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 64:sc= 1.32 USER MOD Single : A 259 THR OG1 : rot -78:sc= 0.914 USER MOD Single : A 262 THR OG1 : rot 87:sc= 1.32 USER MOD Single : A 263 MET CE :methyl 149:sc= -0.205 (180deg=-1.13) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 253 0.611 -5.197 -4.761 1.00 1.19 N ATOM 62 CA VAL A 253 1.798 -4.365 -4.572 1.00 1.43 C ATOM 63 C VAL A 253 1.765 -3.148 -5.499 1.00 1.07 C ATOM 64 O VAL A 253 1.971 -2.016 -5.057 1.00 1.11 O ATOM 65 CB VAL A 253 3.088 -5.174 -4.800 1.00 1.89 C ATOM 66 CG1 VAL A 253 4.313 -4.342 -4.452 1.00 2.33 C ATOM 67 CG2 VAL A 253 3.047 -6.458 -3.982 1.00 2.23 C ATOM 0 HA VAL A 253 1.793 -4.015 -3.540 1.00 1.43 H new ATOM 0 HB VAL A 253 3.157 -5.439 -5.855 1.00 1.89 H new ATOM 0 HG11 VAL A 253 5.214 -4.932 -4.620 1.00 2.33 H new ATOM 0 HG12 VAL A 253 4.339 -3.452 -5.081 1.00 2.33 H new ATOM 0 HG13 VAL A 253 4.265 -4.044 -3.405 1.00 2.33 H new ATOM 0 HG21 VAL A 253 3.963 -7.025 -4.149 1.00 2.23 H new ATOM 0 HG22 VAL A 253 2.960 -6.213 -2.924 1.00 2.23 H new ATOM 0 HG23 VAL A 253 2.189 -7.057 -4.288 1.00 2.23 H new ATOM 77 N GLY A 254 1.471 -3.387 -6.777 1.00 0.90 N ATOM 78 CA GLY A 254 1.379 -2.299 -7.741 1.00 1.00 C ATOM 79 C GLY A 254 0.285 -1.307 -7.373 1.00 0.65 C ATOM 80 O GLY A 254 0.519 -0.097 -7.324 1.00 0.78 O ATOM 0 H GLY A 254 1.295 -4.315 -7.162 1.00 0.90 H new ATOM 0 HA2 GLY A 254 2.336 -1.780 -7.796 1.00 1.00 H new ATOM 0 HA3 GLY A 254 1.181 -2.707 -8.732 1.00 1.00 H new ATOM 84 N LEU A 255 -0.909 -1.826 -7.081 1.00 0.51 N ATOM 85 CA LEU A 255 -2.040 -0.988 -6.682 1.00 0.85 C ATOM 86 C LEU A 255 -1.715 -0.231 -5.392 1.00 0.71 C ATOM 87 O LEU A 255 -2.054 0.942 -5.238 1.00 0.85 O ATOM 88 CB LEU A 255 -3.286 -1.839 -6.485 1.00 1.30 C ATOM 89 CG LEU A 255 -4.582 -1.041 -6.478 1.00 1.86 C ATOM 90 CD1 LEU A 255 -4.819 -0.401 -7.841 1.00 2.13 C ATOM 91 CD2 LEU A 255 -5.750 -1.926 -6.082 1.00 2.34 C ATOM 0 H LEU A 255 -1.117 -2.824 -7.114 1.00 0.51 H new ATOM 0 HA LEU A 255 -2.229 -0.265 -7.475 1.00 0.85 H new ATOM 0 HB2 LEU A 255 -3.334 -2.585 -7.278 1.00 1.30 H new ATOM 0 HB3 LEU A 255 -3.199 -2.381 -5.543 1.00 1.30 H new ATOM 0 HG LEU A 255 -4.497 -0.244 -5.739 1.00 1.86 H new ATOM 0 HD11 LEU A 255 -5.750 0.166 -7.820 1.00 2.13 H new ATOM 0 HD12 LEU A 255 -3.992 0.268 -8.078 1.00 2.13 H new ATOM 0 HD13 LEU A 255 -4.885 -1.179 -8.602 1.00 2.13 H new ATOM 0 HD21 LEU A 255 -6.668 -1.339 -6.082 1.00 2.34 H new ATOM 0 HD22 LEU A 255 -5.843 -2.746 -6.794 1.00 2.34 H new ATOM 0 HD23 LEU A 255 -5.578 -2.330 -5.084 1.00 2.34 H new ATOM 103 N GLY A 256 -1.040 -0.917 -4.472 1.00 0.78 N ATOM 104 CA GLY A 256 -0.658 -0.313 -3.210 1.00 1.13 C ATOM 105 C GLY A 256 0.299 0.853 -3.381 1.00 0.92 C ATOM 106 O GLY A 256 0.024 1.951 -2.904 1.00 0.97 O ATOM 0 H GLY A 256 -0.750 -1.889 -4.582 1.00 0.78 H new ATOM 0 HA2 GLY A 256 -1.553 0.031 -2.691 1.00 1.13 H new ATOM 0 HA3 GLY A 256 -0.193 -1.069 -2.577 1.00 1.13 H new ATOM 110 N ILE A 257 1.417 0.634 -4.070 1.00 0.91 N ATOM 111 CA ILE A 257 2.383 1.712 -4.286 1.00 1.10 C ATOM 112 C ILE A 257 1.768 2.845 -5.117 1.00 0.75 C ATOM 113 O ILE A 257 2.050 4.018 -4.878 1.00 0.83 O ATOM 114 CB ILE A 257 3.706 1.209 -4.927 1.00 1.60 C ATOM 115 CG1 ILE A 257 3.476 0.536 -6.286 1.00 1.55 C ATOM 116 CG2 ILE A 257 4.413 0.250 -3.982 1.00 2.03 C ATOM 117 CD1 ILE A 257 3.698 1.451 -7.472 1.00 1.81 C ATOM 0 H ILE A 257 1.675 -0.263 -4.482 1.00 0.91 H new ATOM 0 HA ILE A 257 2.639 2.104 -3.302 1.00 1.10 H new ATOM 0 HB ILE A 257 4.335 2.083 -5.100 1.00 1.60 H new ATOM 0 HG12 ILE A 257 4.143 -0.322 -6.372 1.00 1.55 H new ATOM 0 HG13 ILE A 257 2.456 0.152 -6.322 1.00 1.55 H new ATOM 0 HG21 ILE A 257 5.339 -0.097 -4.441 1.00 2.03 H new ATOM 0 HG22 ILE A 257 4.641 0.762 -3.047 1.00 2.03 H new ATOM 0 HG23 ILE A 257 3.767 -0.604 -3.780 1.00 2.03 H new ATOM 0 HD11 ILE A 257 3.516 0.901 -8.395 1.00 1.81 H new ATOM 0 HD12 ILE A 257 3.013 2.297 -7.412 1.00 1.81 H new ATOM 0 HD13 ILE A 257 4.725 1.815 -7.463 1.00 1.81 H new ATOM 129 N THR A 258 0.907 2.487 -6.075 1.00 0.60 N ATOM 130 CA THR A 258 0.237 3.478 -6.923 1.00 0.89 C ATOM 131 C THR A 258 -0.690 4.375 -6.097 1.00 0.77 C ATOM 132 O THR A 258 -0.657 5.601 -6.221 1.00 0.94 O ATOM 133 CB THR A 258 -0.594 2.805 -8.036 1.00 1.28 C ATOM 134 OG1 THR A 258 0.246 1.965 -8.837 1.00 1.50 O ATOM 135 CG2 THR A 258 -1.267 3.841 -8.926 1.00 1.79 C ATOM 0 H THR A 258 0.658 1.520 -6.282 1.00 0.60 H new ATOM 0 HA THR A 258 1.023 4.081 -7.377 1.00 0.89 H new ATOM 0 HB THR A 258 -1.367 2.204 -7.557 1.00 1.28 H new ATOM 0 HG1 THR A 258 0.595 1.233 -8.288 1.00 1.50 H new ATOM 0 HG21 THR A 258 -1.845 3.336 -9.700 1.00 1.79 H new ATOM 0 HG22 THR A 258 -1.931 4.461 -8.324 1.00 1.79 H new ATOM 0 HG23 THR A 258 -0.508 4.469 -9.392 1.00 1.79 H new ATOM 143 N THR A 259 -1.508 3.757 -5.247 1.00 0.78 N ATOM 144 CA THR A 259 -2.433 4.507 -4.398 1.00 1.16 C ATOM 145 C THR A 259 -1.675 5.352 -3.385 1.00 0.97 C ATOM 146 O THR A 259 -1.968 6.534 -3.211 1.00 1.13 O ATOM 147 CB THR A 259 -3.425 3.582 -3.662 1.00 1.61 C ATOM 148 OG1 THR A 259 -2.727 2.521 -2.999 1.00 1.50 O ATOM 149 CG2 THR A 259 -4.437 3.003 -4.638 1.00 1.94 C ATOM 0 H THR A 259 -1.550 2.745 -5.128 1.00 0.78 H new ATOM 0 HA THR A 259 -3.005 5.160 -5.057 1.00 1.16 H new ATOM 0 HB THR A 259 -3.953 4.176 -2.916 1.00 1.61 H new ATOM 0 HG1 THR A 259 -2.476 1.836 -3.653 1.00 1.50 H new ATOM 0 HG21 THR A 259 -5.129 2.353 -4.102 1.00 1.94 H new ATOM 0 HG22 THR A 259 -4.992 3.814 -5.110 1.00 1.94 H new ATOM 0 HG23 THR A 259 -3.916 2.427 -5.403 1.00 1.94 H new ATOM 157 N VAL A 260 -0.680 4.749 -2.735 1.00 0.86 N ATOM 158 CA VAL A 260 0.135 5.468 -1.762 1.00 1.06 C ATOM 159 C VAL A 260 0.839 6.660 -2.422 1.00 0.74 C ATOM 160 O VAL A 260 0.785 7.774 -1.903 1.00 0.84 O ATOM 161 CB VAL A 260 1.173 4.540 -1.096 1.00 1.44 C ATOM 162 CG1 VAL A 260 2.134 5.334 -0.222 1.00 1.85 C ATOM 163 CG2 VAL A 260 0.468 3.471 -0.273 1.00 1.82 C ATOM 0 H VAL A 260 -0.422 3.771 -2.865 1.00 0.86 H new ATOM 0 HA VAL A 260 -0.534 5.838 -0.985 1.00 1.06 H new ATOM 0 HB VAL A 260 1.753 4.056 -1.882 1.00 1.44 H new ATOM 0 HG11 VAL A 260 2.855 4.656 0.235 1.00 1.85 H new ATOM 0 HG12 VAL A 260 2.662 6.066 -0.833 1.00 1.85 H new ATOM 0 HG13 VAL A 260 1.575 5.849 0.559 1.00 1.85 H new ATOM 0 HG21 VAL A 260 1.210 2.822 0.192 1.00 1.82 H new ATOM 0 HG22 VAL A 260 -0.135 3.946 0.501 1.00 1.82 H new ATOM 0 HG23 VAL A 260 -0.177 2.878 -0.922 1.00 1.82 H new ATOM 173 N LEU A 261 1.466 6.430 -3.584 1.00 0.60 N ATOM 174 CA LEU A 261 2.143 7.502 -4.318 1.00 0.82 C ATOM 175 C LEU A 261 1.147 8.604 -4.686 1.00 0.72 C ATOM 176 O LEU A 261 1.420 9.787 -4.497 1.00 0.83 O ATOM 177 CB LEU A 261 2.808 6.959 -5.582 1.00 1.24 C ATOM 178 CG LEU A 261 3.684 7.967 -6.327 1.00 1.75 C ATOM 179 CD1 LEU A 261 4.724 8.565 -5.388 1.00 1.96 C ATOM 180 CD2 LEU A 261 4.359 7.303 -7.514 1.00 2.23 C ATOM 0 H LEU A 261 1.517 5.515 -4.032 1.00 0.60 H new ATOM 0 HA LEU A 261 2.915 7.920 -3.672 1.00 0.82 H new ATOM 0 HB2 LEU A 261 3.418 6.097 -5.313 1.00 1.24 H new ATOM 0 HB3 LEU A 261 2.032 6.602 -6.259 1.00 1.24 H new ATOM 0 HG LEU A 261 3.049 8.773 -6.695 1.00 1.75 H new ATOM 0 HD11 LEU A 261 5.339 9.280 -5.934 1.00 1.96 H new ATOM 0 HD12 LEU A 261 4.222 9.073 -4.565 1.00 1.96 H new ATOM 0 HD13 LEU A 261 5.357 7.770 -4.992 1.00 1.96 H new ATOM 0 HD21 LEU A 261 4.979 8.033 -8.035 1.00 2.23 H new ATOM 0 HD22 LEU A 261 4.983 6.480 -7.165 1.00 2.23 H new ATOM 0 HD23 LEU A 261 3.600 6.919 -8.196 1.00 2.23 H new ATOM 192 N THR A 262 -0.016 8.199 -5.189 1.00 0.83 N ATOM 193 CA THR A 262 -1.074 9.141 -5.565 1.00 1.26 C ATOM 194 C THR A 262 -1.539 9.967 -4.360 1.00 1.21 C ATOM 195 O THR A 262 -1.693 11.185 -4.441 1.00 1.40 O ATOM 196 CB THR A 262 -2.287 8.394 -6.156 1.00 1.65 C ATOM 197 OG1 THR A 262 -1.900 7.684 -7.339 1.00 1.80 O ATOM 198 CG2 THR A 262 -3.420 9.353 -6.482 1.00 2.17 C ATOM 0 H THR A 262 -0.253 7.220 -5.347 1.00 0.83 H new ATOM 0 HA THR A 262 -0.655 9.811 -6.316 1.00 1.26 H new ATOM 0 HB THR A 262 -2.642 7.687 -5.406 1.00 1.65 H new ATOM 0 HG1 THR A 262 -1.561 6.798 -7.093 1.00 1.80 H new ATOM 0 HG21 THR A 262 -4.260 8.796 -6.897 1.00 2.17 H new ATOM 0 HG22 THR A 262 -3.737 9.864 -5.573 1.00 2.17 H new ATOM 0 HG23 THR A 262 -3.077 10.088 -7.210 1.00 2.17 H new ATOM 206 N MET A 263 -1.765 9.285 -3.248 1.00 1.15 N ATOM 207 CA MET A 263 -2.216 9.927 -2.013 1.00 1.42 C ATOM 208 C MET A 263 -1.142 10.844 -1.408 1.00 1.19 C ATOM 209 O MET A 263 -1.451 11.939 -0.940 1.00 1.40 O ATOM 210 CB MET A 263 -2.620 8.854 -0.998 1.00 1.73 C ATOM 211 CG MET A 263 -3.049 9.402 0.353 1.00 2.19 C ATOM 212 SD MET A 263 -3.368 8.098 1.555 1.00 2.72 S ATOM 213 CE MET A 263 -1.752 7.332 1.660 1.00 2.53 C ATOM 0 H MET A 263 -1.643 8.275 -3.171 1.00 1.15 H new ATOM 0 HA MET A 263 -3.074 10.553 -2.258 1.00 1.42 H new ATOM 0 HB2 MET A 263 -3.437 8.266 -1.415 1.00 1.73 H new ATOM 0 HB3 MET A 263 -1.780 8.174 -0.852 1.00 1.73 H new ATOM 0 HG2 MET A 263 -2.272 10.064 0.737 1.00 2.19 H new ATOM 0 HG3 MET A 263 -3.948 10.005 0.228 1.00 2.19 H new ATOM 0 HE1 MET A 263 -1.604 6.930 2.662 1.00 2.53 H new ATOM 0 HE2 MET A 263 -1.684 6.524 0.931 1.00 2.53 H new ATOM 0 HE3 MET A 263 -0.983 8.075 1.451 1.00 2.53 H new