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 72:sc= 1.28 USER MOD Single : A 259 THR OG1 : rot 89:sc= 1.28 USER MOD Single : A 262 THR OG1 : rot 62:sc= 1.32 USER MOD Single : A 263 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 253 0.643 -5.215 -4.909 1.00 1.69 N ATOM 62 CA VAL A 253 1.792 -4.352 -4.638 1.00 1.66 C ATOM 63 C VAL A 253 1.737 -3.103 -5.519 1.00 1.46 C ATOM 64 O VAL A 253 1.856 -1.980 -5.026 1.00 1.36 O ATOM 65 CB VAL A 253 3.126 -5.094 -4.879 1.00 1.83 C ATOM 66 CG1 VAL A 253 4.315 -4.203 -4.548 1.00 1.87 C ATOM 67 CG2 VAL A 253 3.175 -6.379 -4.064 1.00 2.06 C ATOM 0 HA VAL A 253 1.744 -4.062 -3.588 1.00 1.66 H new ATOM 0 HB VAL A 253 3.184 -5.352 -5.937 1.00 1.83 H new ATOM 0 HG11 VAL A 253 5.241 -4.750 -4.727 1.00 1.87 H new ATOM 0 HG12 VAL A 253 4.291 -3.315 -5.179 1.00 1.87 H new ATOM 0 HG13 VAL A 253 4.266 -3.905 -3.501 1.00 1.87 H new ATOM 0 HG21 VAL A 253 4.121 -6.889 -4.245 1.00 2.06 H new ATOM 0 HG22 VAL A 253 3.089 -6.141 -3.004 1.00 2.06 H new ATOM 0 HG23 VAL A 253 2.350 -7.028 -4.358 1.00 2.06 H new ATOM 77 N GLY A 254 1.526 -3.314 -6.818 1.00 1.45 N ATOM 78 CA GLY A 254 1.426 -2.206 -7.757 1.00 1.33 C ATOM 79 C GLY A 254 0.298 -1.256 -7.391 1.00 1.15 C ATOM 80 O GLY A 254 0.490 -0.038 -7.346 1.00 1.03 O ATOM 0 H GLY A 254 1.422 -4.237 -7.239 1.00 1.45 H new ATOM 0 HA2 GLY A 254 2.369 -1.660 -7.777 1.00 1.33 H new ATOM 0 HA3 GLY A 254 1.262 -2.595 -8.762 1.00 1.33 H new ATOM 84 N LEU A 255 -0.873 -1.819 -7.100 1.00 1.18 N ATOM 85 CA LEU A 255 -2.032 -1.026 -6.698 1.00 1.08 C ATOM 86 C LEU A 255 -1.739 -0.243 -5.425 1.00 0.96 C ATOM 87 O LEU A 255 -2.039 0.948 -5.327 1.00 0.84 O ATOM 88 CB LEU A 255 -3.241 -1.924 -6.461 1.00 1.22 C ATOM 89 CG LEU A 255 -4.186 -2.046 -7.645 1.00 1.37 C ATOM 90 CD1 LEU A 255 -5.345 -2.961 -7.296 1.00 1.56 C ATOM 91 CD2 LEU A 255 -4.685 -0.669 -8.054 1.00 1.34 C ATOM 0 H LEU A 255 -1.044 -2.824 -7.135 1.00 1.18 H new ATOM 0 HA LEU A 255 -2.250 -0.328 -7.507 1.00 1.08 H new ATOM 0 HB2 LEU A 255 -2.889 -2.920 -6.191 1.00 1.22 H new ATOM 0 HB3 LEU A 255 -3.799 -1.541 -5.607 1.00 1.22 H new ATOM 0 HG LEU A 255 -3.650 -2.482 -8.488 1.00 1.37 H new ATOM 0 HD11 LEU A 255 -6.016 -3.041 -8.151 1.00 1.56 H new ATOM 0 HD12 LEU A 255 -4.964 -3.950 -7.040 1.00 1.56 H new ATOM 0 HD13 LEU A 255 -5.889 -2.551 -6.445 1.00 1.56 H new ATOM 0 HD21 LEU A 255 -5.362 -0.765 -8.903 1.00 1.34 H new ATOM 0 HD22 LEU A 255 -5.214 -0.211 -7.218 1.00 1.34 H new ATOM 0 HD23 LEU A 255 -3.838 -0.043 -8.334 1.00 1.34 H new ATOM 103 N GLY A 256 -1.151 -0.930 -4.451 1.00 1.08 N ATOM 104 CA GLY A 256 -0.823 -0.306 -3.190 1.00 1.09 C ATOM 105 C GLY A 256 0.172 0.838 -3.328 1.00 1.01 C ATOM 106 O GLY A 256 -0.086 1.942 -2.846 1.00 0.93 O ATOM 0 H GLY A 256 -0.896 -1.915 -4.517 1.00 1.08 H new ATOM 0 HA2 GLY A 256 -1.737 0.069 -2.729 1.00 1.09 H new ATOM 0 HA3 GLY A 256 -0.412 -1.058 -2.516 1.00 1.09 H new ATOM 110 N ILE A 257 1.306 0.592 -3.993 1.00 1.09 N ATOM 111 CA ILE A 257 2.310 1.645 -4.176 1.00 1.09 C ATOM 112 C ILE A 257 1.745 2.806 -5.000 1.00 0.90 C ATOM 113 O ILE A 257 2.012 3.970 -4.704 1.00 0.89 O ATOM 114 CB ILE A 257 3.633 1.120 -4.802 1.00 1.27 C ATOM 115 CG1 ILE A 257 3.410 0.491 -6.182 1.00 1.25 C ATOM 116 CG2 ILE A 257 4.298 0.121 -3.868 1.00 1.50 C ATOM 117 CD1 ILE A 257 3.720 1.422 -7.338 1.00 1.22 C ATOM 0 H ILE A 257 1.549 -0.308 -4.406 1.00 1.09 H new ATOM 0 HA ILE A 257 2.558 2.009 -3.179 1.00 1.09 H new ATOM 0 HB ILE A 257 4.291 1.978 -4.939 1.00 1.27 H new ATOM 0 HG12 ILE A 257 4.032 -0.400 -6.269 1.00 1.25 H new ATOM 0 HG13 ILE A 257 2.373 0.165 -6.259 1.00 1.25 H new ATOM 0 HG21 ILE A 257 5.223 -0.238 -4.319 1.00 1.50 H new ATOM 0 HG22 ILE A 257 4.522 0.605 -2.917 1.00 1.50 H new ATOM 0 HG23 ILE A 257 3.627 -0.721 -3.698 1.00 1.50 H new ATOM 0 HD11 ILE A 257 3.538 0.905 -8.280 1.00 1.22 H new ATOM 0 HD12 ILE A 257 3.080 2.303 -7.278 1.00 1.22 H new ATOM 0 HD13 ILE A 257 4.765 1.728 -7.288 1.00 1.22 H new ATOM 129 N THR A 258 0.937 2.485 -6.016 1.00 0.80 N ATOM 130 CA THR A 258 0.314 3.509 -6.856 1.00 0.70 C ATOM 131 C THR A 258 -0.651 4.356 -6.028 1.00 0.57 C ATOM 132 O THR A 258 -0.678 5.582 -6.150 1.00 0.54 O ATOM 133 CB THR A 258 -0.454 2.888 -8.046 1.00 0.78 C ATOM 134 OG1 THR A 258 0.431 2.089 -8.841 1.00 0.96 O ATOM 135 CG2 THR A 258 -1.084 3.966 -8.920 1.00 0.85 C ATOM 0 H THR A 258 0.701 1.527 -6.275 1.00 0.80 H new ATOM 0 HA THR A 258 1.116 4.133 -7.251 1.00 0.70 H new ATOM 0 HB THR A 258 -1.249 2.263 -7.639 1.00 0.78 H new ATOM 0 HG1 THR A 258 0.657 1.269 -8.355 1.00 0.96 H new ATOM 0 HG21 THR A 258 -1.617 3.498 -9.748 1.00 0.85 H new ATOM 0 HG22 THR A 258 -1.783 4.554 -8.325 1.00 0.85 H new ATOM 0 HG23 THR A 258 -0.304 4.618 -9.313 1.00 0.85 H new ATOM 143 N THR A 259 -1.424 3.695 -5.166 1.00 0.57 N ATOM 144 CA THR A 259 -2.375 4.386 -4.295 1.00 0.53 C ATOM 145 C THR A 259 -1.632 5.309 -3.331 1.00 0.56 C ATOM 146 O THR A 259 -1.988 6.479 -3.179 1.00 0.56 O ATOM 147 CB THR A 259 -3.235 3.390 -3.480 1.00 0.64 C ATOM 148 OG1 THR A 259 -3.904 2.476 -4.361 1.00 0.71 O ATOM 149 CG2 THR A 259 -4.268 4.122 -2.634 1.00 0.68 C ATOM 0 H THR A 259 -1.410 2.681 -5.052 1.00 0.57 H new ATOM 0 HA THR A 259 -3.037 4.969 -4.936 1.00 0.53 H new ATOM 0 HB THR A 259 -2.568 2.838 -2.818 1.00 0.64 H new ATOM 0 HG1 THR A 259 -3.330 1.698 -4.523 1.00 0.71 H new ATOM 0 HG21 THR A 259 -4.858 3.398 -2.072 1.00 0.68 H new ATOM 0 HG22 THR A 259 -3.761 4.793 -1.941 1.00 0.68 H new ATOM 0 HG23 THR A 259 -4.926 4.700 -3.283 1.00 0.68 H new ATOM 157 N VAL A 260 -0.582 4.778 -2.702 1.00 0.70 N ATOM 158 CA VAL A 260 0.231 5.558 -1.770 1.00 0.84 C ATOM 159 C VAL A 260 0.882 6.749 -2.479 1.00 0.83 C ATOM 160 O VAL A 260 0.800 7.880 -2.002 1.00 0.89 O ATOM 161 CB VAL A 260 1.326 4.690 -1.109 1.00 1.04 C ATOM 162 CG1 VAL A 260 2.237 5.539 -0.236 1.00 1.25 C ATOM 163 CG2 VAL A 260 0.699 3.570 -0.292 1.00 1.14 C ATOM 0 H VAL A 260 -0.276 3.812 -2.821 1.00 0.70 H new ATOM 0 HA VAL A 260 -0.437 5.925 -0.991 1.00 0.84 H new ATOM 0 HB VAL A 260 1.930 4.246 -1.900 1.00 1.04 H new ATOM 0 HG11 VAL A 260 2.999 4.906 0.218 1.00 1.25 H new ATOM 0 HG12 VAL A 260 2.717 6.304 -0.847 1.00 1.25 H new ATOM 0 HG13 VAL A 260 1.648 6.017 0.547 1.00 1.25 H new ATOM 0 HG21 VAL A 260 1.485 2.970 0.166 1.00 1.14 H new ATOM 0 HG22 VAL A 260 0.068 3.997 0.488 1.00 1.14 H new ATOM 0 HG23 VAL A 260 0.094 2.940 -0.943 1.00 1.14 H new ATOM 173 N LEU A 261 1.506 6.485 -3.632 1.00 0.80 N ATOM 174 CA LEU A 261 2.154 7.535 -4.424 1.00 0.83 C ATOM 175 C LEU A 261 1.137 8.612 -4.815 1.00 0.74 C ATOM 176 O LEU A 261 1.416 9.808 -4.739 1.00 0.85 O ATOM 177 CB LEU A 261 2.783 6.928 -5.684 1.00 0.86 C ATOM 178 CG LEU A 261 4.161 7.476 -6.068 1.00 1.10 C ATOM 179 CD1 LEU A 261 4.087 8.954 -6.425 1.00 1.52 C ATOM 180 CD2 LEU A 261 5.155 7.248 -4.939 1.00 1.54 C ATOM 0 H LEU A 261 1.576 5.552 -4.038 1.00 0.80 H new ATOM 0 HA LEU A 261 2.936 7.995 -3.820 1.00 0.83 H new ATOM 0 HB2 LEU A 261 2.867 5.850 -5.543 1.00 0.86 H new ATOM 0 HB3 LEU A 261 2.103 7.088 -6.521 1.00 0.86 H new ATOM 0 HG LEU A 261 4.504 6.937 -6.951 1.00 1.10 H new ATOM 0 HD11 LEU A 261 5.080 9.314 -6.693 1.00 1.52 H new ATOM 0 HD12 LEU A 261 3.411 9.091 -7.269 1.00 1.52 H new ATOM 0 HD13 LEU A 261 3.716 9.517 -5.569 1.00 1.52 H new ATOM 0 HD21 LEU A 261 6.129 7.643 -5.227 1.00 1.54 H new ATOM 0 HD22 LEU A 261 4.808 7.758 -4.040 1.00 1.54 H new ATOM 0 HD23 LEU A 261 5.241 6.180 -4.740 1.00 1.54 H new ATOM 192 N THR A 262 -0.052 8.167 -5.220 1.00 0.62 N ATOM 193 CA THR A 262 -1.132 9.074 -5.607 1.00 0.61 C ATOM 194 C THR A 262 -1.576 9.936 -4.422 1.00 0.70 C ATOM 195 O THR A 262 -1.694 11.156 -4.535 1.00 0.82 O ATOM 196 CB THR A 262 -2.355 8.292 -6.136 1.00 0.56 C ATOM 197 OG1 THR A 262 -1.988 7.522 -7.288 1.00 0.59 O ATOM 198 CG2 THR A 262 -3.497 9.231 -6.492 1.00 0.73 C ATOM 0 H THR A 262 -0.292 7.178 -5.289 1.00 0.62 H new ATOM 0 HA THR A 262 -0.742 9.714 -6.398 1.00 0.61 H new ATOM 0 HB THR A 262 -2.693 7.624 -5.344 1.00 0.56 H new ATOM 0 HG1 THR A 262 -1.308 6.862 -7.037 1.00 0.59 H new ATOM 0 HG21 THR A 262 -4.343 8.651 -6.861 1.00 0.73 H new ATOM 0 HG22 THR A 262 -3.799 9.789 -5.606 1.00 0.73 H new ATOM 0 HG23 THR A 262 -3.169 9.926 -7.265 1.00 0.73 H new ATOM 206 N MET A 263 -1.824 9.284 -3.287 1.00 0.71 N ATOM 207 CA MET A 263 -2.258 9.979 -2.074 1.00 0.84 C ATOM 208 C MET A 263 -1.184 10.952 -1.568 1.00 0.94 C ATOM 209 O MET A 263 -1.460 12.132 -1.347 1.00 1.06 O ATOM 210 CB MET A 263 -2.596 8.961 -0.981 1.00 0.90 C ATOM 211 CG MET A 263 -3.191 9.584 0.271 1.00 1.08 C ATOM 212 SD MET A 263 -4.737 10.449 -0.056 1.00 1.24 S ATOM 213 CE MET A 263 -5.162 11.020 1.587 1.00 1.54 C ATOM 0 H MET A 263 -1.732 8.274 -3.181 1.00 0.71 H new ATOM 0 HA MET A 263 -3.147 10.559 -2.320 1.00 0.84 H new ATOM 0 HB2 MET A 263 -3.299 8.231 -1.382 1.00 0.90 H new ATOM 0 HB3 MET A 263 -1.691 8.417 -0.711 1.00 0.90 H new ATOM 0 HG2 MET A 263 -3.364 8.805 1.013 1.00 1.08 H new ATOM 0 HG3 MET A 263 -2.473 10.281 0.702 1.00 1.08 H new ATOM 0 HE1 MET A 263 -6.099 11.575 1.548 1.00 1.54 H new ATOM 0 HE2 MET A 263 -5.275 10.164 2.252 1.00 1.54 H new ATOM 0 HE3 MET A 263 -4.371 11.669 1.962 1.00 1.54 H new