USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 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 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 NoAdj-H: A 12 DBB H : A 12 DBB N : A 11 PHE C :(H bumps) USER MOD Set 1.1: A 1 PHE N :NH3+ -176:sc= 0.039 (180deg=-0.016) USER MOD Set 1.2: A 14 ASN : amide:sc= 0.0121 K(o=0.051,f=-3.3!) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 9 ASN :FLIP amide:sc= -18.5! C(o=-21!,f=-19!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 13.025 -2.662 6.877 1.00 0.00 N ATOM 2 CA PHE A 1 11.679 -3.175 7.259 1.00 0.00 C ATOM 3 C PHE A 1 10.663 -2.767 6.197 1.00 0.00 C ATOM 4 O PHE A 1 9.526 -3.237 6.199 1.00 0.00 O ATOM 5 CB PHE A 1 11.280 -2.592 8.615 1.00 0.00 C ATOM 6 CG PHE A 1 12.258 -3.052 9.669 1.00 0.00 C ATOM 7 CD1 PHE A 1 13.351 -2.246 10.008 1.00 0.00 C ATOM 8 CD2 PHE A 1 12.072 -4.285 10.307 1.00 0.00 C ATOM 9 CE1 PHE A 1 14.259 -2.673 10.985 1.00 0.00 C ATOM 10 CE2 PHE A 1 12.980 -4.711 11.284 1.00 0.00 C ATOM 11 CZ PHE A 1 14.073 -3.905 11.623 1.00 0.00 C ATOM 0 H1 PHE A 1 13.731 -2.996 7.563 1.00 0.00 H new ATOM 0 H2 PHE A 1 13.273 -3.009 5.929 1.00 0.00 H new ATOM 0 H3 PHE A 1 13.012 -1.622 6.872 1.00 0.00 H new ATOM 0 HA PHE A 1 11.705 -4.262 7.331 1.00 0.00 H new ATOM 0 HB2 PHE A 1 11.268 -1.503 8.565 1.00 0.00 H new ATOM 0 HB3 PHE A 1 10.271 -2.910 8.877 1.00 0.00 H new ATOM 0 HD1 PHE A 1 13.494 -1.295 9.516 1.00 0.00 H new ATOM 0 HD2 PHE A 1 11.229 -4.907 10.045 1.00 0.00 H new ATOM 0 HE1 PHE A 1 15.103 -2.052 11.246 1.00 0.00 H new ATOM 0 HE2 PHE A 1 12.837 -5.662 11.776 1.00 0.00 H new ATOM 0 HZ PHE A 1 14.773 -4.234 12.377 1.00 0.00 H new ATOM 23 N PHE A 2 11.082 -1.888 5.292 1.00 0.00 N ATOM 24 CA PHE A 2 10.200 -1.424 4.227 1.00 0.00 C ATOM 25 C PHE A 2 10.691 -1.917 2.870 1.00 0.00 C ATOM 26 O PHE A 2 11.760 -1.522 2.406 1.00 0.00 O ATOM 27 CB PHE A 2 10.142 0.104 4.227 1.00 0.00 C ATOM 28 CG PHE A 2 9.302 0.578 3.066 1.00 0.00 C ATOM 29 CD1 PHE A 2 8.214 -0.189 2.631 1.00 0.00 C ATOM 30 CD2 PHE A 2 9.609 1.784 2.426 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.435 0.251 1.554 1.00 0.00 C ATOM 32 CE2 PHE A 2 8.830 2.224 1.349 1.00 0.00 C ATOM 33 CZ PHE A 2 7.742 1.457 0.914 1.00 0.00 C ATOM 0 H PHE A 2 12.019 -1.485 5.274 1.00 0.00 H new ATOM 0 HA PHE A 2 9.203 -1.826 4.406 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.719 0.462 5.165 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.148 0.516 4.153 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.976 -1.119 3.126 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.447 2.376 2.763 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.597 -0.341 1.217 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.068 3.154 0.854 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.140 1.796 0.084 1.00 0.00 H new ATOM 43 N CYS A 3 9.898 -2.777 2.238 1.00 0.00 N ATOM 44 CA CYS A 3 10.259 -3.313 0.933 1.00 0.00 C ATOM 45 C CYS A 3 9.116 -3.118 -0.060 1.00 0.00 C ATOM 46 O CYS A 3 7.971 -3.466 0.227 1.00 0.00 O ATOM 47 CB CYS A 3 10.577 -4.805 1.048 1.00 0.00 C ATOM 48 SG CYS A 3 12.295 -5.100 0.561 1.00 0.00 S ATOM 0 H CYS A 3 9.009 -3.115 2.606 1.00 0.00 H new ATOM 0 HA CYS A 3 11.139 -2.778 0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.415 -5.144 2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.904 -5.380 0.412 1.00 0.00 H new ATOM 53 N VAL A 4 9.430 -2.564 -1.228 1.00 0.00 N ATOM 54 CA VAL A 4 8.414 -2.335 -2.250 1.00 0.00 C ATOM 55 C VAL A 4 8.711 -3.163 -3.496 1.00 0.00 C ATOM 56 O VAL A 4 9.827 -3.140 -4.017 1.00 0.00 O ATOM 57 CB VAL A 4 8.371 -0.852 -2.621 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.857 -0.043 -1.430 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.780 -0.378 -2.987 1.00 0.00 C ATOM 0 H VAL A 4 10.371 -2.268 -1.489 1.00 0.00 H new ATOM 0 HA VAL A 4 7.447 -2.637 -1.848 1.00 0.00 H new ATOM 0 HB VAL A 4 7.705 -0.710 -3.472 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.826 1.014 -1.694 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.855 -0.380 -1.166 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.523 -0.185 -0.579 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.751 0.679 -3.252 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.445 -0.521 -2.135 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.149 -0.954 -3.835 1.00 0.00 H new ATOM 69 N GLN A 5 7.707 -3.894 -3.969 1.00 0.00 N ATOM 70 CA GLN A 5 7.872 -4.727 -5.155 1.00 0.00 C ATOM 71 C GLN A 5 9.256 -5.369 -5.169 1.00 0.00 C ATOM 72 O GLN A 5 10.143 -4.937 -5.905 1.00 0.00 O ATOM 73 CB GLN A 5 7.686 -3.882 -6.416 1.00 0.00 C ATOM 74 CG GLN A 5 8.118 -2.442 -6.135 1.00 0.00 C ATOM 75 CD GLN A 5 7.887 -1.578 -7.370 1.00 0.00 C ATOM 76 OE1 GLN A 5 7.717 -2.100 -8.472 1.00 0.00 O ATOM 77 NE2 GLN A 5 7.868 -0.279 -7.251 1.00 0.00 N ATOM 0 H GLN A 5 6.776 -3.927 -3.553 1.00 0.00 H new ATOM 0 HA GLN A 5 7.119 -5.514 -5.132 1.00 0.00 H new ATOM 0 HB2 GLN A 5 8.275 -4.296 -7.234 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.643 -3.905 -6.731 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.555 -2.043 -5.291 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.171 -2.417 -5.856 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.009 0.152 -6.337 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.712 0.306 -8.072 1.00 0.00 H new ATOM 86 N GLY A 6 9.433 -6.401 -4.350 1.00 0.00 N ATOM 87 CA GLY A 6 10.715 -7.093 -4.277 1.00 0.00 C ATOM 88 C GLY A 6 11.829 -6.134 -3.873 1.00 0.00 C ATOM 89 O GLY A 6 12.660 -5.750 -4.695 1.00 0.00 O ATOM 0 H GLY A 6 8.712 -6.774 -3.733 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.652 -7.908 -3.556 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.947 -7.540 -5.244 1.00 0.00 H new HETATM 93 N DBB A 7 11.837 -5.748 -2.601 1.00 0.00 N HETATM 94 CA DBB A 7 12.853 -4.830 -2.100 1.00 0.00 C HETATM 95 C DBB A 7 13.286 -3.861 -3.195 1.00 0.00 C HETATM 96 O DBB A 7 14.420 -3.913 -3.669 1.00 0.00 O HETATM 97 CB DBB A 7 12.303 -4.046 -0.911 1.00 0.00 C HETATM 98 CG DBB A 7 13.182 -2.819 -0.651 1.00 0.00 C HETATM 0 HG3 DBB A 7 14.200 -3.141 -0.432 1.00 0.00 H new HETATM 0 HG2 DBB A 7 13.186 -2.180 -1.534 1.00 0.00 H new HETATM 0 HG1 DBB A 7 12.787 -2.262 0.198 1.00 0.00 H new HETATM 0 HB3 DBB A 7 11.278 -3.735 -1.111 1.00 0.00 H new HETATM 0 HA DBB A 7 13.719 -5.412 -1.783 1.00 0.00 H new HETATM 0 H1 DBB A 7 11.445 -6.460 -1.985 1.00 0.00 H new ATOM 105 N ALA A 8 12.377 -2.973 -3.587 1.00 0.00 N ATOM 106 CA ALA A 8 12.679 -1.994 -4.624 1.00 0.00 C ATOM 107 C ALA A 8 12.560 -0.576 -4.074 1.00 0.00 C ATOM 108 O ALA A 8 12.255 0.362 -4.811 1.00 0.00 O ATOM 109 CB ALA A 8 11.720 -2.169 -5.802 1.00 0.00 C ATOM 0 H ALA A 8 11.433 -2.912 -3.205 1.00 0.00 H new ATOM 0 HA ALA A 8 13.703 -2.155 -4.962 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.952 -1.434 -6.573 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.828 -3.173 -6.213 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.695 -2.026 -5.461 1.00 0.00 H new ATOM 115 N ASN A 9 12.803 -0.427 -2.776 1.00 0.00 N ATOM 116 CA ASN A 9 12.720 0.881 -2.139 1.00 0.00 C ATOM 117 C ASN A 9 14.104 1.509 -2.021 1.00 0.00 C ATOM 118 O ASN A 9 14.636 1.656 -0.924 1.00 0.00 O ATOM 119 CB ASN A 9 12.096 0.748 -0.749 1.00 0.00 C ATOM 120 CG ASN A 9 11.975 2.119 -0.095 1.00 0.00 C ATOM 121 OD1 ASN A 9 11.926 2.211 1.205 1.00 0.00 O flip ATOM 122 ND2 ASN A 9 11.931 3.135 -0.786 1.00 0.00 N flip ATOM 0 H ASN A 9 13.057 -1.190 -2.149 1.00 0.00 H new ATOM 0 HA ASN A 9 12.094 1.525 -2.757 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.112 0.286 -0.827 1.00 0.00 H new ATOM 0 HB3 ASN A 9 12.708 0.093 -0.128 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.969 3.062 -1.803 1.00 0.00 H new ATOM 0 HD22 ASN A 9 11.856 4.051 -0.343 1.00 0.00 H new ATOM 129 N ARG A 10 14.679 1.883 -3.160 1.00 0.00 N ATOM 130 CA ARG A 10 15.997 2.506 -3.172 1.00 0.00 C ATOM 131 C ARG A 10 15.942 3.891 -2.536 1.00 0.00 C ATOM 132 O ARG A 10 16.858 4.294 -1.820 1.00 0.00 O ATOM 133 CB ARG A 10 16.510 2.617 -4.608 1.00 0.00 C ATOM 134 CG ARG A 10 16.922 1.233 -5.112 1.00 0.00 C ATOM 135 CD ARG A 10 15.674 0.432 -5.484 1.00 0.00 C ATOM 136 NE ARG A 10 16.051 -0.873 -6.014 1.00 0.00 N ATOM 137 CZ ARG A 10 16.218 -1.919 -5.211 1.00 0.00 C ATOM 138 NH1 ARG A 10 16.045 -1.789 -3.924 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 16.555 -3.077 -5.710 1.00 0.00 N ATOM 0 H ARG A 10 14.256 1.766 -4.081 1.00 0.00 H new ATOM 0 HA ARG A 10 16.678 1.882 -2.593 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.735 3.034 -5.251 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.360 3.299 -4.650 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.576 1.330 -5.978 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.488 0.708 -4.342 1.00 0.00 H new ATOM 0 HD2 ARG A 10 15.039 0.307 -4.607 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.090 0.978 -6.225 1.00 0.00 H new ATOM 0 HE ARG A 10 16.189 -0.985 -7.018 1.00 0.00 H new ATOM 0 HH11 ARG A 10 15.781 -0.884 -3.534 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.173 -2.592 -3.308 1.00 0.00 H new ATOM 0 HH21 ARG A 10 16.690 -3.179 -6.716 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.683 -3.880 -5.094 1.00 0.00 H new ATOM 153 N PHE A 11 14.863 4.619 -2.809 1.00 0.00 N ATOM 154 CA PHE A 11 14.701 5.958 -2.261 1.00 0.00 C ATOM 155 C PHE A 11 14.605 5.907 -0.748 1.00 0.00 C ATOM 156 O PHE A 11 15.375 6.566 -0.070 1.00 0.00 O ATOM 157 CB PHE A 11 13.442 6.609 -2.837 1.00 0.00 C ATOM 158 CG PHE A 11 12.257 5.701 -2.608 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.410 5.914 -1.514 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.007 4.643 -3.490 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.312 5.071 -1.304 1.00 0.00 C ATOM 162 CE2 PHE A 11 10.910 3.799 -3.281 1.00 0.00 C ATOM 163 CZ PHE A 11 10.063 4.013 -2.188 1.00 0.00 C ATOM 0 H PHE A 11 14.094 4.306 -3.402 1.00 0.00 H new ATOM 0 HA PHE A 11 15.573 6.552 -2.536 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.270 7.576 -2.363 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.571 6.795 -3.903 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.604 6.729 -0.832 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.662 4.478 -4.333 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.657 5.236 -0.461 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.718 2.984 -3.963 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.217 3.362 -2.026 1.00 0.00 H new HETATM 173 N DBB A 12 13.653 5.122 -0.239 1.00 0.00 N HETATM 174 CA DBB A 12 13.456 4.995 1.202 1.00 0.00 C HETATM 175 C DBB A 12 14.361 3.916 1.789 1.00 0.00 C HETATM 176 O DBB A 12 14.948 4.093 2.854 1.00 0.00 O HETATM 177 CB DBB A 12 13.718 6.339 1.891 1.00 0.00 C HETATM 178 CG DBB A 12 15.204 6.476 2.222 1.00 0.00 C HETATM 0 HG3 DBB A 12 15.504 5.667 2.888 1.00 0.00 H new HETATM 0 HG2 DBB A 12 15.788 6.425 1.303 1.00 0.00 H new HETATM 0 HG1 DBB A 12 15.381 7.434 2.711 1.00 0.00 H new HETATM 0 HB2 DBB A 12 13.126 6.411 2.803 1.00 0.00 H new HETATM 0 HA DBB A 12 12.422 4.700 1.378 1.00 0.00 H new ATOM 185 N ILE A 13 14.445 2.788 1.096 1.00 0.00 N ATOM 186 CA ILE A 13 15.258 1.672 1.561 1.00 0.00 C ATOM 187 C ILE A 13 14.959 1.376 3.029 1.00 0.00 C ATOM 188 O ILE A 13 15.674 0.611 3.676 1.00 0.00 O ATOM 189 CB ILE A 13 16.738 2.007 1.402 1.00 0.00 C ATOM 190 CG1 ILE A 13 17.034 2.303 -0.069 1.00 0.00 C ATOM 191 CG2 ILE A 13 17.580 0.813 1.858 1.00 0.00 C ATOM 192 CD1 ILE A 13 18.334 3.100 -0.177 1.00 0.00 C ATOM 0 H ILE A 13 13.962 2.622 0.213 1.00 0.00 H new ATOM 0 HA ILE A 13 15.018 0.793 0.963 1.00 0.00 H new ATOM 0 HB ILE A 13 16.983 2.879 2.008 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.119 1.371 -0.629 1.00 0.00 H new ATOM 0 HG13 ILE A 13 16.212 2.866 -0.510 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.638 1.050 1.745 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.366 0.595 2.904 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.336 -0.058 1.249 1.00 0.00 H new ATOM 0 HD11 ILE A 13 18.545 3.311 -1.225 1.00 0.00 H new ATOM 0 HD12 ILE A 13 18.232 4.038 0.369 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.153 2.520 0.248 1.00 0.00 H new ATOM 204 N ASN A 14 13.894 1.984 3.551 1.00 0.00 N ATOM 205 CA ASN A 14 13.514 1.778 4.942 1.00 0.00 C ATOM 206 C ASN A 14 12.346 2.686 5.317 1.00 0.00 C ATOM 207 O ASN A 14 11.442 2.283 6.048 1.00 0.00 O ATOM 208 CB ASN A 14 14.705 2.070 5.858 1.00 0.00 C ATOM 209 CG ASN A 14 14.470 1.451 7.231 1.00 0.00 C ATOM 210 OD1 ASN A 14 13.875 0.378 7.336 1.00 0.00 O ATOM 211 ND2 ASN A 14 14.907 2.065 8.297 1.00 0.00 N ATOM 0 H ASN A 14 13.285 2.618 3.034 1.00 0.00 H new ATOM 0 HA ASN A 14 13.207 0.739 5.066 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.618 1.668 5.420 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.845 3.147 5.954 1.00 0.00 H new ATOM 0 HD21 ASN A 14 14.756 1.656 9.219 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.400 2.954 8.208 1.00 0.00 H new ATOM 218 N VAL A 15 12.376 3.917 4.813 1.00 0.00 N ATOM 219 CA VAL A 15 11.315 4.875 5.102 1.00 0.00 C ATOM 220 C VAL A 15 11.683 6.259 4.578 1.00 0.00 C ATOM 221 O VAL A 15 12.453 6.985 5.207 1.00 0.00 O ATOM 222 CB VAL A 15 11.070 4.945 6.609 1.00 0.00 C ATOM 223 CG1 VAL A 15 12.393 5.204 7.330 1.00 0.00 C ATOM 224 CG2 VAL A 15 10.093 6.083 6.912 1.00 0.00 C ATOM 0 H VAL A 15 13.117 4.272 4.208 1.00 0.00 H new ATOM 0 HA VAL A 15 10.406 4.541 4.602 1.00 0.00 H new ATOM 0 HB VAL A 15 10.648 4.001 6.953 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.218 5.254 8.405 1.00 0.00 H new ATOM 0 HG12 VAL A 15 13.090 4.395 7.113 1.00 0.00 H new ATOM 0 HG13 VAL A 15 12.815 6.148 6.987 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.917 6.135 7.986 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.516 7.027 6.568 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.150 5.899 6.398 1.00 0.00 H new ATOM 234 N CYS A 16 11.133 6.616 3.421 1.00 0.00 N ATOM 235 CA CYS A 16 11.417 7.915 2.821 1.00 0.00 C ATOM 236 C CYS A 16 10.340 8.926 3.198 1.00 0.00 C ATOM 237 O CYS A 16 10.696 9.999 3.655 1.00 0.00 O ATOM 238 CB CYS A 16 11.487 7.783 1.300 1.00 0.00 C ATOM 239 SG CYS A 16 13.218 7.690 0.786 1.00 0.00 S ATOM 240 OXT CYS A 16 9.175 8.610 3.023 1.00 0.00 O ATOM 0 H CYS A 16 10.494 6.030 2.884 1.00 0.00 H new ATOM 0 HA CYS A 16 12.377 8.267 3.199 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.951 6.891 0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.001 8.636 0.827 1.00 0.00 H new TER 245 CYS A 16