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= 1.2 USER MOD Single : A 259 THR OG1 : rot -80:sc= 1.27 USER MOD Single : A 262 THR OG1 : rot 88:sc= 1.25 USER MOD Single : A 263 MET CE :methyl -162:sc= -0.145 (180deg=-0.727) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 253 0.729 -5.268 -4.923 1.00 0.51 N ATOM 62 CA VAL A 253 1.860 -4.370 -4.709 1.00 0.56 C ATOM 63 C VAL A 253 1.732 -3.123 -5.581 1.00 0.47 C ATOM 64 O VAL A 253 1.851 -1.998 -5.091 1.00 0.52 O ATOM 65 CB VAL A 253 3.198 -5.075 -5.018 1.00 0.67 C ATOM 66 CG1 VAL A 253 4.378 -4.147 -4.761 1.00 0.86 C ATOM 67 CG2 VAL A 253 3.327 -6.351 -4.199 1.00 0.80 C ATOM 0 HA VAL A 253 1.851 -4.078 -3.659 1.00 0.56 H new ATOM 0 HB VAL A 253 3.206 -5.340 -6.075 1.00 0.67 H new ATOM 0 HG11 VAL A 253 5.308 -4.669 -4.987 1.00 0.86 H new ATOM 0 HG12 VAL A 253 4.293 -3.266 -5.397 1.00 0.86 H new ATOM 0 HG13 VAL A 253 4.379 -3.841 -3.715 1.00 0.86 H new ATOM 0 HG21 VAL A 253 4.276 -6.836 -4.428 1.00 0.80 H new ATOM 0 HG22 VAL A 253 3.292 -6.107 -3.137 1.00 0.80 H new ATOM 0 HG23 VAL A 253 2.506 -7.025 -4.444 1.00 0.80 H new ATOM 77 N GLY A 254 1.462 -3.338 -6.870 1.00 0.40 N ATOM 78 CA GLY A 254 1.294 -2.229 -7.799 1.00 0.40 C ATOM 79 C GLY A 254 0.190 -1.281 -7.360 1.00 0.31 C ATOM 80 O GLY A 254 0.379 -0.063 -7.325 1.00 0.33 O ATOM 0 H GLY A 254 1.357 -4.263 -7.288 1.00 0.40 H new ATOM 0 HA2 GLY A 254 2.232 -1.680 -7.881 1.00 0.40 H new ATOM 0 HA3 GLY A 254 1.064 -2.618 -8.791 1.00 0.40 H new ATOM 84 N LEU A 255 -0.956 -1.845 -6.988 1.00 0.30 N ATOM 85 CA LEU A 255 -2.087 -1.052 -6.512 1.00 0.34 C ATOM 86 C LEU A 255 -1.722 -0.263 -5.260 1.00 0.35 C ATOM 87 O LEU A 255 -2.023 0.926 -5.143 1.00 0.37 O ATOM 88 CB LEU A 255 -3.271 -1.953 -6.203 1.00 0.46 C ATOM 89 CG LEU A 255 -4.239 -2.139 -7.358 1.00 0.62 C ATOM 90 CD1 LEU A 255 -5.358 -3.074 -6.945 1.00 0.78 C ATOM 91 CD2 LEU A 255 -4.787 -0.788 -7.789 1.00 0.80 C ATOM 0 H LEU A 255 -1.127 -2.850 -7.007 1.00 0.30 H new ATOM 0 HA LEU A 255 -2.353 -0.352 -7.304 1.00 0.34 H new ATOM 0 HB2 LEU A 255 -2.898 -2.930 -5.897 1.00 0.46 H new ATOM 0 HB3 LEU A 255 -3.814 -1.539 -5.353 1.00 0.46 H new ATOM 0 HG LEU A 255 -3.718 -2.585 -8.205 1.00 0.62 H new ATOM 0 HD11 LEU A 255 -6.050 -3.204 -7.777 1.00 0.78 H new ATOM 0 HD12 LEU A 255 -4.940 -4.041 -6.666 1.00 0.78 H new ATOM 0 HD13 LEU A 255 -5.891 -2.650 -6.094 1.00 0.78 H new ATOM 0 HD21 LEU A 255 -5.481 -0.925 -8.618 1.00 0.80 H new ATOM 0 HD22 LEU A 255 -5.308 -0.323 -6.952 1.00 0.80 H new ATOM 0 HD23 LEU A 255 -3.965 -0.146 -8.106 1.00 0.80 H new ATOM 103 N GLY A 256 -1.073 -0.940 -4.322 1.00 0.42 N ATOM 104 CA GLY A 256 -0.679 -0.299 -3.089 1.00 0.51 C ATOM 105 C GLY A 256 0.303 0.844 -3.298 1.00 0.48 C ATOM 106 O GLY A 256 0.079 1.951 -2.811 1.00 0.51 O ATOM 0 H GLY A 256 -0.813 -1.924 -4.396 1.00 0.42 H new ATOM 0 HA2 GLY A 256 -1.567 0.081 -2.584 1.00 0.51 H new ATOM 0 HA3 GLY A 256 -0.229 -1.040 -2.429 1.00 0.51 H new ATOM 110 N ILE A 257 1.394 0.591 -4.024 1.00 0.49 N ATOM 111 CA ILE A 257 2.390 1.638 -4.266 1.00 0.54 C ATOM 112 C ILE A 257 1.809 2.806 -5.077 1.00 0.44 C ATOM 113 O ILE A 257 2.086 3.967 -4.775 1.00 0.50 O ATOM 114 CB ILE A 257 3.678 1.095 -4.941 1.00 0.66 C ATOM 115 CG1 ILE A 257 3.388 0.451 -6.300 1.00 0.60 C ATOM 116 CG2 ILE A 257 4.370 0.098 -4.024 1.00 0.82 C ATOM 117 CD1 ILE A 257 3.751 1.325 -7.481 1.00 0.69 C ATOM 0 H ILE A 257 1.609 -0.312 -4.448 1.00 0.49 H new ATOM 0 HA ILE A 257 2.672 2.013 -3.282 1.00 0.54 H new ATOM 0 HB ILE A 257 4.338 1.944 -5.117 1.00 0.66 H new ATOM 0 HG12 ILE A 257 3.938 -0.487 -6.372 1.00 0.60 H new ATOM 0 HG13 ILE A 257 2.328 0.204 -6.355 1.00 0.60 H new ATOM 0 HG21 ILE A 257 5.272 -0.276 -4.508 1.00 0.82 H new ATOM 0 HG22 ILE A 257 4.637 0.589 -3.088 1.00 0.82 H new ATOM 0 HG23 ILE A 257 3.697 -0.734 -3.818 1.00 0.82 H new ATOM 0 HD11 ILE A 257 3.517 0.801 -8.407 1.00 0.69 H new ATOM 0 HD12 ILE A 257 3.181 2.253 -7.435 1.00 0.69 H new ATOM 0 HD13 ILE A 257 4.817 1.552 -7.452 1.00 0.69 H new ATOM 129 N THR A 258 0.995 2.505 -6.093 1.00 0.35 N ATOM 130 CA THR A 258 0.386 3.556 -6.918 1.00 0.33 C ATOM 131 C THR A 258 -0.599 4.408 -6.116 1.00 0.28 C ATOM 132 O THR A 258 -0.594 5.635 -6.226 1.00 0.33 O ATOM 133 CB THR A 258 -0.343 2.994 -8.156 1.00 0.37 C ATOM 134 OG1 THR A 258 -1.240 1.943 -7.776 1.00 0.34 O ATOM 135 CG2 THR A 258 0.649 2.484 -9.191 1.00 0.52 C ATOM 0 H THR A 258 0.744 1.554 -6.363 1.00 0.35 H new ATOM 0 HA THR A 258 1.217 4.176 -7.254 1.00 0.33 H new ATOM 0 HB THR A 258 -0.917 3.806 -8.603 1.00 0.37 H new ATOM 0 HG1 THR A 258 -0.725 1.144 -7.536 1.00 0.34 H new ATOM 0 HG21 THR A 258 0.107 2.094 -10.053 1.00 0.52 H new ATOM 0 HG22 THR A 258 1.296 3.302 -9.509 1.00 0.52 H new ATOM 0 HG23 THR A 258 1.255 1.691 -8.754 1.00 0.52 H new ATOM 143 N THR A 259 -1.439 3.765 -5.304 1.00 0.28 N ATOM 144 CA THR A 259 -2.408 4.500 -4.490 1.00 0.33 C ATOM 145 C THR A 259 -1.696 5.354 -3.449 1.00 0.35 C ATOM 146 O THR A 259 -1.998 6.539 -3.300 1.00 0.38 O ATOM 147 CB THR A 259 -3.420 3.573 -3.786 1.00 0.46 C ATOM 148 OG1 THR A 259 -2.737 2.514 -3.104 1.00 0.49 O ATOM 149 CG2 THR A 259 -4.408 2.993 -4.786 1.00 0.54 C ATOM 0 H THR A 259 -1.469 2.752 -5.193 1.00 0.28 H new ATOM 0 HA THR A 259 -2.965 5.138 -5.176 1.00 0.33 H new ATOM 0 HB THR A 259 -3.972 4.166 -3.057 1.00 0.46 H new ATOM 0 HG1 THR A 259 -2.492 1.816 -3.746 1.00 0.49 H new ATOM 0 HG21 THR A 259 -5.112 2.343 -4.267 1.00 0.54 H new ATOM 0 HG22 THR A 259 -4.953 3.803 -5.271 1.00 0.54 H new ATOM 0 HG23 THR A 259 -3.869 2.417 -5.538 1.00 0.54 H new ATOM 157 N VAL A 260 -0.729 4.757 -2.750 1.00 0.43 N ATOM 158 CA VAL A 260 0.043 5.487 -1.746 1.00 0.54 C ATOM 159 C VAL A 260 0.768 6.675 -2.388 1.00 0.51 C ATOM 160 O VAL A 260 0.721 7.791 -1.870 1.00 0.54 O ATOM 161 CB VAL A 260 1.063 4.569 -1.034 1.00 0.67 C ATOM 162 CG1 VAL A 260 1.993 5.375 -0.138 1.00 0.84 C ATOM 163 CG2 VAL A 260 0.337 3.506 -0.221 1.00 0.75 C ATOM 0 H VAL A 260 -0.464 3.778 -2.860 1.00 0.43 H new ATOM 0 HA VAL A 260 -0.658 5.856 -0.998 1.00 0.54 H new ATOM 0 HB VAL A 260 1.669 4.079 -1.797 1.00 0.67 H new ATOM 0 HG11 VAL A 260 2.700 4.704 0.350 1.00 0.84 H new ATOM 0 HG12 VAL A 260 2.539 6.102 -0.740 1.00 0.84 H new ATOM 0 HG13 VAL A 260 1.407 5.897 0.618 1.00 0.84 H new ATOM 0 HG21 VAL A 260 1.067 2.866 0.275 1.00 0.75 H new ATOM 0 HG22 VAL A 260 -0.292 3.987 0.528 1.00 0.75 H new ATOM 0 HG23 VAL A 260 -0.284 2.902 -0.883 1.00 0.75 H new ATOM 173 N LEU A 261 1.408 6.433 -3.536 1.00 0.50 N ATOM 174 CA LEU A 261 2.113 7.489 -4.263 1.00 0.56 C ATOM 175 C LEU A 261 1.141 8.598 -4.675 1.00 0.47 C ATOM 176 O LEU A 261 1.413 9.782 -4.478 1.00 0.56 O ATOM 177 CB LEU A 261 2.804 6.921 -5.499 1.00 0.65 C ATOM 178 CG LEU A 261 3.759 7.887 -6.194 1.00 0.83 C ATOM 179 CD1 LEU A 261 4.810 8.387 -5.212 1.00 0.98 C ATOM 180 CD2 LEU A 261 4.416 7.213 -7.385 1.00 1.02 C ATOM 0 H LEU A 261 1.451 5.516 -3.980 1.00 0.50 H new ATOM 0 HA LEU A 261 2.869 7.910 -3.600 1.00 0.56 H new ATOM 0 HB2 LEU A 261 3.358 6.028 -5.211 1.00 0.65 H new ATOM 0 HB3 LEU A 261 2.042 6.607 -6.213 1.00 0.65 H new ATOM 0 HG LEU A 261 3.190 8.744 -6.555 1.00 0.83 H new ATOM 0 HD11 LEU A 261 5.485 9.075 -5.721 1.00 0.98 H new ATOM 0 HD12 LEU A 261 4.320 8.903 -4.386 1.00 0.98 H new ATOM 0 HD13 LEU A 261 5.378 7.541 -4.825 1.00 0.98 H new ATOM 0 HD21 LEU A 261 5.095 7.914 -7.871 1.00 1.02 H new ATOM 0 HD22 LEU A 261 4.976 6.341 -7.046 1.00 1.02 H new ATOM 0 HD23 LEU A 261 3.650 6.899 -8.094 1.00 1.02 H new ATOM 192 N THR A 262 -0.003 8.202 -5.231 1.00 0.37 N ATOM 193 CA THR A 262 -1.031 9.156 -5.654 1.00 0.39 C ATOM 194 C THR A 262 -1.520 9.985 -4.465 1.00 0.35 C ATOM 195 O THR A 262 -1.576 11.214 -4.521 1.00 0.42 O ATOM 196 CB THR A 262 -2.243 8.433 -6.280 1.00 0.45 C ATOM 197 OG1 THR A 262 -1.825 7.636 -7.395 1.00 0.59 O ATOM 198 CG2 THR A 262 -3.300 9.428 -6.731 1.00 0.56 C ATOM 0 H THR A 262 -0.243 7.225 -5.400 1.00 0.37 H new ATOM 0 HA THR A 262 -0.576 9.808 -6.400 1.00 0.39 H new ATOM 0 HB THR A 262 -2.678 7.787 -5.517 1.00 0.45 H new ATOM 0 HG1 THR A 262 -1.562 6.746 -7.081 1.00 0.59 H new ATOM 0 HG21 THR A 262 -4.142 8.891 -7.168 1.00 0.56 H new ATOM 0 HG22 THR A 262 -3.644 10.007 -5.874 1.00 0.56 H new ATOM 0 HG23 THR A 262 -2.873 10.100 -7.475 1.00 0.56 H new ATOM 206 N MET A 263 -1.865 9.294 -3.388 1.00 0.35 N ATOM 207 CA MET A 263 -2.345 9.939 -2.168 1.00 0.42 C ATOM 208 C MET A 263 -1.297 10.891 -1.572 1.00 0.43 C ATOM 209 O MET A 263 -1.617 12.028 -1.215 1.00 0.47 O ATOM 210 CB MET A 263 -2.726 8.870 -1.140 1.00 0.55 C ATOM 211 CG MET A 263 -3.402 9.418 0.105 1.00 0.74 C ATOM 212 SD MET A 263 -3.776 8.132 1.312 1.00 1.00 S ATOM 213 CE MET A 263 -4.830 7.047 0.350 1.00 1.21 C ATOM 0 H MET A 263 -1.822 8.276 -3.332 1.00 0.35 H new ATOM 0 HA MET A 263 -3.220 10.536 -2.426 1.00 0.42 H new ATOM 0 HB2 MET A 263 -3.391 8.147 -1.613 1.00 0.55 H new ATOM 0 HB3 MET A 263 -1.827 8.330 -0.844 1.00 0.55 H new ATOM 0 HG2 MET A 263 -2.757 10.167 0.565 1.00 0.74 H new ATOM 0 HG3 MET A 263 -4.325 9.924 -0.180 1.00 0.74 H new ATOM 0 HE1 MET A 263 -5.392 6.397 1.021 1.00 1.21 H new ATOM 0 HE2 MET A 263 -5.524 7.644 -0.242 1.00 1.21 H new ATOM 0 HE3 MET A 263 -4.216 6.439 -0.315 1.00 1.21 H new