USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 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 -99:sc= 1.22 USER MOD Single : A 259 THR OG1 : rot -80:sc= 1.23 USER MOD Single : A 262 THR OG1 : rot 74:sc= 1.14 USER MOD Single : A 263 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 253 0.768 -5.217 -4.814 1.00 0.47 N ATOM 62 CA VAL A 253 1.887 -4.298 -4.639 1.00 0.47 C ATOM 63 C VAL A 253 1.748 -3.085 -5.558 1.00 0.37 C ATOM 64 O VAL A 253 1.868 -1.946 -5.107 1.00 0.38 O ATOM 65 CB VAL A 253 3.230 -5.007 -4.900 1.00 0.59 C ATOM 66 CG1 VAL A 253 4.399 -4.048 -4.723 1.00 1.48 C ATOM 67 CG2 VAL A 253 3.366 -6.206 -3.975 1.00 1.44 C ATOM 0 HA VAL A 253 1.871 -3.954 -3.605 1.00 0.47 H new ATOM 0 HB VAL A 253 3.246 -5.355 -5.933 1.00 0.59 H new ATOM 0 HG11 VAL A 253 5.334 -4.575 -4.913 1.00 1.48 H new ATOM 0 HG12 VAL A 253 4.300 -3.220 -5.425 1.00 1.48 H new ATOM 0 HG13 VAL A 253 4.401 -3.661 -3.704 1.00 1.48 H new ATOM 0 HG21 VAL A 253 4.317 -6.704 -4.163 1.00 1.44 H new ATOM 0 HG22 VAL A 253 3.330 -5.872 -2.938 1.00 1.44 H new ATOM 0 HG23 VAL A 253 2.548 -6.903 -4.160 1.00 1.44 H new ATOM 77 N GLY A 254 1.467 -3.340 -6.837 1.00 0.42 N ATOM 78 CA GLY A 254 1.287 -2.257 -7.797 1.00 0.52 C ATOM 79 C GLY A 254 0.187 -1.298 -7.370 1.00 0.50 C ATOM 80 O GLY A 254 0.391 -0.081 -7.332 1.00 0.51 O ATOM 0 H GLY A 254 1.361 -4.277 -7.226 1.00 0.42 H new ATOM 0 HA2 GLY A 254 2.223 -1.710 -7.907 1.00 0.52 H new ATOM 0 HA3 GLY A 254 1.045 -2.675 -8.774 1.00 0.52 H new ATOM 84 N LEU A 255 -0.970 -1.853 -7.015 1.00 0.57 N ATOM 85 CA LEU A 255 -2.100 -1.047 -6.550 1.00 0.69 C ATOM 86 C LEU A 255 -1.731 -0.258 -5.302 1.00 0.60 C ATOM 87 O LEU A 255 -2.025 0.933 -5.188 1.00 0.66 O ATOM 88 CB LEU A 255 -3.295 -1.938 -6.240 1.00 0.88 C ATOM 89 CG LEU A 255 -4.301 -2.071 -7.371 1.00 1.10 C ATOM 90 CD1 LEU A 255 -5.437 -2.985 -6.952 1.00 1.29 C ATOM 91 CD2 LEU A 255 -4.825 -0.697 -7.764 1.00 1.26 C ATOM 0 H LEU A 255 -1.151 -2.857 -7.040 1.00 0.57 H new ATOM 0 HA LEU A 255 -2.359 -0.350 -7.347 1.00 0.69 H new ATOM 0 HB2 LEU A 255 -2.931 -2.931 -5.977 1.00 0.88 H new ATOM 0 HB3 LEU A 255 -3.807 -1.543 -5.362 1.00 0.88 H new ATOM 0 HG LEU A 255 -3.810 -2.512 -8.239 1.00 1.10 H new ATOM 0 HD11 LEU A 255 -6.153 -3.074 -7.769 1.00 1.29 H new ATOM 0 HD12 LEU A 255 -5.040 -3.971 -6.708 1.00 1.29 H new ATOM 0 HD13 LEU A 255 -5.936 -2.568 -6.077 1.00 1.29 H new ATOM 0 HD21 LEU A 255 -5.546 -0.801 -8.575 1.00 1.26 H new ATOM 0 HD22 LEU A 255 -5.310 -0.233 -6.905 1.00 1.26 H new ATOM 0 HD23 LEU A 255 -3.995 -0.072 -8.094 1.00 1.26 H new ATOM 103 N GLY A 256 -1.089 -0.936 -4.362 1.00 0.54 N ATOM 104 CA GLY A 256 -0.693 -0.297 -3.130 1.00 0.60 C ATOM 105 C GLY A 256 0.287 0.850 -3.333 1.00 0.51 C ATOM 106 O GLY A 256 0.050 1.958 -2.854 1.00 0.59 O ATOM 0 H GLY A 256 -0.836 -1.921 -4.434 1.00 0.54 H new ATOM 0 HA2 GLY A 256 -1.581 0.079 -2.622 1.00 0.60 H new ATOM 0 HA3 GLY A 256 -0.241 -1.040 -2.473 1.00 0.60 H new ATOM 110 N ILE A 257 1.388 0.604 -4.043 1.00 0.41 N ATOM 111 CA ILE A 257 2.373 1.660 -4.274 1.00 0.44 C ATOM 112 C ILE A 257 1.784 2.815 -5.092 1.00 0.38 C ATOM 113 O ILE A 257 2.044 3.978 -4.792 1.00 0.44 O ATOM 114 CB ILE A 257 3.679 1.136 -4.929 1.00 0.56 C ATOM 115 CG1 ILE A 257 3.422 0.481 -6.291 1.00 0.56 C ATOM 116 CG2 ILE A 257 4.378 0.158 -3.998 1.00 0.71 C ATOM 117 CD1 ILE A 257 3.762 1.370 -7.469 1.00 0.73 C ATOM 0 H ILE A 257 1.618 -0.298 -4.461 1.00 0.41 H new ATOM 0 HA ILE A 257 2.641 2.039 -3.288 1.00 0.44 H new ATOM 0 HB ILE A 257 4.325 1.997 -5.100 1.00 0.56 H new ATOM 0 HG12 ILE A 257 4.007 -0.436 -6.359 1.00 0.56 H new ATOM 0 HG13 ILE A 257 2.372 0.195 -6.354 1.00 0.56 H new ATOM 0 HG21 ILE A 257 5.293 -0.202 -4.469 1.00 0.71 H new ATOM 0 HG22 ILE A 257 4.625 0.660 -3.062 1.00 0.71 H new ATOM 0 HG23 ILE A 257 3.718 -0.685 -3.794 1.00 0.71 H new ATOM 0 HD11 ILE A 257 3.554 0.839 -8.398 1.00 0.73 H new ATOM 0 HD12 ILE A 257 3.158 2.277 -7.427 1.00 0.73 H new ATOM 0 HD13 ILE A 257 4.819 1.635 -7.432 1.00 0.73 H new ATOM 129 N THR A 258 0.974 2.501 -6.107 1.00 0.39 N ATOM 130 CA THR A 258 0.355 3.546 -6.929 1.00 0.51 C ATOM 131 C THR A 258 -0.627 4.394 -6.120 1.00 0.53 C ATOM 132 O THR A 258 -0.603 5.624 -6.203 1.00 0.55 O ATOM 133 CB THR A 258 -0.374 2.975 -8.165 1.00 0.68 C ATOM 134 OG1 THR A 258 -1.249 1.909 -7.781 1.00 0.69 O ATOM 135 CG2 THR A 258 0.620 2.481 -9.205 1.00 0.78 C ATOM 0 H THR A 258 0.734 1.547 -6.377 1.00 0.39 H new ATOM 0 HA THR A 258 1.178 4.173 -7.273 1.00 0.51 H new ATOM 0 HB THR A 258 -0.964 3.778 -8.607 1.00 0.68 H new ATOM 0 HG1 THR A 258 -0.814 1.049 -7.958 1.00 0.69 H new ATOM 0 HG21 THR A 258 0.080 2.084 -10.065 1.00 0.78 H new ATOM 0 HG22 THR A 258 1.253 3.308 -9.525 1.00 0.78 H new ATOM 0 HG23 THR A 258 1.240 1.696 -8.772 1.00 0.78 H new ATOM 143 N THR A 259 -1.477 3.745 -5.322 1.00 0.60 N ATOM 144 CA THR A 259 -2.442 4.472 -4.497 1.00 0.74 C ATOM 145 C THR A 259 -1.727 5.320 -3.453 1.00 0.70 C ATOM 146 O THR A 259 -2.063 6.488 -3.262 1.00 0.77 O ATOM 147 CB THR A 259 -3.449 3.535 -3.798 1.00 0.90 C ATOM 148 OG1 THR A 259 -2.761 2.468 -3.136 1.00 0.84 O ATOM 149 CG2 THR A 259 -4.444 2.967 -4.799 1.00 1.04 C ATOM 0 H THR A 259 -1.517 2.730 -5.230 1.00 0.60 H new ATOM 0 HA THR A 259 -3.003 5.117 -5.174 1.00 0.74 H new ATOM 0 HB THR A 259 -3.996 4.119 -3.058 1.00 0.90 H new ATOM 0 HG1 THR A 259 -2.521 1.778 -3.789 1.00 0.84 H new ATOM 0 HG21 THR A 259 -5.144 2.309 -4.283 1.00 1.04 H new ATOM 0 HG22 THR A 259 -4.992 3.783 -5.270 1.00 1.04 H new ATOM 0 HG23 THR A 259 -3.910 2.401 -5.562 1.00 1.04 H new ATOM 157 N VAL A 260 -0.718 4.742 -2.798 1.00 0.63 N ATOM 158 CA VAL A 260 0.056 5.475 -1.800 1.00 0.70 C ATOM 159 C VAL A 260 0.756 6.679 -2.438 1.00 0.60 C ATOM 160 O VAL A 260 0.613 7.806 -1.961 1.00 0.69 O ATOM 161 CB VAL A 260 1.094 4.568 -1.107 1.00 0.76 C ATOM 162 CG1 VAL A 260 2.037 5.385 -0.236 1.00 0.96 C ATOM 163 CG2 VAL A 260 0.393 3.505 -0.276 1.00 0.91 C ATOM 0 H VAL A 260 -0.421 3.777 -2.940 1.00 0.63 H new ATOM 0 HA VAL A 260 -0.643 5.829 -1.042 1.00 0.70 H new ATOM 0 HB VAL A 260 1.687 4.077 -1.879 1.00 0.76 H new ATOM 0 HG11 VAL A 260 2.758 4.722 0.241 1.00 0.96 H new ATOM 0 HG12 VAL A 260 2.565 6.112 -0.854 1.00 0.96 H new ATOM 0 HG13 VAL A 260 1.464 5.908 0.530 1.00 0.96 H new ATOM 0 HG21 VAL A 260 1.137 2.872 0.207 1.00 0.91 H new ATOM 0 HG22 VAL A 260 -0.224 3.985 0.484 1.00 0.91 H new ATOM 0 HG23 VAL A 260 -0.238 2.895 -0.923 1.00 0.91 H new ATOM 173 N LEU A 261 1.485 6.440 -3.535 1.00 0.48 N ATOM 174 CA LEU A 261 2.179 7.517 -4.250 1.00 0.48 C ATOM 175 C LEU A 261 1.197 8.601 -4.699 1.00 0.49 C ATOM 176 O LEU A 261 1.505 9.788 -4.640 1.00 0.54 O ATOM 177 CB LEU A 261 2.937 6.964 -5.455 1.00 0.53 C ATOM 178 CG LEU A 261 4.171 6.128 -5.108 1.00 0.68 C ATOM 179 CD1 LEU A 261 4.887 5.692 -6.373 1.00 0.84 C ATOM 180 CD2 LEU A 261 5.108 6.916 -4.201 1.00 0.86 C ATOM 0 H LEU A 261 1.609 5.514 -3.945 1.00 0.48 H new ATOM 0 HA LEU A 261 2.895 7.966 -3.561 1.00 0.48 H new ATOM 0 HB2 LEU A 261 2.255 6.352 -6.046 1.00 0.53 H new ATOM 0 HB3 LEU A 261 3.246 7.797 -6.086 1.00 0.53 H new ATOM 0 HG LEU A 261 3.848 5.235 -4.573 1.00 0.68 H new ATOM 0 HD11 LEU A 261 5.762 5.098 -6.109 1.00 0.84 H new ATOM 0 HD12 LEU A 261 4.213 5.092 -6.984 1.00 0.84 H new ATOM 0 HD13 LEU A 261 5.201 6.572 -6.935 1.00 0.84 H new ATOM 0 HD21 LEU A 261 5.981 6.308 -3.963 1.00 0.86 H new ATOM 0 HD22 LEU A 261 5.427 7.826 -4.710 1.00 0.86 H new ATOM 0 HD23 LEU A 261 4.587 7.179 -3.280 1.00 0.86 H new ATOM 192 N THR A 262 0.010 8.182 -5.132 1.00 0.54 N ATOM 193 CA THR A 262 -1.029 9.118 -5.568 1.00 0.68 C ATOM 194 C THR A 262 -1.514 9.968 -4.393 1.00 0.74 C ATOM 195 O THR A 262 -1.593 11.194 -4.482 1.00 0.80 O ATOM 196 CB THR A 262 -2.239 8.372 -6.176 1.00 0.83 C ATOM 197 OG1 THR A 262 -1.827 7.610 -7.317 1.00 0.84 O ATOM 198 CG2 THR A 262 -3.337 9.342 -6.581 1.00 1.03 C ATOM 0 H THR A 262 -0.258 7.200 -5.191 1.00 0.54 H new ATOM 0 HA THR A 262 -0.586 9.759 -6.330 1.00 0.68 H new ATOM 0 HB THR A 262 -2.635 7.702 -5.413 1.00 0.83 H new ATOM 0 HG1 THR A 262 -1.326 6.822 -7.020 1.00 0.84 H new ATOM 0 HG21 THR A 262 -4.174 8.788 -7.005 1.00 1.03 H new ATOM 0 HG22 THR A 262 -3.675 9.895 -5.705 1.00 1.03 H new ATOM 0 HG23 THR A 262 -2.950 10.040 -7.324 1.00 1.03 H new ATOM 206 N MET A 263 -1.831 9.301 -3.286 1.00 0.77 N ATOM 207 CA MET A 263 -2.302 9.976 -2.078 1.00 0.90 C ATOM 208 C MET A 263 -1.245 10.945 -1.524 1.00 0.84 C ATOM 209 O MET A 263 -1.537 12.113 -1.272 1.00 0.97 O ATOM 210 CB MET A 263 -2.674 8.940 -1.014 1.00 1.00 C ATOM 211 CG MET A 263 -3.269 9.544 0.249 1.00 1.15 C ATOM 212 SD MET A 263 -3.684 8.295 1.480 1.00 1.25 S ATOM 213 CE MET A 263 -4.309 9.328 2.802 1.00 1.42 C ATOM 0 H MET A 263 -1.770 8.286 -3.200 1.00 0.77 H new ATOM 0 HA MET A 263 -3.184 10.560 -2.341 1.00 0.90 H new ATOM 0 HB2 MET A 263 -3.388 8.236 -1.440 1.00 1.00 H new ATOM 0 HB3 MET A 263 -1.784 8.370 -0.748 1.00 1.00 H new ATOM 0 HG2 MET A 263 -2.560 10.252 0.679 1.00 1.15 H new ATOM 0 HG3 MET A 263 -4.166 10.108 -0.009 1.00 1.15 H new ATOM 0 HE1 MET A 263 -4.609 8.702 3.642 1.00 1.42 H new ATOM 0 HE2 MET A 263 -3.529 10.018 3.124 1.00 1.42 H new ATOM 0 HE3 MET A 263 -5.170 9.894 2.446 1.00 1.42 H new