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 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 60:sc= 0.507 USER MOD Single : A 18 LYS NZ :NH3+ 165:sc= -0.0657 (180deg=-0.305) USER MOD Single : A 21 MET CE :methyl 142:sc= -0.205 (180deg=-0.903) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -8.567 2.206 3.486 1.00 0.00 N ATOM 82 CA ILE A 6 -7.786 3.345 3.915 1.00 0.00 C ATOM 83 C ILE A 6 -6.817 3.799 2.826 1.00 0.00 C ATOM 84 O ILE A 6 -6.580 4.996 2.654 1.00 0.00 O ATOM 85 CB ILE A 6 -6.992 2.998 5.184 1.00 0.00 C ATOM 86 CG1 ILE A 6 -7.912 2.443 6.266 1.00 0.00 C ATOM 87 CG2 ILE A 6 -6.277 4.212 5.699 1.00 0.00 C ATOM 88 CD1 ILE A 6 -8.985 3.411 6.722 1.00 0.00 C ATOM 0 HA ILE A 6 -8.481 4.159 4.124 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.259 2.234 4.925 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.390 1.537 5.892 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.309 2.153 7.127 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.719 3.951 6.598 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.588 4.579 4.938 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.004 4.989 5.936 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.596 2.940 7.492 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.517 4.308 7.128 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.614 3.682 5.874 1.00 0.00 H new ATOM 100 N CYS A 7 -6.249 2.832 2.110 1.00 0.00 N ATOM 101 CA CYS A 7 -5.288 3.119 1.047 1.00 0.00 C ATOM 102 C CYS A 7 -4.026 3.761 1.607 1.00 0.00 C ATOM 103 O CYS A 7 -3.544 4.770 1.092 1.00 0.00 O ATOM 104 CB CYS A 7 -5.908 4.008 -0.032 1.00 0.00 C ATOM 105 SG CYS A 7 -6.692 3.080 -1.387 1.00 0.00 S ATOM 0 H CYS A 7 -6.438 1.839 2.247 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.012 2.169 0.588 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.652 4.658 0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.134 4.654 -0.447 1.00 0.00 H new ATOM 0 HG CYS A 7 -7.191 3.913 -2.251 1.00 0.00 H new ATOM 110 N ILE A 8 -3.497 3.162 2.668 1.00 0.00 N ATOM 111 CA ILE A 8 -2.288 3.663 3.310 1.00 0.00 C ATOM 112 C ILE A 8 -1.097 3.654 2.353 1.00 0.00 C ATOM 113 O ILE A 8 -0.838 2.664 1.669 1.00 0.00 O ATOM 114 CB ILE A 8 -1.933 2.831 4.559 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.706 1.364 4.176 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.034 2.952 5.602 1.00 0.00 C ATOM 117 CD1 ILE A 8 -1.292 0.487 5.338 1.00 0.00 C ATOM 0 H ILE A 8 -3.888 2.326 3.103 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.496 4.691 3.607 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.009 3.218 4.988 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.622 0.966 3.741 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.938 1.314 3.404 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.771 2.360 6.479 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.149 3.997 5.891 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.972 2.586 5.185 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.150 -0.536 4.989 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.359 0.859 5.760 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.069 0.505 6.102 1.00 0.00 H new ATOM 129 N PHE A 9 -0.369 4.765 2.327 1.00 0.00 N ATOM 130 CA PHE A 9 0.808 4.898 1.476 1.00 0.00 C ATOM 131 C PHE A 9 2.006 4.225 2.138 1.00 0.00 C ATOM 132 O PHE A 9 2.237 4.404 3.334 1.00 0.00 O ATOM 133 CB PHE A 9 1.104 6.382 1.227 1.00 0.00 C ATOM 134 CG PHE A 9 2.366 6.642 0.450 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.614 5.990 -0.746 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.302 7.549 0.921 1.00 0.00 C ATOM 137 CE1 PHE A 9 3.773 6.236 -1.457 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.461 7.800 0.213 1.00 0.00 C ATOM 139 CZ PHE A 9 4.697 7.142 -0.978 1.00 0.00 C ATOM 0 H PHE A 9 -0.575 5.591 2.889 1.00 0.00 H new ATOM 0 HA PHE A 9 0.616 4.411 0.520 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.264 6.822 0.690 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.171 6.893 2.188 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.894 5.281 -1.127 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.123 8.066 1.852 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.956 5.719 -2.388 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.182 8.510 0.590 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.603 7.336 -1.533 1.00 0.00 H new ATOM 149 N CYS A 10 2.770 3.451 1.369 1.00 0.00 N ATOM 150 CA CYS A 10 3.934 2.772 1.927 1.00 0.00 C ATOM 151 C CYS A 10 5.066 2.688 0.909 1.00 0.00 C ATOM 152 O CYS A 10 4.840 2.467 -0.282 1.00 0.00 O ATOM 153 CB CYS A 10 3.562 1.372 2.433 1.00 0.00 C ATOM 154 SG CYS A 10 3.571 0.058 1.166 1.00 0.00 S ATOM 0 H CYS A 10 2.607 3.281 0.376 1.00 0.00 H new ATOM 0 HA CYS A 10 4.284 3.362 2.774 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.256 1.094 3.226 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.569 1.417 2.880 1.00 0.00 H new ATOM 159 N CYS A 11 6.289 2.876 1.390 1.00 0.00 N ATOM 160 CA CYS A 11 7.461 2.829 0.529 1.00 0.00 C ATOM 161 C CYS A 11 8.464 1.805 1.039 1.00 0.00 C ATOM 162 O CYS A 11 8.929 1.893 2.176 1.00 0.00 O ATOM 163 CB CYS A 11 8.119 4.208 0.460 1.00 0.00 C ATOM 164 SG CYS A 11 9.602 4.268 -0.595 1.00 0.00 S ATOM 0 H CYS A 11 6.493 3.062 2.372 1.00 0.00 H new ATOM 0 HA CYS A 11 7.139 2.534 -0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.391 4.929 0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.390 4.521 1.468 1.00 0.00 H new ATOM 169 N GLY A 12 8.804 0.841 0.190 1.00 0.00 N ATOM 170 CA GLY A 12 9.762 -0.172 0.580 1.00 0.00 C ATOM 171 C GLY A 12 11.102 0.437 0.926 1.00 0.00 C ATOM 172 O GLY A 12 11.786 0.985 0.052 1.00 0.00 O ATOM 0 H GLY A 12 8.435 0.745 -0.756 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.380 -0.725 1.438 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.886 -0.889 -0.232 1.00 0.00 H new ATOM 176 N CYS A 13 11.455 0.351 2.209 1.00 0.00 N ATOM 177 CA CYS A 13 12.704 0.903 2.736 1.00 0.00 C ATOM 178 C CYS A 13 13.936 0.195 2.239 1.00 0.00 C ATOM 179 O CYS A 13 14.739 0.724 1.470 1.00 0.00 O ATOM 180 CB CYS A 13 12.735 0.775 4.272 1.00 0.00 C ATOM 181 SG CYS A 13 14.423 0.490 4.973 1.00 0.00 S ATOM 0 H CYS A 13 10.879 -0.106 2.916 1.00 0.00 H new ATOM 0 HA CYS A 13 12.720 1.938 2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 13 12.320 1.683 4.710 1.00 0.00 H new ATOM 0 HB3 CYS A 13 12.086 -0.048 4.570 1.00 0.00 H new ATOM 186 N CYS A 14 14.109 -0.966 2.816 1.00 0.00 N ATOM 187 CA CYS A 14 15.268 -1.776 2.621 1.00 0.00 C ATOM 188 C CYS A 14 15.027 -2.906 1.628 1.00 0.00 C ATOM 189 O CYS A 14 15.843 -3.129 0.733 1.00 0.00 O ATOM 190 CB CYS A 14 15.638 -2.279 4.007 1.00 0.00 C ATOM 191 SG CYS A 14 14.577 -1.559 5.340 1.00 0.00 S ATOM 0 H CYS A 14 13.425 -1.379 3.450 1.00 0.00 H new ATOM 0 HA CYS A 14 16.085 -1.208 2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 14 15.553 -3.365 4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 14 16.681 -2.037 4.209 1.00 0.00 H new ATOM 196 N HIS A 15 13.901 -3.598 1.765 1.00 0.00 N ATOM 197 CA HIS A 15 13.570 -4.675 0.840 1.00 0.00 C ATOM 198 C HIS A 15 13.474 -4.101 -0.569 1.00 0.00 C ATOM 199 O HIS A 15 14.478 -3.989 -1.274 1.00 0.00 O ATOM 200 CB HIS A 15 12.251 -5.342 1.238 1.00 0.00 C ATOM 201 CG HIS A 15 12.280 -5.962 2.600 1.00 0.00 C ATOM 202 ND1 HIS A 15 13.160 -6.963 2.951 1.00 0.00 N ATOM 203 CD2 HIS A 15 11.530 -5.719 3.701 1.00 0.00 C ATOM 204 CE1 HIS A 15 12.950 -7.311 4.209 1.00 0.00 C ATOM 205 NE2 HIS A 15 11.967 -6.570 4.686 1.00 0.00 N ATOM 0 H HIS A 15 13.210 -3.435 2.498 1.00 0.00 H new ATOM 0 HA HIS A 15 14.350 -5.435 0.873 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.453 -4.600 1.203 1.00 0.00 H new ATOM 0 HB3 HIS A 15 12.006 -6.109 0.504 1.00 0.00 H new ATOM 0 HD2 HIS A 15 10.736 -4.992 3.788 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.490 -8.071 4.753 1.00 0.00 H new ATOM 0 HE2 HIS A 15 11.593 -6.621 5.633 1.00 0.00 H new ATOM 214 N ARG A 16 12.271 -3.697 -0.957 1.00 0.00 N ATOM 215 CA ARG A 16 12.059 -3.086 -2.261 1.00 0.00 C ATOM 216 C ARG A 16 12.204 -1.570 -2.144 1.00 0.00 C ATOM 217 O ARG A 16 11.312 -0.898 -1.641 1.00 0.00 O ATOM 218 CB ARG A 16 10.681 -3.454 -2.835 1.00 0.00 C ATOM 219 CG ARG A 16 9.504 -3.134 -1.920 1.00 0.00 C ATOM 220 CD ARG A 16 9.360 -4.156 -0.803 1.00 0.00 C ATOM 221 NE ARG A 16 8.251 -3.844 0.094 1.00 0.00 N ATOM 222 CZ ARG A 16 7.969 -4.544 1.189 1.00 0.00 C ATOM 223 NH1 ARG A 16 8.722 -5.584 1.526 1.00 0.00 N ATOM 224 NH2 ARG A 16 6.939 -4.203 1.951 1.00 0.00 N ATOM 0 H ARG A 16 11.429 -3.782 -0.388 1.00 0.00 H new ATOM 0 HA ARG A 16 12.812 -3.469 -2.949 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.543 -2.927 -3.779 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.669 -4.520 -3.060 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.638 -2.142 -1.489 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.586 -3.105 -2.506 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.207 -5.145 -1.236 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.287 -4.198 -0.231 1.00 0.00 H new ATOM 0 HE ARG A 16 7.659 -3.044 -0.132 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.518 -5.847 0.945 1.00 0.00 H new ATOM 0 HH12 ARG A 16 8.505 -6.120 2.366 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.361 -3.402 1.698 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.725 -4.742 2.790 1.00 0.00 H new ATOM 238 N SER A 17 13.335 -1.042 -2.602 1.00 0.00 N ATOM 239 CA SER A 17 13.603 0.395 -2.541 1.00 0.00 C ATOM 240 C SER A 17 12.698 1.152 -3.502 1.00 0.00 C ATOM 241 O SER A 17 13.157 1.709 -4.500 1.00 0.00 O ATOM 242 CB SER A 17 15.072 0.673 -2.870 1.00 0.00 C ATOM 243 OG SER A 17 15.400 0.213 -4.170 1.00 0.00 O ATOM 0 H SER A 17 14.086 -1.590 -3.022 1.00 0.00 H new ATOM 0 HA SER A 17 13.396 0.741 -1.528 1.00 0.00 H new ATOM 0 HB2 SER A 17 15.267 1.743 -2.800 1.00 0.00 H new ATOM 0 HB3 SER A 17 15.711 0.183 -2.136 1.00 0.00 H new ATOM 0 HG SER A 17 14.833 0.664 -4.829 1.00 0.00 H new ATOM 249 N LYS A 18 11.406 1.153 -3.203 1.00 0.00 N ATOM 250 CA LYS A 18 10.430 1.831 -4.059 1.00 0.00 C ATOM 251 C LYS A 18 9.256 2.403 -3.266 1.00 0.00 C ATOM 252 O LYS A 18 8.730 1.756 -2.361 1.00 0.00 O ATOM 253 CB LYS A 18 9.911 0.868 -5.131 1.00 0.00 C ATOM 254 CG LYS A 18 9.209 -0.356 -4.564 1.00 0.00 C ATOM 255 CD LYS A 18 8.753 -1.300 -5.666 1.00 0.00 C ATOM 256 CE LYS A 18 8.014 -2.501 -5.100 1.00 0.00 C ATOM 257 NZ LYS A 18 6.787 -2.098 -4.359 1.00 0.00 N ATOM 0 H LYS A 18 11.007 0.697 -2.382 1.00 0.00 H new ATOM 0 HA LYS A 18 10.945 2.668 -4.530 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.220 1.402 -5.783 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.747 0.542 -5.750 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.883 -0.883 -3.889 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.348 -0.042 -3.974 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.103 -0.765 -6.359 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.617 -1.639 -6.237 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.743 -3.176 -5.912 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.676 -3.054 -4.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.183 -2.931 -4.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.054 -1.694 -3.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.266 -1.387 -4.911 1.00 0.00 H new ATOM 271 N CYS A 19 8.841 3.615 -3.629 1.00 0.00 N ATOM 272 CA CYS A 19 7.714 4.277 -2.974 1.00 0.00 C ATOM 273 C CYS A 19 6.449 4.159 -3.820 1.00 0.00 C ATOM 274 O CYS A 19 6.498 4.304 -5.043 1.00 0.00 O ATOM 275 CB CYS A 19 8.035 5.753 -2.723 1.00 0.00 C ATOM 276 SG CYS A 19 9.420 6.035 -1.572 1.00 0.00 S ATOM 0 H CYS A 19 9.270 4.161 -4.376 1.00 0.00 H new ATOM 0 HA CYS A 19 7.541 3.782 -2.018 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.267 6.229 -3.676 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.145 6.244 -2.329 1.00 0.00 H new ATOM 281 N GLY A 20 5.315 3.894 -3.171 1.00 0.00 N ATOM 282 CA GLY A 20 4.065 3.764 -3.903 1.00 0.00 C ATOM 283 C GLY A 20 2.867 3.510 -3.004 1.00 0.00 C ATOM 284 O GLY A 20 3.014 3.021 -1.884 1.00 0.00 O ATOM 0 H GLY A 20 5.240 3.768 -2.162 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.893 4.673 -4.479 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.154 2.946 -4.618 1.00 0.00 H new ATOM 288 N MET A 21 1.675 3.839 -3.500 1.00 0.00 N ATOM 289 CA MET A 21 0.447 3.632 -2.739 1.00 0.00 C ATOM 290 C MET A 21 0.288 2.156 -2.400 1.00 0.00 C ATOM 291 O MET A 21 0.673 1.287 -3.182 1.00 0.00 O ATOM 292 CB MET A 21 -0.771 4.128 -3.525 1.00 0.00 C ATOM 293 CG MET A 21 -0.785 5.634 -3.757 1.00 0.00 C ATOM 294 SD MET A 21 0.535 6.194 -4.850 1.00 0.00 S ATOM 295 CE MET A 21 0.144 5.284 -6.344 1.00 0.00 C ATOM 0 H MET A 21 1.535 4.249 -4.423 1.00 0.00 H new ATOM 0 HA MET A 21 0.513 4.206 -1.815 1.00 0.00 H new ATOM 0 HB2 MET A 21 -0.799 3.621 -4.490 1.00 0.00 H new ATOM 0 HB3 MET A 21 -1.677 3.844 -2.989 1.00 0.00 H new ATOM 0 HG2 MET A 21 -1.747 5.921 -4.182 1.00 0.00 H new ATOM 0 HG3 MET A 21 -0.695 6.144 -2.798 1.00 0.00 H new ATOM 0 HE1 MET A 21 0.337 5.912 -7.214 1.00 0.00 H new ATOM 0 HE2 MET A 21 0.764 4.389 -6.398 1.00 0.00 H new ATOM 0 HE3 MET A 21 -0.907 4.996 -6.330 1.00 0.00 H new ATOM 305 N CYS A 22 -0.253 1.874 -1.220 1.00 0.00 N ATOM 306 CA CYS A 22 -0.424 0.494 -0.780 1.00 0.00 C ATOM 307 C CYS A 22 -1.796 0.272 -0.148 1.00 0.00 C ATOM 308 O CYS A 22 -1.905 0.052 1.058 1.00 0.00 O ATOM 309 CB CYS A 22 0.677 0.136 0.215 1.00 0.00 C ATOM 310 SG CYS A 22 2.327 0.732 -0.284 1.00 0.00 S ATOM 0 H CYS A 22 -0.578 2.576 -0.556 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.355 -0.154 -1.654 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.427 0.556 1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.711 -0.947 0.334 1.00 0.00 H new