USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 94 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 10 HIS : no HD1:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 12 GLN : amide:sc= -0.0213 X(o=-0.021,f=-0.021) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.078) USER MOD ----------------------------------------------------------------- ATOM 101 N PHE A 8 -7.536 1.906 -1.042 1.00 0.00 N ATOM 102 CA PHE A 8 -6.975 2.019 0.282 1.00 0.00 C ATOM 103 C PHE A 8 -5.777 1.104 0.371 1.00 0.00 C ATOM 104 O PHE A 8 -4.817 1.405 1.073 1.00 0.00 O ATOM 105 CB PHE A 8 -8.010 1.645 1.380 1.00 0.00 C ATOM 106 CG PHE A 8 -7.481 1.934 2.765 1.00 0.00 C ATOM 107 CD1 PHE A 8 -7.345 3.260 3.212 1.00 0.00 C ATOM 108 CD2 PHE A 8 -7.071 0.886 3.609 1.00 0.00 C ATOM 109 CE1 PHE A 8 -6.804 3.535 4.473 1.00 0.00 C ATOM 110 CE2 PHE A 8 -6.531 1.159 4.871 1.00 0.00 C ATOM 111 CZ PHE A 8 -6.395 2.483 5.303 1.00 0.00 C ATOM 0 HA PHE A 8 -6.682 3.055 0.453 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.931 2.204 1.218 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.261 0.587 1.299 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.661 4.074 2.576 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.174 -0.138 3.280 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.702 4.557 4.806 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.219 0.347 5.512 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.975 2.694 6.275 1.00 0.00 H new ATOM 121 N GLY A 9 -5.806 -0.027 -0.373 1.00 0.00 N ATOM 122 CA GLY A 9 -4.735 -0.994 -0.413 1.00 0.00 C ATOM 123 C GLY A 9 -3.526 -0.461 -1.127 1.00 0.00 C ATOM 124 O GLY A 9 -2.407 -0.880 -0.840 1.00 0.00 O ATOM 0 H GLY A 9 -6.598 -0.278 -0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.461 -1.275 0.604 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.082 -1.899 -0.912 1.00 0.00 H new ATOM 128 N HIS A 10 -3.727 0.497 -2.065 1.00 0.00 N ATOM 129 CA HIS A 10 -2.670 1.101 -2.843 1.00 0.00 C ATOM 130 C HIS A 10 -1.949 2.176 -2.064 1.00 0.00 C ATOM 131 O HIS A 10 -0.910 2.659 -2.509 1.00 0.00 O ATOM 132 CB HIS A 10 -3.189 1.745 -4.153 1.00 0.00 C ATOM 133 CG HIS A 10 -3.873 0.779 -5.084 1.00 0.00 C ATOM 134 ND1 HIS A 10 -3.443 -0.508 -5.333 1.00 0.00 N ATOM 135 CD2 HIS A 10 -4.956 0.967 -5.885 1.00 0.00 C ATOM 136 CE1 HIS A 10 -4.289 -1.031 -6.257 1.00 0.00 C ATOM 137 NE2 HIS A 10 -5.222 -0.173 -6.623 1.00 0.00 N ATOM 0 H HIS A 10 -4.652 0.863 -2.290 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.991 0.283 -3.083 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.885 2.545 -3.901 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.351 2.205 -4.676 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.530 1.881 -5.938 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.208 -2.035 -6.648 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.972 -0.318 -7.299 1.00 0.00 H new ATOM 145 N ILE A 11 -2.471 2.561 -0.871 1.00 0.00 N ATOM 146 CA ILE A 11 -1.876 3.563 -0.011 1.00 0.00 C ATOM 147 C ILE A 11 -0.749 2.903 0.743 1.00 0.00 C ATOM 148 O ILE A 11 0.331 3.478 0.864 1.00 0.00 O ATOM 149 CB ILE A 11 -2.879 4.222 0.943 1.00 0.00 C ATOM 150 CG1 ILE A 11 -3.917 5.034 0.124 1.00 0.00 C ATOM 151 CG2 ILE A 11 -2.150 5.117 1.977 1.00 0.00 C ATOM 152 CD1 ILE A 11 -5.031 5.666 0.969 1.00 0.00 C ATOM 0 H ILE A 11 -3.331 2.165 -0.492 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.505 4.381 -0.629 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.405 3.447 1.501 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.397 5.823 -0.420 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.369 4.378 -0.620 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.882 5.574 2.643 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.458 4.509 2.560 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.596 5.898 1.456 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.713 6.215 0.320 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.580 4.883 1.492 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.593 6.350 1.696 1.00 0.00 H new ATOM 164 N GLN A 12 -0.961 1.660 1.242 1.00 0.00 N ATOM 165 CA GLN A 12 0.036 0.923 1.992 1.00 0.00 C ATOM 166 C GLN A 12 1.161 0.473 1.092 1.00 0.00 C ATOM 167 O GLN A 12 2.311 0.428 1.522 1.00 0.00 O ATOM 168 CB GLN A 12 -0.526 -0.328 2.716 1.00 0.00 C ATOM 169 CG GLN A 12 -1.372 -0.016 3.968 1.00 0.00 C ATOM 170 CD GLN A 12 -2.778 0.482 3.612 1.00 0.00 C ATOM 171 OE1 GLN A 12 -3.074 1.678 3.718 1.00 0.00 O ATOM 172 NE2 GLN A 12 -3.660 -0.478 3.199 1.00 0.00 N ATOM 0 H GLN A 12 -1.839 1.155 1.124 1.00 0.00 H new ATOM 0 HA GLN A 12 0.393 1.621 2.749 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.136 -0.896 2.013 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.306 -0.969 3.006 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.452 -0.913 4.583 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.863 0.738 4.569 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.360 -1.450 3.130 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.618 -0.222 2.960 1.00 0.00 H new ATOM 181 N VAL A 13 0.850 0.157 -0.190 1.00 0.00 N ATOM 182 CA VAL A 13 1.797 -0.299 -1.190 1.00 0.00 C ATOM 183 C VAL A 13 2.749 0.803 -1.567 1.00 0.00 C ATOM 184 O VAL A 13 3.925 0.557 -1.828 1.00 0.00 O ATOM 185 CB VAL A 13 1.079 -0.869 -2.413 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.031 -1.112 -3.606 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.412 -2.194 -1.987 1.00 0.00 C ATOM 0 H VAL A 13 -0.103 0.221 -0.549 1.00 0.00 H new ATOM 0 HA VAL A 13 2.385 -1.108 -0.756 1.00 0.00 H new ATOM 0 HB VAL A 13 0.341 -0.144 -2.756 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.466 -1.517 -4.446 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.493 -0.170 -3.900 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.806 -1.821 -3.315 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.111 -2.629 -2.839 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.175 -2.889 -1.636 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.300 -2.001 -1.184 1.00 0.00 H new ATOM 197 N LYS A 14 2.250 2.054 -1.557 1.00 0.00 N ATOM 198 CA LYS A 14 2.984 3.252 -1.877 1.00 0.00 C ATOM 199 C LYS A 14 4.079 3.526 -0.875 1.00 0.00 C ATOM 200 O LYS A 14 5.168 3.955 -1.250 1.00 0.00 O ATOM 201 CB LYS A 14 2.044 4.480 -1.924 1.00 0.00 C ATOM 202 CG LYS A 14 2.621 5.712 -2.638 1.00 0.00 C ATOM 203 CD LYS A 14 2.852 5.462 -4.136 1.00 0.00 C ATOM 204 CE LYS A 14 3.291 6.721 -4.893 1.00 0.00 C ATOM 205 NZ LYS A 14 3.491 6.431 -6.332 1.00 0.00 N ATOM 0 H LYS A 14 1.278 2.245 -1.312 1.00 0.00 H new ATOM 0 HA LYS A 14 3.432 3.087 -2.857 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.118 4.191 -2.421 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.784 4.759 -0.903 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.940 6.554 -2.513 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.564 5.993 -2.169 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.611 4.689 -4.257 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.933 5.079 -4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.539 7.501 -4.776 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.217 7.104 -4.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.788 7.298 -6.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.226 5.703 -6.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.600 6.088 -6.744 1.00 0.00 H new ATOM 219 N VAL A 15 3.807 3.257 0.425 1.00 0.00 N ATOM 220 CA VAL A 15 4.719 3.469 1.530 1.00 0.00 C ATOM 221 C VAL A 15 5.834 2.452 1.474 1.00 0.00 C ATOM 222 O VAL A 15 6.989 2.783 1.739 1.00 0.00 O ATOM 223 CB VAL A 15 4.000 3.395 2.877 1.00 0.00 C ATOM 224 CG1 VAL A 15 4.986 3.521 4.061 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.952 4.526 2.932 1.00 0.00 C ATOM 0 H VAL A 15 2.910 2.874 0.723 1.00 0.00 H new ATOM 0 HA VAL A 15 5.137 4.471 1.436 1.00 0.00 H new ATOM 0 HB VAL A 15 3.517 2.422 2.967 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.436 3.464 5.000 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.713 2.711 4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.505 4.478 4.002 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.428 4.490 3.887 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.451 5.490 2.828 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.236 4.399 2.120 1.00 0.00 H new ATOM 235 N PHE A 16 5.511 1.189 1.097 1.00 0.00 N ATOM 236 CA PHE A 16 6.461 0.097 1.034 1.00 0.00 C ATOM 237 C PHE A 16 7.449 0.320 -0.080 1.00 0.00 C ATOM 238 O PHE A 16 8.645 0.106 0.099 1.00 0.00 O ATOM 239 CB PHE A 16 5.799 -1.287 0.779 1.00 0.00 C ATOM 240 CG PHE A 16 4.762 -1.671 1.810 1.00 0.00 C ATOM 241 CD1 PHE A 16 4.844 -1.292 3.166 1.00 0.00 C ATOM 242 CD2 PHE A 16 3.677 -2.468 1.403 1.00 0.00 C ATOM 243 CE1 PHE A 16 3.849 -1.673 4.075 1.00 0.00 C ATOM 244 CE2 PHE A 16 2.688 -2.859 2.311 1.00 0.00 C ATOM 245 CZ PHE A 16 2.772 -2.457 3.648 1.00 0.00 C ATOM 0 H PHE A 16 4.565 0.918 0.829 1.00 0.00 H new ATOM 0 HA PHE A 16 6.944 0.083 2.011 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.332 -1.279 -0.206 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.576 -2.051 0.757 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.682 -0.702 3.507 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.607 -2.783 0.372 1.00 0.00 H new ATOM 0 HE1 PHE A 16 3.913 -1.361 5.107 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.861 -3.470 1.981 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.006 -2.752 4.350 1.00 0.00 H new ATOM 255 N ASN A 17 6.952 0.779 -1.252 1.00 0.00 N ATOM 256 CA ASN A 17 7.711 0.975 -2.466 1.00 0.00 C ATOM 257 C ASN A 17 8.630 2.170 -2.336 1.00 0.00 C ATOM 258 O ASN A 17 9.723 2.182 -2.899 1.00 0.00 O ATOM 259 CB ASN A 17 6.747 1.183 -3.667 1.00 0.00 C ATOM 260 CG ASN A 17 7.432 0.986 -5.028 1.00 0.00 C ATOM 261 OD1 ASN A 17 8.559 0.487 -5.128 1.00 0.00 O ATOM 262 ND2 ASN A 17 6.691 1.377 -6.110 1.00 0.00 N ATOM 0 H ASN A 17 5.969 1.027 -1.361 1.00 0.00 H new ATOM 0 HA ASN A 17 8.318 0.086 -2.639 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.914 0.486 -3.582 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.328 2.188 -3.620 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.064 1.262 -7.052 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.766 1.784 -5.974 1.00 0.00 H new ATOM 269 N HIS A 18 8.201 3.194 -1.561 1.00 0.00 N ATOM 270 CA HIS A 18 8.950 4.404 -1.308 1.00 0.00 C ATOM 271 C HIS A 18 10.134 4.107 -0.423 1.00 0.00 C ATOM 272 O HIS A 18 11.202 4.696 -0.589 1.00 0.00 O ATOM 273 CB HIS A 18 8.062 5.482 -0.634 1.00 0.00 C ATOM 274 CG HIS A 18 8.719 6.824 -0.437 1.00 0.00 C ATOM 275 ND1 HIS A 18 9.500 7.167 0.646 1.00 0.00 N ATOM 276 CD2 HIS A 18 8.698 7.924 -1.238 1.00 0.00 C ATOM 277 CE1 HIS A 18 9.908 8.445 0.447 1.00 0.00 C ATOM 278 NE2 HIS A 18 9.447 8.946 -0.684 1.00 0.00 N ATOM 0 H HIS A 18 7.296 3.181 -1.091 1.00 0.00 H new ATOM 0 HA HIS A 18 9.296 4.788 -2.267 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.165 5.620 -1.237 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.738 5.108 0.337 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.169 7.990 -2.177 1.00 0.00 H new ATOM 0 HE1 HIS A 18 10.538 8.990 1.135 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.607 9.879 -1.064 1.00 0.00 H new ATOM 286 N GLY A 19 9.966 3.159 0.530 1.00 0.00 N ATOM 287 CA GLY A 19 10.995 2.758 1.457 1.00 0.00 C ATOM 288 C GLY A 19 12.028 1.907 0.777 1.00 0.00 C ATOM 289 O GLY A 19 13.223 2.180 0.881 1.00 0.00 O ATOM 0 H GLY A 19 9.088 2.656 0.660 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.470 3.642 1.884 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.549 2.205 2.284 1.00 0.00 H new