USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 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 Set 1.1: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 HIS : no HD1:sc= -0.0342 X(o=-0.034,f=0.16) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 9 HIS : no HD1:sc=-0.00808 X(o=-0.0081,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.288 X(o=-0.29,f=-0.44) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -10.440 -4.040 6.440 1.00 0.00 N ATOM 84 CA ASN A 6 -9.265 -3.416 6.991 1.00 0.00 C ATOM 85 C ASN A 6 -8.109 -4.004 6.249 1.00 0.00 C ATOM 86 O ASN A 6 -7.332 -3.284 5.628 1.00 0.00 O ATOM 87 CB ASN A 6 -9.079 -3.700 8.504 1.00 0.00 C ATOM 88 CG ASN A 6 -10.228 -3.040 9.281 1.00 0.00 C ATOM 89 OD1 ASN A 6 -10.340 -1.809 9.304 1.00 0.00 O ATOM 90 ND2 ASN A 6 -11.091 -3.885 9.921 1.00 0.00 N ATOM 0 HA ASN A 6 -9.348 -2.334 6.888 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.069 -4.774 8.687 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.120 -3.310 8.845 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.876 -3.507 10.452 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.950 -4.894 9.868 1.00 0.00 H new ATOM 97 N PHE A 7 -7.995 -5.353 6.287 1.00 0.00 N ATOM 98 CA PHE A 7 -6.917 -6.105 5.688 1.00 0.00 C ATOM 99 C PHE A 7 -7.198 -6.375 4.233 1.00 0.00 C ATOM 100 O PHE A 7 -6.363 -6.950 3.538 1.00 0.00 O ATOM 101 CB PHE A 7 -6.689 -7.462 6.398 1.00 0.00 C ATOM 102 CG PHE A 7 -6.337 -7.212 7.841 1.00 0.00 C ATOM 103 CD1 PHE A 7 -5.090 -6.657 8.181 1.00 0.00 C ATOM 104 CD2 PHE A 7 -7.257 -7.494 8.867 1.00 0.00 C ATOM 105 CE1 PHE A 7 -4.769 -6.388 9.517 1.00 0.00 C ATOM 106 CE2 PHE A 7 -6.939 -7.226 10.204 1.00 0.00 C ATOM 107 CZ PHE A 7 -5.694 -6.672 10.529 1.00 0.00 C ATOM 0 H PHE A 7 -8.681 -5.946 6.754 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.020 -5.494 5.794 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.587 -8.076 6.331 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.888 -8.014 5.906 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.373 -6.436 7.404 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.218 -7.921 8.621 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.809 -5.962 9.767 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.653 -7.446 10.984 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.448 -6.464 11.560 1.00 0.00 H new ATOM 117 N GLY A 8 -8.374 -5.920 3.733 1.00 0.00 N ATOM 118 CA GLY A 8 -8.755 -6.012 2.347 1.00 0.00 C ATOM 119 C GLY A 8 -8.283 -4.808 1.579 1.00 0.00 C ATOM 120 O GLY A 8 -8.649 -4.641 0.418 1.00 0.00 O ATOM 0 H GLY A 8 -9.082 -5.473 4.315 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.332 -6.916 1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.839 -6.096 2.269 1.00 0.00 H new ATOM 124 N HIS A 9 -7.455 -3.942 2.215 1.00 0.00 N ATOM 125 CA HIS A 9 -6.813 -2.812 1.599 1.00 0.00 C ATOM 126 C HIS A 9 -5.356 -3.156 1.444 1.00 0.00 C ATOM 127 O HIS A 9 -4.702 -2.693 0.511 1.00 0.00 O ATOM 128 CB HIS A 9 -6.943 -1.552 2.489 1.00 0.00 C ATOM 129 CG HIS A 9 -6.041 -0.420 2.087 1.00 0.00 C ATOM 130 ND1 HIS A 9 -6.227 0.423 1.013 1.00 0.00 N ATOM 131 CD2 HIS A 9 -4.828 -0.100 2.607 1.00 0.00 C ATOM 132 CE1 HIS A 9 -5.125 1.212 0.945 1.00 0.00 C ATOM 133 NE2 HIS A 9 -4.247 0.930 1.891 1.00 0.00 N ATOM 0 H HIS A 9 -7.225 -4.037 3.204 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.280 -2.598 0.638 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.976 -1.206 2.461 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.726 -1.826 3.521 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.379 -0.584 3.462 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -4.982 1.983 0.202 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.343 1.373 2.056 1.00 0.00 H new ATOM 141 N ILE A 10 -4.817 -3.977 2.375 1.00 0.00 N ATOM 142 CA ILE A 10 -3.414 -4.324 2.468 1.00 0.00 C ATOM 143 C ILE A 10 -3.084 -5.302 1.377 1.00 0.00 C ATOM 144 O ILE A 10 -2.028 -5.229 0.753 1.00 0.00 O ATOM 145 CB ILE A 10 -3.042 -4.885 3.846 1.00 0.00 C ATOM 146 CG1 ILE A 10 -2.861 -3.732 4.863 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.730 -5.710 3.811 1.00 0.00 C ATOM 148 CD1 ILE A 10 -4.134 -3.076 5.402 1.00 0.00 C ATOM 0 H ILE A 10 -5.382 -4.422 3.098 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.823 -3.417 2.342 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.859 -5.541 4.146 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.292 -4.114 5.710 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.254 -2.958 4.394 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.510 -6.085 4.810 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.846 -6.549 3.125 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.910 -5.076 3.473 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.867 -2.286 6.103 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.702 -2.651 4.575 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.741 -3.824 5.912 1.00 0.00 H new ATOM 160 N GLN A 11 -4.013 -6.232 1.098 1.00 0.00 N ATOM 161 CA GLN A 11 -3.845 -7.229 0.061 1.00 0.00 C ATOM 162 C GLN A 11 -4.091 -6.673 -1.326 1.00 0.00 C ATOM 163 O GLN A 11 -4.037 -7.420 -2.300 1.00 0.00 O ATOM 164 CB GLN A 11 -4.704 -8.493 0.322 1.00 0.00 C ATOM 165 CG GLN A 11 -6.232 -8.284 0.377 1.00 0.00 C ATOM 166 CD GLN A 11 -6.910 -8.343 -1.000 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.639 -7.418 -1.377 1.00 0.00 O ATOM 168 NE2 GLN A 11 -6.687 -9.470 -1.743 1.00 0.00 N ATOM 0 H GLN A 11 -4.901 -6.302 1.595 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.798 -7.531 0.101 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.487 -9.221 -0.459 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.385 -8.934 1.266 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.671 -9.045 1.022 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.442 -7.318 0.835 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.076 -10.204 -1.385 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.132 -9.576 -2.655 1.00 0.00 H new ATOM 177 N VAL A 12 -4.333 -5.342 -1.448 1.00 0.00 N ATOM 178 CA VAL A 12 -4.464 -4.636 -2.704 1.00 0.00 C ATOM 179 C VAL A 12 -3.214 -3.826 -2.927 1.00 0.00 C ATOM 180 O VAL A 12 -2.746 -3.694 -4.055 1.00 0.00 O ATOM 181 CB VAL A 12 -5.665 -3.693 -2.737 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.803 -3.028 -4.126 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.934 -4.494 -2.394 1.00 0.00 C ATOM 0 H VAL A 12 -4.442 -4.732 -0.638 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.614 -5.382 -3.485 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.522 -2.899 -2.004 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.665 -2.361 -4.126 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.902 -2.456 -4.347 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.940 -3.797 -4.886 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.799 -3.831 -2.414 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.070 -5.291 -3.125 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.833 -4.928 -1.399 1.00 0.00 H new ATOM 193 N LYS A 13 -2.663 -3.234 -1.846 1.00 0.00 N ATOM 194 CA LYS A 13 -1.684 -2.166 -1.915 1.00 0.00 C ATOM 195 C LYS A 13 -0.309 -2.596 -2.238 1.00 0.00 C ATOM 196 O LYS A 13 0.511 -1.820 -2.720 1.00 0.00 O ATOM 197 CB LYS A 13 -1.689 -1.283 -0.656 1.00 0.00 C ATOM 198 CG LYS A 13 -1.126 -1.880 0.639 1.00 0.00 C ATOM 199 CD LYS A 13 0.369 -1.600 0.805 1.00 0.00 C ATOM 200 CE LYS A 13 0.984 -2.308 2.015 1.00 0.00 C ATOM 201 NZ LYS A 13 2.439 -2.053 2.094 1.00 0.00 N ATOM 0 H LYS A 13 -2.901 -3.501 -0.891 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.016 -1.571 -2.765 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.125 -0.377 -0.880 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.718 -0.979 -0.465 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.667 -1.469 1.491 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.294 -2.957 0.643 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.893 -1.915 -0.097 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.522 -0.525 0.904 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.500 -1.962 2.928 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.802 -3.380 1.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.833 -2.543 2.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.901 -2.405 1.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.608 -1.031 2.184 1.00 0.00 H new ATOM 215 N VAL A 14 -0.049 -3.872 -1.981 1.00 0.00 N ATOM 216 CA VAL A 14 1.183 -4.544 -2.270 1.00 0.00 C ATOM 217 C VAL A 14 1.370 -4.709 -3.744 1.00 0.00 C ATOM 218 O VAL A 14 2.479 -4.737 -4.275 1.00 0.00 O ATOM 219 CB VAL A 14 1.179 -5.922 -1.640 1.00 0.00 C ATOM 220 CG1 VAL A 14 1.246 -5.676 -0.135 1.00 0.00 C ATOM 221 CG2 VAL A 14 -0.055 -6.794 -1.987 1.00 0.00 C ATOM 0 H VAL A 14 -0.736 -4.485 -1.543 1.00 0.00 H new ATOM 0 HA VAL A 14 1.994 -3.938 -1.865 1.00 0.00 H new ATOM 0 HB VAL A 14 2.022 -6.493 -2.029 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.247 -6.631 0.390 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.158 -5.130 0.104 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.381 -5.091 0.177 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.032 -7.761 -1.491 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.962 -6.292 -1.649 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.104 -6.943 -3.066 1.00 0.00 H new ATOM 231 N PHE A 15 0.211 -4.810 -4.398 1.00 0.00 N ATOM 232 CA PHE A 15 0.067 -4.980 -5.831 1.00 0.00 C ATOM 233 C PHE A 15 0.063 -3.637 -6.507 1.00 0.00 C ATOM 234 O PHE A 15 0.429 -3.535 -7.677 1.00 0.00 O ATOM 235 CB PHE A 15 -1.216 -5.729 -6.270 1.00 0.00 C ATOM 236 CG PHE A 15 -1.183 -7.159 -5.806 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.182 -8.038 -6.260 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.169 -7.649 -4.935 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.159 -9.373 -5.838 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.147 -8.982 -4.508 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.140 -9.844 -4.957 1.00 0.00 C ATOM 0 H PHE A 15 -0.687 -4.773 -3.915 1.00 0.00 H new ATOM 0 HA PHE A 15 0.918 -5.593 -6.128 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.093 -5.229 -5.860 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.309 -5.696 -7.356 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.576 -7.679 -6.941 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.953 -6.991 -4.591 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.615 -10.039 -6.192 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.907 -9.345 -3.832 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.120 -10.871 -4.624 1.00 0.00 H new ATOM 251 N ASN A 16 -0.325 -2.567 -5.770 1.00 0.00 N ATOM 252 CA ASN A 16 -0.315 -1.202 -6.245 1.00 0.00 C ATOM 253 C ASN A 16 1.121 -0.743 -6.331 1.00 0.00 C ATOM 254 O ASN A 16 1.512 -0.101 -7.304 1.00 0.00 O ATOM 255 CB ASN A 16 -1.128 -0.265 -5.310 1.00 0.00 C ATOM 256 CG ASN A 16 -1.306 1.134 -5.922 1.00 0.00 C ATOM 257 OD1 ASN A 16 -1.986 1.290 -6.942 1.00 0.00 O ATOM 258 ND2 ASN A 16 -0.671 2.160 -5.276 1.00 0.00 N ATOM 0 H ASN A 16 -0.658 -2.654 -4.810 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.788 -1.160 -7.226 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.106 -0.704 -5.116 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.620 -0.180 -4.349 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.746 3.112 -5.634 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.122 1.972 -4.437 1.00 0.00 H new ATOM 265 N HIS A 17 1.945 -1.112 -5.315 1.00 0.00 N ATOM 266 CA HIS A 17 3.353 -0.884 -5.243 1.00 0.00 C ATOM 267 C HIS A 17 4.063 -1.605 -6.353 1.00 0.00 C ATOM 268 O HIS A 17 4.853 -1.018 -7.092 1.00 0.00 O ATOM 269 CB HIS A 17 3.956 -1.330 -3.890 1.00 0.00 C ATOM 270 CG HIS A 17 3.384 -0.590 -2.709 1.00 0.00 C ATOM 271 ND1 HIS A 17 3.625 -0.947 -1.400 1.00 0.00 N ATOM 272 CD2 HIS A 17 2.603 0.524 -2.649 1.00 0.00 C ATOM 273 CE1 HIS A 17 2.982 -0.041 -0.621 1.00 0.00 C ATOM 274 NE2 HIS A 17 2.346 0.869 -1.334 1.00 0.00 N ATOM 0 H HIS A 17 1.592 -1.602 -4.493 1.00 0.00 H new ATOM 0 HA HIS A 17 3.496 0.192 -5.342 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.784 -2.398 -3.758 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.036 -1.181 -3.915 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.235 1.064 -3.509 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.990 -0.062 0.459 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.789 1.652 -0.992 1.00 0.00 H new