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 Set 1.1: A 1 PHE N :NH3+ 144:sc= -0.127 (180deg=-0.0356) USER MOD Set 1.2: A 14 ASN : amide:sc= -7.06! C(o=-7.2!,f=-3.9!) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 9 ASN : amide:sc= -9.55! C(o=-9.5!,f=-25!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 13.562 -2.162 7.042 1.00 0.00 N ATOM 2 CA PHE A 1 12.818 -3.387 6.630 1.00 0.00 C ATOM 3 C PHE A 1 11.592 -2.983 5.818 1.00 0.00 C ATOM 4 O PHE A 1 10.515 -3.558 5.977 1.00 0.00 O ATOM 5 CB PHE A 1 12.388 -4.164 7.876 1.00 0.00 C ATOM 6 CG PHE A 1 13.611 -4.669 8.604 1.00 0.00 C ATOM 7 CD1 PHE A 1 14.107 -3.966 9.708 1.00 0.00 C ATOM 8 CD2 PHE A 1 14.248 -5.839 8.174 1.00 0.00 C ATOM 9 CE1 PHE A 1 15.241 -4.434 10.384 1.00 0.00 C ATOM 10 CE2 PHE A 1 15.382 -6.306 8.849 1.00 0.00 C ATOM 11 CZ PHE A 1 15.879 -5.604 9.954 1.00 0.00 C ATOM 0 H1 PHE A 1 13.960 -2.301 7.993 1.00 0.00 H new ATOM 0 H2 PHE A 1 14.332 -1.980 6.367 1.00 0.00 H new ATOM 0 H3 PHE A 1 12.913 -1.349 7.054 1.00 0.00 H new ATOM 0 HA PHE A 1 13.460 -4.021 6.018 1.00 0.00 H new ATOM 0 HB2 PHE A 1 11.800 -3.522 8.533 1.00 0.00 H new ATOM 0 HB3 PHE A 1 11.749 -5.001 7.593 1.00 0.00 H new ATOM 0 HD1 PHE A 1 13.615 -3.063 10.039 1.00 0.00 H new ATOM 0 HD2 PHE A 1 13.865 -6.381 7.322 1.00 0.00 H new ATOM 0 HE1 PHE A 1 15.623 -3.893 11.237 1.00 0.00 H new ATOM 0 HE2 PHE A 1 15.874 -7.208 8.517 1.00 0.00 H new ATOM 0 HZ PHE A 1 16.754 -5.965 10.474 1.00 0.00 H new ATOM 23 N PHE A 2 11.763 -1.992 4.950 1.00 0.00 N ATOM 24 CA PHE A 2 10.660 -1.521 4.119 1.00 0.00 C ATOM 25 C PHE A 2 10.876 -1.917 2.665 1.00 0.00 C ATOM 26 O PHE A 2 11.883 -1.556 2.056 1.00 0.00 O ATOM 27 CB PHE A 2 10.546 0.000 4.213 1.00 0.00 C ATOM 28 CG PHE A 2 9.599 0.506 3.154 1.00 0.00 C ATOM 29 CD1 PHE A 2 8.401 -0.171 2.901 1.00 0.00 C ATOM 30 CD2 PHE A 2 9.920 1.658 2.425 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.523 0.303 1.918 1.00 0.00 C ATOM 32 CE2 PHE A 2 9.043 2.132 1.443 1.00 0.00 C ATOM 33 CZ PHE A 2 7.843 1.456 1.190 1.00 0.00 C ATOM 0 H PHE A 2 12.646 -1.503 4.804 1.00 0.00 H new ATOM 0 HA PHE A 2 9.741 -1.982 4.481 1.00 0.00 H new ATOM 0 HB2 PHE A 2 10.188 0.287 5.202 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.528 0.456 4.085 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.153 -1.059 3.464 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.845 2.181 2.621 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.599 -0.221 1.721 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.292 3.019 0.880 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.165 1.823 0.434 1.00 0.00 H new ATOM 43 N CYS A 3 9.922 -2.655 2.110 1.00 0.00 N ATOM 44 CA CYS A 3 10.021 -3.081 0.722 1.00 0.00 C ATOM 45 C CYS A 3 8.696 -2.883 0.002 1.00 0.00 C ATOM 46 O CYS A 3 7.728 -3.606 0.243 1.00 0.00 O ATOM 47 CB CYS A 3 10.430 -4.550 0.644 1.00 0.00 C ATOM 48 SG CYS A 3 12.228 -4.666 0.462 1.00 0.00 S ATOM 0 H CYS A 3 9.080 -2.967 2.594 1.00 0.00 H new ATOM 0 HA CYS A 3 10.782 -2.470 0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.110 -5.076 1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.936 -5.032 -0.200 1.00 0.00 H new ATOM 53 N VAL A 4 8.661 -1.900 -0.885 1.00 0.00 N ATOM 54 CA VAL A 4 7.456 -1.606 -1.643 1.00 0.00 C ATOM 55 C VAL A 4 7.091 -2.766 -2.566 1.00 0.00 C ATOM 56 O VAL A 4 5.919 -3.117 -2.696 1.00 0.00 O ATOM 57 CB VAL A 4 7.664 -0.333 -2.459 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.422 0.881 -1.564 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.103 -0.295 -2.975 1.00 0.00 C ATOM 0 H VAL A 4 9.453 -1.293 -1.097 1.00 0.00 H new ATOM 0 HA VAL A 4 6.633 -1.461 -0.943 1.00 0.00 H new ATOM 0 HB VAL A 4 6.970 -0.317 -3.300 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.569 1.794 -2.141 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.401 0.854 -1.182 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.123 0.863 -0.729 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.256 0.613 -3.559 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.793 -0.305 -2.131 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.287 -1.166 -3.604 1.00 0.00 H new ATOM 69 N GLN A 5 8.096 -3.357 -3.206 1.00 0.00 N ATOM 70 CA GLN A 5 7.848 -4.475 -4.112 1.00 0.00 C ATOM 71 C GLN A 5 9.150 -5.180 -4.481 1.00 0.00 C ATOM 72 O GLN A 5 9.874 -4.740 -5.375 1.00 0.00 O ATOM 73 CB GLN A 5 7.162 -3.969 -5.383 1.00 0.00 C ATOM 74 CG GLN A 5 7.585 -2.523 -5.651 1.00 0.00 C ATOM 75 CD GLN A 5 6.907 -2.009 -6.918 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.939 -2.604 -7.390 1.00 0.00 O ATOM 77 NE2 GLN A 5 7.360 -0.932 -7.497 1.00 0.00 N ATOM 0 H GLN A 5 9.075 -3.086 -3.117 1.00 0.00 H new ATOM 0 HA GLN A 5 7.201 -5.189 -3.603 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.431 -4.600 -6.230 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.079 -4.028 -5.272 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.316 -1.893 -4.803 1.00 0.00 H new ATOM 0 HG3 GLN A 5 8.668 -2.466 -5.759 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.163 -0.441 -7.104 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.912 -0.581 -8.343 1.00 0.00 H new ATOM 86 N GLY A 6 9.439 -6.281 -3.793 1.00 0.00 N ATOM 87 CA GLY A 6 10.653 -7.044 -4.064 1.00 0.00 C ATOM 88 C GLY A 6 11.893 -6.264 -3.643 1.00 0.00 C ATOM 89 O GLY A 6 12.979 -6.466 -4.186 1.00 0.00 O ATOM 0 H GLY A 6 8.854 -6.662 -3.049 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.617 -7.993 -3.530 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.710 -7.279 -5.127 1.00 0.00 H new HETATM 93 N DBB A 7 11.722 -5.368 -2.679 1.00 0.00 N HETATM 94 CA DBB A 7 12.834 -4.557 -2.199 1.00 0.00 C HETATM 95 C DBB A 7 13.371 -3.684 -3.327 1.00 0.00 C HETATM 96 O DBB A 7 14.580 -3.605 -3.547 1.00 0.00 O HETATM 97 CB DBB A 7 12.369 -3.672 -1.045 1.00 0.00 C HETATM 98 CG DBB A 7 13.379 -2.541 -0.831 1.00 0.00 C HETATM 0 HG3 DBB A 7 14.355 -2.965 -0.594 1.00 0.00 H new HETATM 0 HG2 DBB A 7 13.454 -1.944 -1.740 1.00 0.00 H new HETATM 0 HG1 DBB A 7 13.048 -1.909 -0.007 1.00 0.00 H new HETATM 0 HB3 DBB A 7 11.384 -3.258 -1.263 1.00 0.00 H new HETATM 0 HA DBB A 7 13.627 -5.218 -1.851 1.00 0.00 H new ATOM 105 N ALA A 8 12.458 -3.034 -4.039 1.00 0.00 N ATOM 106 CA ALA A 8 12.835 -2.169 -5.150 1.00 0.00 C ATOM 107 C ALA A 8 13.070 -0.740 -4.670 1.00 0.00 C ATOM 108 O ALA A 8 13.316 0.160 -5.472 1.00 0.00 O ATOM 109 CB ALA A 8 11.732 -2.176 -6.209 1.00 0.00 C ATOM 0 H ALA A 8 11.454 -3.089 -3.867 1.00 0.00 H new ATOM 0 HA ALA A 8 13.761 -2.549 -5.581 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.019 -1.528 -7.037 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.587 -3.192 -6.577 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.803 -1.813 -5.769 1.00 0.00 H new ATOM 115 N ASN A 9 12.983 -0.534 -3.359 1.00 0.00 N ATOM 116 CA ASN A 9 13.179 0.798 -2.794 1.00 0.00 C ATOM 117 C ASN A 9 14.665 1.087 -2.598 1.00 0.00 C ATOM 118 O ASN A 9 15.284 0.605 -1.649 1.00 0.00 O ATOM 119 CB ASN A 9 12.454 0.902 -1.451 1.00 0.00 C ATOM 120 CG ASN A 9 12.504 2.337 -0.937 1.00 0.00 C ATOM 121 OD1 ASN A 9 13.276 3.153 -1.443 1.00 0.00 O ATOM 122 ND2 ASN A 9 11.724 2.696 0.047 1.00 0.00 N ATOM 0 H ASN A 9 12.781 -1.263 -2.675 1.00 0.00 H new ATOM 0 HA ASN A 9 12.770 1.532 -3.488 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.418 0.584 -1.563 1.00 0.00 H new ATOM 0 HB3 ASN A 9 12.917 0.232 -0.726 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.753 3.653 0.398 1.00 0.00 H new ATOM 0 HD22 ASN A 9 11.085 2.019 0.465 1.00 0.00 H new ATOM 129 N ARG A 10 15.227 1.884 -3.502 1.00 0.00 N ATOM 130 CA ARG A 10 16.640 2.245 -3.428 1.00 0.00 C ATOM 131 C ARG A 10 16.800 3.638 -2.827 1.00 0.00 C ATOM 132 O ARG A 10 17.899 4.191 -2.795 1.00 0.00 O ATOM 133 CB ARG A 10 17.255 2.216 -4.827 1.00 0.00 C ATOM 134 CG ARG A 10 17.786 0.813 -5.122 1.00 0.00 C ATOM 135 CD ARG A 10 16.644 -0.198 -5.017 1.00 0.00 C ATOM 136 NE ARG A 10 16.937 -1.377 -5.823 1.00 0.00 N ATOM 137 CZ ARG A 10 17.600 -2.410 -5.314 1.00 0.00 C ATOM 138 NH1 ARG A 10 18.005 -2.379 -4.075 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 17.847 -3.454 -6.055 1.00 0.00 N ATOM 0 H ARG A 10 14.728 2.292 -4.293 1.00 0.00 H new ATOM 0 HA ARG A 10 17.153 1.524 -2.791 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.509 2.497 -5.570 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.063 2.944 -4.896 1.00 0.00 H new ATOM 0 HG2 ARG A 10 18.224 0.781 -6.120 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.578 0.557 -4.418 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.500 -0.487 -3.976 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.713 0.258 -5.353 1.00 0.00 H new ATOM 0 HE ARG A 10 16.628 -1.409 -6.794 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.813 -1.562 -3.496 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.514 -3.172 -3.685 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.531 -3.477 -7.025 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.356 -4.247 -5.665 1.00 0.00 H new ATOM 153 N PHE A 11 15.692 4.197 -2.355 1.00 0.00 N ATOM 154 CA PHE A 11 15.706 5.526 -1.755 1.00 0.00 C ATOM 155 C PHE A 11 15.351 5.436 -0.270 1.00 0.00 C ATOM 156 O PHE A 11 16.229 5.530 0.585 1.00 0.00 O ATOM 157 CB PHE A 11 14.721 6.455 -2.492 1.00 0.00 C ATOM 158 CG PHE A 11 13.414 5.733 -2.733 1.00 0.00 C ATOM 159 CD1 PHE A 11 12.246 6.163 -2.088 1.00 0.00 C ATOM 160 CD2 PHE A 11 13.376 4.617 -3.576 1.00 0.00 C ATOM 161 CE1 PHE A 11 11.047 5.470 -2.281 1.00 0.00 C ATOM 162 CE2 PHE A 11 12.174 3.930 -3.775 1.00 0.00 C ATOM 163 CZ PHE A 11 11.011 4.353 -3.124 1.00 0.00 C ATOM 0 H PHE A 11 14.774 3.752 -2.376 1.00 0.00 H new ATOM 0 HA PHE A 11 16.708 5.944 -1.848 1.00 0.00 H new ATOM 0 HB2 PHE A 11 14.546 7.355 -1.902 1.00 0.00 H new ATOM 0 HB3 PHE A 11 15.150 6.775 -3.442 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.272 7.029 -1.443 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.276 4.286 -4.073 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.148 5.797 -1.779 1.00 0.00 H new ATOM 0 HE2 PHE A 11 12.144 3.073 -4.431 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.085 3.818 -3.272 1.00 0.00 H new HETATM 173 N DBB A 12 14.065 5.223 0.018 1.00 0.00 N HETATM 174 CA DBB A 12 13.578 5.092 1.388 1.00 0.00 C HETATM 175 C DBB A 12 14.308 3.966 2.097 1.00 0.00 C HETATM 176 O DBB A 12 14.810 4.122 3.210 1.00 0.00 O HETATM 177 CB DBB A 12 13.709 6.413 2.160 1.00 0.00 C HETATM 178 CG DBB A 12 15.178 6.746 2.419 1.00 0.00 C HETATM 0 HG3 DBB A 12 15.634 5.949 3.007 1.00 0.00 H new HETATM 0 HG2 DBB A 12 15.703 6.841 1.468 1.00 0.00 H new HETATM 0 HG1 DBB A 12 15.247 7.686 2.967 1.00 0.00 H new HETATM 0 HB2 DBB A 12 13.175 6.340 3.108 1.00 0.00 H new HETATM 0 HA DBB A 12 12.517 4.847 1.351 1.00 0.00 H new ATOM 185 N ILE A 13 14.339 2.819 1.430 1.00 0.00 N ATOM 186 CA ILE A 13 14.985 1.637 1.969 1.00 0.00 C ATOM 187 C ILE A 13 14.561 1.414 3.418 1.00 0.00 C ATOM 188 O ILE A 13 15.172 0.628 4.141 1.00 0.00 O ATOM 189 CB ILE A 13 16.504 1.791 1.890 1.00 0.00 C ATOM 190 CG1 ILE A 13 16.882 2.412 0.542 1.00 0.00 C ATOM 191 CG2 ILE A 13 17.166 0.418 2.017 1.00 0.00 C ATOM 192 CD1 ILE A 13 17.829 3.591 0.771 1.00 0.00 C ATOM 0 H ILE A 13 13.920 2.686 0.509 1.00 0.00 H new ATOM 0 HA ILE A 13 14.681 0.773 1.378 1.00 0.00 H new ATOM 0 HB ILE A 13 16.845 2.435 2.700 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.360 1.666 -0.093 1.00 0.00 H new ATOM 0 HG13 ILE A 13 15.986 2.748 0.020 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.249 0.530 1.960 1.00 0.00 H new ATOM 0 HG22 ILE A 13 16.897 -0.029 2.974 1.00 0.00 H new ATOM 0 HG23 ILE A 13 16.825 -0.227 1.207 1.00 0.00 H new ATOM 0 HD11 ILE A 13 18.098 4.033 -0.188 1.00 0.00 H new ATOM 0 HD12 ILE A 13 17.335 4.340 1.390 1.00 0.00 H new ATOM 0 HD13 ILE A 13 18.730 3.241 1.275 1.00 0.00 H new ATOM 204 N ASN A 14 13.507 2.114 3.831 1.00 0.00 N ATOM 205 CA ASN A 14 12.997 1.993 5.191 1.00 0.00 C ATOM 206 C ASN A 14 11.641 2.681 5.312 1.00 0.00 C ATOM 207 O ASN A 14 10.768 2.227 6.051 1.00 0.00 O ATOM 208 CB ASN A 14 13.980 2.624 6.180 1.00 0.00 C ATOM 209 CG ASN A 14 15.150 1.679 6.434 1.00 0.00 C ATOM 210 OD1 ASN A 14 16.283 2.127 6.610 1.00 0.00 O ATOM 211 ND2 ASN A 14 14.941 0.392 6.471 1.00 0.00 N ATOM 0 H ASN A 14 12.992 2.769 3.243 1.00 0.00 H new ATOM 0 HA ASN A 14 12.882 0.934 5.423 1.00 0.00 H new ATOM 0 HB2 ASN A 14 14.347 3.571 5.785 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.472 2.846 7.118 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.717 -0.246 6.646 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.001 0.024 6.325 1.00 0.00 H new ATOM 218 N VAL A 15 11.473 3.778 4.579 1.00 0.00 N ATOM 219 CA VAL A 15 10.219 4.521 4.613 1.00 0.00 C ATOM 220 C VAL A 15 10.126 5.494 3.437 1.00 0.00 C ATOM 221 O VAL A 15 9.580 5.158 2.386 1.00 0.00 O ATOM 222 CB VAL A 15 10.104 5.290 5.932 1.00 0.00 C ATOM 223 CG1 VAL A 15 11.479 5.827 6.335 1.00 0.00 C ATOM 224 CG2 VAL A 15 9.131 6.460 5.760 1.00 0.00 C ATOM 0 H VAL A 15 12.183 4.169 3.960 1.00 0.00 H new ATOM 0 HA VAL A 15 9.398 3.808 4.535 1.00 0.00 H new ATOM 0 HB VAL A 15 9.734 4.620 6.708 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.395 6.374 7.274 1.00 0.00 H new ATOM 0 HG12 VAL A 15 12.172 4.995 6.460 1.00 0.00 H new ATOM 0 HG13 VAL A 15 11.851 6.495 5.558 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.050 7.007 6.699 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.500 7.128 4.982 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.150 6.079 5.476 1.00 0.00 H new ATOM 234 N CYS A 16 10.655 6.700 3.627 1.00 0.00 N ATOM 235 CA CYS A 16 10.620 7.717 2.582 1.00 0.00 C ATOM 236 C CYS A 16 9.183 8.145 2.303 1.00 0.00 C ATOM 237 O CYS A 16 8.293 7.614 2.947 1.00 0.00 O ATOM 238 CB CYS A 16 11.250 7.181 1.298 1.00 0.00 C ATOM 239 SG CYS A 16 12.967 7.746 1.187 1.00 0.00 S ATOM 240 OXT CYS A 16 8.994 8.996 1.449 1.00 0.00 O ATOM 0 H CYS A 16 11.111 6.995 4.491 1.00 0.00 H new ATOM 0 HA CYS A 16 11.189 8.580 2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.213 6.092 1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.686 7.526 0.432 1.00 0.00 H new TER 245 CYS A 16