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 65:sc= 1.29 USER MOD Single : A 259 THR OG1 : rot -76:sc= 1.07 USER MOD Single : A 262 THR OG1 : rot 89:sc= 1.27 USER MOD Single : A 263 MET CE :methyl -168:sc= -0.287 (180deg=-0.614) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 253 0.642 -5.262 -4.920 1.00 0.91 N ATOM 62 CA VAL A 253 1.791 -4.404 -4.629 1.00 0.87 C ATOM 63 C VAL A 253 1.755 -3.153 -5.507 1.00 0.66 C ATOM 64 O VAL A 253 1.942 -2.034 -5.026 1.00 0.61 O ATOM 65 CB VAL A 253 3.126 -5.150 -4.851 1.00 1.03 C ATOM 66 CG1 VAL A 253 4.312 -4.275 -4.470 1.00 1.10 C ATOM 67 CG2 VAL A 253 3.150 -6.452 -4.065 1.00 1.26 C ATOM 0 HA VAL A 253 1.728 -4.117 -3.579 1.00 0.87 H new ATOM 0 HB VAL A 253 3.206 -5.385 -5.912 1.00 1.03 H new ATOM 0 HG11 VAL A 253 5.238 -4.825 -4.636 1.00 1.10 H new ATOM 0 HG12 VAL A 253 4.311 -3.373 -5.082 1.00 1.10 H new ATOM 0 HG13 VAL A 253 4.238 -3.999 -3.418 1.00 1.10 H new ATOM 0 HG21 VAL A 253 4.098 -6.962 -4.235 1.00 1.26 H new ATOM 0 HG22 VAL A 253 3.039 -6.237 -3.002 1.00 1.26 H new ATOM 0 HG23 VAL A 253 2.330 -7.091 -4.394 1.00 1.26 H new ATOM 77 N GLY A 254 1.479 -3.358 -6.794 1.00 0.60 N ATOM 78 CA GLY A 254 1.388 -2.248 -7.730 1.00 0.47 C ATOM 79 C GLY A 254 0.279 -1.278 -7.359 1.00 0.36 C ATOM 80 O GLY A 254 0.489 -0.065 -7.332 1.00 0.36 O ATOM 0 H GLY A 254 1.316 -4.277 -7.206 1.00 0.60 H new ATOM 0 HA2 GLY A 254 2.340 -1.717 -7.756 1.00 0.47 H new ATOM 0 HA3 GLY A 254 1.211 -2.634 -8.734 1.00 0.47 H new ATOM 84 N LEU A 255 -0.897 -1.818 -7.045 1.00 0.41 N ATOM 85 CA LEU A 255 -2.036 -0.996 -6.644 1.00 0.48 C ATOM 86 C LEU A 255 -1.717 -0.240 -5.351 1.00 0.48 C ATOM 87 O LEU A 255 -2.039 0.942 -5.208 1.00 0.52 O ATOM 88 CB LEU A 255 -3.274 -1.858 -6.454 1.00 0.67 C ATOM 89 CG LEU A 255 -4.578 -1.075 -6.494 1.00 0.84 C ATOM 90 CD1 LEU A 255 -4.772 -0.446 -7.867 1.00 0.91 C ATOM 91 CD2 LEU A 255 -5.751 -1.968 -6.136 1.00 1.05 C ATOM 0 H LEU A 255 -1.086 -2.820 -7.061 1.00 0.41 H new ATOM 0 HA LEU A 255 -2.234 -0.272 -7.435 1.00 0.48 H new ATOM 0 HB2 LEU A 255 -3.296 -2.623 -7.231 1.00 0.67 H new ATOM 0 HB3 LEU A 255 -3.201 -2.377 -5.498 1.00 0.67 H new ATOM 0 HG LEU A 255 -4.528 -0.276 -5.754 1.00 0.84 H new ATOM 0 HD11 LEU A 255 -5.709 0.111 -7.883 1.00 0.91 H new ATOM 0 HD12 LEU A 255 -3.944 0.230 -8.078 1.00 0.91 H new ATOM 0 HD13 LEU A 255 -4.803 -1.229 -8.625 1.00 0.91 H new ATOM 0 HD21 LEU A 255 -6.673 -1.388 -6.171 1.00 1.05 H new ATOM 0 HD22 LEU A 255 -5.813 -2.791 -6.848 1.00 1.05 H new ATOM 0 HD23 LEU A 255 -5.611 -2.367 -5.132 1.00 1.05 H new ATOM 103 N GLY A 256 -1.063 -0.932 -4.419 1.00 0.54 N ATOM 104 CA GLY A 256 -0.689 -0.321 -3.157 1.00 0.61 C ATOM 105 C GLY A 256 0.271 0.845 -3.333 1.00 0.49 C ATOM 106 O GLY A 256 0.007 1.944 -2.854 1.00 0.51 O ATOM 0 H GLY A 256 -0.786 -1.909 -4.518 1.00 0.54 H new ATOM 0 HA2 GLY A 256 -1.587 0.026 -2.646 1.00 0.61 H new ATOM 0 HA3 GLY A 256 -0.228 -1.073 -2.516 1.00 0.61 H new ATOM 110 N ILE A 257 1.383 0.621 -4.034 1.00 0.45 N ATOM 111 CA ILE A 257 2.356 1.692 -4.256 1.00 0.46 C ATOM 112 C ILE A 257 1.759 2.824 -5.102 1.00 0.40 C ATOM 113 O ILE A 257 2.052 3.996 -4.870 1.00 0.49 O ATOM 114 CB ILE A 257 3.680 1.178 -4.881 1.00 0.60 C ATOM 115 CG1 ILE A 257 3.454 0.499 -6.238 1.00 0.60 C ATOM 116 CG2 ILE A 257 4.373 0.220 -3.925 1.00 0.81 C ATOM 117 CD1 ILE A 257 3.687 1.408 -7.427 1.00 0.70 C ATOM 0 H ILE A 257 1.630 -0.276 -4.452 1.00 0.45 H new ATOM 0 HA ILE A 257 2.602 2.091 -3.272 1.00 0.46 H new ATOM 0 HB ILE A 257 4.317 2.045 -5.053 1.00 0.60 H new ATOM 0 HG12 ILE A 257 4.117 -0.363 -6.317 1.00 0.60 H new ATOM 0 HG13 ILE A 257 2.433 0.120 -6.278 1.00 0.60 H new ATOM 0 HG21 ILE A 257 5.301 -0.134 -4.374 1.00 0.81 H new ATOM 0 HG22 ILE A 257 4.596 0.736 -2.991 1.00 0.81 H new ATOM 0 HG23 ILE A 257 3.720 -0.629 -3.724 1.00 0.81 H new ATOM 0 HD11 ILE A 257 3.507 0.855 -8.349 1.00 0.70 H new ATOM 0 HD12 ILE A 257 3.006 2.257 -7.375 1.00 0.70 H new ATOM 0 HD13 ILE A 257 4.716 1.767 -7.414 1.00 0.70 H new ATOM 129 N THR A 258 0.905 2.474 -6.067 1.00 0.39 N ATOM 130 CA THR A 258 0.263 3.477 -6.918 1.00 0.52 C ATOM 131 C THR A 258 -0.661 4.375 -6.096 1.00 0.59 C ATOM 132 O THR A 258 -0.607 5.602 -6.201 1.00 0.71 O ATOM 133 CB THR A 258 -0.557 2.829 -8.058 1.00 0.61 C ATOM 134 OG1 THR A 258 0.288 2.001 -8.866 1.00 0.62 O ATOM 135 CG2 THR A 258 -1.214 3.889 -8.934 1.00 0.86 C ATOM 0 H THR A 258 0.644 1.511 -6.277 1.00 0.39 H new ATOM 0 HA THR A 258 1.064 4.071 -7.358 1.00 0.52 H new ATOM 0 HB THR A 258 -1.338 2.221 -7.602 1.00 0.61 H new ATOM 0 HG1 THR A 258 0.615 1.247 -8.332 1.00 0.62 H new ATOM 0 HG21 THR A 258 -1.784 3.404 -9.727 1.00 0.86 H new ATOM 0 HG22 THR A 258 -1.883 4.499 -8.327 1.00 0.86 H new ATOM 0 HG23 THR A 258 -0.446 4.524 -9.376 1.00 0.86 H new ATOM 143 N THR A 259 -1.498 3.760 -5.264 1.00 0.60 N ATOM 144 CA THR A 259 -2.421 4.515 -4.416 1.00 0.74 C ATOM 145 C THR A 259 -1.661 5.362 -3.400 1.00 0.70 C ATOM 146 O THR A 259 -1.960 6.545 -3.228 1.00 0.84 O ATOM 147 CB THR A 259 -3.425 3.600 -3.685 1.00 0.83 C ATOM 148 OG1 THR A 259 -2.740 2.525 -3.031 1.00 0.78 O ATOM 149 CG2 THR A 259 -4.450 3.038 -4.659 1.00 0.97 C ATOM 0 H THR A 259 -1.557 2.747 -5.158 1.00 0.60 H new ATOM 0 HA THR A 259 -2.986 5.170 -5.079 1.00 0.74 H new ATOM 0 HB THR A 259 -3.943 4.199 -2.937 1.00 0.83 H new ATOM 0 HG1 THR A 259 -2.475 1.854 -3.694 1.00 0.78 H new ATOM 0 HG21 THR A 259 -5.148 2.396 -4.122 1.00 0.97 H new ATOM 0 HG22 THR A 259 -4.996 3.858 -5.125 1.00 0.97 H new ATOM 0 HG23 THR A 259 -3.941 2.457 -5.428 1.00 0.97 H new ATOM 157 N VAL A 260 -0.662 4.764 -2.746 1.00 0.56 N ATOM 158 CA VAL A 260 0.151 5.489 -1.768 1.00 0.56 C ATOM 159 C VAL A 260 0.843 6.694 -2.419 1.00 0.56 C ATOM 160 O VAL A 260 0.779 7.808 -1.895 1.00 0.67 O ATOM 161 CB VAL A 260 1.208 4.572 -1.116 1.00 0.56 C ATOM 162 CG1 VAL A 260 2.152 5.374 -0.232 1.00 0.69 C ATOM 163 CG2 VAL A 260 0.532 3.474 -0.309 1.00 0.72 C ATOM 0 H VAL A 260 -0.398 3.787 -2.875 1.00 0.56 H new ATOM 0 HA VAL A 260 -0.524 5.843 -0.989 1.00 0.56 H new ATOM 0 HB VAL A 260 1.795 4.112 -1.911 1.00 0.56 H new ATOM 0 HG11 VAL A 260 2.887 4.705 0.216 1.00 0.69 H new ATOM 0 HG12 VAL A 260 2.664 6.125 -0.834 1.00 0.69 H new ATOM 0 HG13 VAL A 260 1.582 5.867 0.556 1.00 0.69 H new ATOM 0 HG21 VAL A 260 1.291 2.836 0.144 1.00 0.72 H new ATOM 0 HG22 VAL A 260 -0.080 3.922 0.474 1.00 0.72 H new ATOM 0 HG23 VAL A 260 -0.100 2.876 -0.966 1.00 0.72 H new ATOM 173 N LEU A 261 1.478 6.467 -3.574 1.00 0.53 N ATOM 174 CA LEU A 261 2.156 7.540 -4.304 1.00 0.66 C ATOM 175 C LEU A 261 1.156 8.614 -4.744 1.00 0.81 C ATOM 176 O LEU A 261 1.452 9.808 -4.709 1.00 0.94 O ATOM 177 CB LEU A 261 2.887 6.979 -5.522 1.00 0.74 C ATOM 178 CG LEU A 261 3.856 7.954 -6.188 1.00 0.96 C ATOM 179 CD1 LEU A 261 4.864 8.474 -5.173 1.00 1.08 C ATOM 180 CD2 LEU A 261 4.563 7.280 -7.350 1.00 1.09 C ATOM 0 H LEU A 261 1.536 5.552 -4.021 1.00 0.53 H new ATOM 0 HA LEU A 261 2.885 7.996 -3.634 1.00 0.66 H new ATOM 0 HB2 LEU A 261 3.439 6.089 -5.220 1.00 0.74 H new ATOM 0 HB3 LEU A 261 2.148 6.662 -6.258 1.00 0.74 H new ATOM 0 HG LEU A 261 3.291 8.802 -6.574 1.00 0.96 H new ATOM 0 HD11 LEU A 261 5.548 9.168 -5.662 1.00 1.08 H new ATOM 0 HD12 LEU A 261 4.338 8.989 -4.369 1.00 1.08 H new ATOM 0 HD13 LEU A 261 5.429 7.638 -4.760 1.00 1.08 H new ATOM 0 HD21 LEU A 261 5.251 7.986 -7.816 1.00 1.09 H new ATOM 0 HD22 LEU A 261 5.120 6.417 -6.986 1.00 1.09 H new ATOM 0 HD23 LEU A 261 3.826 6.953 -8.084 1.00 1.09 H new ATOM 192 N THR A 262 -0.034 8.173 -5.151 1.00 0.84 N ATOM 193 CA THR A 262 -1.093 9.089 -5.584 1.00 1.05 C ATOM 194 C THR A 262 -1.553 9.979 -4.426 1.00 1.10 C ATOM 195 O THR A 262 -1.649 11.198 -4.565 1.00 1.25 O ATOM 196 CB THR A 262 -2.312 8.317 -6.136 1.00 1.14 C ATOM 197 OG1 THR A 262 -1.931 7.542 -7.281 1.00 1.14 O ATOM 198 CG2 THR A 262 -3.442 9.263 -6.516 1.00 1.39 C ATOM 0 H THR A 262 -0.291 7.187 -5.191 1.00 0.84 H new ATOM 0 HA THR A 262 -0.674 9.709 -6.376 1.00 1.05 H new ATOM 0 HB THR A 262 -2.668 7.654 -5.348 1.00 1.14 H new ATOM 0 HG1 THR A 262 -1.627 6.657 -6.990 1.00 1.14 H new ATOM 0 HG21 THR A 262 -4.284 8.688 -6.901 1.00 1.39 H new ATOM 0 HG22 THR A 262 -3.758 9.825 -5.637 1.00 1.39 H new ATOM 0 HG23 THR A 262 -3.095 9.955 -7.283 1.00 1.39 H new ATOM 206 N MET A 263 -1.839 9.356 -3.284 1.00 1.01 N ATOM 207 CA MET A 263 -2.291 10.089 -2.098 1.00 1.10 C ATOM 208 C MET A 263 -1.190 10.995 -1.525 1.00 1.03 C ATOM 209 O MET A 263 -1.426 12.174 -1.262 1.00 1.17 O ATOM 210 CB MET A 263 -2.771 9.115 -1.019 1.00 1.09 C ATOM 211 CG MET A 263 -3.977 8.288 -1.436 1.00 1.22 C ATOM 212 SD MET A 263 -4.563 7.203 -0.120 1.00 1.32 S ATOM 213 CE MET A 263 -3.126 6.165 0.139 1.00 1.21 C ATOM 0 H MET A 263 -1.767 8.347 -3.153 1.00 1.01 H new ATOM 0 HA MET A 263 -3.119 10.725 -2.411 1.00 1.10 H new ATOM 0 HB2 MET A 263 -1.953 8.443 -0.758 1.00 1.09 H new ATOM 0 HB3 MET A 263 -3.021 9.677 -0.119 1.00 1.09 H new ATOM 0 HG2 MET A 263 -4.784 8.956 -1.738 1.00 1.22 H new ATOM 0 HG3 MET A 263 -3.717 7.688 -2.308 1.00 1.22 H new ATOM 0 HE1 MET A 263 -3.399 5.315 0.764 1.00 1.21 H new ATOM 0 HE2 MET A 263 -2.759 5.805 -0.822 1.00 1.21 H new ATOM 0 HE3 MET A 263 -2.344 6.742 0.633 1.00 1.21 H new