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+ 153:sc= 0.511 (180deg=0.105) USER MOD Single : A 5 GLN : amide:sc= -4.37! C(o=-4.4!,f=-4.2!) USER MOD Single : A 9 ASN : amide:sc= -16.2! C(o=-16!,f=-26!) USER MOD Single : A 14 ASN : amide:sc= -0.162 K(o=-0.16,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 10.450 -3.714 7.608 1.00 0.00 N ATOM 2 CA PHE A 1 10.722 -4.167 6.214 1.00 0.00 C ATOM 3 C PHE A 1 9.858 -3.371 5.239 1.00 0.00 C ATOM 4 O PHE A 1 8.845 -3.868 4.748 1.00 0.00 O ATOM 5 CB PHE A 1 10.403 -5.659 6.094 1.00 0.00 C ATOM 6 CG PHE A 1 11.392 -6.453 6.915 1.00 0.00 C ATOM 7 CD1 PHE A 1 11.058 -6.858 8.213 1.00 0.00 C ATOM 8 CD2 PHE A 1 12.642 -6.784 6.378 1.00 0.00 C ATOM 9 CE1 PHE A 1 11.975 -7.593 8.975 1.00 0.00 C ATOM 10 CE2 PHE A 1 13.558 -7.519 7.139 1.00 0.00 C ATOM 11 CZ PHE A 1 13.225 -7.924 8.437 1.00 0.00 C ATOM 0 H1 PHE A 1 10.646 -4.492 8.270 1.00 0.00 H new ATOM 0 H2 PHE A 1 11.061 -2.903 7.835 1.00 0.00 H new ATOM 0 H3 PHE A 1 9.453 -3.431 7.693 1.00 0.00 H new ATOM 0 HA PHE A 1 11.773 -4.003 5.975 1.00 0.00 H new ATOM 0 HB2 PHE A 1 9.388 -5.854 6.440 1.00 0.00 H new ATOM 0 HB3 PHE A 1 10.449 -5.969 5.050 1.00 0.00 H new ATOM 0 HD1 PHE A 1 10.093 -6.604 8.627 1.00 0.00 H new ATOM 0 HD2 PHE A 1 12.899 -6.472 5.377 1.00 0.00 H new ATOM 0 HE1 PHE A 1 11.718 -7.904 9.977 1.00 0.00 H new ATOM 0 HE2 PHE A 1 14.522 -7.774 6.725 1.00 0.00 H new ATOM 0 HZ PHE A 1 13.932 -8.492 9.024 1.00 0.00 H new ATOM 23 N PHE A 2 10.265 -2.136 4.960 1.00 0.00 N ATOM 24 CA PHE A 2 9.516 -1.291 4.038 1.00 0.00 C ATOM 25 C PHE A 2 9.465 -1.934 2.656 1.00 0.00 C ATOM 26 O PHE A 2 8.403 -2.019 2.041 1.00 0.00 O ATOM 27 CB PHE A 2 10.186 0.085 3.924 1.00 0.00 C ATOM 28 CG PHE A 2 9.396 0.980 2.989 1.00 0.00 C ATOM 29 CD1 PHE A 2 9.868 2.266 2.700 1.00 0.00 C ATOM 30 CD2 PHE A 2 8.197 0.533 2.416 1.00 0.00 C ATOM 31 CE1 PHE A 2 9.148 3.100 1.836 1.00 0.00 C ATOM 32 CE2 PHE A 2 7.477 1.367 1.553 1.00 0.00 C ATOM 33 CZ PHE A 2 7.954 2.649 1.261 1.00 0.00 C ATOM 0 H PHE A 2 11.100 -1.703 5.354 1.00 0.00 H new ATOM 0 HA PHE A 2 8.503 -1.175 4.423 1.00 0.00 H new ATOM 0 HB2 PHE A 2 10.254 0.547 4.909 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.205 -0.029 3.555 1.00 0.00 H new ATOM 0 HD1 PHE A 2 10.789 2.615 3.144 1.00 0.00 H new ATOM 0 HD2 PHE A 2 7.828 -0.457 2.641 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.514 4.091 1.613 1.00 0.00 H new ATOM 0 HE2 PHE A 2 6.554 1.021 1.113 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.401 3.291 0.592 1.00 0.00 H new ATOM 43 N CYS A 3 10.627 -2.377 2.178 1.00 0.00 N ATOM 44 CA CYS A 3 10.727 -2.997 0.859 1.00 0.00 C ATOM 45 C CYS A 3 9.369 -3.021 0.168 1.00 0.00 C ATOM 46 O CYS A 3 8.570 -3.936 0.376 1.00 0.00 O ATOM 47 CB CYS A 3 11.263 -4.428 0.972 1.00 0.00 C ATOM 48 SG CYS A 3 12.998 -4.486 0.453 1.00 0.00 S ATOM 0 H CYS A 3 11.511 -2.318 2.684 1.00 0.00 H new ATOM 0 HA CYS A 3 11.419 -2.401 0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 3 11.171 -4.779 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.667 -5.098 0.352 1.00 0.00 H new ATOM 53 N VAL A 4 9.106 -2.001 -0.640 1.00 0.00 N ATOM 54 CA VAL A 4 7.835 -1.906 -1.342 1.00 0.00 C ATOM 55 C VAL A 4 7.643 -3.092 -2.281 1.00 0.00 C ATOM 56 O VAL A 4 6.567 -3.688 -2.325 1.00 0.00 O ATOM 57 CB VAL A 4 7.781 -0.608 -2.150 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.850 0.590 -1.200 1.00 0.00 C ATOM 59 CG2 VAL A 4 8.969 -0.559 -3.114 1.00 0.00 C ATOM 0 H VAL A 4 9.752 -1.233 -0.824 1.00 0.00 H new ATOM 0 HA VAL A 4 7.036 -1.912 -0.600 1.00 0.00 H new ATOM 0 HB VAL A 4 6.849 -0.571 -2.715 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.811 1.514 -1.777 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.006 0.557 -0.511 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.782 0.553 -0.635 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.932 0.365 -3.690 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.899 -0.596 -2.547 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.923 -1.411 -3.792 1.00 0.00 H new ATOM 69 N GLN A 5 8.686 -3.428 -3.032 1.00 0.00 N ATOM 70 CA GLN A 5 8.600 -4.543 -3.968 1.00 0.00 C ATOM 71 C GLN A 5 9.929 -5.294 -4.041 1.00 0.00 C ATOM 72 O GLN A 5 10.924 -4.765 -4.538 1.00 0.00 O ATOM 73 CB GLN A 5 8.236 -4.012 -5.354 1.00 0.00 C ATOM 74 CG GLN A 5 7.042 -3.059 -5.239 1.00 0.00 C ATOM 75 CD GLN A 5 5.796 -3.827 -4.809 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.576 -4.955 -5.251 1.00 0.00 O ATOM 77 NE2 GLN A 5 4.957 -3.277 -3.974 1.00 0.00 N ATOM 0 H GLN A 5 9.588 -2.953 -3.013 1.00 0.00 H new ATOM 0 HA GLN A 5 7.832 -5.234 -3.620 1.00 0.00 H new ATOM 0 HB2 GLN A 5 9.089 -3.493 -5.791 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.991 -4.840 -6.020 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.262 -2.274 -4.516 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.864 -2.569 -6.197 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.140 -2.343 -3.608 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.118 -3.782 -3.687 1.00 0.00 H new ATOM 86 N GLY A 6 9.937 -6.529 -3.548 1.00 0.00 N ATOM 87 CA GLY A 6 11.150 -7.343 -3.568 1.00 0.00 C ATOM 88 C GLY A 6 12.382 -6.492 -3.274 1.00 0.00 C ATOM 89 O GLY A 6 13.502 -6.855 -3.631 1.00 0.00 O ATOM 0 H GLY A 6 9.125 -6.986 -3.133 1.00 0.00 H new ATOM 0 HA2 GLY A 6 11.070 -8.141 -2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.257 -7.820 -4.542 1.00 0.00 H new HETATM 93 N DBB A 7 12.159 -5.355 -2.623 1.00 0.00 N HETATM 94 CA DBB A 7 13.248 -4.446 -2.280 1.00 0.00 C HETATM 95 C DBB A 7 13.593 -3.553 -3.468 1.00 0.00 C HETATM 96 O DBB A 7 14.763 -3.374 -3.806 1.00 0.00 O HETATM 97 CB DBB A 7 12.825 -3.572 -1.100 1.00 0.00 C HETATM 98 CG DBB A 7 13.729 -2.341 -0.997 1.00 0.00 C HETATM 0 HG3 DBB A 7 14.761 -2.659 -0.851 1.00 0.00 H new HETATM 0 HG2 DBB A 7 13.655 -1.758 -1.915 1.00 0.00 H new HETATM 0 HG1 DBB A 7 13.415 -1.729 -0.152 1.00 0.00 H new HETATM 0 HB3 DBB A 7 11.788 -3.260 -1.224 1.00 0.00 H new HETATM 0 HA DBB A 7 14.126 -5.035 -2.014 1.00 0.00 H new ATOM 105 N ALA A 8 12.562 -2.994 -4.096 1.00 0.00 N ATOM 106 CA ALA A 8 12.757 -2.117 -5.246 1.00 0.00 C ATOM 107 C ALA A 8 12.733 -0.650 -4.818 1.00 0.00 C ATOM 108 O ALA A 8 12.939 0.248 -5.635 1.00 0.00 O ATOM 109 CB ALA A 8 11.657 -2.365 -6.279 1.00 0.00 C ATOM 0 H ALA A 8 11.587 -3.132 -3.829 1.00 0.00 H new ATOM 0 HA ALA A 8 13.730 -2.337 -5.686 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.807 -1.708 -7.135 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.694 -3.404 -6.608 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.685 -2.161 -5.831 1.00 0.00 H new ATOM 115 N ASN A 9 12.476 -0.416 -3.535 1.00 0.00 N ATOM 116 CA ASN A 9 12.419 0.946 -3.010 1.00 0.00 C ATOM 117 C ASN A 9 13.413 1.845 -3.740 1.00 0.00 C ATOM 118 O ASN A 9 13.050 2.534 -4.694 1.00 0.00 O ATOM 119 CB ASN A 9 12.732 0.935 -1.512 1.00 0.00 C ATOM 120 CG ASN A 9 12.555 2.333 -0.929 1.00 0.00 C ATOM 121 OD1 ASN A 9 12.925 3.320 -1.562 1.00 0.00 O ATOM 122 ND2 ASN A 9 12.005 2.473 0.246 1.00 0.00 N ATOM 0 H ASN A 9 12.305 -1.145 -2.843 1.00 0.00 H new ATOM 0 HA ASN A 9 11.415 1.339 -3.168 1.00 0.00 H new ATOM 0 HB2 ASN A 9 12.074 0.233 -1.000 1.00 0.00 H new ATOM 0 HB3 ASN A 9 13.753 0.591 -1.349 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.880 3.404 0.643 1.00 0.00 H new ATOM 0 HD22 ASN A 9 11.700 1.651 0.767 1.00 0.00 H new ATOM 129 N ARG A 10 14.666 1.829 -3.298 1.00 0.00 N ATOM 130 CA ARG A 10 15.697 2.643 -3.934 1.00 0.00 C ATOM 131 C ARG A 10 15.356 4.129 -3.830 1.00 0.00 C ATOM 132 O ARG A 10 15.370 4.854 -4.825 1.00 0.00 O ATOM 133 CB ARG A 10 15.821 2.243 -5.402 1.00 0.00 C ATOM 134 CG ARG A 10 16.753 1.036 -5.517 1.00 0.00 C ATOM 135 CD ARG A 10 16.145 -0.141 -4.754 1.00 0.00 C ATOM 136 NE ARG A 10 16.947 -1.342 -4.955 1.00 0.00 N ATOM 137 CZ ARG A 10 17.075 -2.257 -3.997 1.00 0.00 C ATOM 138 NH1 ARG A 10 16.486 -2.084 -2.844 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 17.786 -3.330 -4.211 1.00 0.00 N ATOM 0 H ARG A 10 14.991 1.268 -2.510 1.00 0.00 H new ATOM 0 HA ARG A 10 16.644 2.473 -3.423 1.00 0.00 H new ATOM 0 HB2 ARG A 10 14.840 2.000 -5.809 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.211 3.076 -5.987 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.897 0.771 -6.564 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.735 1.280 -5.112 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.091 0.095 -3.691 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.124 -0.316 -5.094 1.00 0.00 H new ATOM 0 HE ARG A 10 17.419 -1.484 -5.848 1.00 0.00 H new ATOM 0 HH11 ARG A 10 15.927 -1.247 -2.677 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.585 -2.786 -2.110 1.00 0.00 H new ATOM 0 HH21 ARG A 10 18.243 -3.467 -5.112 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.884 -4.031 -3.477 1.00 0.00 H new ATOM 153 N PHE A 11 15.049 4.572 -2.615 1.00 0.00 N ATOM 154 CA PHE A 11 14.703 5.972 -2.378 1.00 0.00 C ATOM 155 C PHE A 11 14.182 6.164 -0.955 1.00 0.00 C ATOM 156 O PHE A 11 13.722 7.247 -0.594 1.00 0.00 O ATOM 157 CB PHE A 11 13.626 6.417 -3.367 1.00 0.00 C ATOM 158 CG PHE A 11 12.413 5.537 -3.199 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.746 5.495 -1.968 1.00 0.00 C ATOM 160 CD2 PHE A 11 11.962 4.753 -4.267 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.630 4.669 -1.804 1.00 0.00 C ATOM 162 CE2 PHE A 11 10.844 3.928 -4.104 1.00 0.00 C ATOM 163 CZ PHE A 11 10.179 3.884 -2.873 1.00 0.00 C ATOM 0 H PHE A 11 15.032 3.985 -1.781 1.00 0.00 H new ATOM 0 HA PHE A 11 15.602 6.573 -2.514 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.362 7.460 -3.192 1.00 0.00 H new ATOM 0 HB3 PHE A 11 14.001 6.350 -4.388 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.094 6.101 -1.145 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.477 4.785 -5.216 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.116 4.636 -0.855 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.494 3.325 -4.928 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.318 3.245 -2.747 1.00 0.00 H new HETATM 173 N DBB A 12 14.244 5.102 -0.158 1.00 0.00 N HETATM 174 CA DBB A 12 13.766 5.151 1.217 1.00 0.00 C HETATM 175 C DBB A 12 13.625 3.739 1.760 1.00 0.00 C HETATM 176 O DBB A 12 12.597 3.377 2.331 1.00 0.00 O HETATM 177 CB DBB A 12 14.735 5.951 2.085 1.00 0.00 C HETATM 178 CG DBB A 12 16.174 5.585 1.720 1.00 0.00 C HETATM 0 HG3 DBB A 12 16.332 4.520 1.889 1.00 0.00 H new HETATM 0 HG2 DBB A 12 16.353 5.817 0.670 1.00 0.00 H new HETATM 0 HG1 DBB A 12 16.864 6.157 2.341 1.00 0.00 H new HETATM 0 HB2 DBB A 12 14.552 5.742 3.139 1.00 0.00 H new HETATM 0 HA DBB A 12 12.793 5.642 1.237 1.00 0.00 H new HETATM 0 H DBB A 12 14.428 4.202 -0.602 1.00 0.00 H new ATOM 185 N ILE A 13 14.663 2.941 1.562 1.00 0.00 N ATOM 186 CA ILE A 13 14.649 1.559 2.013 1.00 0.00 C ATOM 187 C ILE A 13 14.051 1.464 3.410 1.00 0.00 C ATOM 188 O ILE A 13 13.082 0.738 3.632 1.00 0.00 O ATOM 189 CB ILE A 13 16.075 1.005 2.015 1.00 0.00 C ATOM 190 CG1 ILE A 13 16.887 1.665 0.893 1.00 0.00 C ATOM 191 CG2 ILE A 13 16.032 -0.505 1.780 1.00 0.00 C ATOM 192 CD1 ILE A 13 16.037 1.769 -0.378 1.00 0.00 C ATOM 0 H ILE A 13 15.523 3.226 1.093 1.00 0.00 H new ATOM 0 HA ILE A 13 14.035 0.970 1.332 1.00 0.00 H new ATOM 0 HB ILE A 13 16.543 1.217 2.977 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.213 2.657 1.204 1.00 0.00 H new ATOM 0 HG13 ILE A 13 17.786 1.082 0.692 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.047 -0.902 1.781 1.00 0.00 H new ATOM 0 HG22 ILE A 13 15.455 -0.980 2.573 1.00 0.00 H new ATOM 0 HG23 ILE A 13 15.563 -0.710 0.818 1.00 0.00 H new ATOM 0 HD11 ILE A 13 16.621 2.239 -1.169 1.00 0.00 H new ATOM 0 HD12 ILE A 13 15.733 0.771 -0.695 1.00 0.00 H new ATOM 0 HD13 ILE A 13 15.151 2.371 -0.175 1.00 0.00 H new ATOM 204 N ASN A 14 14.622 2.209 4.345 1.00 0.00 N ATOM 205 CA ASN A 14 14.123 2.210 5.713 1.00 0.00 C ATOM 206 C ASN A 14 12.710 2.781 5.764 1.00 0.00 C ATOM 207 O ASN A 14 11.847 2.269 6.476 1.00 0.00 O ATOM 208 CB ASN A 14 15.049 3.039 6.603 1.00 0.00 C ATOM 209 CG ASN A 14 16.301 2.234 6.940 1.00 0.00 C ATOM 210 OD1 ASN A 14 16.317 1.015 6.775 1.00 0.00 O ATOM 211 ND2 ASN A 14 17.355 2.845 7.408 1.00 0.00 N ATOM 0 H ASN A 14 15.425 2.817 4.184 1.00 0.00 H new ATOM 0 HA ASN A 14 14.099 1.183 6.076 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.326 3.963 6.095 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.530 3.322 7.519 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.194 2.312 7.638 1.00 0.00 H new ATOM 0 HD22 ASN A 14 17.340 3.856 7.544 1.00 0.00 H new ATOM 218 N VAL A 15 12.487 3.845 4.999 1.00 0.00 N ATOM 219 CA VAL A 15 11.181 4.494 4.951 1.00 0.00 C ATOM 220 C VAL A 15 11.332 5.952 4.531 1.00 0.00 C ATOM 221 O VAL A 15 11.062 6.864 5.313 1.00 0.00 O ATOM 222 CB VAL A 15 10.511 4.427 6.324 1.00 0.00 C ATOM 223 CG1 VAL A 15 11.517 4.845 7.395 1.00 0.00 C ATOM 224 CG2 VAL A 15 9.315 5.380 6.353 1.00 0.00 C ATOM 0 H VAL A 15 13.194 4.276 4.404 1.00 0.00 H new ATOM 0 HA VAL A 15 10.562 3.973 4.221 1.00 0.00 H new ATOM 0 HB VAL A 15 10.171 3.410 6.516 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.044 4.799 8.376 1.00 0.00 H new ATOM 0 HG12 VAL A 15 12.373 4.171 7.373 1.00 0.00 H new ATOM 0 HG13 VAL A 15 11.852 5.864 7.201 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.836 5.333 7.331 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.656 6.398 6.164 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.599 5.089 5.584 1.00 0.00 H new ATOM 234 N CYS A 16 11.769 6.168 3.295 1.00 0.00 N ATOM 235 CA CYS A 16 11.955 7.525 2.794 1.00 0.00 C ATOM 236 C CYS A 16 11.768 7.582 1.281 1.00 0.00 C ATOM 237 O CYS A 16 11.097 6.710 0.753 1.00 0.00 O ATOM 238 CB CYS A 16 13.351 8.030 3.163 1.00 0.00 C ATOM 239 SG CYS A 16 14.492 7.720 1.793 1.00 0.00 S ATOM 240 OXT CYS A 16 12.297 8.496 0.673 1.00 0.00 O ATOM 0 H CYS A 16 11.999 5.431 2.629 1.00 0.00 H new ATOM 0 HA CYS A 16 11.203 8.164 3.256 1.00 0.00 H new ATOM 0 HB2 CYS A 16 13.316 9.096 3.386 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.704 7.528 4.064 1.00 0.00 H new TER 245 CYS A 16