USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.104 X(o=-0.1,f=-0.12) USER MOD Single : A 9 ASN : amide:sc= -9.98! C(o=-10!,f=-13!) USER MOD Single : A 14 ASN : amide:sc= -2.17! C(o=-2.2!,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 9.973 -2.162 8.270 1.00 0.00 N ATOM 2 CA PHE A 1 10.535 -2.927 7.119 1.00 0.00 C ATOM 3 C PHE A 1 9.799 -2.536 5.842 1.00 0.00 C ATOM 4 O PHE A 1 8.726 -3.061 5.548 1.00 0.00 O ATOM 5 CB PHE A 1 10.368 -4.426 7.376 1.00 0.00 C ATOM 6 CG PHE A 1 10.899 -5.203 6.196 1.00 0.00 C ATOM 7 CD1 PHE A 1 12.280 -5.299 5.984 1.00 0.00 C ATOM 8 CD2 PHE A 1 10.011 -5.828 5.311 1.00 0.00 C ATOM 9 CE1 PHE A 1 12.773 -6.020 4.889 1.00 0.00 C ATOM 10 CE2 PHE A 1 10.503 -6.548 4.216 1.00 0.00 C ATOM 11 CZ PHE A 1 11.883 -6.644 4.006 1.00 0.00 C ATOM 0 H1 PHE A 1 10.474 -2.428 9.142 1.00 0.00 H new ATOM 0 H2 PHE A 1 10.091 -1.143 8.100 1.00 0.00 H new ATOM 0 H3 PHE A 1 8.961 -2.381 8.372 1.00 0.00 H new ATOM 0 HA PHE A 1 11.595 -2.697 7.007 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.902 -4.712 8.283 1.00 0.00 H new ATOM 0 HB3 PHE A 1 9.316 -4.663 7.537 1.00 0.00 H new ATOM 0 HD1 PHE A 1 12.965 -4.817 6.665 1.00 0.00 H new ATOM 0 HD2 PHE A 1 8.946 -5.754 5.474 1.00 0.00 H new ATOM 0 HE1 PHE A 1 13.838 -6.095 4.726 1.00 0.00 H new ATOM 0 HE2 PHE A 1 9.818 -7.029 3.534 1.00 0.00 H new ATOM 0 HZ PHE A 1 12.262 -7.200 3.162 1.00 0.00 H new ATOM 23 N PHE A 2 10.386 -1.616 5.083 1.00 0.00 N ATOM 24 CA PHE A 2 9.778 -1.169 3.837 1.00 0.00 C ATOM 25 C PHE A 2 10.594 -1.664 2.648 1.00 0.00 C ATOM 26 O PHE A 2 11.756 -1.292 2.486 1.00 0.00 O ATOM 27 CB PHE A 2 9.702 0.360 3.811 1.00 0.00 C ATOM 28 CG PHE A 2 9.282 0.827 2.439 1.00 0.00 C ATOM 29 CD1 PHE A 2 8.191 0.229 1.798 1.00 0.00 C ATOM 30 CD2 PHE A 2 9.980 1.865 1.809 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.799 0.667 0.528 1.00 0.00 C ATOM 32 CE2 PHE A 2 9.589 2.302 0.540 1.00 0.00 C ATOM 33 CZ PHE A 2 8.498 1.704 -0.102 1.00 0.00 C ATOM 0 H PHE A 2 11.275 -1.169 5.307 1.00 0.00 H new ATOM 0 HA PHE A 2 8.770 -1.579 3.772 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.990 0.711 4.558 1.00 0.00 H new ATOM 0 HB3 PHE A 2 10.671 0.786 4.069 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.651 -0.571 2.284 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.821 2.328 2.304 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.957 0.205 0.034 1.00 0.00 H new ATOM 0 HE2 PHE A 2 10.129 3.101 0.055 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.196 2.042 -1.082 1.00 0.00 H new ATOM 43 N CYS A 3 9.981 -2.500 1.818 1.00 0.00 N ATOM 44 CA CYS A 3 10.671 -3.030 0.648 1.00 0.00 C ATOM 45 C CYS A 3 9.801 -2.920 -0.594 1.00 0.00 C ATOM 46 O CYS A 3 9.909 -3.734 -1.510 1.00 0.00 O ATOM 47 CB CYS A 3 11.036 -4.500 0.851 1.00 0.00 C ATOM 48 SG CYS A 3 12.804 -4.746 0.533 1.00 0.00 S ATOM 0 H CYS A 3 9.020 -2.822 1.931 1.00 0.00 H new ATOM 0 HA CYS A 3 11.577 -2.439 0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.795 -4.807 1.869 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.446 -5.126 0.181 1.00 0.00 H new ATOM 53 N VAL A 4 8.936 -1.918 -0.625 1.00 0.00 N ATOM 54 CA VAL A 4 8.062 -1.735 -1.772 1.00 0.00 C ATOM 55 C VAL A 4 7.552 -3.085 -2.269 1.00 0.00 C ATOM 56 O VAL A 4 6.669 -3.689 -1.656 1.00 0.00 O ATOM 57 CB VAL A 4 8.828 -1.033 -2.894 1.00 0.00 C ATOM 58 CG1 VAL A 4 8.800 0.475 -2.659 1.00 0.00 C ATOM 59 CG2 VAL A 4 10.281 -1.517 -2.901 1.00 0.00 C ATOM 0 H VAL A 4 8.821 -1.229 0.118 1.00 0.00 H new ATOM 0 HA VAL A 4 7.211 -1.124 -1.472 1.00 0.00 H new ATOM 0 HB VAL A 4 8.362 -1.264 -3.852 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.345 0.978 -3.458 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.767 0.823 -2.650 1.00 0.00 H new ATOM 0 HG13 VAL A 4 9.268 0.703 -1.701 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.827 -1.017 -3.701 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.746 -1.285 -1.943 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.305 -2.594 -3.064 1.00 0.00 H new ATOM 69 N GLN A 5 8.109 -3.552 -3.382 1.00 0.00 N ATOM 70 CA GLN A 5 7.699 -4.831 -3.952 1.00 0.00 C ATOM 71 C GLN A 5 8.476 -5.980 -3.315 1.00 0.00 C ATOM 72 O GLN A 5 7.929 -6.750 -2.524 1.00 0.00 O ATOM 73 CB GLN A 5 7.946 -4.825 -5.461 1.00 0.00 C ATOM 74 CG GLN A 5 7.364 -3.548 -6.065 1.00 0.00 C ATOM 75 CD GLN A 5 5.875 -3.453 -5.752 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.120 -4.386 -6.025 1.00 0.00 O ATOM 77 NE2 GLN A 5 5.404 -2.374 -5.187 1.00 0.00 N ATOM 0 H GLN A 5 8.840 -3.068 -3.904 1.00 0.00 H new ATOM 0 HA GLN A 5 6.637 -4.974 -3.752 1.00 0.00 H new ATOM 0 HB2 GLN A 5 9.015 -4.883 -5.666 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.486 -5.700 -5.920 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.884 -2.677 -5.665 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.518 -3.544 -7.144 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.031 -1.601 -4.961 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.410 -2.304 -4.971 1.00 0.00 H new ATOM 86 N GLY A 6 9.755 -6.092 -3.669 1.00 0.00 N ATOM 87 CA GLY A 6 10.600 -7.153 -3.129 1.00 0.00 C ATOM 88 C GLY A 6 11.925 -6.593 -2.623 1.00 0.00 C ATOM 89 O GLY A 6 12.822 -7.343 -2.234 1.00 0.00 O ATOM 0 H GLY A 6 10.225 -5.466 -4.322 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.080 -7.658 -2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.788 -7.901 -3.900 1.00 0.00 H new HETATM 93 N DBB A 7 12.040 -5.270 -2.632 1.00 0.00 N HETATM 94 CA DBB A 7 13.258 -4.609 -2.174 1.00 0.00 C HETATM 95 C DBB A 7 13.830 -3.738 -3.286 1.00 0.00 C HETATM 96 O DBB A 7 15.032 -3.752 -3.549 1.00 0.00 O HETATM 97 CB DBB A 7 12.941 -3.731 -0.962 1.00 0.00 C HETATM 98 CG DBB A 7 14.074 -2.727 -0.729 1.00 0.00 C HETATM 0 HG3 DBB A 7 15.005 -3.264 -0.548 1.00 0.00 H new HETATM 0 HG2 DBB A 7 14.186 -2.094 -1.609 1.00 0.00 H new HETATM 0 HG1 DBB A 7 13.838 -2.107 0.136 1.00 0.00 H new HETATM 0 HB3 DBB A 7 12.002 -3.201 -1.123 1.00 0.00 H new HETATM 0 HA DBB A 7 13.989 -5.369 -1.898 1.00 0.00 H new ATOM 105 N ALA A 8 12.950 -2.978 -3.928 1.00 0.00 N ATOM 106 CA ALA A 8 13.354 -2.091 -5.009 1.00 0.00 C ATOM 107 C ALA A 8 13.161 -0.638 -4.594 1.00 0.00 C ATOM 108 O ALA A 8 12.749 0.198 -5.397 1.00 0.00 O ATOM 109 CB ALA A 8 12.522 -2.381 -6.256 1.00 0.00 C ATOM 0 H ALA A 8 11.952 -2.959 -3.717 1.00 0.00 H new ATOM 0 HA ALA A 8 14.408 -2.262 -5.229 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.829 -1.714 -7.062 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.675 -3.416 -6.563 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.467 -2.221 -6.035 1.00 0.00 H new ATOM 115 N ASN A 9 13.451 -0.348 -3.331 1.00 0.00 N ATOM 116 CA ASN A 9 13.297 1.005 -2.812 1.00 0.00 C ATOM 117 C ASN A 9 14.064 2.000 -3.680 1.00 0.00 C ATOM 118 O ASN A 9 13.518 2.552 -4.634 1.00 0.00 O ATOM 119 CB ASN A 9 13.815 1.065 -1.375 1.00 0.00 C ATOM 120 CG ASN A 9 12.760 0.523 -0.414 1.00 0.00 C ATOM 121 OD1 ASN A 9 12.142 -0.507 -0.684 1.00 0.00 O ATOM 122 ND2 ASN A 9 12.515 1.160 0.697 1.00 0.00 N ATOM 0 H ASN A 9 13.792 -1.027 -2.651 1.00 0.00 H new ATOM 0 HA ASN A 9 12.240 1.270 -2.829 1.00 0.00 H new ATOM 0 HB2 ASN A 9 14.732 0.483 -1.286 1.00 0.00 H new ATOM 0 HB3 ASN A 9 14.063 2.093 -1.112 1.00 0.00 H new ATOM 0 HD21 ASN A 9 11.811 0.805 1.344 1.00 0.00 H new ATOM 0 HD22 ASN A 9 13.028 2.013 0.919 1.00 0.00 H new ATOM 129 N ARG A 10 15.334 2.210 -3.356 1.00 0.00 N ATOM 130 CA ARG A 10 16.166 3.131 -4.124 1.00 0.00 C ATOM 131 C ARG A 10 15.606 4.548 -4.083 1.00 0.00 C ATOM 132 O ARG A 10 15.548 5.234 -5.104 1.00 0.00 O ATOM 133 CB ARG A 10 16.248 2.654 -5.574 1.00 0.00 C ATOM 134 CG ARG A 10 17.224 1.482 -5.665 1.00 0.00 C ATOM 135 CD ARG A 10 16.551 0.224 -5.116 1.00 0.00 C ATOM 136 NE ARG A 10 17.443 -0.922 -5.237 1.00 0.00 N ATOM 137 CZ ARG A 10 17.377 -1.934 -4.378 1.00 0.00 C ATOM 138 NH1 ARG A 10 16.510 -1.906 -3.404 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 18.178 -2.955 -4.512 1.00 0.00 N ATOM 0 H ARG A 10 15.808 1.760 -2.573 1.00 0.00 H new ATOM 0 HA ARG A 10 17.161 3.146 -3.679 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.262 2.349 -5.925 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.578 3.468 -6.219 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.527 1.325 -6.700 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.129 1.702 -5.098 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.281 0.375 -4.071 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.626 0.032 -5.659 1.00 0.00 H new ATOM 0 HE ARG A 10 18.128 -0.948 -5.992 1.00 0.00 H new ATOM 0 HH11 ARG A 10 15.883 -1.108 -3.302 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.459 -2.682 -2.744 1.00 0.00 H new ATOM 0 HH21 ARG A 10 18.854 -2.976 -5.275 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.128 -3.732 -3.853 1.00 0.00 H new ATOM 153 N PHE A 11 15.196 4.982 -2.897 1.00 0.00 N ATOM 154 CA PHE A 11 14.641 6.319 -2.727 1.00 0.00 C ATOM 155 C PHE A 11 14.143 6.495 -1.299 1.00 0.00 C ATOM 156 O PHE A 11 13.997 7.613 -0.816 1.00 0.00 O ATOM 157 CB PHE A 11 13.464 6.523 -3.688 1.00 0.00 C ATOM 158 CG PHE A 11 12.385 5.522 -3.349 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.749 5.581 -2.104 1.00 0.00 C ATOM 160 CD2 PHE A 11 12.040 4.523 -4.262 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.773 4.642 -1.767 1.00 0.00 C ATOM 162 CE2 PHE A 11 11.058 3.582 -3.932 1.00 0.00 C ATOM 163 CZ PHE A 11 10.426 3.640 -2.681 1.00 0.00 C ATOM 0 H PHE A 11 15.237 4.429 -2.041 1.00 0.00 H new ATOM 0 HA PHE A 11 15.421 7.050 -2.940 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.078 7.539 -3.603 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.791 6.392 -4.720 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.015 6.357 -1.401 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.531 4.477 -5.223 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.287 4.688 -0.804 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.787 2.812 -4.640 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.672 2.912 -2.423 1.00 0.00 H new HETATM 173 N DBB A 12 13.852 5.364 -0.657 1.00 0.00 N HETATM 174 CA DBB A 12 13.325 5.341 0.706 1.00 0.00 C HETATM 175 C DBB A 12 13.553 3.966 1.320 1.00 0.00 C HETATM 176 O DBB A 12 12.616 3.327 1.797 1.00 0.00 O HETATM 177 CB DBB A 12 13.968 6.420 1.577 1.00 0.00 C HETATM 178 CG DBB A 12 15.405 6.663 1.113 1.00 0.00 C HETATM 0 HG3 DBB A 12 15.977 5.739 1.200 1.00 0.00 H new HETATM 0 HG2 DBB A 12 15.401 6.991 0.074 1.00 0.00 H new HETATM 0 HG1 DBB A 12 15.863 7.433 1.735 1.00 0.00 H new HETATM 0 HB2 DBB A 12 13.960 6.111 2.622 1.00 0.00 H new HETATM 0 HA DBB A 12 12.256 5.549 0.660 1.00 0.00 H new HETATM 0 H DBB A 12 14.290 4.530 -1.049 1.00 0.00 H new ATOM 185 N ILE A 13 14.801 3.508 1.287 1.00 0.00 N ATOM 186 CA ILE A 13 15.144 2.193 1.817 1.00 0.00 C ATOM 187 C ILE A 13 14.802 2.107 3.300 1.00 0.00 C ATOM 188 O ILE A 13 15.114 3.012 4.075 1.00 0.00 O ATOM 189 CB ILE A 13 16.638 1.938 1.620 1.00 0.00 C ATOM 190 CG1 ILE A 13 17.059 2.456 0.244 1.00 0.00 C ATOM 191 CG2 ILE A 13 16.914 0.435 1.693 1.00 0.00 C ATOM 192 CD1 ILE A 13 17.928 3.701 0.420 1.00 0.00 C ATOM 0 H ILE A 13 15.589 4.027 0.900 1.00 0.00 H new ATOM 0 HA ILE A 13 14.568 1.438 1.282 1.00 0.00 H new ATOM 0 HB ILE A 13 17.200 2.452 2.399 1.00 0.00 H new ATOM 0 HG12 ILE A 13 17.611 1.686 -0.294 1.00 0.00 H new ATOM 0 HG13 ILE A 13 16.179 2.694 -0.353 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.980 0.253 1.552 1.00 0.00 H new ATOM 0 HG22 ILE A 13 16.607 0.056 2.668 1.00 0.00 H new ATOM 0 HG23 ILE A 13 16.353 -0.076 0.911 1.00 0.00 H new ATOM 0 HD11 ILE A 13 18.231 4.074 -0.558 1.00 0.00 H new ATOM 0 HD12 ILE A 13 17.360 4.471 0.942 1.00 0.00 H new ATOM 0 HD13 ILE A 13 18.814 3.447 1.002 1.00 0.00 H new ATOM 204 N ASN A 14 14.149 1.015 3.684 1.00 0.00 N ATOM 205 CA ASN A 14 13.753 0.816 5.074 1.00 0.00 C ATOM 206 C ASN A 14 12.842 1.950 5.532 1.00 0.00 C ATOM 207 O ASN A 14 12.934 2.412 6.667 1.00 0.00 O ATOM 208 CB ASN A 14 14.990 0.761 5.972 1.00 0.00 C ATOM 209 CG ASN A 14 14.594 0.342 7.384 1.00 0.00 C ATOM 210 OD1 ASN A 14 13.413 0.369 7.731 1.00 0.00 O ATOM 211 ND2 ASN A 14 15.515 -0.043 8.224 1.00 0.00 N ATOM 0 H ASN A 14 13.884 0.257 3.055 1.00 0.00 H new ATOM 0 HA ASN A 14 13.213 -0.128 5.147 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.714 0.055 5.564 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.475 1.737 5.996 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.257 -0.322 9.171 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.493 -0.065 7.934 1.00 0.00 H new ATOM 218 N VAL A 15 11.963 2.390 4.635 1.00 0.00 N ATOM 219 CA VAL A 15 11.038 3.471 4.950 1.00 0.00 C ATOM 220 C VAL A 15 11.718 4.819 4.744 1.00 0.00 C ATOM 221 O VAL A 15 12.748 5.101 5.357 1.00 0.00 O ATOM 222 CB VAL A 15 10.540 3.331 6.397 1.00 0.00 C ATOM 223 CG1 VAL A 15 11.197 4.386 7.295 1.00 0.00 C ATOM 224 CG2 VAL A 15 9.021 3.518 6.431 1.00 0.00 C ATOM 0 H VAL A 15 11.873 2.016 3.690 1.00 0.00 H new ATOM 0 HA VAL A 15 10.180 3.412 4.281 1.00 0.00 H new ATOM 0 HB VAL A 15 10.804 2.339 6.764 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.833 4.272 8.316 1.00 0.00 H new ATOM 0 HG12 VAL A 15 12.279 4.255 7.279 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.947 5.382 6.929 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.665 3.419 7.457 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.768 4.508 6.053 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.547 2.760 5.808 1.00 0.00 H new ATOM 234 N CYS A 16 11.146 5.649 3.880 1.00 0.00 N ATOM 235 CA CYS A 16 11.727 6.957 3.618 1.00 0.00 C ATOM 236 C CYS A 16 11.156 8.004 4.571 1.00 0.00 C ATOM 237 O CYS A 16 11.661 8.109 5.676 1.00 0.00 O ATOM 238 CB CYS A 16 11.465 7.379 2.176 1.00 0.00 C ATOM 239 SG CYS A 16 13.017 7.964 1.445 1.00 0.00 S ATOM 240 OXT CYS A 16 10.225 8.687 4.180 1.00 0.00 O ATOM 0 H CYS A 16 10.295 5.444 3.357 1.00 0.00 H new ATOM 0 HA CYS A 16 12.803 6.885 3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.071 6.539 1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.713 8.167 2.145 1.00 0.00 H new TER 245 CYS A 16