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 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+ -163:sc= 1.29 (180deg=0.467) USER MOD Single : A 5 GLN : amide:sc= -0.0167 X(o=-0.017,f=-0.064) USER MOD Single : A 9 ASN : amide:sc= -14.4! C(o=-14!,f=-16!) USER MOD Single : A 14 ASN : amide:sc= -4.09! C(o=-4.1!,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 11.157 -4.773 7.372 1.00 0.00 N ATOM 2 CA PHE A 1 11.472 -3.337 7.123 1.00 0.00 C ATOM 3 C PHE A 1 10.631 -2.826 5.960 1.00 0.00 C ATOM 4 O PHE A 1 9.642 -3.452 5.576 1.00 0.00 O ATOM 5 CB PHE A 1 12.960 -3.194 6.800 1.00 0.00 C ATOM 6 CG PHE A 1 13.291 -4.012 5.576 1.00 0.00 C ATOM 7 CD1 PHE A 1 13.429 -3.386 4.332 1.00 0.00 C ATOM 8 CD2 PHE A 1 13.454 -5.398 5.684 1.00 0.00 C ATOM 9 CE1 PHE A 1 13.735 -4.148 3.197 1.00 0.00 C ATOM 10 CE2 PHE A 1 13.759 -6.159 4.550 1.00 0.00 C ATOM 11 CZ PHE A 1 13.899 -5.533 3.306 1.00 0.00 C ATOM 0 H1 PHE A 1 11.496 -5.044 8.317 1.00 0.00 H new ATOM 0 H2 PHE A 1 10.128 -4.917 7.319 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.626 -5.361 6.654 1.00 0.00 H new ATOM 0 HA PHE A 1 11.241 -2.749 8.012 1.00 0.00 H new ATOM 0 HB2 PHE A 1 13.206 -2.146 6.628 1.00 0.00 H new ATOM 0 HB3 PHE A 1 13.560 -3.528 7.646 1.00 0.00 H new ATOM 0 HD1 PHE A 1 13.300 -2.317 4.247 1.00 0.00 H new ATOM 0 HD2 PHE A 1 13.344 -5.881 6.644 1.00 0.00 H new ATOM 0 HE1 PHE A 1 13.844 -3.666 2.237 1.00 0.00 H new ATOM 0 HE2 PHE A 1 13.886 -7.228 4.635 1.00 0.00 H new ATOM 0 HZ PHE A 1 14.134 -6.119 2.430 1.00 0.00 H new ATOM 23 N PHE A 2 11.029 -1.687 5.405 1.00 0.00 N ATOM 24 CA PHE A 2 10.301 -1.102 4.288 1.00 0.00 C ATOM 25 C PHE A 2 10.808 -1.657 2.962 1.00 0.00 C ATOM 26 O PHE A 2 11.960 -1.441 2.588 1.00 0.00 O ATOM 27 CB PHE A 2 10.464 0.421 4.301 1.00 0.00 C ATOM 28 CG PHE A 2 9.806 1.012 3.076 1.00 0.00 C ATOM 29 CD1 PHE A 2 8.843 0.276 2.374 1.00 0.00 C ATOM 30 CD2 PHE A 2 10.157 2.296 2.643 1.00 0.00 C ATOM 31 CE1 PHE A 2 8.233 0.821 1.240 1.00 0.00 C ATOM 32 CE2 PHE A 2 9.545 2.842 1.508 1.00 0.00 C ATOM 33 CZ PHE A 2 8.584 2.106 0.808 1.00 0.00 C ATOM 0 H PHE A 2 11.845 -1.155 5.708 1.00 0.00 H new ATOM 0 HA PHE A 2 9.247 -1.358 4.394 1.00 0.00 H new ATOM 0 HB2 PHE A 2 10.016 0.837 5.203 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.522 0.683 4.320 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.571 -0.714 2.709 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.899 2.865 3.184 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.492 0.252 0.698 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.815 3.832 1.173 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.112 2.529 -0.067 1.00 0.00 H new ATOM 43 N CYS A 3 9.938 -2.368 2.254 1.00 0.00 N ATOM 44 CA CYS A 3 10.304 -2.948 0.968 1.00 0.00 C ATOM 45 C CYS A 3 9.185 -2.743 -0.047 1.00 0.00 C ATOM 46 O CYS A 3 8.016 -2.988 0.250 1.00 0.00 O ATOM 47 CB CYS A 3 10.587 -4.443 1.129 1.00 0.00 C ATOM 48 SG CYS A 3 12.341 -4.764 0.817 1.00 0.00 S ATOM 0 H CYS A 3 8.979 -2.556 2.547 1.00 0.00 H new ATOM 0 HA CYS A 3 11.203 -2.448 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.320 -4.768 2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 3 9.973 -5.017 0.435 1.00 0.00 H new ATOM 53 N VAL A 4 9.546 -2.297 -1.248 1.00 0.00 N ATOM 54 CA VAL A 4 8.557 -2.069 -2.294 1.00 0.00 C ATOM 55 C VAL A 4 8.851 -2.939 -3.511 1.00 0.00 C ATOM 56 O VAL A 4 9.965 -2.941 -4.031 1.00 0.00 O ATOM 57 CB VAL A 4 8.567 -0.595 -2.707 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.863 0.241 -1.636 1.00 0.00 C ATOM 59 CG2 VAL A 4 10.014 -0.117 -2.854 1.00 0.00 C ATOM 0 H VAL A 4 10.507 -2.088 -1.518 1.00 0.00 H new ATOM 0 HA VAL A 4 7.575 -2.333 -1.902 1.00 0.00 H new ATOM 0 HB VAL A 4 8.046 -0.481 -3.658 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.870 1.290 -1.930 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.833 -0.098 -1.528 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.384 0.127 -0.685 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.022 0.933 -3.148 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.533 -0.231 -1.903 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.518 -0.711 -3.616 1.00 0.00 H new ATOM 69 N GLN A 5 7.841 -3.675 -3.962 1.00 0.00 N ATOM 70 CA GLN A 5 7.996 -4.545 -5.122 1.00 0.00 C ATOM 71 C GLN A 5 9.223 -5.438 -4.958 1.00 0.00 C ATOM 72 O GLN A 5 10.135 -5.415 -5.784 1.00 0.00 O ATOM 73 CB GLN A 5 8.148 -3.699 -6.388 1.00 0.00 C ATOM 74 CG GLN A 5 7.166 -2.526 -6.339 1.00 0.00 C ATOM 75 CD GLN A 5 5.732 -3.043 -6.320 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.341 -3.819 -7.189 1.00 0.00 O ATOM 77 NE2 GLN A 5 4.922 -2.654 -5.373 1.00 0.00 N ATOM 0 H GLN A 5 6.911 -3.687 -3.544 1.00 0.00 H new ATOM 0 HA GLN A 5 7.109 -5.173 -5.206 1.00 0.00 H new ATOM 0 HB2 GLN A 5 9.170 -3.328 -6.470 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.958 -4.309 -7.271 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.354 -1.921 -5.452 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.316 -1.880 -7.204 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.250 -2.010 -4.654 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.961 -2.994 -5.352 1.00 0.00 H new ATOM 86 N GLY A 6 9.237 -6.224 -3.886 1.00 0.00 N ATOM 87 CA GLY A 6 10.357 -7.121 -3.624 1.00 0.00 C ATOM 88 C GLY A 6 11.633 -6.330 -3.356 1.00 0.00 C ATOM 89 O GLY A 6 12.572 -6.361 -4.151 1.00 0.00 O ATOM 0 H GLY A 6 8.492 -6.258 -3.190 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.129 -7.754 -2.766 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.506 -7.783 -4.477 1.00 0.00 H new HETATM 93 N DBB A 7 11.659 -5.620 -2.233 1.00 0.00 N HETATM 94 CA DBB A 7 12.823 -4.822 -1.871 1.00 0.00 C HETATM 95 C DBB A 7 13.329 -4.033 -3.075 1.00 0.00 C HETATM 96 O DBB A 7 14.464 -4.211 -3.514 1.00 0.00 O HETATM 97 CB DBB A 7 12.464 -3.856 -0.743 1.00 0.00 C HETATM 98 CG DBB A 7 13.547 -2.781 -0.623 1.00 0.00 C HETATM 0 HG3 DBB A 7 14.505 -3.253 -0.404 1.00 0.00 H new HETATM 0 HG2 DBB A 7 13.619 -2.231 -1.561 1.00 0.00 H new HETATM 0 HG1 DBB A 7 13.289 -2.093 0.182 1.00 0.00 H new HETATM 0 HB3 DBB A 7 11.498 -3.392 -0.941 1.00 0.00 H new HETATM 0 HA DBB A 7 13.611 -5.497 -1.535 1.00 0.00 H new HETATM 0 H1 DBB A 7 11.204 -6.205 -1.532 1.00 0.00 H new ATOM 105 N ALA A 8 12.478 -3.160 -3.606 1.00 0.00 N ATOM 106 CA ALA A 8 12.850 -2.347 -4.758 1.00 0.00 C ATOM 107 C ALA A 8 12.707 -0.863 -4.432 1.00 0.00 C ATOM 108 O ALA A 8 12.266 -0.075 -5.268 1.00 0.00 O ATOM 109 CB ALA A 8 11.965 -2.697 -5.955 1.00 0.00 C ATOM 0 H ALA A 8 11.532 -2.998 -3.259 1.00 0.00 H new ATOM 0 HA ALA A 8 13.891 -2.556 -5.006 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.251 -2.084 -6.810 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.091 -3.750 -6.205 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.922 -2.506 -5.704 1.00 0.00 H new ATOM 115 N ASN A 9 13.080 -0.492 -3.212 1.00 0.00 N ATOM 116 CA ASN A 9 12.981 0.899 -2.787 1.00 0.00 C ATOM 117 C ASN A 9 13.860 1.794 -3.654 1.00 0.00 C ATOM 118 O ASN A 9 13.405 2.342 -4.655 1.00 0.00 O ATOM 119 CB ASN A 9 13.407 1.028 -1.321 1.00 0.00 C ATOM 120 CG ASN A 9 12.796 2.283 -0.709 1.00 0.00 C ATOM 121 OD1 ASN A 9 12.724 3.324 -1.361 1.00 0.00 O ATOM 122 ND2 ASN A 9 12.348 2.247 0.517 1.00 0.00 N ATOM 0 H ASN A 9 13.450 -1.128 -2.506 1.00 0.00 H new ATOM 0 HA ASN A 9 11.944 1.217 -2.896 1.00 0.00 H new ATOM 0 HB2 ASN A 9 13.088 0.148 -0.762 1.00 0.00 H new ATOM 0 HB3 ASN A 9 14.494 1.072 -1.252 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.938 3.082 0.935 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.408 1.384 1.057 1.00 0.00 H new ATOM 129 N ARG A 10 15.125 1.930 -3.266 1.00 0.00 N ATOM 130 CA ARG A 10 16.059 2.760 -4.015 1.00 0.00 C ATOM 131 C ARG A 10 15.647 4.228 -3.939 1.00 0.00 C ATOM 132 O ARG A 10 15.815 4.980 -4.898 1.00 0.00 O ATOM 133 CB ARG A 10 16.097 2.315 -5.477 1.00 0.00 C ATOM 134 CG ARG A 10 16.851 0.988 -5.585 1.00 0.00 C ATOM 135 CD ARG A 10 15.948 -0.150 -5.107 1.00 0.00 C ATOM 136 NE ARG A 10 16.635 -1.430 -5.244 1.00 0.00 N ATOM 137 CZ ARG A 10 17.439 -1.884 -4.287 1.00 0.00 C ATOM 138 NH1 ARG A 10 17.627 -1.180 -3.204 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 18.042 -3.032 -4.433 1.00 0.00 N ATOM 0 H ARG A 10 15.523 1.479 -2.443 1.00 0.00 H new ATOM 0 HA ARG A 10 17.050 2.647 -3.576 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.083 2.202 -5.861 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.586 3.074 -6.087 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.158 0.815 -6.616 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.759 1.023 -4.984 1.00 0.00 H new ATOM 0 HD2 ARG A 10 15.668 0.011 -4.066 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.025 -0.160 -5.687 1.00 0.00 H new ATOM 0 HE ARG A 10 16.496 -1.986 -6.088 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.157 -0.282 -3.092 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.244 -1.528 -2.470 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.896 -3.580 -5.281 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.659 -3.381 -3.699 1.00 0.00 H new ATOM 153 N PHE A 11 15.107 4.626 -2.792 1.00 0.00 N ATOM 154 CA PHE A 11 14.676 6.006 -2.603 1.00 0.00 C ATOM 155 C PHE A 11 14.245 6.242 -1.161 1.00 0.00 C ATOM 156 O PHE A 11 14.070 7.381 -0.737 1.00 0.00 O ATOM 157 CB PHE A 11 13.505 6.322 -3.536 1.00 0.00 C ATOM 158 CG PHE A 11 12.340 5.422 -3.202 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.538 5.700 -2.090 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.058 4.314 -4.008 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.457 4.868 -1.780 1.00 0.00 C ATOM 162 CE2 PHE A 11 10.976 3.481 -3.700 1.00 0.00 C ATOM 163 CZ PHE A 11 10.175 3.756 -2.586 1.00 0.00 C ATOM 0 H PHE A 11 14.958 4.019 -1.986 1.00 0.00 H new ATOM 0 HA PHE A 11 15.517 6.660 -2.835 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.213 7.367 -3.430 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.804 6.178 -4.574 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.754 6.558 -1.470 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.675 4.101 -4.868 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.840 5.082 -0.920 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.759 2.626 -4.323 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.341 3.113 -2.347 1.00 0.00 H new HETATM 173 N DBB A 12 14.081 5.159 -0.412 1.00 0.00 N HETATM 174 CA DBB A 12 13.677 5.256 0.982 1.00 0.00 C HETATM 175 C DBB A 12 13.885 3.916 1.680 1.00 0.00 C HETATM 176 O DBB A 12 13.073 3.500 2.506 1.00 0.00 O HETATM 177 CB DBB A 12 14.493 6.335 1.699 1.00 0.00 C HETATM 178 CG DBB A 12 15.836 6.515 0.987 1.00 0.00 C HETATM 0 HG3 DBB A 12 16.385 5.574 1.003 1.00 0.00 H new HETATM 0 HG2 DBB A 12 15.663 6.817 -0.046 1.00 0.00 H new HETATM 0 HG1 DBB A 12 16.418 7.283 1.497 1.00 0.00 H new HETATM 0 HB2 DBB A 12 14.655 6.052 2.739 1.00 0.00 H new HETATM 0 HA DBB A 12 12.621 5.524 1.018 1.00 0.00 H new HETATM 0 H DBB A 12 14.440 4.278 -0.779 1.00 0.00 H new ATOM 185 N ILE A 13 14.971 3.248 1.324 1.00 0.00 N ATOM 186 CA ILE A 13 15.286 1.953 1.906 1.00 0.00 C ATOM 187 C ILE A 13 15.142 1.999 3.423 1.00 0.00 C ATOM 188 O ILE A 13 16.123 2.176 4.143 1.00 0.00 O ATOM 189 CB ILE A 13 16.720 1.555 1.546 1.00 0.00 C ATOM 190 CG1 ILE A 13 17.065 2.094 0.155 1.00 0.00 C ATOM 191 CG2 ILE A 13 16.840 0.029 1.541 1.00 0.00 C ATOM 192 CD1 ILE A 13 17.686 3.486 0.288 1.00 0.00 C ATOM 0 H ILE A 13 15.648 3.580 0.637 1.00 0.00 H new ATOM 0 HA ILE A 13 14.589 1.217 1.505 1.00 0.00 H new ATOM 0 HB ILE A 13 17.408 1.973 2.281 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.760 1.420 -0.346 1.00 0.00 H new ATOM 0 HG13 ILE A 13 16.167 2.142 -0.461 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.861 -0.255 1.285 1.00 0.00 H new ATOM 0 HG22 ILE A 13 16.593 -0.359 2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 13 16.152 -0.388 0.805 1.00 0.00 H new ATOM 0 HD11 ILE A 13 17.932 3.871 -0.702 1.00 0.00 H new ATOM 0 HD12 ILE A 13 16.976 4.157 0.772 1.00 0.00 H new ATOM 0 HD13 ILE A 13 18.593 3.424 0.889 1.00 0.00 H new ATOM 204 N ASN A 14 13.911 1.839 3.898 1.00 0.00 N ATOM 205 CA ASN A 14 13.643 1.863 5.332 1.00 0.00 C ATOM 206 C ASN A 14 12.223 2.346 5.605 1.00 0.00 C ATOM 207 O ASN A 14 11.465 1.692 6.322 1.00 0.00 O ATOM 208 CB ASN A 14 14.641 2.785 6.035 1.00 0.00 C ATOM 209 CG ASN A 14 15.813 1.970 6.572 1.00 0.00 C ATOM 210 OD1 ASN A 14 16.966 2.387 6.456 1.00 0.00 O ATOM 211 ND2 ASN A 14 15.587 0.826 7.157 1.00 0.00 N ATOM 0 H ASN A 14 13.087 1.692 3.315 1.00 0.00 H new ATOM 0 HA ASN A 14 13.750 0.849 5.718 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.002 3.542 5.339 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.149 3.312 6.852 1.00 0.00 H new ATOM 0 HD21 ASN A 14 16.366 0.276 7.519 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.632 0.482 7.252 1.00 0.00 H new ATOM 218 N VAL A 15 11.872 3.490 5.033 1.00 0.00 N ATOM 219 CA VAL A 15 10.540 4.053 5.223 1.00 0.00 C ATOM 220 C VAL A 15 10.403 5.374 4.473 1.00 0.00 C ATOM 221 O VAL A 15 9.296 5.882 4.288 1.00 0.00 O ATOM 222 CB VAL A 15 10.277 4.280 6.714 1.00 0.00 C ATOM 223 CG1 VAL A 15 9.593 3.046 7.307 1.00 0.00 C ATOM 224 CG2 VAL A 15 11.607 4.519 7.434 1.00 0.00 C ATOM 0 H VAL A 15 12.486 4.044 4.437 1.00 0.00 H new ATOM 0 HA VAL A 15 9.809 3.348 4.828 1.00 0.00 H new ATOM 0 HB VAL A 15 9.631 5.149 6.840 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.406 3.208 8.369 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.647 2.873 6.794 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.238 2.177 7.181 1.00 0.00 H new ATOM 0 HG21 VAL A 15 11.422 4.681 8.496 1.00 0.00 H new ATOM 0 HG22 VAL A 15 12.251 3.649 7.306 1.00 0.00 H new ATOM 0 HG23 VAL A 15 12.096 5.397 7.013 1.00 0.00 H new ATOM 234 N CYS A 16 11.533 5.927 4.049 1.00 0.00 N ATOM 235 CA CYS A 16 11.528 7.190 3.322 1.00 0.00 C ATOM 236 C CYS A 16 11.081 6.981 1.881 1.00 0.00 C ATOM 237 O CYS A 16 10.740 5.862 1.544 1.00 0.00 O ATOM 238 CB CYS A 16 12.927 7.815 3.351 1.00 0.00 C ATOM 239 SG CYS A 16 13.595 7.906 1.673 1.00 0.00 S ATOM 240 OXT CYS A 16 11.101 7.945 1.131 1.00 0.00 O ATOM 0 H CYS A 16 12.459 5.524 4.195 1.00 0.00 H new ATOM 0 HA CYS A 16 10.823 7.865 3.807 1.00 0.00 H new ATOM 0 HB2 CYS A 16 12.880 8.813 3.788 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.587 7.221 3.983 1.00 0.00 H new TER 245 CYS A 16