USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 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 60:sc= 1.27 USER MOD Single : A 259 THR OG1 : rot 91:sc= 1.25 USER MOD Single : A 262 THR OG1 : rot 89:sc= 1.27 USER MOD Single : A 263 MET CE :methyl 141:sc= -0.239 (180deg=-0.962) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 253 0.632 -5.256 -4.961 1.00 0.52 N ATOM 62 CA VAL A 253 1.805 -4.429 -4.669 1.00 0.55 C ATOM 63 C VAL A 253 1.783 -3.159 -5.515 1.00 0.45 C ATOM 64 O VAL A 253 1.951 -2.047 -5.006 1.00 0.45 O ATOM 65 CB VAL A 253 3.124 -5.210 -4.892 1.00 0.66 C ATOM 66 CG1 VAL A 253 3.290 -5.672 -6.333 1.00 0.62 C ATOM 67 CG2 VAL A 253 4.323 -4.387 -4.446 1.00 0.82 C ATOM 0 HA VAL A 253 1.763 -4.151 -3.616 1.00 0.55 H new ATOM 0 HB VAL A 253 3.069 -6.107 -4.276 1.00 0.66 H new ATOM 0 HG11 VAL A 253 4.230 -6.214 -6.435 1.00 0.62 H new ATOM 0 HG12 VAL A 253 2.462 -6.328 -6.603 1.00 0.62 H new ATOM 0 HG13 VAL A 253 3.297 -4.806 -6.994 1.00 0.62 H new ATOM 0 HG21 VAL A 253 5.237 -4.956 -4.612 1.00 0.82 H new ATOM 0 HG22 VAL A 253 4.363 -3.461 -5.020 1.00 0.82 H new ATOM 0 HG23 VAL A 253 4.229 -4.153 -3.386 1.00 0.82 H new ATOM 77 N GLY A 254 1.531 -3.347 -6.801 1.00 0.43 N ATOM 78 CA GLY A 254 1.440 -2.230 -7.720 1.00 0.42 C ATOM 79 C GLY A 254 0.320 -1.276 -7.350 1.00 0.35 C ATOM 80 O GLY A 254 0.533 -0.068 -7.256 1.00 0.39 O ATOM 0 H GLY A 254 1.387 -4.262 -7.229 1.00 0.43 H new ATOM 0 HA2 GLY A 254 2.387 -1.690 -7.729 1.00 0.42 H new ATOM 0 HA3 GLY A 254 1.277 -2.605 -8.730 1.00 0.42 H new ATOM 84 N LEU A 255 -0.873 -1.820 -7.113 1.00 0.34 N ATOM 85 CA LEU A 255 -2.019 -1.005 -6.721 1.00 0.37 C ATOM 86 C LEU A 255 -1.738 -0.246 -5.431 1.00 0.31 C ATOM 87 O LEU A 255 -2.056 0.938 -5.309 1.00 0.33 O ATOM 88 CB LEU A 255 -3.255 -1.875 -6.531 1.00 0.50 C ATOM 89 CG LEU A 255 -4.195 -1.904 -7.725 1.00 0.70 C ATOM 90 CD1 LEU A 255 -5.400 -2.775 -7.421 1.00 0.86 C ATOM 91 CD2 LEU A 255 -4.622 -0.488 -8.080 1.00 0.87 C ATOM 0 H LEU A 255 -1.070 -2.818 -7.186 1.00 0.34 H new ATOM 0 HA LEU A 255 -2.199 -0.287 -7.521 1.00 0.37 H new ATOM 0 HB2 LEU A 255 -2.936 -2.894 -6.311 1.00 0.50 H new ATOM 0 HB3 LEU A 255 -3.805 -1.518 -5.660 1.00 0.50 H new ATOM 0 HG LEU A 255 -3.675 -2.332 -8.582 1.00 0.70 H new ATOM 0 HD11 LEU A 255 -6.066 -2.788 -8.284 1.00 0.86 H new ATOM 0 HD12 LEU A 255 -5.069 -3.790 -7.202 1.00 0.86 H new ATOM 0 HD13 LEU A 255 -5.931 -2.373 -6.558 1.00 0.86 H new ATOM 0 HD21 LEU A 255 -5.296 -0.515 -8.937 1.00 0.87 H new ATOM 0 HD22 LEU A 255 -5.134 -0.038 -7.229 1.00 0.87 H new ATOM 0 HD23 LEU A 255 -3.742 0.106 -8.329 1.00 0.87 H new ATOM 103 N GLY A 256 -1.142 -0.939 -4.472 1.00 0.33 N ATOM 104 CA GLY A 256 -0.826 -0.332 -3.200 1.00 0.36 C ATOM 105 C GLY A 256 0.149 0.829 -3.323 1.00 0.33 C ATOM 106 O GLY A 256 -0.139 1.931 -2.852 1.00 0.35 O ATOM 0 H GLY A 256 -0.871 -1.919 -4.556 1.00 0.33 H new ATOM 0 HA2 GLY A 256 -1.746 0.021 -2.733 1.00 0.36 H new ATOM 0 HA3 GLY A 256 -0.402 -1.087 -2.538 1.00 0.36 H new ATOM 110 N ILE A 257 1.300 0.600 -3.966 1.00 0.37 N ATOM 111 CA ILE A 257 2.289 1.669 -4.138 1.00 0.43 C ATOM 112 C ILE A 257 1.713 2.819 -4.973 1.00 0.38 C ATOM 113 O ILE A 257 1.960 3.989 -4.678 1.00 0.43 O ATOM 114 CB ILE A 257 3.623 1.165 -4.752 1.00 0.53 C ATOM 115 CG1 ILE A 257 3.418 0.524 -6.129 1.00 0.52 C ATOM 116 CG2 ILE A 257 4.297 0.182 -3.807 1.00 0.64 C ATOM 117 CD1 ILE A 257 3.737 1.448 -7.288 1.00 0.63 C ATOM 0 H ILE A 257 1.566 -0.298 -4.369 1.00 0.37 H new ATOM 0 HA ILE A 257 2.521 2.038 -3.139 1.00 0.43 H new ATOM 0 HB ILE A 257 4.268 2.033 -4.891 1.00 0.53 H new ATOM 0 HG12 ILE A 257 4.044 -0.365 -6.202 1.00 0.52 H new ATOM 0 HG13 ILE A 257 2.383 0.193 -6.215 1.00 0.52 H new ATOM 0 HG21 ILE A 257 5.231 -0.165 -4.248 1.00 0.64 H new ATOM 0 HG22 ILE A 257 4.505 0.675 -2.857 1.00 0.64 H new ATOM 0 HG23 ILE A 257 3.638 -0.670 -3.637 1.00 0.64 H new ATOM 0 HD11 ILE A 257 3.568 0.924 -8.229 1.00 0.63 H new ATOM 0 HD12 ILE A 257 3.093 2.326 -7.241 1.00 0.63 H new ATOM 0 HD13 ILE A 257 4.780 1.759 -7.229 1.00 0.63 H new ATOM 129 N THR A 258 0.923 2.478 -5.997 1.00 0.35 N ATOM 130 CA THR A 258 0.291 3.486 -6.850 1.00 0.38 C ATOM 131 C THR A 258 -0.665 4.345 -6.023 1.00 0.35 C ATOM 132 O THR A 258 -0.683 5.572 -6.145 1.00 0.40 O ATOM 133 CB THR A 258 -0.494 2.848 -8.019 1.00 0.40 C ATOM 134 OG1 THR A 258 0.355 1.968 -8.766 1.00 0.47 O ATOM 135 CG2 THR A 258 -1.054 3.914 -8.951 1.00 0.54 C ATOM 0 H THR A 258 0.708 1.515 -6.253 1.00 0.35 H new ATOM 0 HA THR A 258 1.089 4.099 -7.268 1.00 0.38 H new ATOM 0 HB THR A 258 -1.323 2.284 -7.592 1.00 0.40 H new ATOM 0 HG1 THR A 258 0.685 1.256 -8.179 1.00 0.47 H new ATOM 0 HG21 THR A 258 -1.601 3.436 -9.764 1.00 0.54 H new ATOM 0 HG22 THR A 258 -1.727 4.566 -8.395 1.00 0.54 H new ATOM 0 HG23 THR A 258 -0.235 4.504 -9.363 1.00 0.54 H new ATOM 143 N THR A 259 -1.442 3.691 -5.159 1.00 0.32 N ATOM 144 CA THR A 259 -2.385 4.389 -4.289 1.00 0.32 C ATOM 145 C THR A 259 -1.633 5.312 -3.334 1.00 0.32 C ATOM 146 O THR A 259 -1.989 6.482 -3.172 1.00 0.37 O ATOM 147 CB THR A 259 -3.248 3.403 -3.471 1.00 0.35 C ATOM 148 OG1 THR A 259 -3.909 2.479 -4.347 1.00 0.39 O ATOM 149 CG2 THR A 259 -4.291 4.145 -2.644 1.00 0.49 C ATOM 0 H THR A 259 -1.436 2.678 -5.044 1.00 0.32 H new ATOM 0 HA THR A 259 -3.047 4.973 -4.928 1.00 0.32 H new ATOM 0 HB THR A 259 -2.586 2.860 -2.797 1.00 0.35 H new ATOM 0 HG1 THR A 259 -3.344 1.688 -4.475 1.00 0.39 H new ATOM 0 HG21 THR A 259 -4.885 3.427 -2.078 1.00 0.49 H new ATOM 0 HG22 THR A 259 -3.792 4.826 -1.955 1.00 0.49 H new ATOM 0 HG23 THR A 259 -4.944 4.713 -3.307 1.00 0.49 H new ATOM 157 N VAL A 260 -0.571 4.784 -2.720 1.00 0.32 N ATOM 158 CA VAL A 260 0.247 5.569 -1.800 1.00 0.36 C ATOM 159 C VAL A 260 0.880 6.764 -2.518 1.00 0.36 C ATOM 160 O VAL A 260 0.773 7.895 -2.048 1.00 0.41 O ATOM 161 CB VAL A 260 1.359 4.715 -1.152 1.00 0.43 C ATOM 162 CG1 VAL A 260 2.252 5.571 -0.266 1.00 0.55 C ATOM 163 CG2 VAL A 260 0.755 3.572 -0.350 1.00 0.49 C ATOM 0 H VAL A 260 -0.261 3.820 -2.844 1.00 0.32 H new ATOM 0 HA VAL A 260 -0.417 5.928 -1.013 1.00 0.36 H new ATOM 0 HB VAL A 260 1.972 4.294 -1.949 1.00 0.43 H new ATOM 0 HG11 VAL A 260 3.027 4.948 0.179 1.00 0.55 H new ATOM 0 HG12 VAL A 260 2.716 6.354 -0.865 1.00 0.55 H new ATOM 0 HG13 VAL A 260 1.653 6.025 0.524 1.00 0.55 H new ATOM 0 HG21 VAL A 260 1.553 2.981 0.099 1.00 0.49 H new ATOM 0 HG22 VAL A 260 0.117 3.976 0.436 1.00 0.49 H new ATOM 0 HG23 VAL A 260 0.162 2.939 -1.009 1.00 0.49 H new ATOM 173 N LEU A 261 1.516 6.506 -3.668 1.00 0.36 N ATOM 174 CA LEU A 261 2.151 7.562 -4.463 1.00 0.41 C ATOM 175 C LEU A 261 1.133 8.648 -4.822 1.00 0.40 C ATOM 176 O LEU A 261 1.416 9.843 -4.719 1.00 0.46 O ATOM 177 CB LEU A 261 2.758 6.972 -5.741 1.00 0.46 C ATOM 178 CG LEU A 261 4.221 7.341 -6.012 1.00 0.67 C ATOM 179 CD1 LEU A 261 4.387 8.845 -6.173 1.00 1.18 C ATOM 180 CD2 LEU A 261 5.117 6.823 -4.897 1.00 1.24 C ATOM 0 H LEU A 261 1.604 5.572 -4.068 1.00 0.36 H new ATOM 0 HA LEU A 261 2.946 8.010 -3.867 1.00 0.41 H new ATOM 0 HB2 LEU A 261 2.679 5.886 -5.691 1.00 0.46 H new ATOM 0 HB3 LEU A 261 2.157 7.296 -6.590 1.00 0.46 H new ATOM 0 HG LEU A 261 4.519 6.867 -6.947 1.00 0.67 H new ATOM 0 HD11 LEU A 261 5.435 9.077 -6.364 1.00 1.18 H new ATOM 0 HD12 LEU A 261 3.780 9.190 -7.010 1.00 1.18 H new ATOM 0 HD13 LEU A 261 4.065 9.346 -5.260 1.00 1.18 H new ATOM 0 HD21 LEU A 261 6.152 7.094 -5.106 1.00 1.24 H new ATOM 0 HD22 LEU A 261 4.811 7.265 -3.949 1.00 1.24 H new ATOM 0 HD23 LEU A 261 5.031 5.738 -4.836 1.00 1.24 H new ATOM 192 N THR A 262 -0.057 8.215 -5.223 1.00 0.39 N ATOM 193 CA THR A 262 -1.137 9.137 -5.576 1.00 0.42 C ATOM 194 C THR A 262 -1.544 9.979 -4.365 1.00 0.42 C ATOM 195 O THR A 262 -1.608 11.205 -4.437 1.00 0.46 O ATOM 196 CB THR A 262 -2.378 8.375 -6.089 1.00 0.46 C ATOM 197 OG1 THR A 262 -2.026 7.550 -7.208 1.00 0.51 O ATOM 198 CG2 THR A 262 -3.481 9.340 -6.494 1.00 0.54 C ATOM 0 H THR A 262 -0.301 7.229 -5.313 1.00 0.39 H new ATOM 0 HA THR A 262 -0.762 9.785 -6.368 1.00 0.42 H new ATOM 0 HB THR A 262 -2.746 7.747 -5.278 1.00 0.46 H new ATOM 0 HG1 THR A 262 -1.745 6.667 -6.888 1.00 0.51 H new ATOM 0 HG21 THR A 262 -4.343 8.777 -6.852 1.00 0.54 H new ATOM 0 HG22 THR A 262 -3.772 9.942 -5.633 1.00 0.54 H new ATOM 0 HG23 THR A 262 -3.119 9.993 -7.288 1.00 0.54 H new ATOM 206 N MET A 263 -1.807 9.301 -3.250 1.00 0.42 N ATOM 207 CA MET A 263 -2.202 9.961 -2.004 1.00 0.46 C ATOM 208 C MET A 263 -1.121 10.930 -1.500 1.00 0.45 C ATOM 209 O MET A 263 -1.421 12.060 -1.120 1.00 0.49 O ATOM 210 CB MET A 263 -2.492 8.906 -0.932 1.00 0.52 C ATOM 211 CG MET A 263 -2.943 9.488 0.401 1.00 0.59 C ATOM 212 SD MET A 263 -3.177 8.226 1.669 1.00 0.73 S ATOM 213 CE MET A 263 -1.525 7.546 1.775 1.00 0.83 C ATOM 0 H MET A 263 -1.753 8.285 -3.183 1.00 0.42 H new ATOM 0 HA MET A 263 -3.100 10.544 -2.207 1.00 0.46 H new ATOM 0 HB2 MET A 263 -3.263 8.229 -1.301 1.00 0.52 H new ATOM 0 HB3 MET A 263 -1.594 8.309 -0.771 1.00 0.52 H new ATOM 0 HG2 MET A 263 -2.204 10.211 0.746 1.00 0.59 H new ATOM 0 HG3 MET A 263 -3.877 10.031 0.258 1.00 0.59 H new ATOM 0 HE1 MET A 263 -1.287 7.329 2.816 1.00 0.83 H new ATOM 0 HE2 MET A 263 -1.472 6.627 1.192 1.00 0.83 H new ATOM 0 HE3 MET A 263 -0.809 8.267 1.382 1.00 0.83 H new