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= 0.169 K(o=0.35,f=-0.16) USER MOD Set 1.2: A 17 THR OG1 : rot -108:sc= 0.178 USER MOD Single : A 7 TYR OH : rot 180:sc=-0.00349 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 6.659 7.735 -0.308 1.00 0.00 N ATOM 84 CA GLY A 6 7.918 7.861 0.415 1.00 0.00 C ATOM 85 C GLY A 6 8.526 6.482 0.661 1.00 0.00 C ATOM 86 O GLY A 6 9.659 6.362 1.131 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.613 8.476 -0.156 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.751 8.367 1.366 1.00 0.00 H new ATOM 90 N TYR A 7 7.760 5.445 0.329 1.00 0.00 N ATOM 91 CA TYR A 7 8.210 4.066 0.498 1.00 0.00 C ATOM 92 C TYR A 7 8.413 3.411 -0.863 1.00 0.00 C ATOM 93 O TYR A 7 7.651 3.657 -1.798 1.00 0.00 O ATOM 94 CB TYR A 7 7.178 3.272 1.305 1.00 0.00 C ATOM 95 CG TYR A 7 7.256 3.672 2.760 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.870 4.959 3.154 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.710 2.756 3.716 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.943 5.331 4.502 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.783 3.127 5.064 1.00 0.00 C ATOM 100 CZ TYR A 7 7.402 4.415 5.457 1.00 0.00 C ATOM 101 OH TYR A 7 7.475 4.782 6.784 1.00 0.00 O ATOM 0 H TYR A 7 6.821 5.535 -0.060 1.00 0.00 H new ATOM 0 HA TYR A 7 9.158 4.070 1.036 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.176 3.460 0.919 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.364 2.203 1.201 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.516 5.665 2.418 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.004 1.762 3.413 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.645 6.324 4.805 1.00 0.00 H new ATOM 0 HE2 TYR A 7 8.133 2.419 5.801 1.00 0.00 H new ATOM 0 HH TYR A 7 7.813 4.030 7.313 1.00 0.00 H new ATOM 111 N ALA A 8 9.444 2.578 -0.965 1.00 0.00 N ATOM 112 CA ALA A 8 9.743 1.892 -2.218 1.00 0.00 C ATOM 113 C ALA A 8 9.504 0.394 -2.078 1.00 0.00 C ATOM 114 O ALA A 8 9.922 -0.224 -1.099 1.00 0.00 O ATOM 115 CB ALA A 8 11.201 2.141 -2.613 1.00 0.00 C ATOM 0 H ALA A 8 10.083 2.362 -0.200 1.00 0.00 H new ATOM 0 HA ALA A 8 9.083 2.284 -2.992 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.417 1.626 -3.549 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.366 3.211 -2.741 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.859 1.764 -1.831 1.00 0.00 H new ATOM 121 N TYR A 9 8.828 -0.185 -3.064 1.00 0.00 N ATOM 122 CA TYR A 9 8.536 -1.612 -3.041 1.00 0.00 C ATOM 123 C TYR A 9 9.819 -2.430 -3.088 1.00 0.00 C ATOM 124 O TYR A 9 10.680 -2.202 -3.938 1.00 0.00 O ATOM 125 CB TYR A 9 7.655 -1.990 -4.230 1.00 0.00 C ATOM 126 CG TYR A 9 7.413 -3.482 -4.215 1.00 0.00 C ATOM 127 CD1 TYR A 9 6.523 -4.035 -3.286 1.00 0.00 C ATOM 128 CD2 TYR A 9 8.075 -4.313 -5.131 1.00 0.00 C ATOM 129 CE1 TYR A 9 6.294 -5.415 -3.273 1.00 0.00 C ATOM 130 CE2 TYR A 9 7.845 -5.692 -5.115 1.00 0.00 C ATOM 131 CZ TYR A 9 6.953 -6.243 -4.187 1.00 0.00 C ATOM 132 OH TYR A 9 6.727 -7.605 -4.173 1.00 0.00 O ATOM 0 H TYR A 9 8.474 0.308 -3.884 1.00 0.00 H new ATOM 0 HA TYR A 9 8.011 -1.831 -2.112 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.707 -1.455 -4.180 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.137 -1.697 -5.163 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.014 -3.396 -2.580 1.00 0.00 H new ATOM 0 HD2 TYR A 9 8.762 -3.888 -5.848 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.608 -5.841 -2.556 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.356 -6.333 -5.819 1.00 0.00 H new ATOM 0 HH TYR A 9 7.263 -8.033 -4.873 1.00 0.00 H new ATOM 142 N ASN A 10 9.927 -3.394 -2.179 1.00 0.00 N ATOM 143 CA ASN A 10 11.095 -4.261 -2.128 1.00 0.00 C ATOM 144 C ASN A 10 10.702 -5.702 -2.471 1.00 0.00 C ATOM 145 O ASN A 10 9.974 -6.332 -1.706 1.00 0.00 O ATOM 146 CB ASN A 10 11.707 -4.238 -0.731 1.00 0.00 C ATOM 147 CG ASN A 10 12.924 -3.329 -0.722 1.00 0.00 C ATOM 148 OD1 ASN A 10 12.796 -2.108 -0.811 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.109 -3.863 -0.633 1.00 0.00 N ATOM 0 H ASN A 10 9.221 -3.593 -1.470 1.00 0.00 H new ATOM 0 HA ASN A 10 11.822 -3.897 -2.854 1.00 0.00 H new ATOM 0 HB2 ASN A 10 10.972 -3.886 -0.007 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.992 -5.247 -0.431 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.938 -3.269 -0.637 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.208 -4.876 -0.559 1.00 0.00 H new ATOM 156 N PRO A 11 11.149 -6.245 -3.582 1.00 0.00 N ATOM 157 CA PRO A 11 10.792 -7.639 -3.959 1.00 0.00 C ATOM 158 C PRO A 11 11.538 -8.656 -3.104 1.00 0.00 C ATOM 159 O PRO A 11 11.018 -9.729 -2.795 1.00 0.00 O ATOM 160 CB PRO A 11 11.179 -7.738 -5.435 1.00 0.00 C ATOM 161 CG PRO A 11 12.221 -6.693 -5.658 1.00 0.00 C ATOM 162 CD PRO A 11 12.038 -5.622 -4.580 1.00 0.00 C ATOM 0 HA PRO A 11 9.737 -7.859 -3.797 1.00 0.00 H new ATOM 0 HB2 PRO A 11 11.564 -8.730 -5.672 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.314 -7.570 -6.077 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.219 -7.128 -5.600 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.120 -6.257 -6.652 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.993 -5.338 -4.138 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.596 -4.715 -4.993 1.00 0.00 H new ATOM 170 N VAL A 12 12.758 -8.300 -2.715 1.00 0.00 N ATOM 171 CA VAL A 12 13.571 -9.177 -1.882 1.00 0.00 C ATOM 172 C VAL A 12 12.917 -9.375 -0.517 1.00 0.00 C ATOM 173 O VAL A 12 12.835 -10.495 -0.014 1.00 0.00 O ATOM 174 CB VAL A 12 14.965 -8.578 -1.699 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.735 -9.386 -0.656 1.00 0.00 C ATOM 176 CG2 VAL A 12 15.717 -8.619 -3.032 1.00 0.00 C ATOM 0 H VAL A 12 13.203 -7.416 -2.962 1.00 0.00 H new ATOM 0 HA VAL A 12 13.654 -10.144 -2.377 1.00 0.00 H new ATOM 0 HB VAL A 12 14.874 -7.545 -1.364 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.729 -8.958 -0.526 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.201 -9.357 0.294 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.825 -10.419 -0.991 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.711 -8.192 -2.902 1.00 0.00 H new ATOM 0 HG22 VAL A 12 15.807 -9.652 -3.367 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.169 -8.042 -3.777 1.00 0.00 H new ATOM 186 N LEU A 13 12.458 -8.276 0.078 1.00 0.00 N ATOM 187 CA LEU A 13 11.818 -8.340 1.389 1.00 0.00 C ATOM 188 C LEU A 13 10.356 -8.764 1.248 1.00 0.00 C ATOM 189 O LEU A 13 9.767 -9.318 2.175 1.00 0.00 O ATOM 190 CB LEU A 13 11.894 -6.975 2.080 1.00 0.00 C ATOM 191 CG LEU A 13 13.355 -6.530 2.213 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.404 -5.153 2.876 1.00 0.00 C ATOM 193 CD2 LEU A 13 14.129 -7.534 3.071 1.00 0.00 C ATOM 0 H LEU A 13 12.516 -7.340 -0.322 1.00 0.00 H new ATOM 0 HA LEU A 13 12.344 -9.078 1.994 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.332 -6.237 1.507 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.432 -7.032 3.066 1.00 0.00 H new ATOM 0 HG LEU A 13 13.808 -6.480 1.223 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.441 -4.832 2.973 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.858 -4.435 2.264 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.948 -5.209 3.864 1.00 0.00 H new ATOM 0 HD21 LEU A 13 15.166 -7.212 3.161 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.678 -7.589 4.062 1.00 0.00 H new ATOM 0 HD23 LEU A 13 14.094 -8.517 2.601 1.00 0.00 H new ATOM 205 N GLY A 14 9.781 -8.510 0.074 1.00 0.00 N ATOM 206 CA GLY A 14 8.393 -8.883 -0.194 1.00 0.00 C ATOM 207 C GLY A 14 7.395 -7.827 0.293 1.00 0.00 C ATOM 208 O GLY A 14 6.185 -8.012 0.156 1.00 0.00 O ATOM 0 H GLY A 14 10.252 -8.049 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.262 -9.035 -1.265 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.176 -9.834 0.292 1.00 0.00 H new ATOM 212 N ILE A 15 7.891 -6.724 0.851 1.00 0.00 N ATOM 213 CA ILE A 15 7.002 -5.664 1.334 1.00 0.00 C ATOM 214 C ILE A 15 7.557 -4.285 0.991 1.00 0.00 C ATOM 215 O ILE A 15 8.630 -4.166 0.396 1.00 0.00 O ATOM 216 CB ILE A 15 6.766 -5.791 2.850 1.00 0.00 C ATOM 217 CG1 ILE A 15 7.887 -5.105 3.651 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.703 -7.270 3.234 1.00 0.00 C ATOM 219 CD1 ILE A 15 9.260 -5.592 3.185 1.00 0.00 C ATOM 0 H ILE A 15 8.886 -6.540 0.979 1.00 0.00 H new ATOM 0 HA ILE A 15 6.043 -5.779 0.829 1.00 0.00 H new ATOM 0 HB ILE A 15 5.823 -5.299 3.089 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.818 -4.024 3.529 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.762 -5.315 4.713 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.536 -7.360 4.307 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.885 -7.751 2.698 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.643 -7.755 2.971 1.00 0.00 H new ATOM 0 HD11 ILE A 15 10.038 -5.095 3.764 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.332 -6.670 3.330 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.389 -5.359 2.128 1.00 0.00 H new ATOM 231 N CYS A 16 6.821 -3.245 1.371 1.00 0.00 N ATOM 232 CA CYS A 16 7.247 -1.877 1.098 1.00 0.00 C ATOM 233 C CYS A 16 8.116 -1.365 2.245 1.00 0.00 C ATOM 234 O CYS A 16 7.785 -1.564 3.415 1.00 0.00 O ATOM 235 CB CYS A 16 6.021 -0.972 0.946 1.00 0.00 C ATOM 236 SG CYS A 16 4.876 -1.693 -0.263 1.00 0.00 S ATOM 0 H CYS A 16 5.932 -3.322 1.866 1.00 0.00 H new ATOM 0 HA CYS A 16 7.824 -1.864 0.173 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.522 -0.854 1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.329 0.022 0.622 1.00 0.00 H new ATOM 0 HG CYS A 16 3.836 -0.924 -0.388 1.00 0.00 H new ATOM 241 N THR A 17 9.227 -0.707 1.907 1.00 0.00 N ATOM 242 CA THR A 17 10.131 -0.176 2.927 1.00 0.00 C ATOM 243 C THR A 17 10.413 1.302 2.684 1.00 0.00 C ATOM 244 O THR A 17 10.313 1.790 1.558 1.00 0.00 O ATOM 245 CB THR A 17 11.446 -0.959 2.917 1.00 0.00 C ATOM 246 OG1 THR A 17 12.065 -0.829 1.644 1.00 0.00 O ATOM 247 CG2 THR A 17 11.166 -2.435 3.205 1.00 0.00 C ATOM 0 H THR A 17 9.519 -0.531 0.946 1.00 0.00 H new ATOM 0 HA THR A 17 9.651 -0.283 3.900 1.00 0.00 H new ATOM 0 HB THR A 17 12.111 -0.563 3.685 1.00 0.00 H new ATOM 0 HG1 THR A 17 11.995 -1.677 1.158 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.103 -2.991 3.198 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.694 -2.532 4.183 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.501 -2.835 2.440 1.00 0.00 H new ATOM 255 N ILE A 18 10.756 2.013 3.755 1.00 0.00 N ATOM 256 CA ILE A 18 11.038 3.441 3.659 1.00 0.00 C ATOM 257 C ILE A 18 12.369 3.675 2.954 1.00 0.00 C ATOM 258 O ILE A 18 13.252 2.818 2.978 1.00 0.00 O ATOM 259 CB ILE A 18 11.082 4.057 5.062 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.840 5.570 4.979 1.00 0.00 C ATOM 261 CG2 ILE A 18 12.453 3.801 5.688 1.00 0.00 C ATOM 262 CD1 ILE A 18 10.706 6.142 6.391 1.00 0.00 C ATOM 0 H ILE A 18 10.845 1.626 4.694 1.00 0.00 H new ATOM 0 HA ILE A 18 10.246 3.915 3.079 1.00 0.00 H new ATOM 0 HB ILE A 18 10.304 3.601 5.675 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.665 6.053 4.456 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.936 5.774 4.405 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.485 4.239 6.686 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.627 2.727 5.757 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.226 4.254 5.068 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.534 7.217 6.333 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.866 5.667 6.898 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.622 5.951 6.950 1.00 0.00 H new