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= -0.0207 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= -1.04 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N GLY A 6 7.005 7.810 -0.060 1.00 0.00 N ATOM 84 CA GLY A 6 8.148 7.831 0.839 1.00 0.00 C ATOM 85 C GLY A 6 8.660 6.412 1.072 1.00 0.00 C ATOM 86 O GLY A 6 9.715 6.209 1.674 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.942 8.447 0.416 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.865 8.284 1.789 1.00 0.00 H new ATOM 90 N TYR A 7 7.903 5.434 0.574 1.00 0.00 N ATOM 91 CA TYR A 7 8.278 4.031 0.708 1.00 0.00 C ATOM 92 C TYR A 7 8.692 3.480 -0.651 1.00 0.00 C ATOM 93 O TYR A 7 8.171 3.908 -1.681 1.00 0.00 O ATOM 94 CB TYR A 7 7.100 3.221 1.252 1.00 0.00 C ATOM 95 CG TYR A 7 6.899 3.531 2.717 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.434 4.791 3.110 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.168 2.551 3.682 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.244 5.076 4.468 1.00 0.00 C ATOM 99 CE2 TYR A 7 6.975 2.837 5.040 1.00 0.00 C ATOM 100 CZ TYR A 7 6.516 4.099 5.433 1.00 0.00 C ATOM 101 OH TYR A 7 6.329 4.378 6.770 1.00 0.00 O ATOM 0 H TYR A 7 7.027 5.590 0.075 1.00 0.00 H new ATOM 0 HA TYR A 7 9.114 3.953 1.403 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.195 3.458 0.693 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.287 2.155 1.119 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.222 5.544 2.366 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.523 1.577 3.379 1.00 0.00 H new ATOM 0 HE1 TYR A 7 5.888 6.050 4.771 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.181 2.082 5.785 1.00 0.00 H new ATOM 0 HH TYR A 7 6.564 3.591 7.304 1.00 0.00 H new ATOM 111 N ALA A 8 9.634 2.543 -0.649 1.00 0.00 N ATOM 112 CA ALA A 8 10.115 1.954 -1.895 1.00 0.00 C ATOM 113 C ALA A 8 10.016 0.433 -1.858 1.00 0.00 C ATOM 114 O ALA A 8 10.368 -0.200 -0.863 1.00 0.00 O ATOM 115 CB ALA A 8 11.568 2.364 -2.134 1.00 0.00 C ATOM 0 H ALA A 8 10.077 2.177 0.194 1.00 0.00 H new ATOM 0 HA ALA A 8 9.488 2.321 -2.708 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.922 1.922 -3.065 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.633 3.450 -2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.186 2.013 -1.307 1.00 0.00 H new ATOM 121 N TYR A 9 9.539 -0.141 -2.956 1.00 0.00 N ATOM 122 CA TYR A 9 9.395 -1.589 -3.055 1.00 0.00 C ATOM 123 C TYR A 9 10.738 -2.283 -2.887 1.00 0.00 C ATOM 124 O TYR A 9 11.722 -1.918 -3.531 1.00 0.00 O ATOM 125 CB TYR A 9 8.806 -1.973 -4.411 1.00 0.00 C ATOM 126 CG TYR A 9 8.696 -3.478 -4.497 1.00 0.00 C ATOM 127 CD1 TYR A 9 7.650 -4.138 -3.841 1.00 0.00 C ATOM 128 CD2 TYR A 9 9.636 -4.214 -5.233 1.00 0.00 C ATOM 129 CE1 TYR A 9 7.542 -5.531 -3.920 1.00 0.00 C ATOM 130 CE2 TYR A 9 9.526 -5.608 -5.309 1.00 0.00 C ATOM 131 CZ TYR A 9 8.480 -6.265 -4.655 1.00 0.00 C ATOM 132 OH TYR A 9 8.372 -7.639 -4.732 1.00 0.00 O ATOM 0 H TYR A 9 9.246 0.372 -3.788 1.00 0.00 H new ATOM 0 HA TYR A 9 8.725 -1.910 -2.257 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.824 -1.517 -4.537 1.00 0.00 H new ATOM 0 HB3 TYR A 9 9.438 -1.596 -5.215 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.926 -3.572 -3.274 1.00 0.00 H new ATOM 0 HD2 TYR A 9 10.443 -3.707 -5.740 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.735 -6.040 -3.414 1.00 0.00 H new ATOM 0 HE2 TYR A 9 10.250 -6.176 -5.874 1.00 0.00 H new ATOM 0 HH TYR A 9 9.102 -7.994 -5.281 1.00 0.00 H new ATOM 142 N ASN A 10 10.761 -3.296 -2.027 1.00 0.00 N ATOM 143 CA ASN A 10 11.975 -4.061 -1.784 1.00 0.00 C ATOM 144 C ASN A 10 11.779 -5.510 -2.244 1.00 0.00 C ATOM 145 O ASN A 10 10.960 -6.227 -1.669 1.00 0.00 O ATOM 146 CB ASN A 10 12.312 -4.058 -0.295 1.00 0.00 C ATOM 147 CG ASN A 10 13.562 -3.227 -0.058 1.00 0.00 C ATOM 148 OD1 ASN A 10 13.554 -2.012 -0.255 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.649 -3.821 0.345 1.00 0.00 N ATOM 0 H ASN A 10 9.952 -3.605 -1.488 1.00 0.00 H new ATOM 0 HA ASN A 10 12.790 -3.602 -2.343 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.478 -3.650 0.276 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.469 -5.078 0.055 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.499 -3.279 0.499 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.650 -4.828 0.507 1.00 0.00 H new ATOM 156 N PRO A 11 12.485 -5.968 -3.255 1.00 0.00 N ATOM 157 CA PRO A 11 12.322 -7.365 -3.739 1.00 0.00 C ATOM 158 C PRO A 11 12.922 -8.367 -2.761 1.00 0.00 C ATOM 159 O PRO A 11 12.439 -9.491 -2.631 1.00 0.00 O ATOM 160 CB PRO A 11 13.038 -7.378 -5.092 1.00 0.00 C ATOM 161 CG PRO A 11 14.014 -6.249 -5.054 1.00 0.00 C ATOM 162 CD PRO A 11 13.509 -5.237 -4.025 1.00 0.00 C ATOM 0 HA PRO A 11 11.276 -7.659 -3.829 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.547 -8.328 -5.255 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.328 -7.253 -5.910 1.00 0.00 H new ATOM 0 HG2 PRO A 11 15.006 -6.609 -4.782 1.00 0.00 H new ATOM 0 HG3 PRO A 11 14.102 -5.785 -6.036 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.317 -4.890 -3.381 1.00 0.00 H new ATOM 0 HD3 PRO A 11 13.087 -4.356 -4.509 1.00 0.00 H new ATOM 170 N VAL A 12 13.967 -7.941 -2.060 1.00 0.00 N ATOM 171 CA VAL A 12 14.615 -8.795 -1.076 1.00 0.00 C ATOM 172 C VAL A 12 13.653 -9.116 0.064 1.00 0.00 C ATOM 173 O VAL A 12 13.548 -10.261 0.499 1.00 0.00 O ATOM 174 CB VAL A 12 15.860 -8.102 -0.519 1.00 0.00 C ATOM 175 CG1 VAL A 12 16.405 -8.905 0.665 1.00 0.00 C ATOM 176 CG2 VAL A 12 16.928 -8.020 -1.612 1.00 0.00 C ATOM 0 H VAL A 12 14.381 -7.014 -2.155 1.00 0.00 H new ATOM 0 HA VAL A 12 14.909 -9.725 -1.564 1.00 0.00 H new ATOM 0 HB VAL A 12 15.599 -7.097 -0.187 1.00 0.00 H new ATOM 0 HG11 VAL A 12 17.292 -8.411 1.062 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.645 -8.966 1.444 1.00 0.00 H new ATOM 0 HG13 VAL A 12 16.667 -9.910 0.333 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.816 -7.526 -1.217 1.00 0.00 H new ATOM 0 HG22 VAL A 12 17.189 -9.026 -1.942 1.00 0.00 H new ATOM 0 HG23 VAL A 12 16.541 -7.450 -2.456 1.00 0.00 H new ATOM 186 N LEU A 13 12.956 -8.087 0.545 1.00 0.00 N ATOM 187 CA LEU A 13 12.004 -8.264 1.638 1.00 0.00 C ATOM 188 C LEU A 13 10.645 -8.702 1.096 1.00 0.00 C ATOM 189 O LEU A 13 9.840 -9.294 1.814 1.00 0.00 O ATOM 190 CB LEU A 13 11.852 -6.952 2.414 1.00 0.00 C ATOM 191 CG LEU A 13 13.216 -6.490 2.936 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.054 -5.162 3.678 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.791 -7.539 3.895 1.00 0.00 C ATOM 0 H LEU A 13 13.032 -7.131 0.198 1.00 0.00 H new ATOM 0 HA LEU A 13 12.382 -9.038 2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.422 -6.186 1.769 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.163 -7.090 3.247 1.00 0.00 H new ATOM 0 HG LEU A 13 13.896 -6.361 2.094 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.024 -4.832 4.050 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.652 -4.412 2.997 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.370 -5.295 4.516 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.761 -7.204 4.262 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.111 -7.674 4.736 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.910 -8.486 3.369 1.00 0.00 H new ATOM 205 N GLY A 14 10.403 -8.415 -0.181 1.00 0.00 N ATOM 206 CA GLY A 14 9.146 -8.792 -0.822 1.00 0.00 C ATOM 207 C GLY A 14 8.035 -7.774 -0.557 1.00 0.00 C ATOM 208 O GLY A 14 6.914 -7.936 -1.036 1.00 0.00 O ATOM 0 H GLY A 14 11.058 -7.925 -0.790 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.302 -8.886 -1.897 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.834 -9.771 -0.458 1.00 0.00 H new ATOM 212 N ILE A 15 8.347 -6.726 0.202 1.00 0.00 N ATOM 213 CA ILE A 15 7.352 -5.698 0.504 1.00 0.00 C ATOM 214 C ILE A 15 7.986 -4.310 0.484 1.00 0.00 C ATOM 215 O ILE A 15 9.195 -4.174 0.294 1.00 0.00 O ATOM 216 CB ILE A 15 6.678 -5.976 1.862 1.00 0.00 C ATOM 217 CG1 ILE A 15 7.474 -5.357 3.026 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.571 -7.486 2.073 1.00 0.00 C ATOM 219 CD1 ILE A 15 8.942 -5.792 2.971 1.00 0.00 C ATOM 0 H ILE A 15 9.266 -6.566 0.614 1.00 0.00 H new ATOM 0 HA ILE A 15 6.583 -5.728 -0.268 1.00 0.00 H new ATOM 0 HB ILE A 15 5.687 -5.522 1.848 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.410 -4.270 2.979 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.035 -5.662 3.976 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.095 -7.686 3.033 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.974 -7.924 1.273 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.568 -7.926 2.064 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.486 -5.343 3.802 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.003 -6.878 3.042 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.383 -5.465 2.030 1.00 0.00 H new ATOM 231 N CYS A 16 7.165 -3.281 0.675 1.00 0.00 N ATOM 232 CA CYS A 16 7.668 -1.912 0.673 1.00 0.00 C ATOM 233 C CYS A 16 8.127 -1.493 2.064 1.00 0.00 C ATOM 234 O CYS A 16 7.485 -1.809 3.066 1.00 0.00 O ATOM 235 CB CYS A 16 6.585 -0.946 0.184 1.00 0.00 C ATOM 236 SG CYS A 16 6.264 -1.225 -1.577 1.00 0.00 S ATOM 0 H CYS A 16 6.161 -3.367 0.831 1.00 0.00 H new ATOM 0 HA CYS A 16 8.522 -1.875 -0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.669 -1.091 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.903 0.084 0.346 1.00 0.00 H new ATOM 0 HG CYS A 16 5.343 -0.404 -1.986 1.00 0.00 H new ATOM 241 N THR A 17 9.242 -0.771 2.109 1.00 0.00 N ATOM 242 CA THR A 17 9.793 -0.294 3.371 1.00 0.00 C ATOM 243 C THR A 17 10.071 1.202 3.285 1.00 0.00 C ATOM 244 O THR A 17 10.237 1.749 2.195 1.00 0.00 O ATOM 245 CB THR A 17 11.091 -1.039 3.690 1.00 0.00 C ATOM 246 OG1 THR A 17 12.044 -0.784 2.669 1.00 0.00 O ATOM 247 CG2 THR A 17 10.812 -2.541 3.771 1.00 0.00 C ATOM 0 H THR A 17 9.781 -0.504 1.286 1.00 0.00 H new ATOM 0 HA THR A 17 9.068 -0.480 4.164 1.00 0.00 H new ATOM 0 HB THR A 17 11.484 -0.694 4.646 1.00 0.00 H new ATOM 0 HG1 THR A 17 12.877 -1.259 2.873 1.00 0.00 H new ATOM 0 HG21 THR A 17 11.737 -3.071 3.998 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.081 -2.733 4.556 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.419 -2.890 2.816 1.00 0.00 H new ATOM 255 N ILE A 18 10.111 1.862 4.435 1.00 0.00 N ATOM 256 CA ILE A 18 10.362 3.296 4.466 1.00 0.00 C ATOM 257 C ILE A 18 11.790 3.591 4.024 1.00 0.00 C ATOM 258 O ILE A 18 12.694 2.789 4.254 1.00 0.00 O ATOM 259 CB ILE A 18 10.141 3.838 5.882 1.00 0.00 C ATOM 260 CG1 ILE A 18 9.891 5.351 5.831 1.00 0.00 C ATOM 261 CG2 ILE A 18 11.385 3.560 6.726 1.00 0.00 C ATOM 262 CD1 ILE A 18 9.458 5.839 7.214 1.00 0.00 C ATOM 0 H ILE A 18 9.974 1.432 5.350 1.00 0.00 H new ATOM 0 HA ILE A 18 9.669 3.785 3.781 1.00 0.00 H new ATOM 0 HB ILE A 18 9.274 3.347 6.324 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.796 5.870 5.517 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.120 5.579 5.095 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.233 3.944 7.735 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.563 2.485 6.769 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.247 4.052 6.276 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.280 6.914 7.181 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.542 5.328 7.510 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.244 5.624 7.938 1.00 0.00 H new