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+ 147:sc= 0.487 (180deg=0.08) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 9 ASN : amide:sc= -11.4! C(o=-11!,f=-15!) USER MOD Single : A 14 ASN : amide:sc= -0.613 K(o=-0.61,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 9.810 -4.691 6.541 1.00 0.00 N ATOM 2 CA PHE A 1 10.584 -3.488 6.126 1.00 0.00 C ATOM 3 C PHE A 1 9.764 -2.675 5.130 1.00 0.00 C ATOM 4 O PHE A 1 8.696 -3.106 4.694 1.00 0.00 O ATOM 5 CB PHE A 1 11.900 -3.930 5.481 1.00 0.00 C ATOM 6 CG PHE A 1 12.755 -4.629 6.510 1.00 0.00 C ATOM 7 CD1 PHE A 1 12.857 -6.026 6.503 1.00 0.00 C ATOM 8 CD2 PHE A 1 13.447 -3.882 7.471 1.00 0.00 C ATOM 9 CE1 PHE A 1 13.651 -6.675 7.457 1.00 0.00 C ATOM 10 CE2 PHE A 1 14.239 -4.530 8.424 1.00 0.00 C ATOM 11 CZ PHE A 1 14.342 -5.926 8.417 1.00 0.00 C ATOM 0 H1 PHE A 1 10.464 -5.479 6.724 1.00 0.00 H new ATOM 0 H2 PHE A 1 9.275 -4.478 7.407 1.00 0.00 H new ATOM 0 H3 PHE A 1 9.150 -4.958 5.783 1.00 0.00 H new ATOM 0 HA PHE A 1 10.801 -2.871 6.998 1.00 0.00 H new ATOM 0 HB2 PHE A 1 11.700 -4.599 4.644 1.00 0.00 H new ATOM 0 HB3 PHE A 1 12.429 -3.066 5.080 1.00 0.00 H new ATOM 0 HD1 PHE A 1 12.323 -6.603 5.762 1.00 0.00 H new ATOM 0 HD2 PHE A 1 13.369 -2.805 7.476 1.00 0.00 H new ATOM 0 HE1 PHE A 1 13.730 -7.752 7.452 1.00 0.00 H new ATOM 0 HE2 PHE A 1 14.771 -3.953 9.166 1.00 0.00 H new ATOM 0 HZ PHE A 1 14.955 -6.426 9.153 1.00 0.00 H new ATOM 23 N PHE A 2 10.269 -1.499 4.775 1.00 0.00 N ATOM 24 CA PHE A 2 9.575 -0.634 3.827 1.00 0.00 C ATOM 25 C PHE A 2 9.545 -1.273 2.442 1.00 0.00 C ATOM 26 O PHE A 2 8.712 -0.926 1.606 1.00 0.00 O ATOM 27 CB PHE A 2 10.275 0.723 3.750 1.00 0.00 C ATOM 28 CG PHE A 2 9.806 1.462 2.520 1.00 0.00 C ATOM 29 CD1 PHE A 2 8.440 1.528 2.220 1.00 0.00 C ATOM 30 CD2 PHE A 2 10.738 2.080 1.677 1.00 0.00 C ATOM 31 CE1 PHE A 2 8.006 2.214 1.079 1.00 0.00 C ATOM 32 CE2 PHE A 2 10.304 2.766 0.536 1.00 0.00 C ATOM 33 CZ PHE A 2 8.938 2.832 0.238 1.00 0.00 C ATOM 0 H PHE A 2 11.150 -1.124 5.126 1.00 0.00 H new ATOM 0 HA PHE A 2 8.551 -0.495 4.173 1.00 0.00 H new ATOM 0 HB2 PHE A 2 10.057 1.308 4.644 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.356 0.585 3.715 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.721 1.050 2.869 1.00 0.00 H new ATOM 0 HD2 PHE A 2 11.792 2.027 1.907 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.952 2.266 0.848 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.023 3.244 -0.113 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.603 3.361 -0.642 1.00 0.00 H new ATOM 43 N CYS A 3 10.461 -2.208 2.208 1.00 0.00 N ATOM 44 CA CYS A 3 10.537 -2.882 0.916 1.00 0.00 C ATOM 45 C CYS A 3 9.181 -2.836 0.219 1.00 0.00 C ATOM 46 O CYS A 3 8.290 -3.633 0.516 1.00 0.00 O ATOM 47 CB CYS A 3 10.960 -4.339 1.113 1.00 0.00 C ATOM 48 SG CYS A 3 12.710 -4.523 0.694 1.00 0.00 S ATOM 0 H CYS A 3 11.155 -2.514 2.889 1.00 0.00 H new ATOM 0 HA CYS A 3 11.275 -2.371 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.789 -4.642 2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.354 -4.992 0.485 1.00 0.00 H new ATOM 53 N VAL A 4 9.029 -1.893 -0.705 1.00 0.00 N ATOM 54 CA VAL A 4 7.772 -1.741 -1.428 1.00 0.00 C ATOM 55 C VAL A 4 7.479 -2.984 -2.262 1.00 0.00 C ATOM 56 O VAL A 4 6.353 -3.483 -2.275 1.00 0.00 O ATOM 57 CB VAL A 4 7.840 -0.517 -2.343 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.790 0.757 -1.496 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.147 -0.548 -3.137 1.00 0.00 C ATOM 0 H VAL A 4 9.755 -1.227 -0.969 1.00 0.00 H new ATOM 0 HA VAL A 4 6.971 -1.608 -0.701 1.00 0.00 H new ATOM 0 HB VAL A 4 6.995 -0.530 -3.031 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.838 1.629 -2.148 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.860 0.780 -0.928 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.636 0.770 -0.809 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.197 0.324 -3.790 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.992 -0.534 -2.448 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.185 -1.455 -3.740 1.00 0.00 H new ATOM 69 N GLN A 5 8.499 -3.480 -2.955 1.00 0.00 N ATOM 70 CA GLN A 5 8.336 -4.662 -3.793 1.00 0.00 C ATOM 71 C GLN A 5 9.663 -5.402 -3.939 1.00 0.00 C ATOM 72 O GLN A 5 10.600 -4.898 -4.557 1.00 0.00 O ATOM 73 CB GLN A 5 7.823 -4.255 -5.176 1.00 0.00 C ATOM 74 CG GLN A 5 8.170 -2.790 -5.440 1.00 0.00 C ATOM 75 CD GLN A 5 7.693 -2.383 -6.830 1.00 0.00 C ATOM 76 OE1 GLN A 5 7.194 -3.217 -7.585 1.00 0.00 O ATOM 77 NE2 GLN A 5 7.818 -1.142 -7.215 1.00 0.00 N ATOM 0 H GLN A 5 9.440 -3.086 -2.953 1.00 0.00 H new ATOM 0 HA GLN A 5 7.613 -5.325 -3.317 1.00 0.00 H new ATOM 0 HB2 GLN A 5 8.270 -4.889 -5.942 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.744 -4.400 -5.232 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.703 -2.156 -4.686 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.247 -2.642 -5.358 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.232 -0.453 -6.587 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.502 -0.862 -8.143 1.00 0.00 H new ATOM 86 N GLY A 6 9.733 -6.599 -3.366 1.00 0.00 N ATOM 87 CA GLY A 6 10.950 -7.399 -3.439 1.00 0.00 C ATOM 88 C GLY A 6 12.179 -6.546 -3.145 1.00 0.00 C ATOM 89 O GLY A 6 13.277 -6.837 -3.623 1.00 0.00 O ATOM 0 H GLY A 6 8.968 -7.034 -2.850 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.893 -8.221 -2.725 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.039 -7.843 -4.430 1.00 0.00 H new HETATM 93 N DBB A 7 11.988 -5.494 -2.358 1.00 0.00 N HETATM 94 CA DBB A 7 13.088 -4.601 -2.011 1.00 0.00 C HETATM 95 C DBB A 7 13.524 -3.792 -3.228 1.00 0.00 C HETATM 96 O DBB A 7 14.676 -3.869 -3.655 1.00 0.00 O HETATM 97 CB DBB A 7 12.656 -3.652 -0.892 1.00 0.00 C HETATM 98 CG DBB A 7 13.604 -2.452 -0.847 1.00 0.00 C HETATM 0 HG3 DBB A 7 14.620 -2.798 -0.658 1.00 0.00 H new HETATM 0 HG2 DBB A 7 13.571 -1.927 -1.801 1.00 0.00 H new HETATM 0 HG1 DBB A 7 13.297 -1.775 -0.050 1.00 0.00 H new HETATM 0 HB3 DBB A 7 11.633 -3.315 -1.061 1.00 0.00 H new HETATM 0 HA DBB A 7 13.929 -5.205 -1.670 1.00 0.00 H new ATOM 105 N ALA A 8 12.598 -3.015 -3.780 1.00 0.00 N ATOM 106 CA ALA A 8 12.902 -2.190 -4.944 1.00 0.00 C ATOM 107 C ALA A 8 12.759 -0.711 -4.603 1.00 0.00 C ATOM 108 O ALA A 8 12.396 0.101 -5.456 1.00 0.00 O ATOM 109 CB ALA A 8 11.959 -2.545 -6.095 1.00 0.00 C ATOM 0 H ALA A 8 11.638 -2.939 -3.444 1.00 0.00 H new ATOM 0 HA ALA A 8 13.931 -2.383 -5.246 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.192 -1.925 -6.961 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.084 -3.596 -6.357 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.928 -2.368 -5.789 1.00 0.00 H new ATOM 115 N ASN A 9 13.045 -0.365 -3.352 1.00 0.00 N ATOM 116 CA ASN A 9 12.935 1.019 -2.908 1.00 0.00 C ATOM 117 C ASN A 9 13.792 1.932 -3.781 1.00 0.00 C ATOM 118 O ASN A 9 13.309 2.504 -4.758 1.00 0.00 O ATOM 119 CB ASN A 9 13.383 1.136 -1.450 1.00 0.00 C ATOM 120 CG ASN A 9 12.262 0.684 -0.522 1.00 0.00 C ATOM 121 OD1 ASN A 9 11.111 0.571 -0.945 1.00 0.00 O ATOM 122 ND2 ASN A 9 12.529 0.415 0.727 1.00 0.00 N ATOM 0 H ASN A 9 13.353 -1.019 -2.632 1.00 0.00 H new ATOM 0 HA ASN A 9 11.893 1.327 -2.994 1.00 0.00 H new ATOM 0 HB2 ASN A 9 14.271 0.527 -1.284 1.00 0.00 H new ATOM 0 HB3 ASN A 9 13.657 2.167 -1.227 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.784 0.111 1.354 1.00 0.00 H new ATOM 0 HD22 ASN A 9 13.483 0.509 1.076 1.00 0.00 H new ATOM 129 N ARG A 10 15.064 2.062 -3.420 1.00 0.00 N ATOM 130 CA ARG A 10 15.977 2.915 -4.172 1.00 0.00 C ATOM 131 C ARG A 10 15.515 4.367 -4.124 1.00 0.00 C ATOM 132 O ARG A 10 15.410 5.030 -5.157 1.00 0.00 O ATOM 133 CB ARG A 10 16.050 2.448 -5.628 1.00 0.00 C ATOM 134 CG ARG A 10 16.983 1.241 -5.731 1.00 0.00 C ATOM 135 CD ARG A 10 16.379 0.061 -4.969 1.00 0.00 C ATOM 136 NE ARG A 10 17.229 -1.117 -5.104 1.00 0.00 N ATOM 137 CZ ARG A 10 18.199 -1.368 -4.231 1.00 0.00 C ATOM 138 NH1 ARG A 10 18.404 -0.554 -3.231 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 18.947 -2.428 -4.373 1.00 0.00 N ATOM 0 H ARG A 10 15.484 1.592 -2.618 1.00 0.00 H new ATOM 0 HA ARG A 10 16.966 2.845 -3.719 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.055 2.184 -5.986 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.413 3.257 -6.263 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.134 0.973 -6.777 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.962 1.489 -5.321 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.267 0.318 -3.916 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.382 -0.156 -5.352 1.00 0.00 H new ATOM 0 HE ARG A 10 17.076 -1.759 -5.882 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.820 0.275 -3.120 1.00 0.00 H new ATOM 0 HH12 ARG A 10 19.149 -0.747 -2.561 1.00 0.00 H new ATOM 0 HH21 ARG A 10 18.787 -3.064 -5.154 1.00 0.00 H new ATOM 0 HH22 ARG A 10 19.691 -2.620 -3.703 1.00 0.00 H new ATOM 153 N PHE A 11 15.241 4.856 -2.919 1.00 0.00 N ATOM 154 CA PHE A 11 14.769 6.226 -2.751 1.00 0.00 C ATOM 155 C PHE A 11 14.257 6.446 -1.331 1.00 0.00 C ATOM 156 O PHE A 11 13.809 7.538 -0.985 1.00 0.00 O ATOM 157 CB PHE A 11 13.650 6.519 -3.751 1.00 0.00 C ATOM 158 CG PHE A 11 12.482 5.601 -3.483 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.820 5.652 -2.251 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.061 4.697 -4.467 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.737 4.800 -2.002 1.00 0.00 C ATOM 162 CE2 PHE A 11 10.979 3.846 -4.218 1.00 0.00 C ATOM 163 CZ PHE A 11 10.315 3.897 -2.986 1.00 0.00 C ATOM 0 H PHE A 11 15.337 4.329 -2.051 1.00 0.00 H new ATOM 0 HA PHE A 11 15.604 6.903 -2.932 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.335 7.559 -3.666 1.00 0.00 H new ATOM 0 HB3 PHE A 11 14.012 6.377 -4.769 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.144 6.349 -1.492 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.572 4.657 -5.418 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.227 4.839 -1.051 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.655 3.149 -4.977 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.479 3.241 -2.795 1.00 0.00 H new HETATM 173 N DBB A 12 14.327 5.400 -0.514 1.00 0.00 N HETATM 174 CA DBB A 12 13.854 5.486 0.864 1.00 0.00 C HETATM 175 C DBB A 12 13.932 4.116 1.493 1.00 0.00 C HETATM 176 O DBB A 12 12.939 3.561 1.966 1.00 0.00 O HETATM 177 CB DBB A 12 14.719 6.473 1.652 1.00 0.00 C HETATM 178 CG DBB A 12 15.846 6.992 0.757 1.00 0.00 C HETATM 0 HG3 DBB A 12 16.461 6.156 0.425 1.00 0.00 H new HETATM 0 HG2 DBB A 12 15.419 7.496 -0.110 1.00 0.00 H new HETATM 0 HG1 DBB A 12 16.462 7.695 1.318 1.00 0.00 H new HETATM 0 HB2 DBB A 12 15.136 5.985 2.533 1.00 0.00 H new HETATM 0 HA DBB A 12 12.823 5.839 0.878 1.00 0.00 H new HETATM 0 H DBB A 12 14.638 4.505 -0.891 1.00 0.00 H new ATOM 185 N ILE A 13 15.139 3.561 1.491 1.00 0.00 N ATOM 186 CA ILE A 13 15.360 2.235 2.054 1.00 0.00 C ATOM 187 C ILE A 13 15.058 2.231 3.550 1.00 0.00 C ATOM 188 O ILE A 13 15.471 3.132 4.279 1.00 0.00 O ATOM 189 CB ILE A 13 16.811 1.806 1.825 1.00 0.00 C ATOM 190 CG1 ILE A 13 17.299 2.359 0.485 1.00 0.00 C ATOM 191 CG2 ILE A 13 16.893 0.278 1.804 1.00 0.00 C ATOM 192 CD1 ILE A 13 16.197 2.204 -0.566 1.00 0.00 C ATOM 0 H ILE A 13 15.974 4.005 1.109 1.00 0.00 H new ATOM 0 HA ILE A 13 14.690 1.533 1.557 1.00 0.00 H new ATOM 0 HB ILE A 13 17.436 2.193 2.629 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.570 3.410 0.591 1.00 0.00 H new ATOM 0 HG13 ILE A 13 18.197 1.829 0.166 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.926 -0.029 1.641 1.00 0.00 H new ATOM 0 HG22 ILE A 13 16.543 -0.118 2.757 1.00 0.00 H new ATOM 0 HG23 ILE A 13 16.268 -0.109 0.999 1.00 0.00 H new ATOM 0 HD11 ILE A 13 16.546 2.598 -1.520 1.00 0.00 H new ATOM 0 HD12 ILE A 13 15.948 1.149 -0.679 1.00 0.00 H new ATOM 0 HD13 ILE A 13 15.311 2.754 -0.248 1.00 0.00 H new ATOM 204 N ASN A 14 14.334 1.211 3.998 1.00 0.00 N ATOM 205 CA ASN A 14 13.970 1.107 5.407 1.00 0.00 C ATOM 206 C ASN A 14 12.935 2.166 5.772 1.00 0.00 C ATOM 207 O ASN A 14 12.928 2.682 6.890 1.00 0.00 O ATOM 208 CB ASN A 14 15.213 1.282 6.282 1.00 0.00 C ATOM 209 CG ASN A 14 14.885 0.933 7.729 1.00 0.00 C ATOM 210 OD1 ASN A 14 14.086 0.033 7.985 1.00 0.00 O ATOM 211 ND2 ASN A 14 15.458 1.596 8.697 1.00 0.00 N ATOM 0 H ASN A 14 13.990 0.450 3.412 1.00 0.00 H new ATOM 0 HA ASN A 14 13.540 0.120 5.580 1.00 0.00 H new ATOM 0 HB2 ASN A 14 16.017 0.642 5.918 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.570 2.310 6.219 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.244 1.368 9.668 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.120 2.342 8.482 1.00 0.00 H new ATOM 218 N VAL A 15 12.063 2.486 4.822 1.00 0.00 N ATOM 219 CA VAL A 15 11.025 3.484 5.056 1.00 0.00 C ATOM 220 C VAL A 15 11.544 4.881 4.729 1.00 0.00 C ATOM 221 O VAL A 15 12.417 5.406 5.420 1.00 0.00 O ATOM 222 CB VAL A 15 10.572 3.433 6.516 1.00 0.00 C ATOM 223 CG1 VAL A 15 9.241 4.173 6.662 1.00 0.00 C ATOM 224 CG2 VAL A 15 10.393 1.975 6.943 1.00 0.00 C ATOM 0 H VAL A 15 12.053 2.073 3.890 1.00 0.00 H new ATOM 0 HA VAL A 15 10.178 3.262 4.406 1.00 0.00 H new ATOM 0 HB VAL A 15 11.324 3.907 7.147 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.917 4.137 7.702 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.367 5.212 6.357 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.489 3.698 6.031 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.070 1.938 7.983 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.641 1.501 6.312 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.340 1.446 6.838 1.00 0.00 H new ATOM 234 N CYS A 16 10.999 5.476 3.672 1.00 0.00 N ATOM 235 CA CYS A 16 11.413 6.814 3.265 1.00 0.00 C ATOM 236 C CYS A 16 11.181 7.014 1.770 1.00 0.00 C ATOM 237 O CYS A 16 10.837 6.047 1.109 1.00 0.00 O ATOM 238 CB CYS A 16 12.894 7.023 3.586 1.00 0.00 C ATOM 239 SG CYS A 16 13.700 7.865 2.200 1.00 0.00 S ATOM 240 OXT CYS A 16 11.352 8.130 1.308 1.00 0.00 O ATOM 0 H CYS A 16 10.276 5.057 3.087 1.00 0.00 H new ATOM 0 HA CYS A 16 10.817 7.542 3.815 1.00 0.00 H new ATOM 0 HB2 CYS A 16 13.000 7.614 4.496 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.376 6.063 3.772 1.00 0.00 H new TER 245 CYS A 16