USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 hydrogens (0 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 Single : A 7 TYR OH : rot 180:sc= -0.0105 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 CYS SG : rot 180:sc= -1.05 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N GLY A 6 7.705 7.742 -0.220 1.00 0.00 N ATOM 84 CA GLY A 6 8.854 7.719 0.675 1.00 0.00 C ATOM 85 C GLY A 6 9.282 6.279 0.940 1.00 0.00 C ATOM 86 O GLY A 6 10.330 6.029 1.536 1.00 0.00 O ATOM 0 HA2 GLY A 6 9.680 8.277 0.234 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.603 8.211 1.615 1.00 0.00 H new ATOM 90 N TYR A 7 8.465 5.335 0.475 1.00 0.00 N ATOM 91 CA TYR A 7 8.757 3.916 0.643 1.00 0.00 C ATOM 92 C TYR A 7 9.137 3.309 -0.701 1.00 0.00 C ATOM 93 O TYR A 7 8.631 3.731 -1.742 1.00 0.00 O ATOM 94 CB TYR A 7 7.538 3.187 1.208 1.00 0.00 C ATOM 95 CG TYR A 7 7.368 3.529 2.670 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.968 4.817 3.048 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.603 2.555 3.648 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.808 5.131 4.403 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.443 2.869 5.002 1.00 0.00 C ATOM 100 CZ TYR A 7 7.047 4.158 5.380 1.00 0.00 C ATOM 101 OH TYR A 7 6.890 4.468 6.716 1.00 0.00 O ATOM 0 H TYR A 7 7.595 5.530 -0.021 1.00 0.00 H new ATOM 0 HA TYR A 7 9.588 3.808 1.340 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.644 3.470 0.653 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.659 2.110 1.089 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.783 5.568 2.294 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.908 1.561 3.357 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.500 6.124 4.694 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.625 2.117 5.756 1.00 0.00 H new ATOM 0 HH TYR A 7 7.095 3.680 7.261 1.00 0.00 H new ATOM 111 N ALA A 8 10.034 2.329 -0.676 1.00 0.00 N ATOM 112 CA ALA A 8 10.483 1.683 -1.907 1.00 0.00 C ATOM 113 C ALA A 8 10.286 0.173 -1.837 1.00 0.00 C ATOM 114 O ALA A 8 10.597 -0.462 -0.828 1.00 0.00 O ATOM 115 CB ALA A 8 11.962 1.992 -2.146 1.00 0.00 C ATOM 0 H ALA A 8 10.462 1.966 0.175 1.00 0.00 H new ATOM 0 HA ALA A 8 9.886 2.073 -2.731 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.291 1.508 -3.065 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.099 3.070 -2.235 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.552 1.619 -1.308 1.00 0.00 H new ATOM 121 N TYR A 9 9.769 -0.393 -2.921 1.00 0.00 N ATOM 122 CA TYR A 9 9.530 -1.829 -2.990 1.00 0.00 C ATOM 123 C TYR A 9 10.825 -2.609 -2.821 1.00 0.00 C ATOM 124 O TYR A 9 11.825 -2.323 -3.480 1.00 0.00 O ATOM 125 CB TYR A 9 8.903 -2.199 -4.334 1.00 0.00 C ATOM 126 CG TYR A 9 8.682 -3.694 -4.386 1.00 0.00 C ATOM 127 CD1 TYR A 9 7.576 -4.257 -3.737 1.00 0.00 C ATOM 128 CD2 TYR A 9 9.582 -4.517 -5.080 1.00 0.00 C ATOM 129 CE1 TYR A 9 7.366 -5.639 -3.784 1.00 0.00 C ATOM 130 CE2 TYR A 9 9.369 -5.901 -5.124 1.00 0.00 C ATOM 131 CZ TYR A 9 8.262 -6.461 -4.477 1.00 0.00 C ATOM 132 OH TYR A 9 8.053 -7.824 -4.523 1.00 0.00 O ATOM 0 H TYR A 9 9.508 0.120 -3.763 1.00 0.00 H new ATOM 0 HA TYR A 9 8.849 -2.088 -2.179 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.956 -1.675 -4.463 1.00 0.00 H new ATOM 0 HB3 TYR A 9 9.554 -1.887 -5.151 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.885 -3.624 -3.200 1.00 0.00 H new ATOM 0 HD2 TYR A 9 10.437 -4.085 -5.579 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.512 -6.072 -3.285 1.00 0.00 H new ATOM 0 HE2 TYR A 9 10.060 -6.536 -5.658 1.00 0.00 H new ATOM 0 HH TYR A 9 8.766 -8.247 -5.045 1.00 0.00 H new ATOM 142 N ASN A 10 10.787 -3.608 -1.945 1.00 0.00 N ATOM 143 CA ASN A 10 11.948 -4.448 -1.701 1.00 0.00 C ATOM 144 C ASN A 10 11.662 -5.878 -2.178 1.00 0.00 C ATOM 145 O ASN A 10 10.790 -6.543 -1.618 1.00 0.00 O ATOM 146 CB ASN A 10 12.275 -4.484 -0.210 1.00 0.00 C ATOM 147 CG ASN A 10 13.607 -3.796 0.038 1.00 0.00 C ATOM 148 OD1 ASN A 10 13.731 -2.586 -0.152 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.620 -4.505 0.446 1.00 0.00 N ATOM 0 H ASN A 10 9.964 -3.853 -1.394 1.00 0.00 H new ATOM 0 HA ASN A 10 12.795 -4.033 -2.248 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.487 -3.988 0.357 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.317 -5.516 0.138 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.522 -4.058 0.610 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.511 -5.507 0.602 1.00 0.00 H new ATOM 156 N PRO A 11 12.345 -6.373 -3.187 1.00 0.00 N ATOM 157 CA PRO A 11 12.093 -7.749 -3.690 1.00 0.00 C ATOM 158 C PRO A 11 12.604 -8.804 -2.717 1.00 0.00 C ATOM 159 O PRO A 11 12.043 -9.894 -2.615 1.00 0.00 O ATOM 160 CB PRO A 11 12.821 -7.797 -5.034 1.00 0.00 C ATOM 161 CG PRO A 11 13.876 -6.741 -4.967 1.00 0.00 C ATOM 162 CD PRO A 11 13.422 -5.705 -3.939 1.00 0.00 C ATOM 0 HA PRO A 11 11.030 -7.967 -3.796 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.262 -8.779 -5.204 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.133 -7.609 -5.858 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.834 -7.174 -4.679 1.00 0.00 H new ATOM 0 HG3 PRO A 11 14.017 -6.277 -5.943 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.241 -5.413 -3.282 1.00 0.00 H new ATOM 0 HD3 PRO A 11 13.063 -4.797 -4.424 1.00 0.00 H new ATOM 170 N VAL A 12 13.662 -8.461 -1.988 1.00 0.00 N ATOM 171 CA VAL A 12 14.228 -9.375 -1.007 1.00 0.00 C ATOM 172 C VAL A 12 13.217 -9.643 0.104 1.00 0.00 C ATOM 173 O VAL A 12 13.016 -10.788 0.511 1.00 0.00 O ATOM 174 CB VAL A 12 15.503 -8.779 -0.410 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.963 -9.636 0.770 1.00 0.00 C ATOM 176 CG2 VAL A 12 16.600 -8.753 -1.477 1.00 0.00 C ATOM 0 H VAL A 12 14.140 -7.563 -2.059 1.00 0.00 H new ATOM 0 HA VAL A 12 14.471 -10.315 -1.503 1.00 0.00 H new ATOM 0 HB VAL A 12 15.303 -7.764 -0.066 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.872 -9.211 1.196 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.182 -9.658 1.530 1.00 0.00 H new ATOM 0 HG13 VAL A 12 16.163 -10.651 0.426 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.510 -8.328 -1.053 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.799 -9.769 -1.819 1.00 0.00 H new ATOM 0 HG23 VAL A 12 16.274 -8.144 -2.320 1.00 0.00 H new ATOM 186 N LEU A 13 12.587 -8.576 0.590 1.00 0.00 N ATOM 187 CA LEU A 13 11.597 -8.701 1.656 1.00 0.00 C ATOM 188 C LEU A 13 10.225 -9.026 1.072 1.00 0.00 C ATOM 189 O LEU A 13 9.372 -9.599 1.750 1.00 0.00 O ATOM 190 CB LEU A 13 11.513 -7.391 2.448 1.00 0.00 C ATOM 191 CG LEU A 13 12.887 -7.038 3.025 1.00 0.00 C ATOM 192 CD1 LEU A 13 12.793 -5.713 3.784 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.350 -8.140 3.982 1.00 0.00 C ATOM 0 H LEU A 13 12.743 -7.622 0.265 1.00 0.00 H new ATOM 0 HA LEU A 13 11.904 -9.510 2.319 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.164 -6.587 1.800 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.786 -7.490 3.254 1.00 0.00 H new ATOM 0 HG LEU A 13 13.605 -6.946 2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 13 13.770 -5.459 4.196 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.471 -4.925 3.103 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.071 -5.809 4.595 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.328 -7.882 4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.633 -8.239 4.797 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.419 -9.085 3.443 1.00 0.00 H new ATOM 205 N GLY A 14 10.021 -8.651 -0.187 1.00 0.00 N ATOM 206 CA GLY A 14 8.748 -8.901 -0.856 1.00 0.00 C ATOM 207 C GLY A 14 7.722 -7.829 -0.499 1.00 0.00 C ATOM 208 O GLY A 14 6.580 -7.874 -0.957 1.00 0.00 O ATOM 0 H GLY A 14 10.716 -8.175 -0.762 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.898 -8.920 -1.935 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.369 -9.882 -0.569 1.00 0.00 H new ATOM 212 N ILE A 15 8.139 -6.865 0.317 1.00 0.00 N ATOM 213 CA ILE A 15 7.250 -5.782 0.731 1.00 0.00 C ATOM 214 C ILE A 15 7.973 -4.440 0.656 1.00 0.00 C ATOM 215 O ILE A 15 9.184 -4.390 0.439 1.00 0.00 O ATOM 216 CB ILE A 15 6.736 -6.025 2.155 1.00 0.00 C ATOM 217 CG1 ILE A 15 7.903 -6.359 3.099 1.00 0.00 C ATOM 218 CG2 ILE A 15 5.755 -7.199 2.140 1.00 0.00 C ATOM 219 CD1 ILE A 15 8.776 -5.120 3.340 1.00 0.00 C ATOM 0 H ILE A 15 9.081 -6.811 0.703 1.00 0.00 H new ATOM 0 HA ILE A 15 6.398 -5.759 0.051 1.00 0.00 H new ATOM 0 HB ILE A 15 6.241 -5.121 2.510 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.515 -6.727 4.049 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.507 -7.158 2.670 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.386 -7.377 3.150 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.917 -6.965 1.483 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.262 -8.093 1.776 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.596 -5.377 4.010 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.180 -4.769 2.390 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.173 -4.332 3.791 1.00 0.00 H new ATOM 231 N CYS A 16 7.225 -3.354 0.830 1.00 0.00 N ATOM 232 CA CYS A 16 7.817 -2.021 0.777 1.00 0.00 C ATOM 233 C CYS A 16 8.331 -1.598 2.148 1.00 0.00 C ATOM 234 O CYS A 16 7.697 -1.863 3.170 1.00 0.00 O ATOM 235 CB CYS A 16 6.790 -0.998 0.281 1.00 0.00 C ATOM 236 SG CYS A 16 6.432 -1.288 -1.469 1.00 0.00 S ATOM 0 H CYS A 16 6.221 -3.369 1.007 1.00 0.00 H new ATOM 0 HA CYS A 16 8.656 -2.057 0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.874 -1.075 0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.173 0.013 0.421 1.00 0.00 H new ATOM 0 HG CYS A 16 5.559 -0.419 -1.883 1.00 0.00 H new ATOM 241 N THR A 17 9.482 -0.931 2.153 1.00 0.00 N ATOM 242 CA THR A 17 10.084 -0.460 3.394 1.00 0.00 C ATOM 243 C THR A 17 10.427 1.021 3.276 1.00 0.00 C ATOM 244 O THR A 17 10.591 1.544 2.174 1.00 0.00 O ATOM 245 CB THR A 17 11.353 -1.258 3.700 1.00 0.00 C ATOM 246 OG1 THR A 17 12.293 -1.071 2.651 1.00 0.00 O ATOM 247 CG2 THR A 17 11.008 -2.744 3.820 1.00 0.00 C ATOM 0 H THR A 17 10.015 -0.706 1.313 1.00 0.00 H new ATOM 0 HA THR A 17 9.370 -0.601 4.205 1.00 0.00 H new ATOM 0 HB THR A 17 11.783 -0.911 4.640 1.00 0.00 H new ATOM 0 HG1 THR A 17 13.107 -1.580 2.847 1.00 0.00 H new ATOM 0 HG21 THR A 17 11.913 -3.311 4.038 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.288 -2.886 4.626 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.577 -3.094 2.882 1.00 0.00 H new ATOM 255 N ILE A 18 10.529 1.694 4.416 1.00 0.00 N ATOM 256 CA ILE A 18 10.843 3.116 4.418 1.00 0.00 C ATOM 257 C ILE A 18 12.272 3.344 3.946 1.00 0.00 C ATOM 258 O ILE A 18 13.144 2.497 4.149 1.00 0.00 O ATOM 259 CB ILE A 18 10.675 3.686 5.830 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.489 5.206 5.762 1.00 0.00 C ATOM 261 CG2 ILE A 18 11.925 3.369 6.653 1.00 0.00 C ATOM 262 CD1 ILE A 18 10.106 5.733 7.146 1.00 0.00 C ATOM 0 H ILE A 18 10.400 1.283 5.341 1.00 0.00 H new ATOM 0 HA ILE A 18 10.159 3.623 3.738 1.00 0.00 H new ATOM 0 HB ILE A 18 9.798 3.237 6.296 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.409 5.681 5.421 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.714 5.457 5.038 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.810 3.773 7.659 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.060 2.289 6.709 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.797 3.819 6.179 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.973 6.814 7.100 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.175 5.267 7.468 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.896 5.495 7.858 1.00 0.00 H new