USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, 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 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+ 151:sc= 0.816 (180deg=-0.0896) USER MOD Single : A 5 GLN : amide:sc= -0.0853 X(o=-0.085,f=-0.34) USER MOD Single : A 9 ASN : amide:sc= -19.1! C(o=-19!,f=-23!) USER MOD Single : A 14 ASN : amide:sc= -2.58! C(o=-2.6!,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 12.295 -2.485 7.734 1.00 0.00 N ATOM 2 CA PHE A 1 11.556 -3.655 7.183 1.00 0.00 C ATOM 3 C PHE A 1 10.592 -3.180 6.102 1.00 0.00 C ATOM 4 O PHE A 1 9.522 -3.760 5.912 1.00 0.00 O ATOM 5 CB PHE A 1 10.779 -4.340 8.310 1.00 0.00 C ATOM 6 CG PHE A 1 11.745 -4.824 9.364 1.00 0.00 C ATOM 7 CD1 PHE A 1 12.031 -4.020 10.475 1.00 0.00 C ATOM 8 CD2 PHE A 1 12.357 -6.076 9.232 1.00 0.00 C ATOM 9 CE1 PHE A 1 12.926 -4.468 11.453 1.00 0.00 C ATOM 10 CE2 PHE A 1 13.252 -6.526 10.210 1.00 0.00 C ATOM 11 CZ PHE A 1 13.537 -5.722 11.321 1.00 0.00 C ATOM 0 H1 PHE A 1 12.554 -2.673 8.724 1.00 0.00 H new ATOM 0 H2 PHE A 1 13.157 -2.324 7.175 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.691 -1.640 7.689 1.00 0.00 H new ATOM 0 HA PHE A 1 12.260 -4.365 6.749 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.064 -3.644 8.749 1.00 0.00 H new ATOM 0 HB3 PHE A 1 10.206 -5.178 7.914 1.00 0.00 H new ATOM 0 HD1 PHE A 1 11.560 -3.053 10.577 1.00 0.00 H new ATOM 0 HD2 PHE A 1 12.139 -6.696 8.375 1.00 0.00 H new ATOM 0 HE1 PHE A 1 13.146 -3.847 12.309 1.00 0.00 H new ATOM 0 HE2 PHE A 1 13.723 -7.493 10.108 1.00 0.00 H new ATOM 0 HZ PHE A 1 14.227 -6.069 12.076 1.00 0.00 H new ATOM 23 N PHE A 2 10.977 -2.122 5.395 1.00 0.00 N ATOM 24 CA PHE A 2 10.136 -1.578 4.333 1.00 0.00 C ATOM 25 C PHE A 2 10.694 -1.950 2.963 1.00 0.00 C ATOM 26 O PHE A 2 11.811 -1.570 2.614 1.00 0.00 O ATOM 27 CB PHE A 2 10.060 -0.055 4.459 1.00 0.00 C ATOM 28 CG PHE A 2 9.430 0.522 3.214 1.00 0.00 C ATOM 29 CD1 PHE A 2 8.490 -0.226 2.495 1.00 0.00 C ATOM 30 CD2 PHE A 2 9.786 1.804 2.780 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.905 0.309 1.341 1.00 0.00 C ATOM 32 CE2 PHE A 2 9.202 2.339 1.626 1.00 0.00 C ATOM 33 CZ PHE A 2 8.261 1.591 0.907 1.00 0.00 C ATOM 0 H PHE A 2 11.858 -1.628 5.536 1.00 0.00 H new ATOM 0 HA PHE A 2 9.137 -2.002 4.432 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.474 0.219 5.336 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.058 0.359 4.600 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.216 -1.215 2.830 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.511 2.380 3.335 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.179 -0.267 0.786 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.477 3.328 1.290 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.810 2.004 0.017 1.00 0.00 H new ATOM 43 N CYS A 3 9.906 -2.694 2.192 1.00 0.00 N ATOM 44 CA CYS A 3 10.331 -3.112 0.860 1.00 0.00 C ATOM 45 C CYS A 3 9.222 -2.897 -0.164 1.00 0.00 C ATOM 46 O CYS A 3 8.089 -3.336 0.032 1.00 0.00 O ATOM 47 CB CYS A 3 10.724 -4.589 0.874 1.00 0.00 C ATOM 48 SG CYS A 3 12.493 -4.747 0.525 1.00 0.00 S ATOM 0 H CYS A 3 8.978 -3.018 2.464 1.00 0.00 H new ATOM 0 HA CYS A 3 11.190 -2.504 0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.493 -5.028 1.845 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.145 -5.137 0.130 1.00 0.00 H new ATOM 53 N VAL A 4 9.560 -2.228 -1.262 1.00 0.00 N ATOM 54 CA VAL A 4 8.589 -1.970 -2.317 1.00 0.00 C ATOM 55 C VAL A 4 8.878 -2.846 -3.531 1.00 0.00 C ATOM 56 O VAL A 4 9.897 -2.677 -4.200 1.00 0.00 O ATOM 57 CB VAL A 4 8.637 -0.497 -2.725 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.845 0.337 -1.719 1.00 0.00 C ATOM 59 CG2 VAL A 4 10.091 -0.023 -2.745 1.00 0.00 C ATOM 0 H VAL A 4 10.493 -1.857 -1.443 1.00 0.00 H new ATOM 0 HA VAL A 4 7.595 -2.207 -1.937 1.00 0.00 H new ATOM 0 HB VAL A 4 8.201 -0.380 -3.717 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.879 1.387 -2.010 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.809 -0.001 -1.702 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.281 0.221 -0.727 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.127 1.027 -3.036 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.526 -0.140 -1.752 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.658 -0.618 -3.461 1.00 0.00 H new ATOM 69 N GLN A 5 7.973 -3.778 -3.812 1.00 0.00 N ATOM 70 CA GLN A 5 8.138 -4.676 -4.951 1.00 0.00 C ATOM 71 C GLN A 5 9.147 -5.772 -4.625 1.00 0.00 C ATOM 72 O GLN A 5 9.809 -6.305 -5.515 1.00 0.00 O ATOM 73 CB GLN A 5 8.619 -3.886 -6.170 1.00 0.00 C ATOM 74 CG GLN A 5 7.707 -2.676 -6.386 1.00 0.00 C ATOM 75 CD GLN A 5 6.292 -3.140 -6.713 1.00 0.00 C ATOM 76 OE1 GLN A 5 6.103 -4.009 -7.565 1.00 0.00 O ATOM 77 NE2 GLN A 5 5.279 -2.605 -6.087 1.00 0.00 N ATOM 0 H GLN A 5 7.122 -3.931 -3.271 1.00 0.00 H new ATOM 0 HA GLN A 5 7.175 -5.137 -5.171 1.00 0.00 H new ATOM 0 HB2 GLN A 5 9.648 -3.558 -6.021 1.00 0.00 H new ATOM 0 HB3 GLN A 5 8.612 -4.522 -7.055 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.697 -2.054 -5.491 1.00 0.00 H new ATOM 0 HG3 GLN A 5 8.093 -2.060 -7.198 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.438 -1.885 -5.382 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.329 -2.907 -6.303 1.00 0.00 H new ATOM 86 N GLY A 6 9.257 -6.106 -3.343 1.00 0.00 N ATOM 87 CA GLY A 6 10.188 -7.141 -2.909 1.00 0.00 C ATOM 88 C GLY A 6 11.460 -6.525 -2.336 1.00 0.00 C ATOM 89 O GLY A 6 12.206 -7.181 -1.608 1.00 0.00 O ATOM 0 H GLY A 6 8.717 -5.678 -2.591 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.713 -7.770 -2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.439 -7.786 -3.751 1.00 0.00 H new HETATM 93 N DBB A 7 11.699 -5.260 -2.666 1.00 0.00 N HETATM 94 CA DBB A 7 12.883 -4.565 -2.176 1.00 0.00 C HETATM 95 C DBB A 7 13.473 -3.675 -3.267 1.00 0.00 C HETATM 96 O DBB A 7 14.684 -3.662 -3.482 1.00 0.00 O HETATM 97 CB DBB A 7 12.521 -3.711 -0.960 1.00 0.00 C HETATM 98 CG DBB A 7 13.562 -2.602 -0.783 1.00 0.00 C HETATM 0 HG3 DBB A 7 14.546 -3.047 -0.633 1.00 0.00 H new HETATM 0 HG2 DBB A 7 13.580 -1.974 -1.674 1.00 0.00 H new HETATM 0 HG1 DBB A 7 13.303 -1.994 0.084 1.00 0.00 H new HETATM 0 HB3 DBB A 7 11.530 -3.276 -1.090 1.00 0.00 H new HETATM 0 HA DBB A 7 13.625 -5.310 -1.889 1.00 0.00 H new HETATM 0 H DBB A 7 11.380 -5.111 -3.623 1.00 0.00 H new ATOM 105 N ALA A 8 12.608 -2.931 -3.948 1.00 0.00 N ATOM 106 CA ALA A 8 13.057 -2.038 -5.011 1.00 0.00 C ATOM 107 C ALA A 8 12.849 -0.582 -4.607 1.00 0.00 C ATOM 108 O ALA A 8 12.424 0.243 -5.416 1.00 0.00 O ATOM 109 CB ALA A 8 12.281 -2.328 -6.295 1.00 0.00 C ATOM 0 H ALA A 8 11.601 -2.928 -3.785 1.00 0.00 H new ATOM 0 HA ALA A 8 14.120 -2.209 -5.182 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.621 -1.658 -7.085 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.451 -3.361 -6.598 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.217 -2.172 -6.120 1.00 0.00 H new ATOM 115 N ASN A 9 13.144 -0.274 -3.348 1.00 0.00 N ATOM 116 CA ASN A 9 12.979 1.086 -2.847 1.00 0.00 C ATOM 117 C ASN A 9 13.895 2.052 -3.587 1.00 0.00 C ATOM 118 O ASN A 9 13.466 2.746 -4.506 1.00 0.00 O ATOM 119 CB ASN A 9 13.290 1.131 -1.348 1.00 0.00 C ATOM 120 CG ASN A 9 12.603 2.332 -0.707 1.00 0.00 C ATOM 121 OD1 ASN A 9 12.735 3.456 -1.190 1.00 0.00 O ATOM 122 ND2 ASN A 9 11.867 2.156 0.356 1.00 0.00 N ATOM 0 H ASN A 9 13.496 -0.941 -2.661 1.00 0.00 H new ATOM 0 HA ASN A 9 11.945 1.389 -3.015 1.00 0.00 H new ATOM 0 HB2 ASN A 9 12.952 0.211 -0.871 1.00 0.00 H new ATOM 0 HB3 ASN A 9 14.367 1.193 -1.194 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.399 2.952 0.789 1.00 0.00 H new ATOM 0 HD22 ASN A 9 11.760 1.223 0.753 1.00 0.00 H new ATOM 129 N ARG A 10 15.159 2.089 -3.185 1.00 0.00 N ATOM 130 CA ARG A 10 16.126 2.977 -3.816 1.00 0.00 C ATOM 131 C ARG A 10 15.684 4.430 -3.682 1.00 0.00 C ATOM 132 O ARG A 10 15.764 5.203 -4.636 1.00 0.00 O ATOM 133 CB ARG A 10 16.276 2.623 -5.294 1.00 0.00 C ATOM 134 CG ARG A 10 17.055 1.313 -5.430 1.00 0.00 C ATOM 135 CD ARG A 10 16.086 0.133 -5.339 1.00 0.00 C ATOM 136 NE ARG A 10 16.813 -1.127 -5.452 1.00 0.00 N ATOM 137 CZ ARG A 10 17.275 -1.754 -4.375 1.00 0.00 C ATOM 138 NH1 ARG A 10 17.081 -1.243 -3.190 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 17.923 -2.879 -4.502 1.00 0.00 N ATOM 0 H ARG A 10 15.537 1.518 -2.429 1.00 0.00 H new ATOM 0 HA ARG A 10 17.086 2.852 -3.315 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.294 2.524 -5.756 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.796 3.424 -5.819 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.585 1.290 -6.382 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.807 1.241 -4.644 1.00 0.00 H new ATOM 0 HD2 ARG A 10 15.548 0.167 -4.391 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.341 0.203 -6.131 1.00 0.00 H new ATOM 0 HE ARG A 10 16.969 -1.534 -6.374 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.575 -0.363 -3.091 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.435 -1.724 -2.363 1.00 0.00 H new ATOM 0 HH21 ARG A 10 18.075 -3.278 -5.428 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.277 -3.360 -3.675 1.00 0.00 H new ATOM 153 N PHE A 11 15.219 4.793 -2.493 1.00 0.00 N ATOM 154 CA PHE A 11 14.764 6.158 -2.244 1.00 0.00 C ATOM 155 C PHE A 11 14.101 6.264 -0.874 1.00 0.00 C ATOM 156 O PHE A 11 13.561 7.309 -0.520 1.00 0.00 O ATOM 157 CB PHE A 11 13.767 6.581 -3.324 1.00 0.00 C ATOM 158 CG PHE A 11 12.562 5.671 -3.283 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.774 5.606 -2.129 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.235 4.894 -4.400 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.659 4.762 -2.089 1.00 0.00 C ATOM 162 CE2 PHE A 11 11.120 4.049 -4.361 1.00 0.00 C ATOM 163 CZ PHE A 11 10.331 3.981 -3.206 1.00 0.00 C ATOM 0 H PHE A 11 15.147 4.168 -1.690 1.00 0.00 H new ATOM 0 HA PHE A 11 15.632 6.817 -2.268 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.460 7.615 -3.166 1.00 0.00 H new ATOM 0 HB3 PHE A 11 14.237 6.535 -4.306 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.027 6.208 -1.268 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.843 4.946 -5.291 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.051 4.712 -1.198 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.868 3.449 -5.223 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.471 3.328 -3.176 1.00 0.00 H new HETATM 173 N DBB A 12 14.137 5.173 -0.117 1.00 0.00 N HETATM 174 CA DBB A 12 13.533 5.144 1.207 1.00 0.00 C HETATM 175 C DBB A 12 13.414 3.701 1.684 1.00 0.00 C HETATM 176 O DBB A 12 12.441 3.331 2.341 1.00 0.00 O HETATM 177 CB DBB A 12 14.383 5.958 2.187 1.00 0.00 C HETATM 178 CG DBB A 12 15.863 5.644 1.961 1.00 0.00 C HETATM 0 HG3 DBB A 12 16.038 4.581 2.125 1.00 0.00 H new HETATM 0 HG2 DBB A 12 16.138 5.904 0.939 1.00 0.00 H new HETATM 0 HG1 DBB A 12 16.468 6.223 2.658 1.00 0.00 H new HETATM 0 HB2 DBB A 12 14.102 5.720 3.213 1.00 0.00 H new HETATM 0 HA DBB A 12 12.537 5.585 1.159 1.00 0.00 H new HETATM 0 H DBB A 12 14.406 4.302 -0.574 1.00 0.00 H new ATOM 185 N ILE A 13 14.402 2.887 1.324 1.00 0.00 N ATOM 186 CA ILE A 13 14.394 1.478 1.696 1.00 0.00 C ATOM 187 C ILE A 13 13.709 1.283 3.043 1.00 0.00 C ATOM 188 O ILE A 13 12.648 0.664 3.126 1.00 0.00 O ATOM 189 CB ILE A 13 15.828 0.955 1.771 1.00 0.00 C ATOM 190 CG1 ILE A 13 16.660 1.581 0.648 1.00 0.00 C ATOM 191 CG2 ILE A 13 15.825 -0.567 1.612 1.00 0.00 C ATOM 192 CD1 ILE A 13 17.333 2.855 1.162 1.00 0.00 C ATOM 0 H ILE A 13 15.213 3.178 0.778 1.00 0.00 H new ATOM 0 HA ILE A 13 13.841 0.923 0.938 1.00 0.00 H new ATOM 0 HB ILE A 13 16.260 1.220 2.736 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.413 0.874 0.301 1.00 0.00 H new ATOM 0 HG13 ILE A 13 16.023 1.812 -0.206 1.00 0.00 H new ATOM 0 HG21 ILE A 13 16.848 -0.940 1.665 1.00 0.00 H new ATOM 0 HG22 ILE A 13 15.233 -1.015 2.410 1.00 0.00 H new ATOM 0 HG23 ILE A 13 15.392 -0.831 0.647 1.00 0.00 H new ATOM 0 HD11 ILE A 13 17.925 3.301 0.363 1.00 0.00 H new ATOM 0 HD12 ILE A 13 16.571 3.563 1.488 1.00 0.00 H new ATOM 0 HD13 ILE A 13 17.983 2.610 2.002 1.00 0.00 H new ATOM 204 N ASN A 14 14.317 1.823 4.093 1.00 0.00 N ATOM 205 CA ASN A 14 13.753 1.706 5.432 1.00 0.00 C ATOM 206 C ASN A 14 12.416 2.427 5.514 1.00 0.00 C ATOM 207 O ASN A 14 11.479 1.928 6.128 1.00 0.00 O ATOM 208 CB ASN A 14 14.718 2.297 6.460 1.00 0.00 C ATOM 209 CG ASN A 14 14.107 2.220 7.855 1.00 0.00 C ATOM 210 OD1 ASN A 14 12.911 1.962 7.997 1.00 0.00 O ATOM 211 ND2 ASN A 14 14.860 2.429 8.900 1.00 0.00 N ATOM 0 H ASN A 14 15.194 2.342 4.044 1.00 0.00 H new ATOM 0 HA ASN A 14 13.597 0.649 5.648 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.663 1.754 6.438 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.940 3.334 6.208 1.00 0.00 H new ATOM 0 HD21 ASN A 14 14.458 2.379 9.836 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.850 2.643 8.781 1.00 0.00 H new ATOM 218 N VAL A 15 12.339 3.600 4.887 1.00 0.00 N ATOM 219 CA VAL A 15 11.110 4.385 4.892 1.00 0.00 C ATOM 220 C VAL A 15 11.405 5.833 4.504 1.00 0.00 C ATOM 221 O VAL A 15 11.744 6.657 5.354 1.00 0.00 O ATOM 222 CB VAL A 15 10.463 4.338 6.281 1.00 0.00 C ATOM 223 CG1 VAL A 15 9.792 5.679 6.586 1.00 0.00 C ATOM 224 CG2 VAL A 15 9.409 3.228 6.316 1.00 0.00 C ATOM 0 H VAL A 15 13.110 4.024 4.372 1.00 0.00 H new ATOM 0 HA VAL A 15 10.420 3.959 4.163 1.00 0.00 H new ATOM 0 HB VAL A 15 11.232 4.139 7.027 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.334 5.640 7.574 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.539 6.473 6.563 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.025 5.881 5.838 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.949 3.194 7.303 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.644 3.429 5.566 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.883 2.270 6.104 1.00 0.00 H new ATOM 234 N CYS A 16 11.264 6.138 3.221 1.00 0.00 N ATOM 235 CA CYS A 16 11.510 7.490 2.737 1.00 0.00 C ATOM 236 C CYS A 16 11.453 7.535 1.216 1.00 0.00 C ATOM 237 O CYS A 16 11.998 8.468 0.650 1.00 0.00 O ATOM 238 CB CYS A 16 12.881 7.973 3.220 1.00 0.00 C ATOM 239 SG CYS A 16 14.109 7.726 1.915 1.00 0.00 S ATOM 240 OXT CYS A 16 10.868 6.633 0.638 1.00 0.00 O ATOM 0 H CYS A 16 10.983 5.473 2.501 1.00 0.00 H new ATOM 0 HA CYS A 16 10.735 8.146 3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 16 12.831 9.028 3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.174 7.427 4.117 1.00 0.00 H new TER 245 CYS A 16