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 -93:sc= 1.24 USER MOD Single : A 259 THR OG1 : rot 73:sc= 1.3 USER MOD Single : A 262 THR OG1 : rot 90:sc= 1.26 USER MOD Single : A 263 MET CE :methyl 160:sc= -0.139 (180deg=-0.647) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 253 0.683 -5.262 -4.881 1.00 0.42 N ATOM 62 CA VAL A 253 1.881 -4.431 -4.731 1.00 0.38 C ATOM 63 C VAL A 253 1.775 -3.146 -5.557 1.00 0.31 C ATOM 64 O VAL A 253 1.915 -2.039 -5.033 1.00 0.33 O ATOM 65 CB VAL A 253 3.158 -5.216 -5.127 1.00 0.48 C ATOM 66 CG1 VAL A 253 3.066 -5.785 -6.539 1.00 0.54 C ATOM 67 CG2 VAL A 253 4.402 -4.347 -4.972 1.00 0.59 C ATOM 0 HA VAL A 253 1.955 -4.156 -3.679 1.00 0.38 H new ATOM 0 HB VAL A 253 3.240 -6.061 -4.443 1.00 0.48 H new ATOM 0 HG11 VAL A 253 3.982 -6.327 -6.773 1.00 0.54 H new ATOM 0 HG12 VAL A 253 2.216 -6.465 -6.603 1.00 0.54 H new ATOM 0 HG13 VAL A 253 2.934 -4.971 -7.251 1.00 0.54 H new ATOM 0 HG21 VAL A 253 5.284 -4.921 -5.256 1.00 0.59 H new ATOM 0 HG22 VAL A 253 4.316 -3.471 -5.615 1.00 0.59 H new ATOM 0 HG23 VAL A 253 4.496 -4.027 -3.934 1.00 0.59 H new ATOM 77 N GLY A 254 1.505 -3.315 -6.841 1.00 0.30 N ATOM 78 CA GLY A 254 1.358 -2.182 -7.742 1.00 0.32 C ATOM 79 C GLY A 254 0.223 -1.265 -7.331 1.00 0.31 C ATOM 80 O GLY A 254 0.385 -0.045 -7.290 1.00 0.35 O ATOM 0 H GLY A 254 1.383 -4.226 -7.284 1.00 0.30 H new ATOM 0 HA2 GLY A 254 2.289 -1.616 -7.766 1.00 0.32 H new ATOM 0 HA3 GLY A 254 1.180 -2.546 -8.754 1.00 0.32 H new ATOM 84 N LEU A 255 -0.922 -1.857 -7.001 1.00 0.33 N ATOM 85 CA LEU A 255 -2.082 -1.087 -6.562 1.00 0.38 C ATOM 86 C LEU A 255 -1.758 -0.270 -5.318 1.00 0.34 C ATOM 87 O LEU A 255 -2.077 0.917 -5.235 1.00 0.40 O ATOM 88 CB LEU A 255 -3.251 -2.014 -6.259 1.00 0.47 C ATOM 89 CG LEU A 255 -4.191 -2.246 -7.428 1.00 0.62 C ATOM 90 CD1 LEU A 255 -5.306 -3.189 -7.017 1.00 0.73 C ATOM 91 CD2 LEU A 255 -4.750 -0.917 -7.913 1.00 0.72 C ATOM 0 H LEU A 255 -1.071 -2.866 -7.029 1.00 0.33 H new ATOM 0 HA LEU A 255 -2.353 -0.408 -7.371 1.00 0.38 H new ATOM 0 HB2 LEU A 255 -2.859 -2.976 -5.928 1.00 0.47 H new ATOM 0 HB3 LEU A 255 -3.821 -1.599 -5.428 1.00 0.47 H new ATOM 0 HG LEU A 255 -3.642 -2.706 -8.249 1.00 0.62 H new ATOM 0 HD11 LEU A 255 -5.976 -3.350 -7.862 1.00 0.73 H new ATOM 0 HD12 LEU A 255 -4.880 -4.142 -6.705 1.00 0.73 H new ATOM 0 HD13 LEU A 255 -5.865 -2.753 -6.189 1.00 0.73 H new ATOM 0 HD21 LEU A 255 -5.424 -1.090 -8.752 1.00 0.72 H new ATOM 0 HD22 LEU A 255 -5.296 -0.435 -7.102 1.00 0.72 H new ATOM 0 HD23 LEU A 255 -3.931 -0.273 -8.232 1.00 0.72 H new ATOM 103 N GLY A 256 -1.122 -0.918 -4.354 1.00 0.30 N ATOM 104 CA GLY A 256 -0.763 -0.254 -3.123 1.00 0.30 C ATOM 105 C GLY A 256 0.231 0.882 -3.319 1.00 0.26 C ATOM 106 O GLY A 256 -0.006 1.995 -2.852 1.00 0.30 O ATOM 0 H GLY A 256 -0.847 -1.899 -4.405 1.00 0.30 H new ATOM 0 HA2 GLY A 256 -1.665 0.139 -2.654 1.00 0.30 H new ATOM 0 HA3 GLY A 256 -0.338 -0.985 -2.435 1.00 0.30 H new ATOM 110 N ILE A 257 1.342 0.615 -4.011 1.00 0.26 N ATOM 111 CA ILE A 257 2.347 1.655 -4.242 1.00 0.31 C ATOM 112 C ILE A 257 1.780 2.816 -5.068 1.00 0.35 C ATOM 113 O ILE A 257 2.038 3.976 -4.760 1.00 0.41 O ATOM 114 CB ILE A 257 3.647 1.105 -4.891 1.00 0.39 C ATOM 115 CG1 ILE A 257 3.382 0.456 -6.253 1.00 0.42 C ATOM 116 CG2 ILE A 257 4.321 0.112 -3.956 1.00 0.47 C ATOM 117 CD1 ILE A 257 3.767 1.329 -7.429 1.00 0.54 C ATOM 0 H ILE A 257 1.566 -0.295 -4.414 1.00 0.26 H new ATOM 0 HA ILE A 257 2.617 2.034 -3.256 1.00 0.31 H new ATOM 0 HB ILE A 257 4.312 1.952 -5.059 1.00 0.39 H new ATOM 0 HG12 ILE A 257 3.934 -0.482 -6.312 1.00 0.42 H new ATOM 0 HG13 ILE A 257 2.323 0.208 -6.327 1.00 0.42 H new ATOM 0 HG21 ILE A 257 5.231 -0.267 -4.422 1.00 0.47 H new ATOM 0 HG22 ILE A 257 4.573 0.608 -3.019 1.00 0.47 H new ATOM 0 HG23 ILE A 257 3.643 -0.718 -3.757 1.00 0.47 H new ATOM 0 HD11 ILE A 257 3.551 0.803 -8.359 1.00 0.54 H new ATOM 0 HD12 ILE A 257 3.196 2.257 -7.396 1.00 0.54 H new ATOM 0 HD13 ILE A 257 4.832 1.556 -7.380 1.00 0.54 H new ATOM 129 N THR A 258 0.985 2.512 -6.099 1.00 0.35 N ATOM 130 CA THR A 258 0.381 3.563 -6.923 1.00 0.44 C ATOM 131 C THR A 258 -0.627 4.381 -6.115 1.00 0.44 C ATOM 132 O THR A 258 -0.670 5.608 -6.225 1.00 0.50 O ATOM 133 CB THR A 258 -0.312 3.011 -8.189 1.00 0.51 C ATOM 134 OG1 THR A 258 -1.194 1.935 -7.851 1.00 0.49 O ATOM 135 CG2 THR A 258 0.713 2.536 -9.208 1.00 0.57 C ATOM 0 H THR A 258 0.747 1.561 -6.380 1.00 0.35 H new ATOM 0 HA THR A 258 1.204 4.201 -7.244 1.00 0.44 H new ATOM 0 HB THR A 258 -0.892 3.821 -8.631 1.00 0.51 H new ATOM 0 HG1 THR A 258 -0.718 1.083 -7.936 1.00 0.49 H new ATOM 0 HG21 THR A 258 0.199 2.152 -10.089 1.00 0.57 H new ATOM 0 HG22 THR A 258 1.353 3.370 -9.496 1.00 0.57 H new ATOM 0 HG23 THR A 258 1.322 1.745 -8.770 1.00 0.57 H new ATOM 143 N THR A 259 -1.422 3.702 -5.282 1.00 0.40 N ATOM 144 CA THR A 259 -2.406 4.388 -4.441 1.00 0.43 C ATOM 145 C THR A 259 -1.697 5.300 -3.441 1.00 0.39 C ATOM 146 O THR A 259 -2.035 6.479 -3.313 1.00 0.45 O ATOM 147 CB THR A 259 -3.302 3.388 -3.674 1.00 0.47 C ATOM 148 OG1 THR A 259 -3.990 2.534 -4.597 1.00 0.54 O ATOM 149 CG2 THR A 259 -4.320 4.116 -2.806 1.00 0.57 C ATOM 0 H THR A 259 -1.404 2.688 -5.173 1.00 0.40 H new ATOM 0 HA THR A 259 -3.042 4.980 -5.100 1.00 0.43 H new ATOM 0 HB THR A 259 -2.658 2.790 -3.029 1.00 0.47 H new ATOM 0 HG1 THR A 259 -3.358 1.892 -4.982 1.00 0.54 H new ATOM 0 HG21 THR A 259 -4.936 3.387 -2.279 1.00 0.57 H new ATOM 0 HG22 THR A 259 -3.799 4.742 -2.082 1.00 0.57 H new ATOM 0 HG23 THR A 259 -4.955 4.740 -3.435 1.00 0.57 H new ATOM 157 N VAL A 260 -0.690 4.753 -2.757 1.00 0.33 N ATOM 158 CA VAL A 260 0.091 5.524 -1.789 1.00 0.34 C ATOM 159 C VAL A 260 0.782 6.709 -2.466 1.00 0.35 C ATOM 160 O VAL A 260 0.694 7.839 -1.982 1.00 0.39 O ATOM 161 CB VAL A 260 1.151 4.645 -1.089 1.00 0.39 C ATOM 162 CG1 VAL A 260 2.068 5.490 -0.217 1.00 0.50 C ATOM 163 CG2 VAL A 260 0.482 3.561 -0.259 1.00 0.47 C ATOM 0 H VAL A 260 -0.397 3.781 -2.856 1.00 0.33 H new ATOM 0 HA VAL A 260 -0.606 5.895 -1.038 1.00 0.34 H new ATOM 0 HB VAL A 260 1.757 4.169 -1.860 1.00 0.39 H new ATOM 0 HG11 VAL A 260 2.805 4.848 0.265 1.00 0.50 H new ATOM 0 HG12 VAL A 260 2.579 6.229 -0.835 1.00 0.50 H new ATOM 0 HG13 VAL A 260 1.478 6.000 0.545 1.00 0.50 H new ATOM 0 HG21 VAL A 260 1.244 2.952 0.227 1.00 0.47 H new ATOM 0 HG22 VAL A 260 -0.151 4.022 0.499 1.00 0.47 H new ATOM 0 HG23 VAL A 260 -0.128 2.931 -0.907 1.00 0.47 H new ATOM 173 N LEU A 261 1.452 6.446 -3.594 1.00 0.38 N ATOM 174 CA LEU A 261 2.142 7.498 -4.349 1.00 0.46 C ATOM 175 C LEU A 261 1.165 8.609 -4.726 1.00 0.49 C ATOM 176 O LEU A 261 1.471 9.794 -4.595 1.00 0.57 O ATOM 177 CB LEU A 261 2.776 6.913 -5.613 1.00 0.52 C ATOM 178 CG LEU A 261 4.269 7.201 -5.794 1.00 0.69 C ATOM 179 CD1 LEU A 261 4.520 8.696 -5.930 1.00 1.07 C ATOM 180 CD2 LEU A 261 5.065 6.627 -4.630 1.00 1.15 C ATOM 0 H LEU A 261 1.531 5.515 -4.004 1.00 0.38 H new ATOM 0 HA LEU A 261 2.927 7.917 -3.719 1.00 0.46 H new ATOM 0 HB2 LEU A 261 2.630 5.833 -5.605 1.00 0.52 H new ATOM 0 HB3 LEU A 261 2.241 7.301 -6.480 1.00 0.52 H new ATOM 0 HG LEU A 261 4.602 6.718 -6.713 1.00 0.69 H new ATOM 0 HD11 LEU A 261 5.588 8.876 -6.057 1.00 1.07 H new ATOM 0 HD12 LEU A 261 3.982 9.078 -6.797 1.00 1.07 H new ATOM 0 HD13 LEU A 261 4.171 9.207 -5.033 1.00 1.07 H new ATOM 0 HD21 LEU A 261 6.124 6.840 -4.773 1.00 1.15 H new ATOM 0 HD22 LEU A 261 4.726 7.081 -3.699 1.00 1.15 H new ATOM 0 HD23 LEU A 261 4.915 5.548 -4.583 1.00 1.15 H new ATOM 192 N THR A 262 -0.020 8.206 -5.180 1.00 0.49 N ATOM 193 CA THR A 262 -1.068 9.155 -5.556 1.00 0.56 C ATOM 194 C THR A 262 -1.475 10.017 -4.357 1.00 0.55 C ATOM 195 O THR A 262 -1.545 11.242 -4.453 1.00 0.64 O ATOM 196 CB THR A 262 -2.317 8.420 -6.089 1.00 0.60 C ATOM 197 OG1 THR A 262 -1.979 7.636 -7.239 1.00 0.65 O ATOM 198 CG2 THR A 262 -3.421 9.404 -6.448 1.00 0.72 C ATOM 0 H THR A 262 -0.280 7.227 -5.297 1.00 0.49 H new ATOM 0 HA THR A 262 -0.662 9.791 -6.343 1.00 0.56 H new ATOM 0 HB THR A 262 -2.681 7.764 -5.298 1.00 0.60 H new ATOM 0 HG1 THR A 262 -1.712 6.737 -6.955 1.00 0.65 H new ATOM 0 HG21 THR A 262 -4.288 8.858 -6.820 1.00 0.72 H new ATOM 0 HG22 THR A 262 -3.703 9.973 -5.562 1.00 0.72 H new ATOM 0 HG23 THR A 262 -3.063 10.087 -7.219 1.00 0.72 H new ATOM 206 N MET A 263 -1.742 9.361 -3.229 1.00 0.46 N ATOM 207 CA MET A 263 -2.142 10.059 -2.004 1.00 0.46 C ATOM 208 C MET A 263 -1.036 10.983 -1.468 1.00 0.44 C ATOM 209 O MET A 263 -1.269 12.170 -1.246 1.00 0.48 O ATOM 210 CB MET A 263 -2.536 9.049 -0.923 1.00 0.47 C ATOM 211 CG MET A 263 -3.767 8.230 -1.275 1.00 0.53 C ATOM 212 SD MET A 263 -4.182 7.016 -0.008 1.00 0.64 S ATOM 213 CE MET A 263 -4.485 8.079 1.400 1.00 0.78 C ATOM 0 H MET A 263 -1.689 8.347 -3.136 1.00 0.46 H new ATOM 0 HA MET A 263 -2.999 10.683 -2.259 1.00 0.46 H new ATOM 0 HB2 MET A 263 -1.699 8.374 -0.746 1.00 0.47 H new ATOM 0 HB3 MET A 263 -2.719 9.581 0.010 1.00 0.47 H new ATOM 0 HG2 MET A 263 -4.614 8.900 -1.422 1.00 0.53 H new ATOM 0 HG3 MET A 263 -3.598 7.717 -2.222 1.00 0.53 H new ATOM 0 HE1 MET A 263 -5.080 7.543 2.139 1.00 0.78 H new ATOM 0 HE2 MET A 263 -3.534 8.374 1.844 1.00 0.78 H new ATOM 0 HE3 MET A 263 -5.025 8.968 1.075 1.00 0.78 H new