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 51:sc= 1.27 USER MOD Single : A 259 THR OG1 : rot 180:sc= -0.0924 USER MOD Single : A 262 THR OG1 : rot 72:sc= 1.17 USER MOD Single : A 263 MET CE :methyl 171:sc= -0.958 (180deg=-1.03) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 253 0.670 -5.186 -4.837 1.00 0.40 N ATOM 62 CA VAL A 253 1.817 -4.325 -4.578 1.00 0.45 C ATOM 63 C VAL A 253 1.817 -3.122 -5.516 1.00 0.39 C ATOM 64 O VAL A 253 1.991 -1.988 -5.073 1.00 0.41 O ATOM 65 CB VAL A 253 3.140 -5.101 -4.696 1.00 0.57 C ATOM 66 CG1 VAL A 253 4.322 -4.204 -4.363 1.00 0.70 C ATOM 67 CG2 VAL A 253 3.107 -6.313 -3.777 1.00 0.66 C ATOM 0 HA VAL A 253 1.731 -3.964 -3.553 1.00 0.45 H new ATOM 0 HB VAL A 253 3.259 -5.441 -5.725 1.00 0.57 H new ATOM 0 HG11 VAL A 253 5.247 -4.773 -4.453 1.00 0.70 H new ATOM 0 HG12 VAL A 253 4.346 -3.362 -5.054 1.00 0.70 H new ATOM 0 HG13 VAL A 253 4.222 -3.833 -3.343 1.00 0.70 H new ATOM 0 HG21 VAL A 253 4.046 -6.860 -3.863 1.00 0.66 H new ATOM 0 HG22 VAL A 253 2.972 -5.985 -2.746 1.00 0.66 H new ATOM 0 HG23 VAL A 253 2.280 -6.963 -4.062 1.00 0.66 H new ATOM 77 N GLY A 254 1.576 -3.371 -6.802 1.00 0.39 N ATOM 78 CA GLY A 254 1.511 -2.286 -7.768 1.00 0.40 C ATOM 79 C GLY A 254 0.394 -1.310 -7.434 1.00 0.33 C ATOM 80 O GLY A 254 0.607 -0.094 -7.385 1.00 0.33 O ATOM 0 H GLY A 254 1.425 -4.302 -7.191 1.00 0.39 H new ATOM 0 HA2 GLY A 254 2.464 -1.757 -7.788 1.00 0.40 H new ATOM 0 HA3 GLY A 254 1.352 -2.695 -8.766 1.00 0.40 H new ATOM 84 N LEU A 255 -0.794 -1.845 -7.169 1.00 0.32 N ATOM 85 CA LEU A 255 -1.938 -1.020 -6.804 1.00 0.31 C ATOM 86 C LEU A 255 -1.660 -0.238 -5.528 1.00 0.26 C ATOM 87 O LEU A 255 -1.866 0.971 -5.481 1.00 0.28 O ATOM 88 CB LEU A 255 -3.181 -1.879 -6.611 1.00 0.39 C ATOM 89 CG LEU A 255 -4.103 -1.936 -7.820 1.00 0.63 C ATOM 90 CD1 LEU A 255 -5.315 -2.796 -7.513 1.00 0.77 C ATOM 91 CD2 LEU A 255 -4.522 -0.529 -8.224 1.00 0.81 C ATOM 0 H LEU A 255 -0.988 -2.846 -7.200 1.00 0.32 H new ATOM 0 HA LEU A 255 -2.111 -0.317 -7.619 1.00 0.31 H new ATOM 0 HB2 LEU A 255 -2.871 -2.893 -6.359 1.00 0.39 H new ATOM 0 HB3 LEU A 255 -3.743 -1.496 -5.759 1.00 0.39 H new ATOM 0 HG LEU A 255 -3.568 -2.387 -8.656 1.00 0.63 H new ATOM 0 HD11 LEU A 255 -5.968 -2.830 -8.385 1.00 0.77 H new ATOM 0 HD12 LEU A 255 -4.991 -3.806 -7.264 1.00 0.77 H new ATOM 0 HD13 LEU A 255 -5.859 -2.371 -6.669 1.00 0.77 H new ATOM 0 HD21 LEU A 255 -5.182 -0.580 -9.090 1.00 0.81 H new ATOM 0 HD22 LEU A 255 -5.047 -0.054 -7.396 1.00 0.81 H new ATOM 0 HD23 LEU A 255 -3.637 0.056 -8.476 1.00 0.81 H new ATOM 103 N GLY A 256 -1.182 -0.941 -4.502 1.00 0.29 N ATOM 104 CA GLY A 256 -0.878 -0.309 -3.232 1.00 0.34 C ATOM 105 C GLY A 256 0.117 0.834 -3.357 1.00 0.32 C ATOM 106 O GLY A 256 -0.143 1.942 -2.875 1.00 0.35 O ATOM 0 H GLY A 256 -1.000 -1.944 -4.531 1.00 0.29 H new ATOM 0 HA2 GLY A 256 -1.801 0.067 -2.790 1.00 0.34 H new ATOM 0 HA3 GLY A 256 -0.479 -1.057 -2.547 1.00 0.34 H new ATOM 110 N ILE A 257 1.250 0.588 -4.022 1.00 0.32 N ATOM 111 CA ILE A 257 2.248 1.640 -4.209 1.00 0.35 C ATOM 112 C ILE A 257 1.660 2.776 -5.043 1.00 0.30 C ATOM 113 O ILE A 257 1.971 3.944 -4.814 1.00 0.35 O ATOM 114 CB ILE A 257 3.576 1.128 -4.831 1.00 0.42 C ATOM 115 CG1 ILE A 257 3.373 0.529 -6.227 1.00 0.42 C ATOM 116 CG2 ILE A 257 4.229 0.109 -3.910 1.00 0.53 C ATOM 117 CD1 ILE A 257 3.675 1.491 -7.359 1.00 0.50 C ATOM 0 H ILE A 257 1.494 -0.313 -4.432 1.00 0.32 H new ATOM 0 HA ILE A 257 2.506 2.010 -3.217 1.00 0.35 H new ATOM 0 HB ILE A 257 4.234 1.990 -4.943 1.00 0.42 H new ATOM 0 HG12 ILE A 257 4.010 -0.350 -6.331 1.00 0.42 H new ATOM 0 HG13 ILE A 257 2.342 0.188 -6.319 1.00 0.42 H new ATOM 0 HG21 ILE A 257 5.159 -0.242 -4.357 1.00 0.53 H new ATOM 0 HG22 ILE A 257 4.442 0.573 -2.947 1.00 0.53 H new ATOM 0 HG23 ILE A 257 3.555 -0.735 -3.765 1.00 0.53 H new ATOM 0 HD11 ILE A 257 3.508 0.993 -8.314 1.00 0.50 H new ATOM 0 HD12 ILE A 257 3.021 2.359 -7.283 1.00 0.50 H new ATOM 0 HD13 ILE A 257 4.714 1.813 -7.295 1.00 0.50 H new ATOM 129 N THR A 258 0.777 2.434 -5.986 1.00 0.28 N ATOM 130 CA THR A 258 0.123 3.444 -6.815 1.00 0.31 C ATOM 131 C THR A 258 -0.754 4.360 -5.955 1.00 0.27 C ATOM 132 O THR A 258 -0.678 5.583 -6.075 1.00 0.29 O ATOM 133 CB THR A 258 -0.747 2.817 -7.930 1.00 0.39 C ATOM 134 OG1 THR A 258 0.060 1.995 -8.784 1.00 0.46 O ATOM 135 CG2 THR A 258 -1.422 3.894 -8.765 1.00 0.54 C ATOM 0 H THR A 258 0.502 1.473 -6.191 1.00 0.28 H new ATOM 0 HA THR A 258 0.918 4.021 -7.287 1.00 0.31 H new ATOM 0 HB THR A 258 -1.515 2.208 -7.452 1.00 0.39 H new ATOM 0 HG1 THR A 258 0.577 1.365 -8.239 1.00 0.46 H new ATOM 0 HG21 THR A 258 -2.027 3.426 -9.541 1.00 0.54 H new ATOM 0 HG22 THR A 258 -2.060 4.504 -8.125 1.00 0.54 H new ATOM 0 HG23 THR A 258 -0.663 4.525 -9.227 1.00 0.54 H new ATOM 143 N THR A 259 -1.577 3.774 -5.075 1.00 0.25 N ATOM 144 CA THR A 259 -2.445 4.571 -4.200 1.00 0.26 C ATOM 145 C THR A 259 -1.615 5.425 -3.249 1.00 0.25 C ATOM 146 O THR A 259 -1.907 6.605 -3.046 1.00 0.28 O ATOM 147 CB THR A 259 -3.413 3.715 -3.356 1.00 0.32 C ATOM 148 OG1 THR A 259 -3.349 2.341 -3.736 1.00 0.94 O ATOM 149 CG2 THR A 259 -4.839 4.215 -3.506 1.00 1.13 C ATOM 0 H THR A 259 -1.659 2.765 -4.951 1.00 0.25 H new ATOM 0 HA THR A 259 -3.037 5.196 -4.869 1.00 0.26 H new ATOM 0 HB THR A 259 -3.108 3.805 -2.314 1.00 0.32 H new ATOM 0 HG1 THR A 259 -3.970 1.820 -3.186 1.00 0.94 H new ATOM 0 HG21 THR A 259 -5.506 3.599 -2.903 1.00 1.13 H new ATOM 0 HG22 THR A 259 -4.899 5.250 -3.170 1.00 1.13 H new ATOM 0 HG23 THR A 259 -5.137 4.156 -4.553 1.00 1.13 H new ATOM 157 N VAL A 260 -0.569 4.827 -2.677 1.00 0.26 N ATOM 158 CA VAL A 260 0.315 5.546 -1.759 1.00 0.31 C ATOM 159 C VAL A 260 0.987 6.729 -2.466 1.00 0.32 C ATOM 160 O VAL A 260 0.976 7.858 -1.964 1.00 0.36 O ATOM 161 CB VAL A 260 1.387 4.605 -1.172 1.00 0.39 C ATOM 162 CG1 VAL A 260 2.418 5.386 -0.372 1.00 0.55 C ATOM 163 CG2 VAL A 260 0.729 3.543 -0.303 1.00 0.42 C ATOM 0 H VAL A 260 -0.314 3.852 -2.832 1.00 0.26 H new ATOM 0 HA VAL A 260 -0.296 5.927 -0.941 1.00 0.31 H new ATOM 0 HB VAL A 260 1.904 4.115 -1.997 1.00 0.39 H new ATOM 0 HG11 VAL A 260 3.162 4.699 0.031 1.00 0.55 H new ATOM 0 HG12 VAL A 260 2.908 6.112 -1.021 1.00 0.55 H new ATOM 0 HG13 VAL A 260 1.924 5.907 0.448 1.00 0.55 H new ATOM 0 HG21 VAL A 260 1.494 2.883 0.107 1.00 0.42 H new ATOM 0 HG22 VAL A 260 0.189 4.024 0.513 1.00 0.42 H new ATOM 0 HG23 VAL A 260 0.032 2.960 -0.906 1.00 0.42 H new ATOM 173 N LEU A 261 1.542 6.474 -3.647 1.00 0.36 N ATOM 174 CA LEU A 261 2.183 7.522 -4.434 1.00 0.43 C ATOM 175 C LEU A 261 1.169 8.595 -4.821 1.00 0.43 C ATOM 176 O LEU A 261 1.458 9.790 -4.775 1.00 0.49 O ATOM 177 CB LEU A 261 2.810 6.929 -5.695 1.00 0.50 C ATOM 178 CG LEU A 261 4.337 6.916 -5.722 1.00 0.83 C ATOM 179 CD1 LEU A 261 4.886 8.334 -5.671 1.00 1.36 C ATOM 180 CD2 LEU A 261 4.891 6.091 -4.569 1.00 1.26 C ATOM 0 H LEU A 261 1.561 5.551 -4.080 1.00 0.36 H new ATOM 0 HA LEU A 261 2.965 7.977 -3.826 1.00 0.43 H new ATOM 0 HB2 LEU A 261 2.452 5.906 -5.812 1.00 0.50 H new ATOM 0 HB3 LEU A 261 2.453 7.492 -6.557 1.00 0.50 H new ATOM 0 HG LEU A 261 4.655 6.455 -6.657 1.00 0.83 H new ATOM 0 HD11 LEU A 261 5.975 8.303 -5.691 1.00 1.36 H new ATOM 0 HD12 LEU A 261 4.523 8.896 -6.531 1.00 1.36 H new ATOM 0 HD13 LEU A 261 4.554 8.820 -4.754 1.00 1.36 H new ATOM 0 HD21 LEU A 261 5.980 6.096 -4.608 1.00 1.26 H new ATOM 0 HD22 LEU A 261 4.560 6.520 -3.623 1.00 1.26 H new ATOM 0 HD23 LEU A 261 4.530 5.066 -4.649 1.00 1.26 H new ATOM 192 N THR A 262 -0.022 8.147 -5.205 1.00 0.39 N ATOM 193 CA THR A 262 -1.099 9.052 -5.608 1.00 0.42 C ATOM 194 C THR A 262 -1.552 9.958 -4.458 1.00 0.35 C ATOM 195 O THR A 262 -1.638 11.174 -4.622 1.00 0.42 O ATOM 196 CB THR A 262 -2.330 8.274 -6.131 1.00 0.48 C ATOM 197 OG1 THR A 262 -1.966 7.456 -7.251 1.00 0.61 O ATOM 198 CG2 THR A 262 -3.444 9.224 -6.541 1.00 0.58 C ATOM 0 H THR A 262 -0.269 7.158 -5.246 1.00 0.39 H new ATOM 0 HA THR A 262 -0.686 9.668 -6.407 1.00 0.42 H new ATOM 0 HB THR A 262 -2.690 7.640 -5.320 1.00 0.48 H new ATOM 0 HG1 THR A 262 -1.426 6.699 -6.941 1.00 0.61 H new ATOM 0 HG21 THR A 262 -4.296 8.650 -6.904 1.00 0.58 H new ATOM 0 HG22 THR A 262 -3.748 9.820 -5.681 1.00 0.58 H new ATOM 0 HG23 THR A 262 -3.087 9.884 -7.332 1.00 0.58 H new ATOM 206 N MET A 263 -1.869 9.370 -3.299 1.00 0.28 N ATOM 207 CA MET A 263 -2.338 10.165 -2.168 1.00 0.30 C ATOM 208 C MET A 263 -2.190 9.460 -0.805 1.00 0.28 C ATOM 209 O MET A 263 -3.168 9.308 -0.070 1.00 0.35 O ATOM 210 CB MET A 263 -3.800 10.549 -2.401 1.00 0.46 C ATOM 211 CG MET A 263 -4.720 9.369 -2.681 1.00 0.58 C ATOM 212 SD MET A 263 -6.426 9.876 -2.967 1.00 0.84 S ATOM 213 CE MET A 263 -6.233 10.910 -4.417 1.00 0.95 C ATOM 0 H MET A 263 -1.810 8.367 -3.125 1.00 0.28 H new ATOM 0 HA MET A 263 -1.703 11.050 -2.117 1.00 0.30 H new ATOM 0 HB2 MET A 263 -4.168 11.082 -1.524 1.00 0.46 H new ATOM 0 HB3 MET A 263 -3.852 11.243 -3.240 1.00 0.46 H new ATOM 0 HG2 MET A 263 -4.355 8.827 -3.553 1.00 0.58 H new ATOM 0 HG3 MET A 263 -4.686 8.678 -1.839 1.00 0.58 H new ATOM 0 HE1 MET A 263 -7.215 11.170 -4.812 1.00 0.95 H new ATOM 0 HE2 MET A 263 -5.698 11.820 -4.146 1.00 0.95 H new ATOM 0 HE3 MET A 263 -5.668 10.370 -5.177 1.00 0.95 H new