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 Set 1.1: A 10 ASN : amide:sc= 0.32 K(o=0.66,f=-0.26) USER MOD Set 1.2: A 17 THR OG1 : rot -118:sc= 0.337 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N GLY A 6 7.069 7.828 0.223 1.00 0.00 N ATOM 84 CA GLY A 6 8.145 7.789 1.206 1.00 0.00 C ATOM 85 C GLY A 6 8.648 6.363 1.404 1.00 0.00 C ATOM 86 O GLY A 6 9.652 6.137 2.080 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.966 8.427 0.878 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.790 8.189 2.156 1.00 0.00 H new ATOM 90 N TYR A 7 7.944 5.406 0.803 1.00 0.00 N ATOM 91 CA TYR A 7 8.320 3.999 0.906 1.00 0.00 C ATOM 92 C TYR A 7 8.638 3.428 -0.471 1.00 0.00 C ATOM 93 O TYR A 7 7.970 3.747 -1.455 1.00 0.00 O ATOM 94 CB TYR A 7 7.182 3.199 1.544 1.00 0.00 C ATOM 95 CG TYR A 7 7.103 3.527 3.016 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.618 4.772 3.433 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.516 2.584 3.963 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.551 5.073 4.799 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.449 2.883 5.327 1.00 0.00 C ATOM 100 CZ TYR A 7 6.968 4.129 5.747 1.00 0.00 C ATOM 101 OH TYR A 7 6.903 4.426 7.092 1.00 0.00 O ATOM 0 H TYR A 7 7.111 5.580 0.240 1.00 0.00 H new ATOM 0 HA TYR A 7 9.210 3.925 1.531 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.237 3.437 1.056 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.352 2.131 1.407 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.296 5.499 2.702 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.887 1.623 3.640 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.178 6.034 5.122 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.768 2.153 6.056 1.00 0.00 H new ATOM 0 HH TYR A 7 7.229 3.662 7.612 1.00 0.00 H new ATOM 111 N ALA A 8 9.659 2.579 -0.528 1.00 0.00 N ATOM 112 CA ALA A 8 10.064 1.958 -1.785 1.00 0.00 C ATOM 113 C ALA A 8 9.793 0.458 -1.743 1.00 0.00 C ATOM 114 O ALA A 8 10.123 -0.215 -0.767 1.00 0.00 O ATOM 115 CB ALA A 8 11.555 2.203 -2.032 1.00 0.00 C ATOM 0 H ALA A 8 10.220 2.306 0.279 1.00 0.00 H new ATOM 0 HA ALA A 8 9.486 2.402 -2.596 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.850 1.736 -2.972 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.744 3.275 -2.084 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.135 1.772 -1.216 1.00 0.00 H new ATOM 121 N TYR A 9 9.185 -0.057 -2.805 1.00 0.00 N ATOM 122 CA TYR A 9 8.869 -1.478 -2.872 1.00 0.00 C ATOM 123 C TYR A 9 10.136 -2.321 -2.869 1.00 0.00 C ATOM 124 O TYR A 9 11.063 -2.069 -3.641 1.00 0.00 O ATOM 125 CB TYR A 9 8.071 -1.785 -4.139 1.00 0.00 C ATOM 126 CG TYR A 9 7.779 -3.267 -4.193 1.00 0.00 C ATOM 127 CD1 TYR A 9 6.775 -3.808 -3.382 1.00 0.00 C ATOM 128 CD2 TYR A 9 8.509 -4.099 -5.052 1.00 0.00 C ATOM 129 CE1 TYR A 9 6.499 -5.180 -3.428 1.00 0.00 C ATOM 130 CE2 TYR A 9 8.233 -5.471 -5.099 1.00 0.00 C ATOM 131 CZ TYR A 9 7.228 -6.010 -4.288 1.00 0.00 C ATOM 132 OH TYR A 9 6.957 -7.364 -4.334 1.00 0.00 O ATOM 0 H TYR A 9 8.903 0.482 -3.624 1.00 0.00 H new ATOM 0 HA TYR A 9 8.275 -1.726 -1.992 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.140 -1.218 -4.144 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.634 -1.480 -5.021 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.212 -3.167 -2.720 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.284 -3.682 -5.678 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.725 -5.597 -2.801 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.795 -6.113 -5.761 1.00 0.00 H new ATOM 0 HH TYR A 9 7.552 -7.795 -4.983 1.00 0.00 H new ATOM 142 N ASN A 10 10.158 -3.334 -2.010 1.00 0.00 N ATOM 143 CA ASN A 10 11.302 -4.230 -1.922 1.00 0.00 C ATOM 144 C ASN A 10 10.916 -5.623 -2.430 1.00 0.00 C ATOM 145 O ASN A 10 10.100 -6.296 -1.800 1.00 0.00 O ATOM 146 CB ASN A 10 11.776 -4.348 -0.478 1.00 0.00 C ATOM 147 CG ASN A 10 13.032 -3.517 -0.284 1.00 0.00 C ATOM 148 OD1 ASN A 10 12.979 -2.288 -0.295 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.172 -4.125 -0.119 1.00 0.00 N ATOM 0 H ASN A 10 9.398 -3.554 -1.367 1.00 0.00 H new ATOM 0 HA ASN A 10 12.105 -3.820 -2.535 1.00 0.00 H new ATOM 0 HB2 ASN A 10 10.994 -4.007 0.201 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.977 -5.391 -0.235 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.027 -3.582 0.002 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.210 -5.144 -0.111 1.00 0.00 H new ATOM 156 N PRO A 11 11.457 -6.079 -3.538 1.00 0.00 N ATOM 157 CA PRO A 11 11.107 -7.422 -4.072 1.00 0.00 C ATOM 158 C PRO A 11 11.732 -8.534 -3.238 1.00 0.00 C ATOM 159 O PRO A 11 11.158 -9.614 -3.092 1.00 0.00 O ATOM 160 CB PRO A 11 11.641 -7.402 -5.505 1.00 0.00 C ATOM 161 CG PRO A 11 12.732 -6.385 -5.521 1.00 0.00 C ATOM 162 CD PRO A 11 12.455 -5.399 -4.384 1.00 0.00 C ATOM 0 HA PRO A 11 10.036 -7.623 -4.039 1.00 0.00 H new ATOM 0 HB2 PRO A 11 12.017 -8.383 -5.795 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.853 -7.141 -6.212 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.703 -6.862 -5.388 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.760 -5.867 -6.480 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.363 -5.174 -3.824 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.073 -4.452 -4.765 1.00 0.00 H new ATOM 170 N VAL A 12 12.906 -8.253 -2.681 1.00 0.00 N ATOM 171 CA VAL A 12 13.596 -9.225 -1.845 1.00 0.00 C ATOM 172 C VAL A 12 12.787 -9.514 -0.584 1.00 0.00 C ATOM 173 O VAL A 12 12.619 -10.670 -0.195 1.00 0.00 O ATOM 174 CB VAL A 12 14.977 -8.694 -1.458 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.603 -9.616 -0.411 1.00 0.00 C ATOM 176 CG2 VAL A 12 15.873 -8.652 -2.698 1.00 0.00 C ATOM 0 H VAL A 12 13.396 -7.365 -2.793 1.00 0.00 H new ATOM 0 HA VAL A 12 13.709 -10.150 -2.411 1.00 0.00 H new ATOM 0 HB VAL A 12 14.877 -7.690 -1.046 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.587 -9.238 -0.135 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.966 -9.648 0.473 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.703 -10.620 -0.823 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.857 -8.274 -2.423 1.00 0.00 H new ATOM 0 HG22 VAL A 12 15.972 -9.657 -3.109 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.428 -7.996 -3.446 1.00 0.00 H new ATOM 186 N LEU A 13 12.291 -8.455 0.052 1.00 0.00 N ATOM 187 CA LEU A 13 11.505 -8.607 1.272 1.00 0.00 C ATOM 188 C LEU A 13 10.052 -8.929 0.932 1.00 0.00 C ATOM 189 O LEU A 13 9.347 -9.567 1.715 1.00 0.00 O ATOM 190 CB LEU A 13 11.557 -7.319 2.102 1.00 0.00 C ATOM 191 CG LEU A 13 13.011 -6.964 2.433 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.047 -5.662 3.236 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.646 -8.086 3.259 1.00 0.00 C ATOM 0 H LEU A 13 12.418 -7.491 -0.255 1.00 0.00 H new ATOM 0 HA LEU A 13 11.929 -9.427 1.851 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.092 -6.502 1.550 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.987 -7.447 3.022 1.00 0.00 H new ATOM 0 HG LEU A 13 13.569 -6.840 1.505 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.081 -5.409 3.472 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.602 -4.859 2.648 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.484 -5.789 4.161 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.679 -7.827 3.491 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.088 -8.216 4.186 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.624 -9.015 2.689 1.00 0.00 H new ATOM 205 N GLY A 14 9.611 -8.485 -0.243 1.00 0.00 N ATOM 206 CA GLY A 14 8.239 -8.734 -0.679 1.00 0.00 C ATOM 207 C GLY A 14 7.271 -7.714 -0.081 1.00 0.00 C ATOM 208 O GLY A 14 6.061 -7.805 -0.286 1.00 0.00 O ATOM 0 H GLY A 14 10.178 -7.956 -0.905 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.188 -8.692 -1.767 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.939 -9.739 -0.384 1.00 0.00 H new ATOM 212 N ILE A 15 7.810 -6.748 0.660 1.00 0.00 N ATOM 213 CA ILE A 15 6.981 -5.719 1.285 1.00 0.00 C ATOM 214 C ILE A 15 7.572 -4.330 1.051 1.00 0.00 C ATOM 215 O ILE A 15 8.675 -4.195 0.520 1.00 0.00 O ATOM 216 CB ILE A 15 6.841 -5.983 2.790 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.216 -6.264 3.416 1.00 0.00 C ATOM 218 CG2 ILE A 15 5.939 -7.201 3.002 1.00 0.00 C ATOM 219 CD1 ILE A 15 9.078 -4.995 3.416 1.00 0.00 C ATOM 0 H ILE A 15 8.809 -6.656 0.842 1.00 0.00 H new ATOM 0 HA ILE A 15 5.993 -5.757 0.827 1.00 0.00 H new ATOM 0 HB ILE A 15 6.408 -5.102 3.265 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.090 -6.625 4.437 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.721 -7.053 2.859 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.835 -7.395 4.069 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.957 -7.006 2.571 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.382 -8.071 2.517 1.00 0.00 H new ATOM 0 HD11 ILE A 15 10.048 -5.214 3.863 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.220 -4.652 2.391 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.580 -4.217 3.994 1.00 0.00 H new ATOM 231 N CYS A 16 6.827 -3.301 1.444 1.00 0.00 N ATOM 232 CA CYS A 16 7.287 -1.926 1.269 1.00 0.00 C ATOM 233 C CYS A 16 8.122 -1.492 2.472 1.00 0.00 C ATOM 234 O CYS A 16 7.767 -1.781 3.615 1.00 0.00 O ATOM 235 CB CYS A 16 6.086 -0.984 1.130 1.00 0.00 C ATOM 236 SG CYS A 16 5.081 -1.471 -0.296 1.00 0.00 S ATOM 0 H CYS A 16 5.910 -3.391 1.882 1.00 0.00 H new ATOM 0 HA CYS A 16 7.897 -1.879 0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.483 -1.013 2.038 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.431 0.043 1.009 1.00 0.00 H new ATOM 0 HG CYS A 16 4.064 -0.668 -0.405 1.00 0.00 H new ATOM 241 N THR A 17 9.226 -0.795 2.208 1.00 0.00 N ATOM 242 CA THR A 17 10.097 -0.320 3.282 1.00 0.00 C ATOM 243 C THR A 17 10.351 1.174 3.141 1.00 0.00 C ATOM 244 O THR A 17 10.273 1.728 2.045 1.00 0.00 O ATOM 245 CB THR A 17 11.428 -1.074 3.252 1.00 0.00 C ATOM 246 OG1 THR A 17 12.071 -0.848 2.005 1.00 0.00 O ATOM 247 CG2 THR A 17 11.174 -2.571 3.438 1.00 0.00 C ATOM 0 H THR A 17 9.537 -0.548 1.268 1.00 0.00 H new ATOM 0 HA THR A 17 9.601 -0.504 4.235 1.00 0.00 H new ATOM 0 HB THR A 17 12.067 -0.716 4.059 1.00 0.00 H new ATOM 0 HG1 THR A 17 12.176 -1.700 1.532 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.123 -3.107 3.416 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.683 -2.740 4.397 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.534 -2.934 2.634 1.00 0.00 H new ATOM 255 N ILE A 18 10.636 1.824 4.263 1.00 0.00 N ATOM 256 CA ILE A 18 10.879 3.259 4.262 1.00 0.00 C ATOM 257 C ILE A 18 12.232 3.572 3.636 1.00 0.00 C ATOM 258 O ILE A 18 13.165 2.771 3.714 1.00 0.00 O ATOM 259 CB ILE A 18 10.837 3.792 5.697 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.491 5.287 5.692 1.00 0.00 C ATOM 261 CG2 ILE A 18 12.206 3.593 6.350 1.00 0.00 C ATOM 262 CD1 ILE A 18 10.272 5.762 7.129 1.00 0.00 C ATOM 0 H ILE A 18 10.704 1.382 5.180 1.00 0.00 H new ATOM 0 HA ILE A 18 10.101 3.744 3.672 1.00 0.00 H new ATOM 0 HB ILE A 18 10.076 3.250 6.258 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.296 5.856 5.228 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.594 5.462 5.099 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.180 3.971 7.372 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.452 2.531 6.362 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.962 4.134 5.782 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.026 6.824 7.128 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.452 5.200 7.577 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.181 5.601 7.708 1.00 0.00 H new