USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 119 hydrogens (12 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 NoAdj-H: A 7 DBB HB2 : A 7 DBB CB : A 3 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 DBB H1 : A 7 DBB N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 7 DBB H : A 7 DBB N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 12 DBB HB3 : A 12 DBB CB : A 16 CYS SG :(H bumps) USER MOD NoAdj-H: A 12 DBB H1 : A 12 DBB N : A 11 PHE C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ -172:sc= 0 (180deg=-0.0426) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 9 ASN : amide:sc= -19.3! C(o=-19!,f=-25!) USER MOD Single : A 14 ASN : amide:sc= -0.168 K(o=-0.17,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 13.490 -2.849 5.524 1.00 0.00 N ATOM 2 CA PHE A 1 12.217 -3.147 6.239 1.00 0.00 C ATOM 3 C PHE A 1 11.037 -2.722 5.372 1.00 0.00 C ATOM 4 O PHE A 1 10.068 -3.464 5.218 1.00 0.00 O ATOM 5 CB PHE A 1 12.190 -2.386 7.566 1.00 0.00 C ATOM 6 CG PHE A 1 10.873 -2.637 8.262 1.00 0.00 C ATOM 7 CD1 PHE A 1 10.666 -3.833 8.960 1.00 0.00 C ATOM 8 CD2 PHE A 1 9.859 -1.672 8.208 1.00 0.00 C ATOM 9 CE1 PHE A 1 9.444 -4.064 9.603 1.00 0.00 C ATOM 10 CE2 PHE A 1 8.638 -1.904 8.853 1.00 0.00 C ATOM 11 CZ PHE A 1 8.431 -3.100 9.550 1.00 0.00 C ATOM 0 H1 PHE A 1 14.288 -3.259 6.050 1.00 0.00 H new ATOM 0 H2 PHE A 1 13.457 -3.261 4.569 1.00 0.00 H new ATOM 0 H3 PHE A 1 13.615 -1.819 5.453 1.00 0.00 H new ATOM 0 HA PHE A 1 12.148 -4.217 6.437 1.00 0.00 H new ATOM 0 HB2 PHE A 1 13.016 -2.709 8.200 1.00 0.00 H new ATOM 0 HB3 PHE A 1 12.322 -1.319 7.389 1.00 0.00 H new ATOM 0 HD1 PHE A 1 11.448 -4.577 9.002 1.00 0.00 H new ATOM 0 HD2 PHE A 1 10.019 -0.750 7.669 1.00 0.00 H new ATOM 0 HE1 PHE A 1 9.283 -4.987 10.140 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.856 -1.160 8.813 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.489 -3.279 10.047 1.00 0.00 H new ATOM 23 N PHE A 2 11.129 -1.522 4.807 1.00 0.00 N ATOM 24 CA PHE A 2 10.062 -1.008 3.955 1.00 0.00 C ATOM 25 C PHE A 2 10.315 -1.373 2.500 1.00 0.00 C ATOM 26 O PHE A 2 10.892 -0.591 1.746 1.00 0.00 O ATOM 27 CB PHE A 2 9.975 0.512 4.085 1.00 0.00 C ATOM 28 CG PHE A 2 9.225 1.080 2.903 1.00 0.00 C ATOM 29 CD1 PHE A 2 7.979 0.555 2.539 1.00 0.00 C ATOM 30 CD2 PHE A 2 9.782 2.134 2.172 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.291 1.087 1.442 1.00 0.00 C ATOM 32 CE2 PHE A 2 9.095 2.665 1.075 1.00 0.00 C ATOM 33 CZ PHE A 2 7.849 2.142 0.710 1.00 0.00 C ATOM 0 H PHE A 2 11.923 -0.893 4.922 1.00 0.00 H new ATOM 0 HA PHE A 2 9.123 -1.458 4.276 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.468 0.779 5.012 1.00 0.00 H new ATOM 0 HB3 PHE A 2 10.976 0.941 4.133 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.549 -0.259 3.104 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.743 2.538 2.454 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.330 0.684 1.160 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.526 3.478 0.510 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.318 2.552 -0.136 1.00 0.00 H new ATOM 43 N CYS A 3 9.874 -2.560 2.109 1.00 0.00 N ATOM 44 CA CYS A 3 10.057 -3.004 0.736 1.00 0.00 C ATOM 45 C CYS A 3 8.823 -2.681 -0.097 1.00 0.00 C ATOM 46 O CYS A 3 7.757 -3.266 0.100 1.00 0.00 O ATOM 47 CB CYS A 3 10.317 -4.508 0.694 1.00 0.00 C ATOM 48 SG CYS A 3 12.100 -4.816 0.635 1.00 0.00 S ATOM 0 H CYS A 3 9.393 -3.225 2.715 1.00 0.00 H new ATOM 0 HA CYS A 3 10.917 -2.479 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.884 -4.987 1.573 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.833 -4.946 -0.179 1.00 0.00 H new ATOM 53 N VAL A 4 8.977 -1.753 -1.030 1.00 0.00 N ATOM 54 CA VAL A 4 7.872 -1.360 -1.895 1.00 0.00 C ATOM 55 C VAL A 4 7.432 -2.521 -2.780 1.00 0.00 C ATOM 56 O VAL A 4 6.238 -2.745 -2.978 1.00 0.00 O ATOM 57 CB VAL A 4 8.290 -0.177 -2.766 1.00 0.00 C ATOM 58 CG1 VAL A 4 8.108 1.117 -1.978 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.764 -0.324 -3.153 1.00 0.00 C ATOM 0 H VAL A 4 9.852 -1.259 -1.208 1.00 0.00 H new ATOM 0 HA VAL A 4 7.031 -1.070 -1.265 1.00 0.00 H new ATOM 0 HB VAL A 4 7.675 -0.153 -3.666 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.405 1.964 -2.596 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.062 1.225 -1.693 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.727 1.087 -1.081 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.063 0.520 -3.775 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.376 -0.346 -2.252 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.904 -1.251 -3.709 1.00 0.00 H new ATOM 69 N GLN A 5 8.402 -3.255 -3.314 1.00 0.00 N ATOM 70 CA GLN A 5 8.095 -4.387 -4.181 1.00 0.00 C ATOM 71 C GLN A 5 9.342 -5.230 -4.423 1.00 0.00 C ATOM 72 O GLN A 5 10.159 -4.913 -5.287 1.00 0.00 O ATOM 73 CB GLN A 5 7.548 -3.885 -5.519 1.00 0.00 C ATOM 74 CG GLN A 5 8.065 -2.469 -5.788 1.00 0.00 C ATOM 75 CD GLN A 5 7.549 -1.971 -7.134 1.00 0.00 C ATOM 76 OE1 GLN A 5 7.398 -2.755 -8.071 1.00 0.00 O ATOM 77 NE2 GLN A 5 7.266 -0.705 -7.286 1.00 0.00 N ATOM 0 H GLN A 5 9.397 -3.089 -3.164 1.00 0.00 H new ATOM 0 HA GLN A 5 7.343 -5.005 -3.689 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.856 -4.554 -6.323 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.458 -3.888 -5.502 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.739 -1.797 -4.994 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.155 -2.464 -5.783 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.392 -0.057 -6.508 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.919 -0.364 -8.183 1.00 0.00 H new ATOM 86 N GLY A 6 9.482 -6.305 -3.655 1.00 0.00 N ATOM 87 CA GLY A 6 10.634 -7.188 -3.798 1.00 0.00 C ATOM 88 C GLY A 6 11.911 -6.493 -3.341 1.00 0.00 C ATOM 89 O GLY A 6 13.011 -6.855 -3.758 1.00 0.00 O ATOM 0 H GLY A 6 8.818 -6.585 -2.933 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.478 -8.094 -3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.735 -7.495 -4.839 1.00 0.00 H new HETATM 93 N DBB A 7 11.756 -5.489 -2.485 1.00 0.00 N HETATM 94 CA DBB A 7 12.902 -4.743 -1.978 1.00 0.00 C HETATM 95 C DBB A 7 13.526 -3.903 -3.088 1.00 0.00 C HETATM 96 O DBB A 7 14.746 -3.878 -3.253 1.00 0.00 O HETATM 97 CB DBB A 7 12.458 -3.827 -0.840 1.00 0.00 C HETATM 98 CG DBB A 7 13.574 -2.833 -0.518 1.00 0.00 C HETATM 0 HG3 DBB A 7 14.470 -3.376 -0.217 1.00 0.00 H new HETATM 0 HG2 DBB A 7 13.793 -2.233 -1.401 1.00 0.00 H new HETATM 0 HG1 DBB A 7 13.256 -2.180 0.294 1.00 0.00 H new HETATM 0 HB3 DBB A 7 11.551 -3.292 -1.123 1.00 0.00 H new HETATM 0 HA DBB A 7 13.644 -5.453 -1.611 1.00 0.00 H new ATOM 105 N ALA A 8 12.679 -3.213 -3.844 1.00 0.00 N ATOM 106 CA ALA A 8 13.153 -2.370 -4.935 1.00 0.00 C ATOM 107 C ALA A 8 13.037 -0.894 -4.561 1.00 0.00 C ATOM 108 O ALA A 8 12.895 -0.035 -5.431 1.00 0.00 O ATOM 109 CB ALA A 8 12.338 -2.643 -6.198 1.00 0.00 C ATOM 0 H ALA A 8 11.666 -3.220 -3.722 1.00 0.00 H new ATOM 0 HA ALA A 8 14.201 -2.605 -5.122 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.699 -2.009 -7.008 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.446 -3.690 -6.481 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.287 -2.425 -6.007 1.00 0.00 H new ATOM 115 N ASN A 9 13.095 -0.608 -3.264 1.00 0.00 N ATOM 116 CA ASN A 9 12.993 0.769 -2.793 1.00 0.00 C ATOM 117 C ASN A 9 14.043 1.643 -3.471 1.00 0.00 C ATOM 118 O ASN A 9 13.772 2.275 -4.488 1.00 0.00 O ATOM 119 CB ASN A 9 13.176 0.810 -1.272 1.00 0.00 C ATOM 120 CG ASN A 9 12.586 2.096 -0.710 1.00 0.00 C ATOM 121 OD1 ASN A 9 12.879 3.183 -1.207 1.00 0.00 O ATOM 122 ND2 ASN A 9 11.767 2.037 0.304 1.00 0.00 N ATOM 0 H ASN A 9 13.211 -1.303 -2.527 1.00 0.00 H new ATOM 0 HA ASN A 9 12.006 1.156 -3.046 1.00 0.00 H new ATOM 0 HB2 ASN A 9 12.690 -0.052 -0.816 1.00 0.00 H new ATOM 0 HB3 ASN A 9 14.235 0.747 -1.023 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.367 2.894 0.687 1.00 0.00 H new ATOM 0 HD22 ASN A 9 11.526 1.134 0.713 1.00 0.00 H new ATOM 129 N ARG A 10 15.246 1.659 -2.918 1.00 0.00 N ATOM 130 CA ARG A 10 16.330 2.450 -3.487 1.00 0.00 C ATOM 131 C ARG A 10 15.974 3.933 -3.489 1.00 0.00 C ATOM 132 O ARG A 10 16.109 4.614 -4.506 1.00 0.00 O ATOM 133 CB ARG A 10 16.624 2.000 -4.922 1.00 0.00 C ATOM 134 CG ARG A 10 16.131 0.566 -5.139 1.00 0.00 C ATOM 135 CD ARG A 10 16.725 -0.353 -4.071 1.00 0.00 C ATOM 136 NE ARG A 10 18.159 -0.500 -4.277 1.00 0.00 N ATOM 137 CZ ARG A 10 18.900 -1.243 -3.463 1.00 0.00 C ATOM 138 NH1 ARG A 10 18.345 -1.853 -2.451 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 20.181 -1.362 -3.676 1.00 0.00 N ATOM 0 H ARG A 10 15.497 1.136 -2.079 1.00 0.00 H new ATOM 0 HA ARG A 10 17.215 2.297 -2.870 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.135 2.671 -5.628 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.695 2.057 -5.117 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.042 0.535 -5.094 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.419 0.219 -6.131 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.533 0.057 -3.080 1.00 0.00 H new ATOM 0 HD3 ARG A 10 16.242 -1.329 -4.111 1.00 0.00 H new ATOM 0 HE ARG A 10 18.603 -0.023 -5.062 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.343 -1.759 -2.286 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.913 -2.424 -1.825 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.613 -0.885 -4.467 1.00 0.00 H new ATOM 0 HH22 ARG A 10 20.751 -1.932 -3.051 1.00 0.00 H new ATOM 153 N PHE A 11 15.521 4.426 -2.344 1.00 0.00 N ATOM 154 CA PHE A 11 15.151 5.832 -2.219 1.00 0.00 C ATOM 155 C PHE A 11 14.472 6.086 -0.881 1.00 0.00 C ATOM 156 O PHE A 11 14.337 7.229 -0.461 1.00 0.00 O ATOM 157 CB PHE A 11 14.199 6.231 -3.347 1.00 0.00 C ATOM 158 CG PHE A 11 12.975 5.354 -3.291 1.00 0.00 C ATOM 159 CD1 PHE A 11 12.131 5.388 -2.174 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.691 4.497 -4.357 1.00 0.00 C ATOM 161 CE1 PHE A 11 11.004 4.559 -2.123 1.00 0.00 C ATOM 162 CE2 PHE A 11 11.567 3.670 -4.310 1.00 0.00 C ATOM 163 CZ PHE A 11 10.723 3.698 -3.194 1.00 0.00 C ATOM 0 H PHE A 11 15.401 3.878 -1.492 1.00 0.00 H new ATOM 0 HA PHE A 11 16.060 6.430 -2.281 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.916 7.279 -3.247 1.00 0.00 H new ATOM 0 HB3 PHE A 11 14.694 6.125 -4.312 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.349 6.054 -1.352 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.342 4.474 -5.219 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.353 4.582 -1.262 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.349 3.008 -5.135 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.855 3.056 -3.157 1.00 0.00 H new HETATM 173 N DBB A 12 14.039 5.008 -0.236 1.00 0.00 N HETATM 174 CA DBB A 12 13.353 5.091 1.051 1.00 0.00 C HETATM 175 C DBB A 12 13.359 3.714 1.714 1.00 0.00 C HETATM 176 O DBB A 12 12.472 3.377 2.497 1.00 0.00 O HETATM 177 CB DBB A 12 14.036 6.117 1.963 1.00 0.00 C HETATM 178 CG DBB A 12 15.526 6.181 1.629 1.00 0.00 C HETATM 0 HG3 DBB A 12 15.976 5.200 1.784 1.00 0.00 H new HETATM 0 HG2 DBB A 12 15.653 6.478 0.588 1.00 0.00 H new HETATM 0 HG1 DBB A 12 16.013 6.910 2.277 1.00 0.00 H new HETATM 0 HB2 DBB A 12 13.898 5.840 3.008 1.00 0.00 H new HETATM 0 HA DBB A 12 12.325 5.414 0.886 1.00 0.00 H new HETATM 0 H DBB A 12 14.427 4.119 -0.551 1.00 0.00 H new ATOM 185 N ILE A 13 14.369 2.920 1.368 1.00 0.00 N ATOM 186 CA ILE A 13 14.504 1.565 1.899 1.00 0.00 C ATOM 187 C ILE A 13 14.037 1.495 3.349 1.00 0.00 C ATOM 188 O ILE A 13 13.286 0.595 3.724 1.00 0.00 O ATOM 189 CB ILE A 13 15.967 1.127 1.823 1.00 0.00 C ATOM 190 CG1 ILE A 13 16.619 1.738 0.582 1.00 0.00 C ATOM 191 CG2 ILE A 13 16.035 -0.397 1.726 1.00 0.00 C ATOM 192 CD1 ILE A 13 17.219 3.099 0.940 1.00 0.00 C ATOM 0 H ILE A 13 15.108 3.192 0.720 1.00 0.00 H new ATOM 0 HA ILE A 13 13.881 0.901 1.299 1.00 0.00 H new ATOM 0 HB ILE A 13 16.493 1.464 2.716 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.396 1.075 0.202 1.00 0.00 H new ATOM 0 HG13 ILE A 13 15.880 1.851 -0.212 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.077 -0.712 1.672 1.00 0.00 H new ATOM 0 HG22 ILE A 13 15.568 -0.839 2.606 1.00 0.00 H new ATOM 0 HG23 ILE A 13 15.509 -0.728 0.831 1.00 0.00 H new ATOM 0 HD11 ILE A 13 17.684 3.535 0.056 1.00 0.00 H new ATOM 0 HD12 ILE A 13 16.431 3.761 1.300 1.00 0.00 H new ATOM 0 HD13 ILE A 13 17.970 2.972 1.720 1.00 0.00 H new ATOM 204 N ASN A 14 14.484 2.444 4.160 1.00 0.00 N ATOM 205 CA ASN A 14 14.101 2.469 5.564 1.00 0.00 C ATOM 206 C ASN A 14 12.591 2.628 5.700 1.00 0.00 C ATOM 207 O ASN A 14 11.965 1.991 6.544 1.00 0.00 O ATOM 208 CB ASN A 14 14.806 3.625 6.273 1.00 0.00 C ATOM 209 CG ASN A 14 16.264 3.262 6.537 1.00 0.00 C ATOM 210 OD1 ASN A 14 16.625 2.085 6.521 1.00 0.00 O ATOM 211 ND2 ASN A 14 17.127 4.209 6.777 1.00 0.00 N ATOM 0 H ASN A 14 15.106 3.200 3.873 1.00 0.00 H new ATOM 0 HA ASN A 14 14.398 1.527 6.024 1.00 0.00 H new ATOM 0 HB2 ASN A 14 14.752 4.525 5.661 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.302 3.848 7.213 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.104 3.976 6.952 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.825 5.183 6.790 1.00 0.00 H new ATOM 218 N VAL A 15 12.016 3.482 4.858 1.00 0.00 N ATOM 219 CA VAL A 15 10.575 3.721 4.885 1.00 0.00 C ATOM 220 C VAL A 15 10.236 5.056 4.225 1.00 0.00 C ATOM 221 O VAL A 15 9.083 5.484 4.221 1.00 0.00 O ATOM 222 CB VAL A 15 10.074 3.729 6.330 1.00 0.00 C ATOM 223 CG1 VAL A 15 10.981 4.621 7.177 1.00 0.00 C ATOM 224 CG2 VAL A 15 8.643 4.272 6.374 1.00 0.00 C ATOM 0 H VAL A 15 12.522 4.018 4.152 1.00 0.00 H new ATOM 0 HA VAL A 15 10.086 2.919 4.332 1.00 0.00 H new ATOM 0 HB VAL A 15 10.089 2.713 6.724 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.625 4.628 8.207 1.00 0.00 H new ATOM 0 HG12 VAL A 15 12.000 4.236 7.148 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.965 5.636 6.781 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.287 4.277 7.404 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.627 5.288 5.980 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.994 3.638 5.769 1.00 0.00 H new ATOM 234 N CYS A 16 11.250 5.713 3.674 1.00 0.00 N ATOM 235 CA CYS A 16 11.048 6.998 3.027 1.00 0.00 C ATOM 236 C CYS A 16 10.735 6.816 1.545 1.00 0.00 C ATOM 237 O CYS A 16 10.327 5.728 1.176 1.00 0.00 O ATOM 238 CB CYS A 16 12.303 7.855 3.197 1.00 0.00 C ATOM 239 SG CYS A 16 13.312 7.762 1.699 1.00 0.00 S ATOM 240 OXT CYS A 16 10.905 7.769 0.800 1.00 0.00 O ATOM 0 H CYS A 16 12.213 5.378 3.663 1.00 0.00 H new ATOM 0 HA CYS A 16 10.199 7.497 3.494 1.00 0.00 H new ATOM 0 HB2 CYS A 16 12.024 8.890 3.396 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.878 7.509 4.056 1.00 0.00 H new TER 245 CYS A 16