USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 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 258 THR OG1 : rot -94:sc= 1.06 USER MOD Single : A 259 THR OG1 : rot -83:sc= 1.27 USER MOD Single : A 262 THR OG1 : rot 76:sc= 1.27 USER MOD Single : A 263 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 253 0.709 -5.236 -4.852 1.00 0.64 N ATOM 62 CA VAL A 253 1.835 -4.337 -4.642 1.00 0.69 C ATOM 63 C VAL A 253 1.739 -3.121 -5.561 1.00 0.62 C ATOM 64 O VAL A 253 1.922 -1.987 -5.118 1.00 0.62 O ATOM 65 CB VAL A 253 3.176 -5.061 -4.859 1.00 0.85 C ATOM 66 CG1 VAL A 253 4.339 -4.153 -4.495 1.00 0.94 C ATOM 67 CG2 VAL A 253 3.214 -6.344 -4.041 1.00 0.95 C ATOM 0 HA VAL A 253 1.794 -3.997 -3.607 1.00 0.69 H new ATOM 0 HB VAL A 253 3.269 -5.319 -5.914 1.00 0.85 H new ATOM 0 HG11 VAL A 253 5.278 -4.683 -4.655 1.00 0.94 H new ATOM 0 HG12 VAL A 253 4.314 -3.261 -5.121 1.00 0.94 H new ATOM 0 HG13 VAL A 253 4.260 -3.863 -3.447 1.00 0.94 H new ATOM 0 HG21 VAL A 253 4.166 -6.849 -4.201 1.00 0.95 H new ATOM 0 HG22 VAL A 253 3.103 -6.105 -2.983 1.00 0.95 H new ATOM 0 HG23 VAL A 253 2.399 -6.998 -4.352 1.00 0.95 H new ATOM 77 N GLY A 254 1.422 -3.367 -6.832 1.00 0.64 N ATOM 78 CA GLY A 254 1.274 -2.281 -7.789 1.00 0.67 C ATOM 79 C GLY A 254 0.194 -1.302 -7.362 1.00 0.56 C ATOM 80 O GLY A 254 0.417 -0.091 -7.325 1.00 0.56 O ATOM 0 H GLY A 254 1.265 -4.299 -7.216 1.00 0.64 H new ATOM 0 HA2 GLY A 254 2.223 -1.755 -7.892 1.00 0.67 H new ATOM 0 HA3 GLY A 254 1.028 -2.690 -8.769 1.00 0.67 H new ATOM 84 N LEU A 255 -0.971 -1.837 -7.000 1.00 0.51 N ATOM 85 CA LEU A 255 -2.087 -1.019 -6.533 1.00 0.49 C ATOM 86 C LEU A 255 -1.708 -0.256 -5.272 1.00 0.42 C ATOM 87 O LEU A 255 -2.011 0.930 -5.129 1.00 0.45 O ATOM 88 CB LEU A 255 -3.304 -1.885 -6.242 1.00 0.56 C ATOM 89 CG LEU A 255 -4.318 -1.958 -7.371 1.00 0.71 C ATOM 90 CD1 LEU A 255 -5.478 -2.850 -6.970 1.00 0.80 C ATOM 91 CD2 LEU A 255 -4.802 -0.560 -7.724 1.00 0.89 C ATOM 0 H LEU A 255 -1.166 -2.838 -7.022 1.00 0.51 H new ATOM 0 HA LEU A 255 -2.328 -0.309 -7.324 1.00 0.49 H new ATOM 0 HB2 LEU A 255 -2.967 -2.895 -6.010 1.00 0.56 H new ATOM 0 HB3 LEU A 255 -3.801 -1.502 -5.351 1.00 0.56 H new ATOM 0 HG LEU A 255 -3.845 -2.390 -8.253 1.00 0.71 H new ATOM 0 HD11 LEU A 255 -6.200 -2.896 -7.785 1.00 0.80 H new ATOM 0 HD12 LEU A 255 -5.109 -3.853 -6.755 1.00 0.80 H new ATOM 0 HD13 LEU A 255 -5.960 -2.443 -6.081 1.00 0.80 H new ATOM 0 HD21 LEU A 255 -5.529 -0.620 -8.534 1.00 0.89 H new ATOM 0 HD22 LEU A 255 -5.269 -0.105 -6.850 1.00 0.89 H new ATOM 0 HD23 LEU A 255 -3.955 0.049 -8.041 1.00 0.89 H new ATOM 103 N GLY A 256 -1.045 -0.948 -4.356 1.00 0.41 N ATOM 104 CA GLY A 256 -0.640 -0.322 -3.120 1.00 0.44 C ATOM 105 C GLY A 256 0.327 0.837 -3.329 1.00 0.41 C ATOM 106 O GLY A 256 0.083 1.942 -2.847 1.00 0.42 O ATOM 0 H GLY A 256 -0.782 -1.929 -4.449 1.00 0.41 H new ATOM 0 HA2 GLY A 256 -1.524 0.040 -2.596 1.00 0.44 H new ATOM 0 HA3 GLY A 256 -0.171 -1.068 -2.478 1.00 0.44 H new ATOM 110 N ILE A 257 1.421 0.602 -4.053 1.00 0.46 N ATOM 111 CA ILE A 257 2.398 1.665 -4.297 1.00 0.51 C ATOM 112 C ILE A 257 1.801 2.815 -5.118 1.00 0.45 C ATOM 113 O ILE A 257 2.067 3.979 -4.830 1.00 0.46 O ATOM 114 CB ILE A 257 3.702 1.139 -4.957 1.00 0.66 C ATOM 115 CG1 ILE A 257 3.436 0.476 -6.313 1.00 0.70 C ATOM 116 CG2 ILE A 257 4.406 0.166 -4.025 1.00 0.80 C ATOM 117 CD1 ILE A 257 3.757 1.362 -7.499 1.00 0.78 C ATOM 0 H ILE A 257 1.652 -0.298 -4.475 1.00 0.46 H new ATOM 0 HA ILE A 257 2.666 2.055 -3.315 1.00 0.51 H new ATOM 0 HB ILE A 257 4.347 1.999 -5.137 1.00 0.66 H new ATOM 0 HG12 ILE A 257 4.027 -0.437 -6.383 1.00 0.70 H new ATOM 0 HG13 ILE A 257 2.388 0.182 -6.364 1.00 0.70 H new ATOM 0 HG21 ILE A 257 5.319 -0.196 -4.499 1.00 0.80 H new ATOM 0 HG22 ILE A 257 4.657 0.672 -3.093 1.00 0.80 H new ATOM 0 HG23 ILE A 257 3.748 -0.677 -3.814 1.00 0.80 H new ATOM 0 HD11 ILE A 257 3.543 0.825 -8.423 1.00 0.78 H new ATOM 0 HD12 ILE A 257 3.147 2.264 -7.455 1.00 0.78 H new ATOM 0 HD13 ILE A 257 4.812 1.636 -7.474 1.00 0.78 H new ATOM 129 N THR A 258 0.983 2.496 -6.127 1.00 0.45 N ATOM 130 CA THR A 258 0.359 3.534 -6.956 1.00 0.50 C ATOM 131 C THR A 258 -0.606 4.401 -6.146 1.00 0.45 C ATOM 132 O THR A 258 -0.578 5.630 -6.248 1.00 0.48 O ATOM 133 CB THR A 258 -0.396 2.946 -8.167 1.00 0.61 C ATOM 134 OG1 THR A 258 -1.240 1.864 -7.753 1.00 0.57 O ATOM 135 CG2 THR A 258 0.574 2.467 -9.236 1.00 0.77 C ATOM 0 H THR A 258 0.740 1.540 -6.387 1.00 0.45 H new ATOM 0 HA THR A 258 1.180 4.150 -7.322 1.00 0.50 H new ATOM 0 HB THR A 258 -1.014 3.737 -8.592 1.00 0.61 H new ATOM 0 HG1 THR A 258 -0.761 1.016 -7.860 1.00 0.57 H new ATOM 0 HG21 THR A 258 0.015 2.058 -10.077 1.00 0.77 H new ATOM 0 HG22 THR A 258 1.182 3.305 -9.577 1.00 0.77 H new ATOM 0 HG23 THR A 258 1.221 1.695 -8.820 1.00 0.77 H new ATOM 143 N THR A 259 -1.452 3.769 -5.335 1.00 0.42 N ATOM 144 CA THR A 259 -2.410 4.510 -4.512 1.00 0.47 C ATOM 145 C THR A 259 -1.691 5.348 -3.461 1.00 0.43 C ATOM 146 O THR A 259 -1.999 6.526 -3.290 1.00 0.48 O ATOM 147 CB THR A 259 -3.431 3.586 -3.816 1.00 0.53 C ATOM 148 OG1 THR A 259 -2.761 2.513 -3.144 1.00 0.50 O ATOM 149 CG2 THR A 259 -4.426 3.024 -4.821 1.00 0.62 C ATOM 0 H THR A 259 -1.495 2.755 -5.229 1.00 0.42 H new ATOM 0 HA THR A 259 -2.956 5.163 -5.193 1.00 0.47 H new ATOM 0 HB THR A 259 -3.975 4.180 -3.082 1.00 0.53 H new ATOM 0 HG1 THR A 259 -2.569 1.796 -3.784 1.00 0.50 H new ATOM 0 HG21 THR A 259 -5.136 2.376 -4.307 1.00 0.62 H new ATOM 0 HG22 THR A 259 -4.963 3.844 -5.298 1.00 0.62 H new ATOM 0 HG23 THR A 259 -3.893 2.450 -5.579 1.00 0.62 H new ATOM 157 N VAL A 260 -0.718 4.748 -2.776 1.00 0.39 N ATOM 158 CA VAL A 260 0.052 5.467 -1.763 1.00 0.44 C ATOM 159 C VAL A 260 0.763 6.675 -2.381 1.00 0.39 C ATOM 160 O VAL A 260 0.670 7.788 -1.860 1.00 0.45 O ATOM 161 CB VAL A 260 1.080 4.546 -1.071 1.00 0.53 C ATOM 162 CG1 VAL A 260 2.014 5.345 -0.176 1.00 0.69 C ATOM 163 CG2 VAL A 260 0.365 3.471 -0.266 1.00 0.63 C ATOM 0 H VAL A 260 -0.446 3.773 -2.903 1.00 0.39 H new ATOM 0 HA VAL A 260 -0.651 5.817 -1.007 1.00 0.44 H new ATOM 0 HB VAL A 260 1.682 4.067 -1.843 1.00 0.53 H new ATOM 0 HG11 VAL A 260 2.728 4.672 0.299 1.00 0.69 H new ATOM 0 HG12 VAL A 260 2.552 6.080 -0.775 1.00 0.69 H new ATOM 0 HG13 VAL A 260 1.433 5.857 0.591 1.00 0.69 H new ATOM 0 HG21 VAL A 260 1.101 2.828 0.217 1.00 0.63 H new ATOM 0 HG22 VAL A 260 -0.261 3.941 0.493 1.00 0.63 H new ATOM 0 HG23 VAL A 260 -0.258 2.873 -0.931 1.00 0.63 H new ATOM 173 N LEU A 261 1.444 6.455 -3.508 1.00 0.36 N ATOM 174 CA LEU A 261 2.143 7.536 -4.208 1.00 0.40 C ATOM 175 C LEU A 261 1.166 8.622 -4.664 1.00 0.40 C ATOM 176 O LEU A 261 1.459 9.811 -4.570 1.00 0.45 O ATOM 177 CB LEU A 261 2.917 6.991 -5.405 1.00 0.50 C ATOM 178 CG LEU A 261 4.165 6.183 -5.047 1.00 0.63 C ATOM 179 CD1 LEU A 261 4.888 5.739 -6.305 1.00 0.78 C ATOM 180 CD2 LEU A 261 5.087 6.999 -4.152 1.00 0.79 C ATOM 0 H LEU A 261 1.526 5.542 -3.954 1.00 0.36 H new ATOM 0 HA LEU A 261 2.848 7.983 -3.507 1.00 0.40 H new ATOM 0 HB2 LEU A 261 2.251 6.362 -5.995 1.00 0.50 H new ATOM 0 HB3 LEU A 261 3.212 7.826 -6.040 1.00 0.50 H new ATOM 0 HG LEU A 261 3.858 5.292 -4.499 1.00 0.63 H new ATOM 0 HD11 LEU A 261 5.774 5.165 -6.032 1.00 0.78 H new ATOM 0 HD12 LEU A 261 4.224 5.118 -6.906 1.00 0.78 H new ATOM 0 HD13 LEU A 261 5.186 6.615 -6.882 1.00 0.78 H new ATOM 0 HD21 LEU A 261 5.970 6.410 -3.906 1.00 0.79 H new ATOM 0 HD22 LEU A 261 5.390 7.907 -4.673 1.00 0.79 H new ATOM 0 HD23 LEU A 261 4.562 7.265 -3.235 1.00 0.79 H new ATOM 192 N THR A 262 0.001 8.202 -5.153 1.00 0.42 N ATOM 193 CA THR A 262 -1.026 9.140 -5.611 1.00 0.54 C ATOM 194 C THR A 262 -1.604 9.949 -4.442 1.00 0.56 C ATOM 195 O THR A 262 -1.760 11.168 -4.525 1.00 0.63 O ATOM 196 CB THR A 262 -2.180 8.395 -6.314 1.00 0.64 C ATOM 197 OG1 THR A 262 -1.685 7.682 -7.453 1.00 0.69 O ATOM 198 CG2 THR A 262 -3.273 9.357 -6.746 1.00 0.83 C ATOM 0 H THR A 262 -0.257 7.219 -5.243 1.00 0.42 H new ATOM 0 HA THR A 262 -0.544 9.818 -6.315 1.00 0.54 H new ATOM 0 HB THR A 262 -2.607 7.689 -5.601 1.00 0.64 H new ATOM 0 HG1 THR A 262 -1.216 6.875 -7.155 1.00 0.69 H new ATOM 0 HG21 THR A 262 -4.072 8.803 -7.238 1.00 0.83 H new ATOM 0 HG22 THR A 262 -3.673 9.870 -5.871 1.00 0.83 H new ATOM 0 HG23 THR A 262 -2.860 10.090 -7.439 1.00 0.83 H new ATOM 206 N MET A 263 -1.934 9.246 -3.363 1.00 0.55 N ATOM 207 CA MET A 263 -2.514 9.867 -2.170 1.00 0.65 C ATOM 208 C MET A 263 -1.542 10.842 -1.489 1.00 0.56 C ATOM 209 O MET A 263 -1.941 11.933 -1.077 1.00 0.62 O ATOM 210 CB MET A 263 -2.944 8.783 -1.177 1.00 0.77 C ATOM 211 CG MET A 263 -3.720 9.316 0.016 1.00 0.97 C ATOM 212 SD MET A 263 -5.270 10.105 -0.458 1.00 1.22 S ATOM 213 CE MET A 263 -5.905 10.590 1.144 1.00 1.49 C ATOM 0 H MET A 263 -1.809 8.236 -3.288 1.00 0.55 H new ATOM 0 HA MET A 263 -3.382 10.443 -2.491 1.00 0.65 H new ATOM 0 HB2 MET A 263 -3.558 8.048 -1.699 1.00 0.77 H new ATOM 0 HB3 MET A 263 -2.057 8.260 -0.818 1.00 0.77 H new ATOM 0 HG2 MET A 263 -3.930 8.496 0.703 1.00 0.97 H new ATOM 0 HG3 MET A 263 -3.102 10.034 0.555 1.00 0.97 H new ATOM 0 HE1 MET A 263 -6.864 11.093 1.018 1.00 1.49 H new ATOM 0 HE2 MET A 263 -6.039 9.705 1.766 1.00 1.49 H new ATOM 0 HE3 MET A 263 -5.200 11.268 1.625 1.00 1.49 H new