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= 0.419 K(o=0.87,f=-0.96) USER MOD Set 1.2: A 17 THR OG1 : rot -110:sc= 0.452 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 6.752 7.701 -0.007 1.00 0.00 N ATOM 84 CA GLY A 6 7.934 7.780 0.843 1.00 0.00 C ATOM 85 C GLY A 6 8.523 6.389 1.064 1.00 0.00 C ATOM 86 O GLY A 6 9.613 6.245 1.615 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.679 8.428 0.382 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.671 8.227 1.802 1.00 0.00 H new ATOM 90 N TYR A 7 7.791 5.369 0.616 1.00 0.00 N ATOM 91 CA TYR A 7 8.239 3.983 0.753 1.00 0.00 C ATOM 92 C TYR A 7 8.517 3.375 -0.619 1.00 0.00 C ATOM 93 O TYR A 7 7.790 3.633 -1.579 1.00 0.00 O ATOM 94 CB TYR A 7 7.170 3.149 1.468 1.00 0.00 C ATOM 95 CG TYR A 7 7.119 3.519 2.933 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.520 4.718 3.337 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.661 2.650 3.887 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.467 5.048 4.697 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.609 2.979 5.245 1.00 0.00 C ATOM 100 CZ TYR A 7 7.014 4.180 5.651 1.00 0.00 C ATOM 101 OH TYR A 7 6.962 4.506 6.991 1.00 0.00 O ATOM 0 H TYR A 7 6.887 5.476 0.156 1.00 0.00 H new ATOM 0 HA TYR A 7 9.157 3.978 1.341 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.197 3.319 1.008 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.393 2.088 1.360 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.099 5.387 2.601 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.120 1.724 3.574 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.004 5.972 5.011 1.00 0.00 H new ATOM 0 HE2 TYR A 7 8.027 2.308 5.980 1.00 0.00 H new ATOM 0 HH TYR A 7 7.385 3.796 7.517 1.00 0.00 H new ATOM 111 N ALA A 8 9.563 2.559 -0.696 1.00 0.00 N ATOM 112 CA ALA A 8 9.928 1.905 -1.948 1.00 0.00 C ATOM 113 C ALA A 8 9.651 0.408 -1.857 1.00 0.00 C ATOM 114 O ALA A 8 10.013 -0.240 -0.876 1.00 0.00 O ATOM 115 CB ALA A 8 11.411 2.132 -2.246 1.00 0.00 C ATOM 0 H ALA A 8 10.172 2.335 0.091 1.00 0.00 H new ATOM 0 HA ALA A 8 9.330 2.333 -2.752 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.673 1.640 -3.183 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.606 3.201 -2.331 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.012 1.717 -1.437 1.00 0.00 H new ATOM 121 N TYR A 9 8.999 -0.134 -2.880 1.00 0.00 N ATOM 122 CA TYR A 9 8.674 -1.555 -2.895 1.00 0.00 C ATOM 123 C TYR A 9 9.938 -2.404 -2.923 1.00 0.00 C ATOM 124 O TYR A 9 10.834 -2.170 -3.736 1.00 0.00 O ATOM 125 CB TYR A 9 7.821 -1.890 -4.116 1.00 0.00 C ATOM 126 CG TYR A 9 7.525 -3.372 -4.124 1.00 0.00 C ATOM 127 CD1 TYR A 9 6.533 -3.890 -3.283 1.00 0.00 C ATOM 128 CD2 TYR A 9 8.241 -4.230 -4.973 1.00 0.00 C ATOM 129 CE1 TYR A 9 6.254 -5.261 -3.291 1.00 0.00 C ATOM 130 CE2 TYR A 9 7.960 -5.601 -4.978 1.00 0.00 C ATOM 131 CZ TYR A 9 6.967 -6.117 -4.138 1.00 0.00 C ATOM 132 OH TYR A 9 6.691 -7.468 -4.146 1.00 0.00 O ATOM 0 H TYR A 9 8.688 0.383 -3.702 1.00 0.00 H new ATOM 0 HA TYR A 9 8.117 -1.778 -1.985 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.891 -1.321 -4.092 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.345 -1.607 -5.029 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.983 -3.231 -2.628 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.008 -3.833 -5.622 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.487 -5.659 -2.643 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.510 -6.262 -5.631 1.00 0.00 H new ATOM 0 HH TYR A 9 7.275 -7.917 -4.792 1.00 0.00 H new ATOM 142 N ASN A 10 9.992 -3.400 -2.045 1.00 0.00 N ATOM 143 CA ASN A 10 11.136 -4.298 -1.987 1.00 0.00 C ATOM 144 C ASN A 10 10.723 -5.707 -2.426 1.00 0.00 C ATOM 145 O ASN A 10 9.933 -6.353 -1.740 1.00 0.00 O ATOM 146 CB ASN A 10 11.681 -4.369 -0.564 1.00 0.00 C ATOM 147 CG ASN A 10 12.950 -3.542 -0.457 1.00 0.00 C ATOM 148 OD1 ASN A 10 12.903 -2.311 -0.509 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.093 -4.151 -0.323 1.00 0.00 N ATOM 0 H ASN A 10 9.258 -3.604 -1.366 1.00 0.00 H new ATOM 0 HA ASN A 10 11.906 -3.913 -2.656 1.00 0.00 H new ATOM 0 HB2 ASN A 10 10.935 -4.000 0.140 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.887 -5.405 -0.295 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.955 -3.610 -0.260 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.126 -5.170 -0.280 1.00 0.00 H new ATOM 156 N PRO A 11 11.218 -6.208 -3.538 1.00 0.00 N ATOM 157 CA PRO A 11 10.840 -7.567 -4.007 1.00 0.00 C ATOM 158 C PRO A 11 11.491 -8.654 -3.160 1.00 0.00 C ATOM 159 O PRO A 11 10.912 -9.719 -2.941 1.00 0.00 O ATOM 160 CB PRO A 11 11.320 -7.607 -5.459 1.00 0.00 C ATOM 161 CG PRO A 11 12.409 -6.592 -5.559 1.00 0.00 C ATOM 162 CD PRO A 11 12.182 -5.562 -4.449 1.00 0.00 C ATOM 0 HA PRO A 11 9.770 -7.755 -3.923 1.00 0.00 H new ATOM 0 HB2 PRO A 11 11.686 -8.599 -5.722 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.506 -7.375 -6.146 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.385 -7.065 -5.449 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.396 -6.111 -6.537 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.113 -5.320 -3.936 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.786 -4.628 -4.849 1.00 0.00 H new ATOM 170 N VAL A 12 12.695 -8.368 -2.671 1.00 0.00 N ATOM 171 CA VAL A 12 13.414 -9.317 -1.834 1.00 0.00 C ATOM 172 C VAL A 12 12.662 -9.555 -0.527 1.00 0.00 C ATOM 173 O VAL A 12 12.493 -10.695 -0.095 1.00 0.00 O ATOM 174 CB VAL A 12 14.815 -8.785 -1.529 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.483 -9.674 -0.477 1.00 0.00 C ATOM 176 CG2 VAL A 12 15.653 -8.797 -2.809 1.00 0.00 C ATOM 0 H VAL A 12 13.189 -7.492 -2.840 1.00 0.00 H new ATOM 0 HA VAL A 12 13.493 -10.262 -2.372 1.00 0.00 H new ATOM 0 HB VAL A 12 14.741 -7.766 -1.149 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.481 -9.294 -0.260 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.887 -9.669 0.435 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.557 -10.693 -0.856 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.652 -8.418 -2.593 1.00 0.00 H new ATOM 0 HG22 VAL A 12 15.725 -9.817 -3.187 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.179 -8.165 -3.560 1.00 0.00 H new ATOM 186 N LEU A 13 12.213 -8.468 0.097 1.00 0.00 N ATOM 187 CA LEU A 13 11.481 -8.568 1.355 1.00 0.00 C ATOM 188 C LEU A 13 10.016 -8.906 1.090 1.00 0.00 C ATOM 189 O LEU A 13 9.345 -9.508 1.929 1.00 0.00 O ATOM 190 CB LEU A 13 11.562 -7.244 2.120 1.00 0.00 C ATOM 191 CG LEU A 13 13.026 -6.873 2.378 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.090 -5.533 3.112 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.694 -7.954 3.234 1.00 0.00 C ATOM 0 H LEU A 13 12.342 -7.516 -0.245 1.00 0.00 H new ATOM 0 HA LEU A 13 11.932 -9.361 1.952 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.074 -6.454 1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.028 -7.329 3.066 1.00 0.00 H new ATOM 0 HG LEU A 13 13.549 -6.795 1.425 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.131 -5.268 3.296 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.622 -4.761 2.501 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.563 -5.613 4.063 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.735 -7.684 3.414 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.171 -8.038 4.187 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.652 -8.910 2.711 1.00 0.00 H new ATOM 205 N GLY A 14 9.528 -8.515 -0.084 1.00 0.00 N ATOM 206 CA GLY A 14 8.142 -8.780 -0.455 1.00 0.00 C ATOM 207 C GLY A 14 7.199 -7.732 0.133 1.00 0.00 C ATOM 208 O GLY A 14 5.982 -7.823 -0.029 1.00 0.00 O ATOM 0 H GLY A 14 10.068 -8.016 -0.791 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.049 -8.787 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.852 -9.770 -0.104 1.00 0.00 H new ATOM 212 N ILE A 15 7.767 -6.738 0.815 1.00 0.00 N ATOM 213 CA ILE A 15 6.963 -5.679 1.424 1.00 0.00 C ATOM 214 C ILE A 15 7.551 -4.306 1.108 1.00 0.00 C ATOM 215 O ILE A 15 8.628 -4.200 0.520 1.00 0.00 O ATOM 216 CB ILE A 15 6.871 -5.881 2.941 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.263 -6.149 3.533 1.00 0.00 C ATOM 218 CG2 ILE A 15 5.966 -7.078 3.234 1.00 0.00 C ATOM 219 CD1 ILE A 15 9.135 -4.892 3.441 1.00 0.00 C ATOM 0 H ILE A 15 8.772 -6.644 0.959 1.00 0.00 H new ATOM 0 HA ILE A 15 5.959 -5.729 1.004 1.00 0.00 H new ATOM 0 HB ILE A 15 6.461 -4.977 3.392 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.169 -6.458 4.574 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.740 -6.970 2.998 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.897 -7.227 4.312 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.972 -6.890 2.829 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.384 -7.972 2.771 1.00 0.00 H new ATOM 0 HD11 ILE A 15 10.118 -5.099 3.865 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.244 -4.601 2.396 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.664 -4.081 3.996 1.00 0.00 H new ATOM 231 N CYS A 16 6.832 -3.255 1.494 1.00 0.00 N ATOM 232 CA CYS A 16 7.287 -1.890 1.239 1.00 0.00 C ATOM 233 C CYS A 16 8.183 -1.413 2.385 1.00 0.00 C ATOM 234 O CYS A 16 7.875 -1.644 3.554 1.00 0.00 O ATOM 235 CB CYS A 16 6.076 -0.960 1.115 1.00 0.00 C ATOM 236 SG CYS A 16 4.919 -1.620 -0.117 1.00 0.00 S ATOM 0 H CYS A 16 5.938 -3.320 1.981 1.00 0.00 H new ATOM 0 HA CYS A 16 7.857 -1.873 0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.579 -0.865 2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.401 0.039 0.824 1.00 0.00 H new ATOM 0 HG CYS A 16 3.893 -0.828 -0.216 1.00 0.00 H new ATOM 241 N THR A 17 9.291 -0.750 2.045 1.00 0.00 N ATOM 242 CA THR A 17 10.219 -0.252 3.064 1.00 0.00 C ATOM 243 C THR A 17 10.528 1.223 2.856 1.00 0.00 C ATOM 244 O THR A 17 10.444 1.744 1.746 1.00 0.00 O ATOM 245 CB THR A 17 11.524 -1.049 3.024 1.00 0.00 C ATOM 246 OG1 THR A 17 12.130 -0.898 1.747 1.00 0.00 O ATOM 247 CG2 THR A 17 11.234 -2.526 3.283 1.00 0.00 C ATOM 0 H THR A 17 9.566 -0.547 1.084 1.00 0.00 H new ATOM 0 HA THR A 17 9.740 -0.375 4.035 1.00 0.00 H new ATOM 0 HB THR A 17 12.200 -0.677 3.794 1.00 0.00 H new ATOM 0 HG1 THR A 17 12.078 -1.746 1.258 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.166 -3.090 3.254 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.772 -2.640 4.264 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.557 -2.904 2.517 1.00 0.00 H new ATOM 255 N ILE A 18 10.888 1.884 3.947 1.00 0.00 N ATOM 256 CA ILE A 18 11.213 3.299 3.915 1.00 0.00 C ATOM 257 C ILE A 18 12.566 3.521 3.242 1.00 0.00 C ATOM 258 O ILE A 18 13.500 2.740 3.423 1.00 0.00 O ATOM 259 CB ILE A 18 11.220 3.834 5.354 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.647 5.261 5.400 1.00 0.00 C ATOM 261 CG2 ILE A 18 12.637 3.806 5.931 1.00 0.00 C ATOM 262 CD1 ILE A 18 11.441 6.208 4.495 1.00 0.00 C ATOM 0 H ILE A 18 10.962 1.457 4.871 1.00 0.00 H new ATOM 0 HA ILE A 18 10.465 3.838 3.333 1.00 0.00 H new ATOM 0 HB ILE A 18 10.588 3.189 5.964 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.603 5.246 5.088 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.668 5.631 6.425 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.622 4.189 6.951 1.00 0.00 H new ATOM 0 HG22 ILE A 18 13.009 2.781 5.933 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.291 4.428 5.320 1.00 0.00 H new ATOM 0 HD11 ILE A 18 11.012 7.208 4.549 1.00 0.00 H new ATOM 0 HD12 ILE A 18 12.480 6.241 4.824 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.398 5.850 3.466 1.00 0.00 H new