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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc=-0.00822 X(o=-0.0082,f=-0.12) USER MOD Single : A 9 ASN :FLIP amide:sc= -13.6! C(o=-15!,f=-14!) USER MOD Single : A 14 ASN : amide:sc= -5.4! C(o=-5.4!,f=-20!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 12.102 -2.227 8.392 1.00 0.00 N ATOM 2 CA PHE A 1 11.998 -3.165 7.239 1.00 0.00 C ATOM 3 C PHE A 1 10.842 -2.740 6.341 1.00 0.00 C ATOM 4 O PHE A 1 9.695 -3.131 6.562 1.00 0.00 O ATOM 5 CB PHE A 1 11.759 -4.585 7.759 1.00 0.00 C ATOM 6 CG PHE A 1 11.577 -5.524 6.591 1.00 0.00 C ATOM 7 CD1 PHE A 1 12.680 -5.896 5.814 1.00 0.00 C ATOM 8 CD2 PHE A 1 10.305 -6.022 6.285 1.00 0.00 C ATOM 9 CE1 PHE A 1 12.511 -6.766 4.730 1.00 0.00 C ATOM 10 CE2 PHE A 1 10.136 -6.893 5.202 1.00 0.00 C ATOM 11 CZ PHE A 1 11.239 -7.265 4.424 1.00 0.00 C ATOM 0 H1 PHE A 1 12.891 -2.517 9.005 1.00 0.00 H new ATOM 0 H2 PHE A 1 12.272 -1.263 8.041 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.216 -2.246 8.936 1.00 0.00 H new ATOM 0 HA PHE A 1 12.924 -3.144 6.664 1.00 0.00 H new ATOM 0 HB2 PHE A 1 12.602 -4.907 8.370 1.00 0.00 H new ATOM 0 HB3 PHE A 1 10.876 -4.606 8.398 1.00 0.00 H new ATOM 0 HD1 PHE A 1 13.661 -5.512 6.050 1.00 0.00 H new ATOM 0 HD2 PHE A 1 9.454 -5.734 6.884 1.00 0.00 H new ATOM 0 HE1 PHE A 1 13.362 -7.052 4.130 1.00 0.00 H new ATOM 0 HE2 PHE A 1 9.155 -7.278 4.967 1.00 0.00 H new ATOM 0 HZ PHE A 1 11.109 -7.937 3.588 1.00 0.00 H new ATOM 23 N PHE A 2 11.150 -1.939 5.326 1.00 0.00 N ATOM 24 CA PHE A 2 10.127 -1.468 4.400 1.00 0.00 C ATOM 25 C PHE A 2 10.525 -1.775 2.961 1.00 0.00 C ATOM 26 O PHE A 2 11.149 -0.951 2.292 1.00 0.00 O ATOM 27 CB PHE A 2 9.925 0.039 4.563 1.00 0.00 C ATOM 28 CG PHE A 2 9.024 0.549 3.465 1.00 0.00 C ATOM 29 CD1 PHE A 2 7.997 -0.262 2.968 1.00 0.00 C ATOM 30 CD2 PHE A 2 9.213 1.835 2.946 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.160 0.213 1.951 1.00 0.00 C ATOM 32 CE2 PHE A 2 8.376 2.310 1.930 1.00 0.00 C ATOM 33 CZ PHE A 2 7.350 1.499 1.433 1.00 0.00 C ATOM 0 H PHE A 2 12.092 -1.605 5.125 1.00 0.00 H new ATOM 0 HA PHE A 2 9.195 -1.985 4.627 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.486 0.254 5.537 1.00 0.00 H new ATOM 0 HB3 PHE A 2 10.886 0.551 4.526 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.850 -1.254 3.369 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.005 2.461 3.330 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.368 -0.413 1.567 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.522 3.302 1.530 1.00 0.00 H new ATOM 0 HZ PHE A 2 6.704 1.866 0.649 1.00 0.00 H new ATOM 43 N CYS A 3 10.159 -2.961 2.488 1.00 0.00 N ATOM 44 CA CYS A 3 10.484 -3.356 1.123 1.00 0.00 C ATOM 45 C CYS A 3 9.280 -3.169 0.209 1.00 0.00 C ATOM 46 O CYS A 3 8.174 -3.607 0.524 1.00 0.00 O ATOM 47 CB CYS A 3 10.923 -4.823 1.087 1.00 0.00 C ATOM 48 SG CYS A 3 12.662 -4.928 0.589 1.00 0.00 S ATOM 0 H CYS A 3 9.642 -3.659 3.023 1.00 0.00 H new ATOM 0 HA CYS A 3 11.299 -2.723 0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.788 -5.277 2.069 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.300 -5.382 0.389 1.00 0.00 H new ATOM 53 N VAL A 4 9.504 -2.522 -0.930 1.00 0.00 N ATOM 54 CA VAL A 4 8.430 -2.293 -1.887 1.00 0.00 C ATOM 55 C VAL A 4 8.778 -2.915 -3.233 1.00 0.00 C ATOM 56 O VAL A 4 9.858 -2.684 -3.775 1.00 0.00 O ATOM 57 CB VAL A 4 8.195 -0.792 -2.066 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.654 -0.202 -0.764 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.516 -0.106 -2.425 1.00 0.00 C ATOM 0 H VAL A 4 10.411 -2.150 -1.211 1.00 0.00 H new ATOM 0 HA VAL A 4 7.522 -2.758 -1.503 1.00 0.00 H new ATOM 0 HB VAL A 4 7.473 -0.632 -2.867 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.486 0.868 -0.891 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.713 -0.689 -0.507 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.376 -0.363 0.036 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.348 0.963 -2.552 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.239 -0.267 -1.625 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.903 -0.525 -3.354 1.00 0.00 H new ATOM 69 N GLN A 5 7.852 -3.698 -3.769 1.00 0.00 N ATOM 70 CA GLN A 5 8.062 -4.343 -5.057 1.00 0.00 C ATOM 71 C GLN A 5 9.434 -5.013 -5.110 1.00 0.00 C ATOM 72 O GLN A 5 10.306 -4.602 -5.875 1.00 0.00 O ATOM 73 CB GLN A 5 7.968 -3.297 -6.168 1.00 0.00 C ATOM 74 CG GLN A 5 6.871 -2.288 -5.821 1.00 0.00 C ATOM 75 CD GLN A 5 5.514 -2.983 -5.777 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.141 -3.677 -6.723 1.00 0.00 O ATOM 77 NE2 GLN A 5 4.749 -2.835 -4.731 1.00 0.00 N ATOM 0 H GLN A 5 6.952 -3.901 -3.334 1.00 0.00 H new ATOM 0 HA GLN A 5 7.295 -5.106 -5.194 1.00 0.00 H new ATOM 0 HB2 GLN A 5 8.924 -2.787 -6.284 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.746 -3.780 -7.120 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.083 -1.826 -4.857 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.855 -1.488 -6.561 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.061 -2.259 -3.949 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.839 -3.295 -4.695 1.00 0.00 H new ATOM 86 N GLY A 6 9.618 -6.050 -4.298 1.00 0.00 N ATOM 87 CA GLY A 6 10.889 -6.767 -4.268 1.00 0.00 C ATOM 88 C GLY A 6 12.030 -5.842 -3.856 1.00 0.00 C ATOM 89 O GLY A 6 12.909 -5.530 -4.659 1.00 0.00 O ATOM 0 H GLY A 6 8.911 -6.410 -3.658 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.823 -7.602 -3.570 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.096 -7.189 -5.251 1.00 0.00 H new HETATM 93 N DBB A 7 12.008 -5.405 -2.601 1.00 0.00 N HETATM 94 CA DBB A 7 13.047 -4.513 -2.095 1.00 0.00 C HETATM 95 C DBB A 7 13.408 -3.469 -3.146 1.00 0.00 C HETATM 96 O DBB A 7 14.580 -3.284 -3.476 1.00 0.00 O HETATM 97 CB DBB A 7 12.555 -3.809 -0.830 1.00 0.00 C HETATM 98 CG DBB A 7 13.425 -2.581 -0.550 1.00 0.00 C HETATM 0 HG3 DBB A 7 14.460 -2.893 -0.410 1.00 0.00 H new HETATM 0 HG2 DBB A 7 13.364 -1.892 -1.393 1.00 0.00 H new HETATM 0 HG1 DBB A 7 13.071 -2.082 0.352 1.00 0.00 H new HETATM 0 HB3 DBB A 7 11.514 -3.509 -0.951 1.00 0.00 H new HETATM 0 HA DBB A 7 13.932 -5.106 -1.863 1.00 0.00 H new HETATM 0 H1 DBB A 7 11.655 -6.161 -2.015 1.00 0.00 H new ATOM 105 N ALA A 8 12.393 -2.785 -3.664 1.00 0.00 N ATOM 106 CA ALA A 8 12.611 -1.756 -4.675 1.00 0.00 C ATOM 107 C ALA A 8 12.437 -0.366 -4.070 1.00 0.00 C ATOM 108 O ALA A 8 12.271 0.618 -4.789 1.00 0.00 O ATOM 109 CB ALA A 8 11.628 -1.941 -5.833 1.00 0.00 C ATOM 0 H ALA A 8 11.417 -2.923 -3.403 1.00 0.00 H new ATOM 0 HA ALA A 8 13.630 -1.851 -5.049 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.799 -1.168 -6.582 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.777 -2.922 -6.283 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.607 -1.865 -5.459 1.00 0.00 H new ATOM 115 N ASN A 9 12.473 -0.298 -2.744 1.00 0.00 N ATOM 116 CA ASN A 9 12.315 0.973 -2.046 1.00 0.00 C ATOM 117 C ASN A 9 13.460 1.919 -2.388 1.00 0.00 C ATOM 118 O ASN A 9 13.273 3.129 -2.460 1.00 0.00 O ATOM 119 CB ASN A 9 12.264 0.743 -0.536 1.00 0.00 C ATOM 120 CG ASN A 9 11.802 2.016 0.167 1.00 0.00 C ATOM 121 OD1 ASN A 9 11.649 2.017 1.463 1.00 0.00 O flip ATOM 122 ND2 ASN A 9 11.572 3.036 -0.482 1.00 0.00 N flip ATOM 0 H ASN A 9 12.609 -1.103 -2.133 1.00 0.00 H new ATOM 0 HA ASN A 9 11.379 1.428 -2.369 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.583 -0.077 -0.307 1.00 0.00 H new ATOM 0 HB3 ASN A 9 13.249 0.452 -0.170 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.692 3.034 -1.495 1.00 0.00 H new ATOM 0 HD22 ASN A 9 11.261 3.884 -0.007 1.00 0.00 H new ATOM 129 N ARG A 10 14.647 1.362 -2.590 1.00 0.00 N ATOM 130 CA ARG A 10 15.812 2.175 -2.925 1.00 0.00 C ATOM 131 C ARG A 10 15.736 3.539 -2.245 1.00 0.00 C ATOM 132 O ARG A 10 16.193 3.709 -1.118 1.00 0.00 O ATOM 133 CB ARG A 10 15.892 2.368 -4.437 1.00 0.00 C ATOM 134 CG ARG A 10 16.770 1.274 -5.049 1.00 0.00 C ATOM 135 CD ARG A 10 15.939 0.010 -5.268 1.00 0.00 C ATOM 136 NE ARG A 10 16.762 -1.039 -5.860 1.00 0.00 N ATOM 137 CZ ARG A 10 16.226 -1.982 -6.627 1.00 0.00 C ATOM 138 NH1 ARG A 10 14.944 -1.974 -6.872 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 16.980 -2.917 -7.137 1.00 0.00 N ATOM 0 H ARG A 10 14.829 0.360 -2.529 1.00 0.00 H new ATOM 0 HA ARG A 10 16.703 1.656 -2.572 1.00 0.00 H new ATOM 0 HB2 ARG A 10 14.893 2.332 -4.872 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.304 3.350 -4.667 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.186 1.616 -5.997 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.611 1.058 -4.390 1.00 0.00 H new ATOM 0 HD2 ARG A 10 15.528 -0.333 -4.318 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.094 0.230 -5.920 1.00 0.00 H new ATOM 0 HE ARG A 10 17.766 -1.049 -5.682 1.00 0.00 H new ATOM 0 HH11 ARG A 10 14.353 -1.244 -6.475 1.00 0.00 H new ATOM 0 HH12 ARG A 10 14.533 -2.698 -7.461 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.982 -2.924 -6.947 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.567 -3.640 -7.726 1.00 0.00 H new ATOM 153 N PHE A 11 15.156 4.509 -2.934 1.00 0.00 N ATOM 154 CA PHE A 11 15.037 5.847 -2.377 1.00 0.00 C ATOM 155 C PHE A 11 14.836 5.788 -0.863 1.00 0.00 C ATOM 156 O PHE A 11 15.550 6.454 -0.121 1.00 0.00 O ATOM 157 CB PHE A 11 13.862 6.578 -3.032 1.00 0.00 C ATOM 158 CG PHE A 11 12.627 5.716 -2.949 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.781 5.804 -1.836 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.331 4.821 -3.983 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.642 4.995 -1.758 1.00 0.00 C ATOM 162 CE2 PHE A 11 11.192 4.012 -3.905 1.00 0.00 C ATOM 163 CZ PHE A 11 10.348 4.098 -2.791 1.00 0.00 C ATOM 0 H PHE A 11 14.764 4.398 -3.869 1.00 0.00 H new ATOM 0 HA PHE A 11 15.960 6.390 -2.580 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.688 7.531 -2.532 1.00 0.00 H new ATOM 0 HB3 PHE A 11 14.093 6.802 -4.073 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.008 6.496 -1.038 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.982 4.755 -4.842 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.989 5.063 -0.900 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.964 3.322 -4.704 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.470 3.472 -2.729 1.00 0.00 H new HETATM 173 N DBB A 12 13.859 4.985 -0.427 1.00 0.00 N HETATM 174 CA DBB A 12 13.537 4.830 1.001 1.00 0.00 C HETATM 175 C DBB A 12 14.307 3.668 1.637 1.00 0.00 C HETATM 176 O DBB A 12 14.855 3.792 2.731 1.00 0.00 O HETATM 177 CB DBB A 12 13.799 6.134 1.776 1.00 0.00 C HETATM 178 CG DBB A 12 15.246 6.179 2.277 1.00 0.00 C HETATM 0 HG3 DBB A 12 15.429 5.332 2.938 1.00 0.00 H new HETATM 0 HG2 DBB A 12 15.927 6.130 1.427 1.00 0.00 H new HETATM 0 HG1 DBB A 12 15.413 7.108 2.823 1.00 0.00 H new HETATM 0 HB2 DBB A 12 13.113 6.206 2.620 1.00 0.00 H new HETATM 0 HA DBB A 12 12.474 4.599 1.062 1.00 0.00 H new ATOM 185 N ILE A 13 14.327 2.531 0.951 1.00 0.00 N ATOM 186 CA ILE A 13 15.015 1.349 1.467 1.00 0.00 C ATOM 187 C ILE A 13 14.604 1.066 2.912 1.00 0.00 C ATOM 188 O ILE A 13 15.205 0.231 3.589 1.00 0.00 O ATOM 189 CB ILE A 13 16.528 1.567 1.390 1.00 0.00 C ATOM 190 CG1 ILE A 13 16.976 1.454 -0.063 1.00 0.00 C ATOM 191 CG2 ILE A 13 17.248 0.502 2.211 1.00 0.00 C ATOM 192 CD1 ILE A 13 18.140 2.412 -0.312 1.00 0.00 C ATOM 0 H ILE A 13 13.879 2.401 0.044 1.00 0.00 H new ATOM 0 HA ILE A 13 14.735 0.489 0.859 1.00 0.00 H new ATOM 0 HB ILE A 13 16.768 2.555 1.783 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.280 0.431 -0.283 1.00 0.00 H new ATOM 0 HG13 ILE A 13 16.147 1.691 -0.730 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.324 0.663 2.152 1.00 0.00 H new ATOM 0 HG22 ILE A 13 16.928 0.566 3.251 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.007 -0.485 1.818 1.00 0.00 H new ATOM 0 HD11 ILE A 13 18.461 2.332 -1.351 1.00 0.00 H new ATOM 0 HD12 ILE A 13 17.820 3.434 -0.109 1.00 0.00 H new ATOM 0 HD13 ILE A 13 18.970 2.154 0.345 1.00 0.00 H new ATOM 204 N ASN A 14 13.571 1.757 3.381 1.00 0.00 N ATOM 205 CA ASN A 14 13.095 1.563 4.745 1.00 0.00 C ATOM 206 C ASN A 14 11.964 2.535 5.065 1.00 0.00 C ATOM 207 O ASN A 14 10.989 2.176 5.725 1.00 0.00 O ATOM 208 CB ASN A 14 14.247 1.766 5.733 1.00 0.00 C ATOM 209 CG ASN A 14 15.010 3.041 5.388 1.00 0.00 C ATOM 210 OD1 ASN A 14 14.419 4.016 4.927 1.00 0.00 O ATOM 211 ND2 ASN A 14 16.299 3.090 5.582 1.00 0.00 N ATOM 0 H ASN A 14 13.051 2.450 2.843 1.00 0.00 H new ATOM 0 HA ASN A 14 12.715 0.546 4.836 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.859 1.828 6.750 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.920 0.909 5.701 1.00 0.00 H new ATOM 0 HD21 ASN A 14 16.818 3.937 5.351 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.788 2.281 5.964 1.00 0.00 H new ATOM 218 N VAL A 15 12.103 3.768 4.593 1.00 0.00 N ATOM 219 CA VAL A 15 11.090 4.789 4.831 1.00 0.00 C ATOM 220 C VAL A 15 11.578 6.142 4.331 1.00 0.00 C ATOM 221 O VAL A 15 12.387 6.800 4.986 1.00 0.00 O ATOM 222 CB VAL A 15 10.773 4.878 6.324 1.00 0.00 C ATOM 223 CG1 VAL A 15 12.070 5.089 7.109 1.00 0.00 C ATOM 224 CG2 VAL A 15 9.830 6.058 6.574 1.00 0.00 C ATOM 0 H VAL A 15 12.903 4.084 4.046 1.00 0.00 H new ATOM 0 HA VAL A 15 10.186 4.513 4.288 1.00 0.00 H new ATOM 0 HB VAL A 15 10.296 3.954 6.650 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.845 5.153 8.174 1.00 0.00 H new ATOM 0 HG12 VAL A 15 12.744 4.251 6.930 1.00 0.00 H new ATOM 0 HG13 VAL A 15 12.546 6.014 6.783 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.603 6.123 7.638 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.308 6.982 6.248 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.906 5.911 6.014 1.00 0.00 H new ATOM 234 N CYS A 16 11.091 6.550 3.165 1.00 0.00 N ATOM 235 CA CYS A 16 11.499 7.826 2.592 1.00 0.00 C ATOM 236 C CYS A 16 10.465 8.908 2.888 1.00 0.00 C ATOM 237 O CYS A 16 10.477 9.915 2.197 1.00 0.00 O ATOM 238 CB CYS A 16 11.677 7.684 1.082 1.00 0.00 C ATOM 239 SG CYS A 16 13.440 7.553 0.705 1.00 0.00 S ATOM 240 OXT CYS A 16 9.676 8.714 3.798 1.00 0.00 O ATOM 0 H CYS A 16 10.422 6.023 2.604 1.00 0.00 H new ATOM 0 HA CYS A 16 12.447 8.118 3.044 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.149 6.801 0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.246 8.544 0.570 1.00 0.00 H new TER 245 CYS A 16