USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, 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 NoAdj-H: A 12 DBB H : A 12 DBB N : A 11 PHE C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ -178:sc= -0.0768 (180deg=-0.112) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 9 ASN : amide:sc= -14.5! C(o=-14!,f=-25!) USER MOD Single : A 14 ASN : amide:sc= -6.56! C(o=-6.6!,f=-8!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 11.086 -2.868 6.709 1.00 0.00 N ATOM 2 CA PHE A 1 9.803 -3.504 6.297 1.00 0.00 C ATOM 3 C PHE A 1 9.129 -2.646 5.233 1.00 0.00 C ATOM 4 O PHE A 1 8.105 -3.030 4.668 1.00 0.00 O ATOM 5 CB PHE A 1 8.889 -3.637 7.517 1.00 0.00 C ATOM 6 CG PHE A 1 9.482 -4.632 8.486 1.00 0.00 C ATOM 7 CD1 PHE A 1 10.207 -4.182 9.595 1.00 0.00 C ATOM 8 CD2 PHE A 1 9.305 -6.005 8.275 1.00 0.00 C ATOM 9 CE1 PHE A 1 10.758 -5.104 10.493 1.00 0.00 C ATOM 10 CE2 PHE A 1 9.855 -6.927 9.173 1.00 0.00 C ATOM 11 CZ PHE A 1 10.581 -6.477 10.282 1.00 0.00 C ATOM 0 H1 PHE A 1 11.563 -3.470 7.410 1.00 0.00 H new ATOM 0 H2 PHE A 1 11.699 -2.753 5.877 1.00 0.00 H new ATOM 0 H3 PHE A 1 10.893 -1.936 7.128 1.00 0.00 H new ATOM 0 HA PHE A 1 9.999 -4.494 5.885 1.00 0.00 H new ATOM 0 HB2 PHE A 1 8.769 -2.668 8.002 1.00 0.00 H new ATOM 0 HB3 PHE A 1 7.896 -3.963 7.207 1.00 0.00 H new ATOM 0 HD1 PHE A 1 10.342 -3.123 9.758 1.00 0.00 H new ATOM 0 HD2 PHE A 1 8.744 -6.352 7.420 1.00 0.00 H new ATOM 0 HE1 PHE A 1 11.319 -4.757 11.348 1.00 0.00 H new ATOM 0 HE2 PHE A 1 9.719 -7.986 9.010 1.00 0.00 H new ATOM 0 HZ PHE A 1 11.005 -7.189 10.975 1.00 0.00 H new ATOM 23 N PHE A 2 9.713 -1.483 4.962 1.00 0.00 N ATOM 24 CA PHE A 2 9.161 -0.577 3.963 1.00 0.00 C ATOM 25 C PHE A 2 9.140 -1.240 2.591 1.00 0.00 C ATOM 26 O PHE A 2 8.146 -1.157 1.874 1.00 0.00 O ATOM 27 CB PHE A 2 9.995 0.704 3.899 1.00 0.00 C ATOM 28 CG PHE A 2 9.339 1.688 2.961 1.00 0.00 C ATOM 29 CD1 PHE A 2 8.571 2.740 3.472 1.00 0.00 C ATOM 30 CD2 PHE A 2 9.500 1.547 1.577 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.962 3.650 2.601 1.00 0.00 C ATOM 32 CE2 PHE A 2 8.891 2.457 0.705 1.00 0.00 C ATOM 33 CZ PHE A 2 8.124 3.511 1.217 1.00 0.00 C ATOM 0 H PHE A 2 10.562 -1.148 5.417 1.00 0.00 H new ATOM 0 HA PHE A 2 8.139 -0.331 4.251 1.00 0.00 H new ATOM 0 HB2 PHE A 2 10.087 1.140 4.894 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.004 0.476 3.556 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.448 2.850 4.539 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.094 0.736 1.182 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.367 4.460 2.996 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.013 2.346 -0.362 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.658 4.216 0.545 1.00 0.00 H new ATOM 43 N CYS A 3 10.246 -1.889 2.235 1.00 0.00 N ATOM 44 CA CYS A 3 10.357 -2.559 0.945 1.00 0.00 C ATOM 45 C CYS A 3 9.039 -2.521 0.180 1.00 0.00 C ATOM 46 O CYS A 3 8.095 -3.237 0.511 1.00 0.00 O ATOM 47 CB CYS A 3 10.776 -4.015 1.145 1.00 0.00 C ATOM 48 SG CYS A 3 12.582 -4.135 1.117 1.00 0.00 S ATOM 0 H CYS A 3 11.077 -1.964 2.822 1.00 0.00 H new ATOM 0 HA CYS A 3 11.111 -2.029 0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.391 -4.388 2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.348 -4.639 0.360 1.00 0.00 H new ATOM 53 N VAL A 4 8.988 -1.681 -0.846 1.00 0.00 N ATOM 54 CA VAL A 4 7.786 -1.553 -1.658 1.00 0.00 C ATOM 55 C VAL A 4 7.502 -2.856 -2.400 1.00 0.00 C ATOM 56 O VAL A 4 6.353 -3.285 -2.504 1.00 0.00 O ATOM 57 CB VAL A 4 7.953 -0.414 -2.664 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.891 0.926 -1.933 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.308 -0.549 -3.364 1.00 0.00 C ATOM 0 H VAL A 4 9.761 -1.081 -1.134 1.00 0.00 H new ATOM 0 HA VAL A 4 6.946 -1.332 -1.000 1.00 0.00 H new ATOM 0 HB VAL A 4 7.153 -0.462 -3.403 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.010 1.738 -2.651 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.928 1.023 -1.432 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.691 0.975 -1.194 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.429 0.262 -4.082 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.106 -0.501 -2.624 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.354 -1.505 -3.886 1.00 0.00 H new ATOM 69 N GLN A 5 8.557 -3.479 -2.916 1.00 0.00 N ATOM 70 CA GLN A 5 8.409 -4.731 -3.647 1.00 0.00 C ATOM 71 C GLN A 5 9.746 -5.462 -3.736 1.00 0.00 C ATOM 72 O GLN A 5 10.604 -5.108 -4.545 1.00 0.00 O ATOM 73 CB GLN A 5 7.883 -4.455 -5.057 1.00 0.00 C ATOM 74 CG GLN A 5 8.300 -3.049 -5.494 1.00 0.00 C ATOM 75 CD GLN A 5 7.768 -2.757 -6.891 1.00 0.00 C ATOM 76 OE1 GLN A 5 7.170 -3.628 -7.524 1.00 0.00 O ATOM 77 NE2 GLN A 5 7.949 -1.576 -7.415 1.00 0.00 N ATOM 0 H GLN A 5 9.516 -3.140 -2.842 1.00 0.00 H new ATOM 0 HA GLN A 5 7.698 -5.360 -3.111 1.00 0.00 H new ATOM 0 HB2 GLN A 5 8.276 -5.195 -5.754 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.797 -4.545 -5.075 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.917 -2.312 -4.789 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.387 -2.964 -5.485 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.444 -0.855 -6.890 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.595 -1.373 -8.350 1.00 0.00 H new ATOM 86 N GLY A 6 9.916 -6.480 -2.897 1.00 0.00 N ATOM 87 CA GLY A 6 11.153 -7.251 -2.893 1.00 0.00 C ATOM 88 C GLY A 6 12.359 -6.343 -2.685 1.00 0.00 C ATOM 89 O GLY A 6 13.390 -6.506 -3.338 1.00 0.00 O ATOM 0 H GLY A 6 9.220 -6.787 -2.218 1.00 0.00 H new ATOM 0 HA2 GLY A 6 11.116 -8.001 -2.102 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.255 -7.787 -3.836 1.00 0.00 H new HETATM 93 N DBB A 7 12.222 -5.382 -1.778 1.00 0.00 N HETATM 94 CA DBB A 7 13.307 -4.449 -1.496 1.00 0.00 C HETATM 95 C DBB A 7 13.784 -3.779 -2.781 1.00 0.00 C HETATM 96 O DBB A 7 14.858 -4.094 -3.294 1.00 0.00 O HETATM 97 CB DBB A 7 12.834 -3.384 -0.511 1.00 0.00 C HETATM 98 CG DBB A 7 13.889 -2.281 -0.400 1.00 0.00 C HETATM 0 HG3 DBB A 7 14.827 -2.709 -0.047 1.00 0.00 H new HETATM 0 HG2 DBB A 7 14.044 -1.826 -1.378 1.00 0.00 H new HETATM 0 HG1 DBB A 7 13.549 -1.522 0.304 1.00 0.00 H new HETATM 0 HB3 DBB A 7 11.886 -2.962 -0.844 1.00 0.00 H new HETATM 0 HA DBB A 7 14.136 -5.006 -1.060 1.00 0.00 H new ATOM 105 N ALA A 8 12.978 -2.857 -3.297 1.00 0.00 N ATOM 106 CA ALA A 8 13.326 -2.152 -4.526 1.00 0.00 C ATOM 107 C ALA A 8 13.002 -0.667 -4.404 1.00 0.00 C ATOM 108 O ALA A 8 12.608 -0.026 -5.378 1.00 0.00 O ATOM 109 CB ALA A 8 12.557 -2.749 -5.705 1.00 0.00 C ATOM 0 H ALA A 8 12.086 -2.582 -2.887 1.00 0.00 H new ATOM 0 HA ALA A 8 14.397 -2.264 -4.696 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.822 -2.217 -6.619 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.814 -3.803 -5.811 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.486 -2.653 -5.527 1.00 0.00 H new ATOM 115 N ASN A 9 13.166 -0.127 -3.201 1.00 0.00 N ATOM 116 CA ASN A 9 12.886 1.284 -2.962 1.00 0.00 C ATOM 117 C ASN A 9 14.181 2.074 -2.810 1.00 0.00 C ATOM 118 O ASN A 9 14.780 2.099 -1.738 1.00 0.00 O ATOM 119 CB ASN A 9 12.039 1.440 -1.698 1.00 0.00 C ATOM 120 CG ASN A 9 12.828 0.969 -0.482 1.00 0.00 C ATOM 121 OD1 ASN A 9 13.856 0.310 -0.626 1.00 0.00 O ATOM 122 ND2 ASN A 9 12.404 1.269 0.716 1.00 0.00 N ATOM 0 H ASN A 9 13.489 -0.641 -2.381 1.00 0.00 H new ATOM 0 HA ASN A 9 12.338 1.675 -3.819 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.748 2.483 -1.572 1.00 0.00 H new ATOM 0 HB3 ASN A 9 11.120 0.862 -1.792 1.00 0.00 H new ATOM 0 HD21 ASN A 9 12.926 0.957 1.535 1.00 0.00 H new ATOM 0 HD22 ASN A 9 11.551 1.816 0.833 1.00 0.00 H new ATOM 129 N ARG A 10 14.606 2.718 -3.891 1.00 0.00 N ATOM 130 CA ARG A 10 15.830 3.509 -3.866 1.00 0.00 C ATOM 131 C ARG A 10 15.667 4.710 -2.942 1.00 0.00 C ATOM 132 O ARG A 10 16.585 5.074 -2.212 1.00 0.00 O ATOM 133 CB ARG A 10 16.174 3.988 -5.276 1.00 0.00 C ATOM 134 CG ARG A 10 15.773 2.916 -6.291 1.00 0.00 C ATOM 135 CD ARG A 10 16.275 1.551 -5.819 1.00 0.00 C ATOM 136 NE ARG A 10 16.090 0.555 -6.867 1.00 0.00 N ATOM 137 CZ ARG A 10 16.924 0.479 -7.899 1.00 0.00 C ATOM 138 NH1 ARG A 10 17.929 1.306 -7.986 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 16.738 -0.421 -8.824 1.00 0.00 N ATOM 0 H ARG A 10 14.125 2.708 -4.790 1.00 0.00 H new ATOM 0 HA ARG A 10 16.640 2.882 -3.492 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.653 4.921 -5.492 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.242 4.194 -5.351 1.00 0.00 H new ATOM 0 HG2 ARG A 10 14.689 2.897 -6.406 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.193 3.151 -7.269 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.330 1.616 -5.552 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.737 1.248 -4.921 1.00 0.00 H new ATOM 0 HE ARG A 10 15.306 -0.095 -6.807 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.074 2.010 -7.262 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.570 1.249 -8.778 1.00 0.00 H new ATOM 0 HH21 ARG A 10 15.952 -1.067 -8.756 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.379 -0.479 -9.616 1.00 0.00 H new ATOM 153 N PHE A 11 14.489 5.322 -2.983 1.00 0.00 N ATOM 154 CA PHE A 11 14.215 6.480 -2.145 1.00 0.00 C ATOM 155 C PHE A 11 14.335 6.115 -0.677 1.00 0.00 C ATOM 156 O PHE A 11 15.067 6.765 0.049 1.00 0.00 O ATOM 157 CB PHE A 11 12.805 7.011 -2.425 1.00 0.00 C ATOM 158 CG PHE A 11 11.829 5.859 -2.459 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.111 5.515 -1.309 1.00 0.00 C ATOM 160 CD2 PHE A 11 11.649 5.129 -3.641 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.212 4.442 -1.338 1.00 0.00 C ATOM 162 CE2 PHE A 11 10.749 4.060 -3.673 1.00 0.00 C ATOM 163 CZ PHE A 11 10.032 3.714 -2.523 1.00 0.00 C ATOM 0 H PHE A 11 13.715 5.037 -3.583 1.00 0.00 H new ATOM 0 HA PHE A 11 14.947 7.253 -2.379 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.514 7.725 -1.654 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.788 7.544 -3.376 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.250 6.078 -0.398 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.206 5.392 -4.528 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.658 4.176 -0.450 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.607 3.501 -4.586 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.339 2.886 -2.548 1.00 0.00 H new HETATM 173 N DBB A 12 13.610 5.077 -0.258 1.00 0.00 N HETATM 174 CA DBB A 12 13.627 4.639 1.137 1.00 0.00 C HETATM 175 C DBB A 12 14.742 3.639 1.410 1.00 0.00 C HETATM 176 O DBB A 12 15.451 3.732 2.410 1.00 0.00 O HETATM 177 CB DBB A 12 13.759 5.848 2.069 1.00 0.00 C HETATM 178 CG DBB A 12 15.234 6.199 2.260 1.00 0.00 C HETATM 0 HG3 DBB A 12 15.757 5.349 2.698 1.00 0.00 H new HETATM 0 HG2 DBB A 12 15.679 6.440 1.294 1.00 0.00 H new HETATM 0 HG1 DBB A 12 15.320 7.059 2.924 1.00 0.00 H new HETATM 0 HB2 DBB A 12 13.301 5.627 3.033 1.00 0.00 H new HETATM 0 HA DBB A 12 12.681 4.133 1.332 1.00 0.00 H new ATOM 185 N ILE A 13 14.858 2.654 0.530 1.00 0.00 N ATOM 186 CA ILE A 13 15.855 1.609 0.698 1.00 0.00 C ATOM 187 C ILE A 13 15.670 0.911 2.044 1.00 0.00 C ATOM 188 O ILE A 13 16.500 0.103 2.458 1.00 0.00 O ATOM 189 CB ILE A 13 17.259 2.206 0.625 1.00 0.00 C ATOM 190 CG1 ILE A 13 17.324 3.207 -0.527 1.00 0.00 C ATOM 191 CG2 ILE A 13 18.275 1.088 0.391 1.00 0.00 C ATOM 192 CD1 ILE A 13 17.577 4.609 0.027 1.00 0.00 C ATOM 0 H ILE A 13 14.277 2.558 -0.303 1.00 0.00 H new ATOM 0 HA ILE A 13 15.730 0.881 -0.103 1.00 0.00 H new ATOM 0 HB ILE A 13 17.490 2.715 1.561 1.00 0.00 H new ATOM 0 HG12 ILE A 13 18.119 2.929 -1.219 1.00 0.00 H new ATOM 0 HG13 ILE A 13 16.391 3.190 -1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 13 19.278 1.513 0.339 1.00 0.00 H new ATOM 0 HG22 ILE A 13 18.226 0.374 1.213 1.00 0.00 H new ATOM 0 HG23 ILE A 13 18.047 0.579 -0.546 1.00 0.00 H new ATOM 0 HD11 ILE A 13 17.623 5.322 -0.796 1.00 0.00 H new ATOM 0 HD12 ILE A 13 16.767 4.885 0.702 1.00 0.00 H new ATOM 0 HD13 ILE A 13 18.522 4.620 0.571 1.00 0.00 H new ATOM 204 N ASN A 14 14.569 1.227 2.725 1.00 0.00 N ATOM 205 CA ASN A 14 14.284 0.623 4.024 1.00 0.00 C ATOM 206 C ASN A 14 13.244 1.447 4.779 1.00 0.00 C ATOM 207 O ASN A 14 12.657 0.979 5.753 1.00 0.00 O ATOM 208 CB ASN A 14 15.572 0.535 4.850 1.00 0.00 C ATOM 209 CG ASN A 14 15.363 1.165 6.223 1.00 0.00 C ATOM 210 OD1 ASN A 14 14.570 0.665 7.021 1.00 0.00 O ATOM 211 ND2 ASN A 14 16.019 2.246 6.542 1.00 0.00 N ATOM 0 H ASN A 14 13.866 1.892 2.402 1.00 0.00 H new ATOM 0 HA ASN A 14 13.888 -0.379 3.863 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.870 -0.507 4.962 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.382 1.044 4.328 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.876 2.679 7.454 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.676 2.658 5.879 1.00 0.00 H new ATOM 218 N VAL A 15 13.031 2.679 4.329 1.00 0.00 N ATOM 219 CA VAL A 15 12.068 3.561 4.973 1.00 0.00 C ATOM 220 C VAL A 15 11.413 4.473 3.947 1.00 0.00 C ATOM 221 O VAL A 15 10.791 3.994 3.000 1.00 0.00 O ATOM 222 CB VAL A 15 12.759 4.402 6.045 1.00 0.00 C ATOM 223 CG1 VAL A 15 13.231 3.495 7.180 1.00 0.00 C ATOM 224 CG2 VAL A 15 13.964 5.118 5.431 1.00 0.00 C ATOM 0 H VAL A 15 13.510 3.086 3.526 1.00 0.00 H new ATOM 0 HA VAL A 15 11.298 2.947 5.441 1.00 0.00 H new ATOM 0 HB VAL A 15 12.058 5.139 6.437 1.00 0.00 H new ATOM 0 HG11 VAL A 15 13.724 4.095 7.945 1.00 0.00 H new ATOM 0 HG12 VAL A 15 12.374 2.983 7.617 1.00 0.00 H new ATOM 0 HG13 VAL A 15 13.933 2.758 6.789 1.00 0.00 H new ATOM 0 HG21 VAL A 15 14.458 5.719 6.195 1.00 0.00 H new ATOM 0 HG22 VAL A 15 14.665 4.381 5.039 1.00 0.00 H new ATOM 0 HG23 VAL A 15 13.629 5.766 4.621 1.00 0.00 H new ATOM 234 N CYS A 16 11.558 5.785 4.142 1.00 0.00 N ATOM 235 CA CYS A 16 10.980 6.762 3.225 1.00 0.00 C ATOM 236 C CYS A 16 10.453 6.080 1.967 1.00 0.00 C ATOM 237 O CYS A 16 11.217 5.378 1.336 1.00 0.00 O ATOM 238 CB CYS A 16 12.033 7.802 2.841 1.00 0.00 C ATOM 239 SG CYS A 16 12.893 7.267 1.343 1.00 0.00 S ATOM 240 OXT CYS A 16 9.289 6.257 1.663 1.00 0.00 O ATOM 0 H CYS A 16 12.070 6.192 4.925 1.00 0.00 H new ATOM 0 HA CYS A 16 10.148 7.253 3.729 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.560 8.770 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.746 7.931 3.656 1.00 0.00 H new TER 245 CYS A 16