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 76:sc= 1.25 USER MOD Single : A 259 THR OG1 : rot -76:sc= 1.17 USER MOD Single : A 262 THR OG1 : rot 54:sc= 1.3 USER MOD Single : A 263 MET CE :methyl 154:sc= -0.175 (180deg=-0.891) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 253 0.721 -5.204 -4.846 1.00 2.00 N ATOM 62 CA VAL A 253 1.867 -4.322 -4.632 1.00 2.06 C ATOM 63 C VAL A 253 1.767 -3.087 -5.526 1.00 1.95 C ATOM 64 O VAL A 253 1.899 -1.956 -5.055 1.00 1.84 O ATOM 65 CB VAL A 253 3.199 -5.052 -4.912 1.00 2.40 C ATOM 66 CG1 VAL A 253 4.390 -4.145 -4.629 1.00 2.54 C ATOM 67 CG2 VAL A 253 3.291 -6.329 -4.090 1.00 2.53 C ATOM 0 HA VAL A 253 1.852 -4.015 -3.586 1.00 2.06 H new ATOM 0 HB VAL A 253 3.223 -5.318 -5.969 1.00 2.40 H new ATOM 0 HG11 VAL A 253 5.315 -4.684 -4.834 1.00 2.54 H new ATOM 0 HG12 VAL A 253 4.335 -3.263 -5.267 1.00 2.54 H new ATOM 0 HG13 VAL A 253 4.373 -3.838 -3.583 1.00 2.54 H new ATOM 0 HG21 VAL A 253 4.236 -6.830 -4.300 1.00 2.53 H new ATOM 0 HG22 VAL A 253 3.239 -6.083 -3.029 1.00 2.53 H new ATOM 0 HG23 VAL A 253 2.464 -6.990 -4.351 1.00 2.53 H new ATOM 77 N GLY A 254 1.507 -3.317 -6.813 1.00 2.03 N ATOM 78 CA GLY A 254 1.363 -2.222 -7.763 1.00 1.98 C ATOM 79 C GLY A 254 0.247 -1.270 -7.368 1.00 1.68 C ATOM 80 O GLY A 254 0.441 -0.053 -7.335 1.00 1.58 O ATOM 0 H GLY A 254 1.393 -4.247 -7.217 1.00 2.03 H new ATOM 0 HA2 GLY A 254 2.302 -1.673 -7.828 1.00 1.98 H new ATOM 0 HA3 GLY A 254 1.161 -2.626 -8.755 1.00 1.98 H new ATOM 84 N LEU A 255 -0.913 -1.832 -7.032 1.00 1.58 N ATOM 85 CA LEU A 255 -2.056 -1.034 -6.598 1.00 1.34 C ATOM 86 C LEU A 255 -1.723 -0.250 -5.338 1.00 1.15 C ATOM 87 O LEU A 255 -2.044 0.934 -5.215 1.00 1.00 O ATOM 88 CB LEU A 255 -3.257 -1.928 -6.325 1.00 1.39 C ATOM 89 CG LEU A 255 -4.225 -2.060 -7.489 1.00 1.58 C ATOM 90 CD1 LEU A 255 -5.374 -2.977 -7.111 1.00 1.74 C ATOM 91 CD2 LEU A 255 -4.736 -0.685 -7.891 1.00 1.53 C ATOM 0 H LEU A 255 -1.085 -2.837 -7.052 1.00 1.58 H new ATOM 0 HA LEU A 255 -2.296 -0.336 -7.400 1.00 1.34 H new ATOM 0 HB2 LEU A 255 -2.900 -2.921 -6.052 1.00 1.39 H new ATOM 0 HB3 LEU A 255 -3.797 -1.536 -5.463 1.00 1.39 H new ATOM 0 HG LEU A 255 -3.707 -2.499 -8.342 1.00 1.58 H new ATOM 0 HD11 LEU A 255 -6.062 -3.064 -7.952 1.00 1.74 H new ATOM 0 HD12 LEU A 255 -4.984 -3.963 -6.857 1.00 1.74 H new ATOM 0 HD13 LEU A 255 -5.902 -2.563 -6.252 1.00 1.74 H new ATOM 0 HD21 LEU A 255 -5.430 -0.784 -8.726 1.00 1.53 H new ATOM 0 HD22 LEU A 255 -5.249 -0.226 -7.046 1.00 1.53 H new ATOM 0 HD23 LEU A 255 -3.896 -0.058 -8.190 1.00 1.53 H new ATOM 103 N GLY A 256 -1.077 -0.926 -4.398 1.00 1.22 N ATOM 104 CA GLY A 256 -0.707 -0.298 -3.153 1.00 1.17 C ATOM 105 C GLY A 256 0.267 0.856 -3.335 1.00 1.25 C ATOM 106 O GLY A 256 0.015 1.956 -2.852 1.00 1.15 O ATOM 0 H GLY A 256 -0.803 -1.905 -4.480 1.00 1.22 H new ATOM 0 HA2 GLY A 256 -1.606 0.067 -2.656 1.00 1.17 H new ATOM 0 HA3 GLY A 256 -0.260 -1.043 -2.495 1.00 1.17 H new ATOM 110 N ILE A 257 1.374 0.625 -4.041 1.00 1.48 N ATOM 111 CA ILE A 257 2.351 1.692 -4.262 1.00 1.64 C ATOM 112 C ILE A 257 1.747 2.836 -5.086 1.00 1.47 C ATOM 113 O ILE A 257 2.021 4.005 -4.822 1.00 1.51 O ATOM 114 CB ILE A 257 3.663 1.180 -4.918 1.00 1.96 C ATOM 115 CG1 ILE A 257 3.415 0.531 -6.285 1.00 2.01 C ATOM 116 CG2 ILE A 257 4.364 0.198 -3.992 1.00 2.15 C ATOM 117 CD1 ILE A 257 3.674 1.456 -7.457 1.00 2.09 C ATOM 0 H ILE A 257 1.614 -0.272 -4.462 1.00 1.48 H new ATOM 0 HA ILE A 257 2.616 2.074 -3.276 1.00 1.64 H new ATOM 0 HB ILE A 257 4.303 2.047 -5.082 1.00 1.96 H new ATOM 0 HG12 ILE A 257 4.052 -0.348 -6.380 1.00 2.01 H new ATOM 0 HG13 ILE A 257 2.383 0.183 -6.330 1.00 2.01 H new ATOM 0 HG21 ILE A 257 5.282 -0.154 -4.463 1.00 2.15 H new ATOM 0 HG22 ILE A 257 4.605 0.693 -3.052 1.00 2.15 H new ATOM 0 HG23 ILE A 257 3.708 -0.650 -3.797 1.00 2.15 H new ATOM 0 HD11 ILE A 257 3.477 0.926 -8.389 1.00 2.09 H new ATOM 0 HD12 ILE A 257 3.018 2.324 -7.387 1.00 2.09 H new ATOM 0 HD13 ILE A 257 4.713 1.784 -7.439 1.00 2.09 H new ATOM 129 N THR A 258 0.912 2.493 -6.069 1.00 1.36 N ATOM 130 CA THR A 258 0.261 3.498 -6.914 1.00 1.25 C ATOM 131 C THR A 258 -0.687 4.377 -6.096 1.00 0.98 C ATOM 132 O THR A 258 -0.654 5.605 -6.196 1.00 0.98 O ATOM 133 CB THR A 258 -0.531 2.847 -8.069 1.00 1.30 C ATOM 134 OG1 THR A 258 0.338 2.031 -8.864 1.00 1.59 O ATOM 135 CG2 THR A 258 -1.184 3.902 -8.950 1.00 1.28 C ATOM 0 H THR A 258 0.671 1.529 -6.300 1.00 1.36 H new ATOM 0 HA THR A 258 1.056 4.114 -7.334 1.00 1.25 H new ATOM 0 HB THR A 258 -1.314 2.228 -7.631 1.00 1.30 H new ATOM 0 HG1 THR A 258 0.526 1.194 -8.390 1.00 1.59 H new ATOM 0 HG21 THR A 258 -1.735 3.414 -9.754 1.00 1.28 H new ATOM 0 HG22 THR A 258 -1.870 4.501 -8.352 1.00 1.28 H new ATOM 0 HG23 THR A 258 -0.415 4.547 -9.376 1.00 1.28 H new ATOM 143 N THR A 259 -1.524 3.744 -5.274 1.00 0.82 N ATOM 144 CA THR A 259 -2.467 4.480 -4.433 1.00 0.65 C ATOM 145 C THR A 259 -1.726 5.332 -3.410 1.00 0.78 C ATOM 146 O THR A 259 -2.046 6.506 -3.225 1.00 0.80 O ATOM 147 CB THR A 259 -3.459 3.545 -3.712 1.00 0.60 C ATOM 148 OG1 THR A 259 -2.762 2.472 -3.070 1.00 0.70 O ATOM 149 CG2 THR A 259 -4.478 2.983 -4.691 1.00 0.70 C ATOM 0 H THR A 259 -1.568 2.730 -5.173 1.00 0.82 H new ATOM 0 HA THR A 259 -3.041 5.127 -5.096 1.00 0.65 H new ATOM 0 HB THR A 259 -3.984 4.130 -2.956 1.00 0.60 H new ATOM 0 HG1 THR A 259 -2.489 1.812 -3.741 1.00 0.70 H new ATOM 0 HG21 THR A 259 -5.168 2.326 -4.161 1.00 0.70 H new ATOM 0 HG22 THR A 259 -5.035 3.802 -5.147 1.00 0.70 H new ATOM 0 HG23 THR A 259 -3.963 2.418 -5.468 1.00 0.70 H new ATOM 157 N VAL A 260 -0.715 4.747 -2.769 1.00 0.98 N ATOM 158 CA VAL A 260 0.088 5.472 -1.791 1.00 1.22 C ATOM 159 C VAL A 260 0.799 6.655 -2.455 1.00 1.34 C ATOM 160 O VAL A 260 0.719 7.782 -1.965 1.00 1.44 O ATOM 161 CB VAL A 260 1.127 4.553 -1.115 1.00 1.46 C ATOM 162 CG1 VAL A 260 2.100 5.361 -0.269 1.00 1.77 C ATOM 163 CG2 VAL A 260 0.432 3.503 -0.262 1.00 1.43 C ATOM 0 H VAL A 260 -0.435 3.776 -2.910 1.00 0.98 H new ATOM 0 HA VAL A 260 -0.590 5.842 -1.022 1.00 1.22 H new ATOM 0 HB VAL A 260 1.694 4.050 -1.898 1.00 1.46 H new ATOM 0 HG11 VAL A 260 2.822 4.690 0.196 1.00 1.77 H new ATOM 0 HG12 VAL A 260 2.625 6.076 -0.902 1.00 1.77 H new ATOM 0 HG13 VAL A 260 1.551 5.897 0.505 1.00 1.77 H new ATOM 0 HG21 VAL A 260 1.179 2.863 0.208 1.00 1.43 H new ATOM 0 HG22 VAL A 260 -0.161 3.995 0.509 1.00 1.43 H new ATOM 0 HG23 VAL A 260 -0.221 2.897 -0.891 1.00 1.43 H new ATOM 173 N LEU A 261 1.467 6.397 -3.586 1.00 1.39 N ATOM 174 CA LEU A 261 2.169 7.447 -4.331 1.00 1.54 C ATOM 175 C LEU A 261 1.203 8.565 -4.726 1.00 1.37 C ATOM 176 O LEU A 261 1.521 9.748 -4.604 1.00 1.51 O ATOM 177 CB LEU A 261 2.829 6.870 -5.581 1.00 1.66 C ATOM 178 CG LEU A 261 3.761 7.832 -6.312 1.00 1.90 C ATOM 179 CD1 LEU A 261 4.829 8.361 -5.365 1.00 2.18 C ATOM 180 CD2 LEU A 261 4.397 7.144 -7.506 1.00 2.08 C ATOM 0 H LEU A 261 1.536 5.469 -4.005 1.00 1.39 H new ATOM 0 HA LEU A 261 2.942 7.861 -3.683 1.00 1.54 H new ATOM 0 HB2 LEU A 261 3.394 5.982 -5.300 1.00 1.66 H new ATOM 0 HB3 LEU A 261 2.049 6.547 -6.271 1.00 1.66 H new ATOM 0 HG LEU A 261 3.175 8.677 -6.673 1.00 1.90 H new ATOM 0 HD11 LEU A 261 5.485 9.046 -5.903 1.00 2.18 H new ATOM 0 HD12 LEU A 261 4.353 8.888 -4.538 1.00 2.18 H new ATOM 0 HD13 LEU A 261 5.414 7.528 -4.975 1.00 2.18 H new ATOM 0 HD21 LEU A 261 5.059 7.842 -8.018 1.00 2.08 H new ATOM 0 HD22 LEU A 261 4.971 6.282 -7.166 1.00 2.08 H new ATOM 0 HD23 LEU A 261 3.618 6.813 -8.193 1.00 2.08 H new ATOM 192 N THR A 262 0.013 8.174 -5.178 1.00 1.10 N ATOM 193 CA THR A 262 -1.021 9.132 -5.568 1.00 0.96 C ATOM 194 C THR A 262 -1.436 9.983 -4.367 1.00 1.02 C ATOM 195 O THR A 262 -1.488 11.212 -4.442 1.00 1.11 O ATOM 196 CB THR A 262 -2.268 8.409 -6.124 1.00 0.79 C ATOM 197 OG1 THR A 262 -1.918 7.626 -7.275 1.00 0.89 O ATOM 198 CG2 THR A 262 -3.359 9.401 -6.493 1.00 0.80 C ATOM 0 H THR A 262 -0.260 7.197 -5.284 1.00 1.10 H new ATOM 0 HA THR A 262 -0.603 9.770 -6.347 1.00 0.96 H new ATOM 0 HB THR A 262 -2.649 7.752 -5.342 1.00 0.79 H new ATOM 0 HG1 THR A 262 -1.181 7.022 -7.048 1.00 0.89 H new ATOM 0 HG21 THR A 262 -4.224 8.863 -6.881 1.00 0.80 H new ATOM 0 HG22 THR A 262 -3.651 9.967 -5.608 1.00 0.80 H new ATOM 0 HG23 THR A 262 -2.986 10.086 -7.255 1.00 0.80 H new ATOM 206 N MET A 263 -1.717 9.307 -3.255 1.00 1.03 N ATOM 207 CA MET A 263 -2.116 9.971 -2.014 1.00 1.19 C ATOM 208 C MET A 263 -1.030 10.933 -1.513 1.00 1.40 C ATOM 209 O MET A 263 -1.318 12.080 -1.169 1.00 1.50 O ATOM 210 CB MET A 263 -2.416 8.918 -0.943 1.00 1.24 C ATOM 211 CG MET A 263 -2.851 9.499 0.392 1.00 1.45 C ATOM 212 SD MET A 263 -3.166 8.226 1.631 1.00 1.57 S ATOM 213 CE MET A 263 -1.560 7.441 1.736 1.00 1.67 C ATOM 0 H MET A 263 -1.675 8.290 -3.188 1.00 1.03 H new ATOM 0 HA MET A 263 -3.012 10.559 -2.216 1.00 1.19 H new ATOM 0 HB2 MET A 263 -3.198 8.254 -1.310 1.00 1.24 H new ATOM 0 HB3 MET A 263 -1.526 8.308 -0.789 1.00 1.24 H new ATOM 0 HG2 MET A 263 -2.079 10.175 0.759 1.00 1.45 H new ATOM 0 HG3 MET A 263 -3.753 10.093 0.249 1.00 1.45 H new ATOM 0 HE1 MET A 263 -1.442 6.984 2.719 1.00 1.67 H new ATOM 0 HE2 MET A 263 -1.480 6.673 0.967 1.00 1.67 H new ATOM 0 HE3 MET A 263 -0.780 8.187 1.586 1.00 1.67 H new