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 73:sc= 1.29 USER MOD Single : A 259 THR OG1 : rot 60:sc= 1.28 USER MOD Single : A 262 THR OG1 : rot 67:sc= 1.27 USER MOD Single : A 263 MET CE :methyl 161:sc= -0.165 (180deg=-0.774) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 253 0.669 -5.234 -4.823 1.00 0.72 N ATOM 62 CA VAL A 253 1.825 -4.350 -4.657 1.00 0.72 C ATOM 63 C VAL A 253 1.718 -3.096 -5.534 1.00 0.58 C ATOM 64 O VAL A 253 1.806 -1.972 -5.042 1.00 0.54 O ATOM 65 CB VAL A 253 3.133 -5.106 -4.985 1.00 0.85 C ATOM 66 CG1 VAL A 253 3.052 -5.809 -6.335 1.00 0.82 C ATOM 67 CG2 VAL A 253 4.332 -4.170 -4.930 1.00 1.00 C ATOM 0 HA VAL A 253 1.840 -4.031 -3.615 1.00 0.72 H new ATOM 0 HB VAL A 253 3.266 -5.874 -4.223 1.00 0.85 H new ATOM 0 HG11 VAL A 253 3.989 -6.329 -6.531 1.00 0.82 H new ATOM 0 HG12 VAL A 253 2.233 -6.529 -6.322 1.00 0.82 H new ATOM 0 HG13 VAL A 253 2.875 -5.072 -7.119 1.00 0.82 H new ATOM 0 HG21 VAL A 253 5.239 -4.727 -5.165 1.00 1.00 H new ATOM 0 HG22 VAL A 253 4.201 -3.368 -5.656 1.00 1.00 H new ATOM 0 HG23 VAL A 253 4.416 -3.744 -3.930 1.00 1.00 H new ATOM 77 N GLY A 254 1.524 -3.316 -6.828 1.00 0.57 N ATOM 78 CA GLY A 254 1.401 -2.216 -7.781 1.00 0.55 C ATOM 79 C GLY A 254 0.300 -1.234 -7.408 1.00 0.46 C ATOM 80 O GLY A 254 0.527 -0.024 -7.363 1.00 0.46 O ATOM 0 H GLY A 254 1.448 -4.245 -7.243 1.00 0.57 H new ATOM 0 HA2 GLY A 254 2.351 -1.685 -7.840 1.00 0.55 H new ATOM 0 HA3 GLY A 254 1.200 -2.621 -8.773 1.00 0.55 H new ATOM 84 N LEU A 255 -0.888 -1.757 -7.113 1.00 0.48 N ATOM 85 CA LEU A 255 -2.017 -0.920 -6.715 1.00 0.50 C ATOM 86 C LEU A 255 -1.721 -0.201 -5.402 1.00 0.43 C ATOM 87 O LEU A 255 -2.024 0.982 -5.248 1.00 0.43 O ATOM 88 CB LEU A 255 -3.285 -1.756 -6.567 1.00 0.65 C ATOM 89 CG LEU A 255 -4.335 -1.520 -7.649 1.00 0.82 C ATOM 90 CD1 LEU A 255 -5.593 -2.315 -7.347 1.00 1.01 C ATOM 91 CD2 LEU A 255 -4.652 -0.036 -7.764 1.00 0.92 C ATOM 0 H LEU A 255 -1.094 -2.756 -7.142 1.00 0.48 H new ATOM 0 HA LEU A 255 -2.172 -0.178 -7.498 1.00 0.50 H new ATOM 0 HB2 LEU A 255 -3.011 -2.811 -6.570 1.00 0.65 H new ATOM 0 HB3 LEU A 255 -3.731 -1.546 -5.595 1.00 0.65 H new ATOM 0 HG LEU A 255 -3.935 -1.861 -8.604 1.00 0.82 H new ATOM 0 HD11 LEU A 255 -6.333 -2.136 -8.128 1.00 1.01 H new ATOM 0 HD12 LEU A 255 -5.352 -3.377 -7.312 1.00 1.01 H new ATOM 0 HD13 LEU A 255 -5.999 -2.003 -6.385 1.00 1.01 H new ATOM 0 HD21 LEU A 255 -5.402 0.117 -8.540 1.00 0.92 H new ATOM 0 HD22 LEU A 255 -5.035 0.329 -6.811 1.00 0.92 H new ATOM 0 HD23 LEU A 255 -3.745 0.511 -8.024 1.00 0.92 H new ATOM 103 N GLY A 256 -1.118 -0.925 -4.462 1.00 0.46 N ATOM 104 CA GLY A 256 -0.780 -0.342 -3.179 1.00 0.50 C ATOM 105 C GLY A 256 0.193 0.818 -3.303 1.00 0.41 C ATOM 106 O GLY A 256 -0.075 1.908 -2.799 1.00 0.40 O ATOM 0 H GLY A 256 -0.858 -1.906 -4.568 1.00 0.46 H new ATOM 0 HA2 GLY A 256 -1.691 0.003 -2.690 1.00 0.50 H new ATOM 0 HA3 GLY A 256 -0.345 -1.109 -2.539 1.00 0.50 H new ATOM 110 N ILE A 257 1.318 0.598 -3.991 1.00 0.42 N ATOM 111 CA ILE A 257 2.308 1.660 -4.173 1.00 0.46 C ATOM 112 C ILE A 257 1.736 2.813 -5.002 1.00 0.41 C ATOM 113 O ILE A 257 2.004 3.979 -4.716 1.00 0.46 O ATOM 114 CB ILE A 257 3.635 1.143 -4.794 1.00 0.61 C ATOM 115 CG1 ILE A 257 3.421 0.507 -6.173 1.00 0.62 C ATOM 116 CG2 ILE A 257 4.301 0.146 -3.857 1.00 0.75 C ATOM 117 CD1 ILE A 257 3.720 1.438 -7.331 1.00 0.71 C ATOM 0 H ILE A 257 1.562 -0.292 -4.425 1.00 0.42 H new ATOM 0 HA ILE A 257 2.547 2.032 -3.177 1.00 0.46 H new ATOM 0 HB ILE A 257 4.286 2.006 -4.930 1.00 0.61 H new ATOM 0 HG12 ILE A 257 4.054 -0.377 -6.257 1.00 0.62 H new ATOM 0 HG13 ILE A 257 2.388 0.168 -6.250 1.00 0.62 H new ATOM 0 HG21 ILE A 257 5.230 -0.209 -4.304 1.00 0.75 H new ATOM 0 HG22 ILE A 257 4.518 0.630 -2.905 1.00 0.75 H new ATOM 0 HG23 ILE A 257 3.633 -0.699 -3.690 1.00 0.75 H new ATOM 0 HD11 ILE A 257 3.545 0.916 -8.272 1.00 0.71 H new ATOM 0 HD12 ILE A 257 3.069 2.311 -7.274 1.00 0.71 H new ATOM 0 HD13 ILE A 257 4.761 1.758 -7.281 1.00 0.71 H new ATOM 129 N THR A 258 0.925 2.487 -6.014 1.00 0.38 N ATOM 130 CA THR A 258 0.303 3.513 -6.855 1.00 0.45 C ATOM 131 C THR A 258 -0.668 4.358 -6.031 1.00 0.40 C ATOM 132 O THR A 258 -0.708 5.580 -6.165 1.00 0.49 O ATOM 133 CB THR A 258 -0.448 2.895 -8.055 1.00 0.55 C ATOM 134 OG1 THR A 258 0.453 2.110 -8.846 1.00 0.64 O ATOM 135 CG2 THR A 258 -1.075 3.974 -8.929 1.00 0.71 C ATOM 0 H THR A 258 0.686 1.529 -6.269 1.00 0.38 H new ATOM 0 HA THR A 258 1.104 4.142 -7.242 1.00 0.45 H new ATOM 0 HB THR A 258 -1.243 2.262 -7.661 1.00 0.55 H new ATOM 0 HG1 THR A 258 0.672 1.283 -8.368 1.00 0.64 H new ATOM 0 HG21 THR A 258 -1.596 3.508 -9.765 1.00 0.71 H new ATOM 0 HG22 THR A 258 -1.783 4.555 -8.338 1.00 0.71 H new ATOM 0 HG23 THR A 258 -0.295 4.633 -9.310 1.00 0.71 H new ATOM 143 N THR A 259 -1.433 3.701 -5.159 1.00 0.34 N ATOM 144 CA THR A 259 -2.384 4.401 -4.295 1.00 0.39 C ATOM 145 C THR A 259 -1.636 5.315 -3.328 1.00 0.33 C ATOM 146 O THR A 259 -1.961 6.498 -3.199 1.00 0.38 O ATOM 147 CB THR A 259 -3.265 3.418 -3.490 1.00 0.50 C ATOM 148 OG1 THR A 259 -3.940 2.520 -4.380 1.00 0.61 O ATOM 149 CG2 THR A 259 -4.294 4.166 -2.653 1.00 0.63 C ATOM 0 H THR A 259 -1.413 2.689 -5.032 1.00 0.34 H new ATOM 0 HA THR A 259 -3.036 4.990 -4.940 1.00 0.39 H new ATOM 0 HB THR A 259 -2.614 2.853 -2.822 1.00 0.50 H new ATOM 0 HG1 THR A 259 -3.279 2.012 -4.895 1.00 0.61 H new ATOM 0 HG21 THR A 259 -4.900 3.451 -2.097 1.00 0.63 H new ATOM 0 HG22 THR A 259 -3.783 4.829 -1.955 1.00 0.63 H new ATOM 0 HG23 THR A 259 -4.937 4.755 -3.307 1.00 0.63 H new ATOM 157 N VAL A 260 -0.612 4.765 -2.673 1.00 0.31 N ATOM 158 CA VAL A 260 0.203 5.542 -1.741 1.00 0.36 C ATOM 159 C VAL A 260 0.876 6.715 -2.461 1.00 0.36 C ATOM 160 O VAL A 260 0.840 7.850 -1.981 1.00 0.40 O ATOM 161 CB VAL A 260 1.280 4.666 -1.061 1.00 0.49 C ATOM 162 CG1 VAL A 260 2.178 5.506 -0.166 1.00 0.63 C ATOM 163 CG2 VAL A 260 0.629 3.548 -0.260 1.00 0.59 C ATOM 0 H VAL A 260 -0.329 3.790 -2.771 1.00 0.31 H new ATOM 0 HA VAL A 260 -0.465 5.926 -0.970 1.00 0.36 H new ATOM 0 HB VAL A 260 1.898 4.222 -1.842 1.00 0.49 H new ATOM 0 HG11 VAL A 260 2.927 4.867 0.301 1.00 0.63 H new ATOM 0 HG12 VAL A 260 2.675 6.270 -0.764 1.00 0.63 H new ATOM 0 HG13 VAL A 260 1.576 5.984 0.607 1.00 0.63 H new ATOM 0 HG21 VAL A 260 1.402 2.941 0.212 1.00 0.59 H new ATOM 0 HG22 VAL A 260 -0.014 3.978 0.508 1.00 0.59 H new ATOM 0 HG23 VAL A 260 0.033 2.923 -0.925 1.00 0.59 H new ATOM 173 N LEU A 261 1.469 6.437 -3.627 1.00 0.41 N ATOM 174 CA LEU A 261 2.130 7.471 -4.424 1.00 0.55 C ATOM 175 C LEU A 261 1.137 8.562 -4.832 1.00 0.57 C ATOM 176 O LEU A 261 1.440 9.748 -4.758 1.00 0.66 O ATOM 177 CB LEU A 261 2.770 6.860 -5.669 1.00 0.67 C ATOM 178 CG LEU A 261 3.716 7.793 -6.421 1.00 0.86 C ATOM 179 CD1 LEU A 261 4.808 8.304 -5.490 1.00 0.95 C ATOM 180 CD2 LEU A 261 4.320 7.076 -7.614 1.00 0.99 C ATOM 0 H LEU A 261 1.504 5.504 -4.038 1.00 0.41 H new ATOM 0 HA LEU A 261 2.910 7.922 -3.810 1.00 0.55 H new ATOM 0 HB2 LEU A 261 3.320 5.965 -5.377 1.00 0.67 H new ATOM 0 HB3 LEU A 261 1.980 6.541 -6.348 1.00 0.67 H new ATOM 0 HG LEU A 261 3.149 8.650 -6.785 1.00 0.86 H new ATOM 0 HD11 LEU A 261 5.474 8.968 -6.041 1.00 0.95 H new ATOM 0 HD12 LEU A 261 4.355 8.850 -4.663 1.00 0.95 H new ATOM 0 HD13 LEU A 261 5.377 7.461 -5.100 1.00 0.95 H new ATOM 0 HD21 LEU A 261 4.993 7.752 -8.142 1.00 0.99 H new ATOM 0 HD22 LEU A 261 4.877 6.204 -7.271 1.00 0.99 H new ATOM 0 HD23 LEU A 261 3.525 6.756 -8.287 1.00 0.99 H new ATOM 192 N THR A 262 -0.056 8.146 -5.244 1.00 0.53 N ATOM 193 CA THR A 262 -1.107 9.084 -5.643 1.00 0.62 C ATOM 194 C THR A 262 -1.542 9.951 -4.458 1.00 0.59 C ATOM 195 O THR A 262 -1.669 11.171 -4.572 1.00 0.69 O ATOM 196 CB THR A 262 -2.342 8.335 -6.191 1.00 0.65 C ATOM 197 OG1 THR A 262 -1.984 7.565 -7.345 1.00 0.71 O ATOM 198 CG2 THR A 262 -3.456 9.306 -6.549 1.00 0.81 C ATOM 0 H THR A 262 -0.323 7.164 -5.311 1.00 0.53 H new ATOM 0 HA THR A 262 -0.693 9.718 -6.427 1.00 0.62 H new ATOM 0 HB THR A 262 -2.703 7.667 -5.409 1.00 0.65 H new ATOM 0 HG1 THR A 262 -1.380 6.840 -7.080 1.00 0.71 H new ATOM 0 HG21 THR A 262 -4.313 8.752 -6.932 1.00 0.81 H new ATOM 0 HG22 THR A 262 -3.752 9.863 -5.660 1.00 0.81 H new ATOM 0 HG23 THR A 262 -3.103 10.000 -7.312 1.00 0.81 H new ATOM 206 N MET A 263 -1.773 9.298 -3.322 1.00 0.49 N ATOM 207 CA MET A 263 -2.200 9.976 -2.100 1.00 0.52 C ATOM 208 C MET A 263 -1.141 10.967 -1.590 1.00 0.53 C ATOM 209 O MET A 263 -1.473 12.090 -1.212 1.00 0.58 O ATOM 210 CB MET A 263 -2.510 8.944 -1.013 1.00 0.53 C ATOM 211 CG MET A 263 -3.156 9.535 0.230 1.00 0.67 C ATOM 212 SD MET A 263 -4.776 10.251 -0.105 1.00 0.88 S ATOM 213 CE MET A 263 -5.676 8.813 -0.682 1.00 1.05 C ATOM 0 H MET A 263 -1.670 8.288 -3.222 1.00 0.49 H new ATOM 0 HA MET A 263 -3.098 10.546 -2.337 1.00 0.52 H new ATOM 0 HB2 MET A 263 -3.171 8.182 -1.427 1.00 0.53 H new ATOM 0 HB3 MET A 263 -1.585 8.443 -0.727 1.00 0.53 H new ATOM 0 HG2 MET A 263 -3.256 8.758 0.988 1.00 0.67 H new ATOM 0 HG3 MET A 263 -2.502 10.302 0.645 1.00 0.67 H new ATOM 0 HE1 MET A 263 -6.747 9.000 -0.608 1.00 1.05 H new ATOM 0 HE2 MET A 263 -5.414 8.612 -1.721 1.00 1.05 H new ATOM 0 HE3 MET A 263 -5.415 7.950 -0.069 1.00 1.05 H new