13 5.977 -2.632 -0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.546 -2.132 -2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.881 -2.860 -1.720 1.00 0.00 H new ATOM 186 N CYS A 14 8.230 -4.841 -0.262 1.00 0.00 N ATOM 187 CA CYS A 14 8.605 -6.158 0.134 1.00 0.00 C ATOM 188 C CYS A 14 9.887 -6.070 0.954 1.00 0.00 C ATOM 189 O CYS A 14 9.947 -5.314 1.924 1.00 0.00 O ATOM 190 CB CYS A 14 8.808 -6.893 -1.180 1.00 0.00 C ATOM 191 SG CYS A 14 9.250 -5.739 -2.548 1.00 0.00 S ATOM 0 H CYS A 14 8.960 -4.374 -0.799 1.00 0.00 H new ATOM 0 HA CYS A 14 7.872 -6.671 0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 14 9.596 -7.637 -1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.897 -7.432 -1.439 1.00 0.00 H new ATOM 196 N HIS A 15 10.930 -6.782 0.535 1.00 0.00 N ATOM 197 CA HIS A 15 12.204 -6.684 1.227 1.00 0.00 C ATOM 198 C HIS A 15 12.661 -5.236 1.120 1.00 0.00 C ATOM 199 O HIS A 15 12.975 -4.587 2.117 1.00 0.00 O ATOM 200 CB HIS A 15 13.240 -7.628 0.610 1.00 0.00 C ATOM 201 CG HIS A 15 12.880 -9.079 0.726 1.00 0.00 C ATOM 202 ND1 HIS A 15 13.664 -10.091 0.213 1.00 0.00 N ATOM 203 CD2 HIS A 15 11.814 -9.688 1.302 1.00 0.00 C ATOM 204 CE1 HIS A 15 13.097 -11.258 0.467 1.00 0.00 C ATOM 205 NE2 HIS A 15 11.975 -11.041 1.127 1.00 0.00 N ATOM 0 H HIS A 15 10.917 -7.418 -0.262 1.00 0.00 H new ATOM 0 HA HIS A 15 12.094 -6.978 2.271 1.00 0.00 H new ATOM 0 HB2 HIS A 15 13.365 -7.377 -0.443 1.00 0.00 H new ATOM 0 HB3 HIS A 15 14.203 -7.462 1.093 1.00 0.00 H new ATOM 0 HD2 HIS A 15 10.992 -9.200 1.805 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.486 -12.225 0.183 1.00 0.00 H new ATOM 0 HE2 HIS A 15 11.331 -11.761 1.454 1.00 0.00 H new ATOM 214 N ARG A 16 12.628 -4.727 -0.112 1.00 0.00 N ATOM 215 CA ARG A 16 12.965 -3.338 -0.388 1.00 0.00 C ATOM 216 C ARG A 16 11.692 -2.499 -0.332 1.00 0.00 C ATOM 217 O ARG A 16 10.650 -2.915 -0.837 1.00 0.00 O ATOM 218 CB ARG A 16 13.639 -3.180 -1.757 1.00 0.00 C ATOM 219 CG ARG A 16 12.749 -3.528 -2.943 1.00 0.00 C ATOM 220 CD ARG A 16 12.569 -5.030 -3.103 1.00 0.00 C ATOM 221 NE ARG A 16 13.832 -5.703 -3.398 1.00 0.00 N ATOM 222 CZ ARG A 16 13.939 -7.012 -3.610 1.00 0.00 C ATOM 223 NH1 ARG A 16 12.863 -7.787 -3.554 1.00 0.00 N ATOM 224 NH2 ARG A 16 15.122 -7.547 -3.880 1.00 0.00 N ATOM 0 H ARG A 16 12.368 -5.265 -0.939 1.00 0.00 H new ATOM 0 HA ARG A 16 13.674 -2.997 0.366 1.00 0.00 H new ATOM 0 HB2 ARG A 16 13.979 -2.150 -1.864 1.00 0.00 H new ATOM 0 HB3 ARG A 16 14.526 -3.813 -1.786 1.00 0.00 H new ATOM 0 HG2 ARG A 16 11.774 -3.058 -2.814 1.00 0.00 H new ATOM 0 HG3 ARG A 16 13.183 -3.116 -3.854 1.00 0.00 H new ATOM 0 HD2 ARG A 16 12.142 -5.444 -2.189 1.00 0.00 H new ATOM 0 HD3 ARG A 16 11.857 -5.227 -3.905 1.00 0.00 H new ATOM 0 HE ARG A 16 14.679 -5.137 -3.444 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.951 -7.379 -3.348 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.948 -8.790 -3.717 1.00 0.00 H new ATOM 0 HH21 ARG A 16 15.951 -6.955 -3.925 1.00 0.00 H new ATOM 0 HH22 ARG A 16 15.203 -8.551 -4.042 1.00 0.00 H new ATOM 238 N SER A 17 11.766 -1.333 0.290 1.00 0.00 N ATOM 239 CA SER A 17 10.608 -0.466 0.408 1.00 0.00 C ATOM 240 C SER A 17 10.375 0.325 -0.874 1.00 0.00 C ATOM 241 O SER A 17 11.294 0.953 -1.401 1.00 0.00 O ATOM 242 CB SER A 17 10.786 0.491 1.589 1.00 0.00 C ATOM 243 OG SER A 17 10.914 -0.219 2.808 1.00 0.00 O ATOM 0 H SER A 17 12.615 -0.967 0.720 1.00 0.00 H new ATOM 0 HA SER A 17 9.734 -1.094 0.581 1.00 0.00 H new ATOM 0 HB2 SER A 17 11.670 1.109 1.430 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.932 1.166 1.646 1.00 0.00 H new ATOM 0 HG SER A 17 11.028 0.416 3.546 1.00 0.00 H new ATOM 249 N LYS A 18 9.139 0.299 -1.370 1.00 0.00 N ATOM 250 CA LYS A 18 8.800 1.029 -2.590 1.00 0.00 C ATOM 251 C LYS A 18 7.713 2.065 -2.319 1.00 0.00 C ATOM 252 O LYS A 18 6.602 1.725 -1.915 1.00 0.00 O ATOM 253 CB LYS A 18 8.345 0.061 -3.688 1.00 0.00 C ATOM 254 CG LYS A 18 9.411 -0.945 -4.109 1.00 0.00 C ATOM 255 CD LYS A 18 10.581 -0.285 -4.831 1.00 0.00 C ATOM 256 CE LYS A 18 10.126 0.448 -6.085 1.00 0.00 C ATOM 257 NZ LYS A 18 9.502 -0.476 -7.072 1.00 0.00 N ATOM 0 H LYS A 18 8.363 -0.214 -0.951 1.00 0.00 H new ATOM 0 HA LYS A 18 9.695 1.549 -2.931 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.466 -0.481 -3.339 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.038 0.637 -4.561 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.781 -1.469 -3.227 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.962 -1.695 -4.760 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.075 0.416 -4.158 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.318 -1.042 -5.099 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.411 1.225 -5.813 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.980 0.947 -6.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.345 0.028 -7.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.133 -1.286 -7.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.592 -0.816 -6.702 1.00 0.00 H new ATOM 271 N CYS A 19 8.050 3.333 -2.543 1.00 0.00 N ATOM 272 CA CYS A 19 7.114 4.429 -2.317 1.00 0.00 C ATOM 273 C CYS A 19 5.895 4.317 -3.227 1.00 0.00 C ATOM 274 O CYS A 19 6.029 4.190 -4.444 1.00 0.00 O ATOM 275 CB CYS A 19 7.809 5.775 -2.546 1.00 0.00 C ATOM 276 SG CYS A 19 9.250 6.089 -1.465 1.00 0.00 S ATOM 0 H CYS A 19 8.966 3.626 -2.881 1.00 0.00 H new ATOM 0 HA CYS A 19 6.774 4.367 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.134 5.828 -3.585 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.081 6.573 -2.399 1.00 0.00 H new ATOM 281 N GLY A 20 4.703 4.371 -2.629 1.00 0.00 N ATOM 282 CA GLY A 20 3.482 4.279 -3.412 1.00 0.00 C ATOM 283 C GLY A 20 2.233 4.223 -2.553 1.00 0.00 C ATOM 284 O GLY A 20 2.312 4.262 -1.324 1.00 0.00 O ATOM 0 H GLY A 20 4.564 4.476 -1.624 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.419 5.138 -4.080 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.525 3.389 -4.040 1.00 0.00 H new ATOM 288 N MET A 21 1.076 4.128 -3.205 1.00 0.00 N ATOM 289 CA MET A 21 -0.200 4.059 -2.499 1.00 0.00 C ATOM 290 C MET A 21 -0.268 2.795 -1.649 1.00 0.00 C ATOM 291 O MET A 21 0.109 1.714 -2.099 1.00 0.00 O ATOM 292 CB MET A 21 -1.364 4.092 -3.490 1.00 0.00 C ATOM 293 CG MET A 21 -1.407 5.356 -4.335 1.00 0.00 C ATOM 294 SD MET A 21 -1.526 6.856 -3.340 1.00 0.00 S ATOM 295 CE MET A 21 -3.065 6.569 -2.469 1.00 0.00 C ATOM 0 H MET A 21 0.997 4.097 -4.221 1.00 0.00 H new ATOM 0 HA MET A 21 -0.278 4.927 -1.844 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.294 3.226 -4.149 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.301 4.000 -2.941 1.00 0.00 H new ATOM 0 HG2 MET A 21 -0.511 5.405 -4.953 1.00 0.00 H new ATOM 0 HG3 MET A 21 -2.259 5.306 -5.013 1.00 0.00 H new ATOM 0 HE1 MET A 21 -3.384 7.490 -1.981 1.00 0.00 H new ATOM 0 HE2 MET A 21 -3.830 6.250 -3.177 1.00 0.00 H new ATOM 0 HE3 MET A 21 -2.919 5.792 -1.719 1.00 0.00 H new ATOM 305 N CYS A 22 -0.734 2.943 -0.415 1.00 0.00 N ATOM 306 CA CYS A 22 -0.830 1.814 0.503 1.00 0.00 C ATOM 307 C CYS A 22 -2.283 1.534 0.883 1.00 0.00 C ATOM 308 O CYS A 22 -2.628 1.483 2.064 1.00 0.00 O ATOM 309 CB CYS A 22 0.015 2.105 1.743 1.00 0.00 C ATOM 310 SG CYS A 22 1.688 2.704 1.333 1.00 0.00 S ATOM 0 H CYS A 22 -1.051 3.832 -0.027 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.449 0.919 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.492 2.850 2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.095 1.199 2.343 1.00 0.00 H new