USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 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 6 ASN : amide:sc= -0.155 X(o=-0.16,f=0.34) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 166:sc=-0.00698 (180deg=-0.15) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.257 X(o=-0.26,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -10.115 -3.961 6.713 1.00 0.00 N ATOM 84 CA ASN A 6 -8.919 -3.323 7.183 1.00 0.00 C ATOM 85 C ASN A 6 -7.820 -3.933 6.364 1.00 0.00 C ATOM 86 O ASN A 6 -7.116 -3.237 5.634 1.00 0.00 O ATOM 87 CB ASN A 6 -8.685 -3.579 8.698 1.00 0.00 C ATOM 88 CG ASN A 6 -7.468 -2.802 9.222 1.00 0.00 C ATOM 89 OD1 ASN A 6 -6.510 -3.388 9.737 1.00 0.00 O ATOM 90 ND2 ASN A 6 -7.533 -1.446 9.066 1.00 0.00 N ATOM 0 HA ASN A 6 -8.972 -2.240 7.075 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.573 -3.286 9.258 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.538 -4.645 8.869 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.762 -0.859 9.383 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.353 -1.021 8.632 1.00 0.00 H new ATOM 97 N PHE A 7 -7.672 -5.274 6.472 1.00 0.00 N ATOM 98 CA PHE A 7 -6.614 -6.040 5.856 1.00 0.00 C ATOM 99 C PHE A 7 -6.986 -6.437 4.450 1.00 0.00 C ATOM 100 O PHE A 7 -6.186 -7.059 3.755 1.00 0.00 O ATOM 101 CB PHE A 7 -6.303 -7.338 6.640 1.00 0.00 C ATOM 102 CG PHE A 7 -5.831 -6.991 8.026 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.528 -6.503 8.228 1.00 0.00 C ATOM 104 CD2 PHE A 7 -6.684 -7.132 9.135 1.00 0.00 C ATOM 105 CE1 PHE A 7 -4.087 -6.157 9.510 1.00 0.00 C ATOM 106 CE2 PHE A 7 -6.245 -6.788 10.419 1.00 0.00 C ATOM 107 CZ PHE A 7 -4.946 -6.300 10.607 1.00 0.00 C ATOM 0 H PHE A 7 -8.317 -5.851 7.012 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.735 -5.395 5.856 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.194 -7.964 6.695 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.539 -7.915 6.119 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.861 -6.394 7.386 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.686 -7.509 8.995 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.085 -5.780 9.654 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.908 -6.899 11.264 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.607 -6.034 11.597 1.00 0.00 H new ATOM 117 N GLY A 8 -8.205 -6.061 3.992 1.00 0.00 N ATOM 118 CA GLY A 8 -8.673 -6.306 2.649 1.00 0.00 C ATOM 119 C GLY A 8 -8.116 -5.267 1.720 1.00 0.00 C ATOM 120 O GLY A 8 -7.889 -5.542 0.544 1.00 0.00 O ATOM 0 H GLY A 8 -8.886 -5.572 4.573 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.367 -7.300 2.323 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.762 -6.283 2.624 1.00 0.00 H new ATOM 124 N HIS A 9 -7.870 -4.043 2.247 1.00 0.00 N ATOM 125 CA HIS A 9 -7.279 -2.942 1.523 1.00 0.00 C ATOM 126 C HIS A 9 -5.796 -3.144 1.383 1.00 0.00 C ATOM 127 O HIS A 9 -5.193 -2.715 0.402 1.00 0.00 O ATOM 128 CB HIS A 9 -7.499 -1.595 2.245 1.00 0.00 C ATOM 129 CG HIS A 9 -8.955 -1.308 2.473 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.624 -1.517 3.660 1.00 0.00 N ATOM 131 CD2 HIS A 9 -9.888 -0.849 1.598 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.917 -1.166 3.444 1.00 0.00 C ATOM 133 NE2 HIS A 9 -11.126 -0.756 2.208 1.00 0.00 N ATOM 0 H HIS A 9 -8.091 -3.810 3.215 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.764 -2.915 0.547 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.978 -1.608 3.202 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -7.060 -0.791 1.654 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -9.690 -0.592 0.568 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.688 -1.217 4.199 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -12.004 -0.441 1.795 1.00 0.00 H new ATOM 141 N ILE A 10 -5.190 -3.829 2.381 1.00 0.00 N ATOM 142 CA ILE A 10 -3.780 -4.135 2.468 1.00 0.00 C ATOM 143 C ILE A 10 -3.435 -5.220 1.477 1.00 0.00 C ATOM 144 O ILE A 10 -2.337 -5.266 0.922 1.00 0.00 O ATOM 145 CB ILE A 10 -3.400 -4.509 3.887 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.628 -3.234 4.738 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.948 -5.043 3.957 1.00 0.00 C ATOM 148 CD1 ILE A 10 -3.049 -3.308 6.143 1.00 0.00 C ATOM 0 H ILE A 10 -5.715 -4.192 3.177 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.198 -3.250 2.211 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.009 -5.327 4.273 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.187 -2.382 4.220 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.699 -3.045 4.808 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.705 -5.303 4.987 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.855 -5.928 3.328 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.260 -4.274 3.605 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.253 -2.376 6.670 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.507 -4.137 6.682 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.972 -3.464 6.085 1.00 0.00 H new ATOM 160 N GLN A 11 -4.410 -6.111 1.214 1.00 0.00 N ATOM 161 CA GLN A 11 -4.297 -7.230 0.320 1.00 0.00 C ATOM 162 C GLN A 11 -4.230 -6.777 -1.118 1.00 0.00 C ATOM 163 O GLN A 11 -3.622 -7.447 -1.951 1.00 0.00 O ATOM 164 CB GLN A 11 -5.468 -8.221 0.581 1.00 0.00 C ATOM 165 CG GLN A 11 -6.225 -8.769 -0.642 1.00 0.00 C ATOM 166 CD GLN A 11 -7.363 -9.683 -0.176 1.00 0.00 C ATOM 167 OE1 GLN A 11 -8.533 -9.280 -0.177 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.001 -10.938 0.232 1.00 0.00 N ATOM 0 H GLN A 11 -5.330 -6.049 1.649 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.362 -7.756 0.514 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.072 -9.070 1.139 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.191 -7.724 1.228 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.626 -7.945 -1.233 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.542 -9.322 -1.287 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.020 -11.218 0.212 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.712 -11.594 0.556 1.00 0.00 H new ATOM 177 N VAL A 12 -4.833 -5.606 -1.432 1.00 0.00 N ATOM 178 CA VAL A 12 -4.840 -5.051 -2.764 1.00 0.00 C ATOM 179 C VAL A 12 -3.589 -4.247 -2.979 1.00 0.00 C ATOM 180 O VAL A 12 -2.968 -4.370 -4.028 1.00 0.00 O ATOM 181 CB VAL A 12 -6.065 -4.191 -3.054 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.983 -3.576 -4.472 1.00 0.00 C ATOM 183 CG2 VAL A 12 -7.320 -5.080 -2.921 1.00 0.00 C ATOM 0 H VAL A 12 -5.326 -5.032 -0.748 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.880 -5.891 -3.457 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.113 -3.366 -2.343 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.868 -2.967 -4.656 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.092 -2.953 -4.548 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.932 -4.374 -5.212 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.210 -4.485 -3.124 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.261 -5.901 -3.635 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.376 -5.482 -1.909 1.00 0.00 H new ATOM 193 N LYS A 13 -3.208 -3.408 -1.989 1.00 0.00 N ATOM 194 CA LYS A 13 -2.301 -2.275 -2.139 1.00 0.00 C ATOM 195 C LYS A 13 -0.893 -2.603 -2.468 1.00 0.00 C ATOM 196 O LYS A 13 -0.148 -1.783 -3.005 1.00 0.00 O ATOM 197 CB LYS A 13 -2.334 -1.337 -0.920 1.00 0.00 C ATOM 198 CG LYS A 13 -1.729 -1.868 0.384 1.00 0.00 C ATOM 199 CD LYS A 13 -0.259 -1.471 0.534 1.00 0.00 C ATOM 200 CE LYS A 13 0.475 -2.203 1.664 1.00 0.00 C ATOM 201 NZ LYS A 13 0.574 -3.655 1.386 1.00 0.00 N ATOM 0 H LYS A 13 -3.543 -3.516 -1.032 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.701 -1.769 -3.017 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.812 -0.418 -1.186 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.373 -1.069 -0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.297 -1.483 1.231 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.816 -2.954 0.409 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.257 -1.666 -0.406 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.200 -0.397 0.713 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.474 -1.784 1.784 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.052 -2.045 2.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.267 -4.085 2.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.355 -4.100 1.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.879 -3.800 0.402 1.00 0.00 H new ATOM 215 N VAL A 14 -0.532 -3.846 -2.154 1.00 0.00 N ATOM 216 CA VAL A 14 0.729 -4.486 -2.395 1.00 0.00 C ATOM 217 C VAL A 14 1.139 -4.458 -3.843 1.00 0.00 C ATOM 218 O VAL A 14 2.316 -4.414 -4.195 1.00 0.00 O ATOM 219 CB VAL A 14 0.599 -5.923 -1.924 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.465 -6.755 -2.680 1.00 0.00 C ATOM 221 CG2 VAL A 14 1.974 -6.600 -1.942 1.00 0.00 C ATOM 0 H VAL A 14 -1.184 -4.474 -1.683 1.00 0.00 H new ATOM 0 HA VAL A 14 1.505 -3.946 -1.853 1.00 0.00 H new ATOM 0 HB VAL A 14 0.226 -5.882 -0.901 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.489 -7.768 -2.277 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.444 -6.292 -2.556 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.213 -6.792 -3.740 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.876 -7.631 -1.603 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.372 -6.588 -2.956 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.653 -6.063 -1.279 1.00 0.00 H new ATOM 231 N PHE A 15 0.099 -4.472 -4.689 1.00 0.00 N ATOM 232 CA PHE A 15 0.130 -4.521 -6.142 1.00 0.00 C ATOM 233 C PHE A 15 0.911 -3.384 -6.753 1.00 0.00 C ATOM 234 O PHE A 15 1.615 -3.554 -7.747 1.00 0.00 O ATOM 235 CB PHE A 15 -1.285 -4.655 -6.803 1.00 0.00 C ATOM 236 CG PHE A 15 -2.094 -3.395 -7.093 1.00 0.00 C ATOM 237 CD1 PHE A 15 -2.292 -2.371 -6.146 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.706 -3.256 -8.355 1.00 0.00 C ATOM 239 CE1 PHE A 15 -3.061 -1.243 -6.449 1.00 0.00 C ATOM 240 CE2 PHE A 15 -3.478 -2.130 -8.663 1.00 0.00 C ATOM 241 CZ PHE A 15 -3.656 -1.122 -7.709 1.00 0.00 C ATOM 0 H PHE A 15 -0.858 -4.447 -4.338 1.00 0.00 H new ATOM 0 HA PHE A 15 0.664 -5.444 -6.369 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.157 -5.187 -7.746 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.890 -5.292 -6.157 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.842 -2.459 -5.168 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.577 -4.031 -9.096 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.195 -0.466 -5.711 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.936 -2.039 -9.637 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.251 -0.252 -7.945 1.00 0.00 H new ATOM 251 N ASN A 16 0.786 -2.196 -6.127 1.00 0.00 N ATOM 252 CA ASN A 16 1.391 -0.957 -6.536 1.00 0.00 C ATOM 253 C ASN A 16 2.851 -0.999 -6.179 1.00 0.00 C ATOM 254 O ASN A 16 3.702 -0.669 -7.002 1.00 0.00 O ATOM 255 CB ASN A 16 0.704 0.245 -5.832 1.00 0.00 C ATOM 256 CG ASN A 16 1.188 1.587 -6.405 1.00 0.00 C ATOM 257 OD1 ASN A 16 0.916 1.905 -7.569 1.00 0.00 O ATOM 258 ND2 ASN A 16 1.921 2.376 -5.563 1.00 0.00 N ATOM 0 H ASN A 16 0.226 -2.093 -5.280 1.00 0.00 H new ATOM 0 HA ASN A 16 1.272 -0.830 -7.612 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.377 0.167 -5.949 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.912 0.209 -4.763 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.273 3.277 -5.886 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.116 2.064 -4.612 1.00 0.00 H new ATOM 265 N HIS A 17 3.158 -1.417 -4.927 1.00 0.00 N ATOM 266 CA HIS A 17 4.464 -1.443 -4.340 1.00 0.00 C ATOM 267 C HIS A 17 5.435 -2.309 -5.093 1.00 0.00 C ATOM 268 O HIS A 17 6.579 -1.921 -5.319 1.00 0.00 O ATOM 269 CB HIS A 17 4.436 -1.889 -2.860 1.00 0.00 C ATOM 270 CG HIS A 17 3.619 -0.977 -1.982 1.00 0.00 C ATOM 271 ND1 HIS A 17 3.408 -1.205 -0.639 1.00 0.00 N ATOM 272 CD2 HIS A 17 2.999 0.206 -2.255 1.00 0.00 C ATOM 273 CE1 HIS A 17 2.680 -0.160 -0.174 1.00 0.00 C ATOM 274 NE2 HIS A 17 2.404 0.719 -1.117 1.00 0.00 N ATOM 0 H HIS A 17 2.441 -1.758 -4.287 1.00 0.00 H new ATOM 0 HA HIS A 17 4.810 -0.411 -4.397 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.032 -2.900 -2.799 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.457 -1.930 -2.480 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.976 0.678 -3.226 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.362 -0.059 0.853 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.871 1.584 -1.027 1.00 0.00 H new