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 70:sc= 1.28 USER MOD Single : A 259 THR OG1 : rot -77:sc= 0.968 USER MOD Single : A 262 THR OG1 : rot 56:sc= 1.29 USER MOD Single : A 263 MET CE :methyl -163:sc= -0.0812 (180deg=-0.475) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 253 0.706 -5.243 -4.853 1.00 0.58 N ATOM 62 CA VAL A 253 1.835 -4.351 -4.609 1.00 0.74 C ATOM 63 C VAL A 253 1.775 -3.125 -5.520 1.00 0.61 C ATOM 64 O VAL A 253 1.971 -1.996 -5.068 1.00 0.64 O ATOM 65 CB VAL A 253 3.177 -5.083 -4.803 1.00 1.02 C ATOM 66 CG1 VAL A 253 4.335 -4.208 -4.347 1.00 1.30 C ATOM 67 CG2 VAL A 253 3.170 -6.407 -4.050 1.00 1.19 C ATOM 0 HA VAL A 253 1.767 -4.020 -3.573 1.00 0.74 H new ATOM 0 HB VAL A 253 3.309 -5.292 -5.865 1.00 1.02 H new ATOM 0 HG11 VAL A 253 5.274 -4.742 -4.492 1.00 1.30 H new ATOM 0 HG12 VAL A 253 4.347 -3.288 -4.931 1.00 1.30 H new ATOM 0 HG13 VAL A 253 4.214 -3.966 -3.291 1.00 1.30 H new ATOM 0 HG21 VAL A 253 4.124 -6.914 -4.196 1.00 1.19 H new ATOM 0 HG22 VAL A 253 3.017 -6.220 -2.987 1.00 1.19 H new ATOM 0 HG23 VAL A 253 2.364 -7.036 -4.428 1.00 1.19 H new ATOM 77 N GLY A 254 1.472 -3.354 -6.795 1.00 0.58 N ATOM 78 CA GLY A 254 1.360 -2.259 -7.748 1.00 0.66 C ATOM 79 C GLY A 254 0.261 -1.282 -7.366 1.00 0.47 C ATOM 80 O GLY A 254 0.481 -0.071 -7.332 1.00 0.49 O ATOM 0 H GLY A 254 1.301 -4.280 -7.187 1.00 0.58 H new ATOM 0 HA2 GLY A 254 2.311 -1.730 -7.806 1.00 0.66 H new ATOM 0 HA3 GLY A 254 1.158 -2.662 -8.741 1.00 0.66 H new ATOM 84 N LEU A 255 -0.918 -1.814 -7.050 1.00 0.41 N ATOM 85 CA LEU A 255 -2.048 -0.985 -6.638 1.00 0.52 C ATOM 86 C LEU A 255 -1.712 -0.223 -5.355 1.00 0.42 C ATOM 87 O LEU A 255 -2.011 0.968 -5.227 1.00 0.50 O ATOM 88 CB LEU A 255 -3.291 -1.839 -6.426 1.00 0.76 C ATOM 89 CG LEU A 255 -4.588 -1.043 -6.431 1.00 1.06 C ATOM 90 CD1 LEU A 255 -4.815 -0.410 -7.796 1.00 1.25 C ATOM 91 CD2 LEU A 255 -5.759 -1.926 -6.041 1.00 1.33 C ATOM 0 H LEU A 255 -1.115 -2.815 -7.071 1.00 0.41 H new ATOM 0 HA LEU A 255 -2.250 -0.266 -7.432 1.00 0.52 H new ATOM 0 HB2 LEU A 255 -3.338 -2.598 -7.207 1.00 0.76 H new ATOM 0 HB3 LEU A 255 -3.202 -2.365 -5.476 1.00 0.76 H new ATOM 0 HG LEU A 255 -4.509 -0.245 -5.693 1.00 1.06 H new ATOM 0 HD11 LEU A 255 -5.746 0.156 -7.784 1.00 1.25 H new ATOM 0 HD12 LEU A 255 -3.987 0.259 -8.029 1.00 1.25 H new ATOM 0 HD13 LEU A 255 -4.875 -1.191 -8.554 1.00 1.25 H new ATOM 0 HD21 LEU A 255 -6.677 -1.338 -6.051 1.00 1.33 H new ATOM 0 HD22 LEU A 255 -5.847 -2.748 -6.751 1.00 1.33 H new ATOM 0 HD23 LEU A 255 -5.595 -2.327 -5.041 1.00 1.33 H new ATOM 103 N GLY A 256 -1.074 -0.916 -4.410 1.00 0.45 N ATOM 104 CA GLY A 256 -0.690 -0.294 -3.154 1.00 0.66 C ATOM 105 C GLY A 256 0.273 0.869 -3.342 1.00 0.60 C ATOM 106 O GLY A 256 0.004 1.976 -2.882 1.00 0.68 O ATOM 0 H GLY A 256 -0.817 -1.899 -4.494 1.00 0.45 H new ATOM 0 HA2 GLY A 256 -1.584 0.060 -2.641 1.00 0.66 H new ATOM 0 HA3 GLY A 256 -0.228 -1.042 -2.510 1.00 0.66 H new ATOM 110 N ILE A 257 1.390 0.634 -4.031 1.00 0.59 N ATOM 111 CA ILE A 257 2.364 1.703 -4.265 1.00 0.71 C ATOM 112 C ILE A 257 1.763 2.830 -5.114 1.00 0.52 C ATOM 113 O ILE A 257 2.060 4.000 -4.893 1.00 0.60 O ATOM 114 CB ILE A 257 3.684 1.183 -4.901 1.00 0.95 C ATOM 115 CG1 ILE A 257 3.447 0.506 -6.256 1.00 0.90 C ATOM 116 CG2 ILE A 257 4.382 0.223 -3.951 1.00 1.18 C ATOM 117 CD1 ILE A 257 3.677 1.414 -7.448 1.00 1.05 C ATOM 0 H ILE A 257 1.641 -0.270 -4.431 1.00 0.59 H new ATOM 0 HA ILE A 257 2.618 2.105 -3.284 1.00 0.71 H new ATOM 0 HB ILE A 257 4.322 2.049 -5.077 1.00 0.95 H new ATOM 0 HG12 ILE A 257 4.106 -0.359 -6.339 1.00 0.90 H new ATOM 0 HG13 ILE A 257 2.424 0.132 -6.290 1.00 0.90 H new ATOM 0 HG21 ILE A 257 5.305 -0.134 -4.408 1.00 1.18 H new ATOM 0 HG22 ILE A 257 4.614 0.738 -3.019 1.00 1.18 H new ATOM 0 HG23 ILE A 257 3.728 -0.624 -3.744 1.00 1.18 H new ATOM 0 HD11 ILE A 257 3.489 0.861 -8.368 1.00 1.05 H new ATOM 0 HD12 ILE A 257 3.000 2.266 -7.392 1.00 1.05 H new ATOM 0 HD13 ILE A 257 4.708 1.768 -7.442 1.00 1.05 H new ATOM 129 N THR A 258 0.903 2.474 -6.073 1.00 0.38 N ATOM 130 CA THR A 258 0.255 3.470 -6.934 1.00 0.46 C ATOM 131 C THR A 258 -0.677 4.374 -6.123 1.00 0.37 C ATOM 132 O THR A 258 -0.637 5.601 -6.253 1.00 0.43 O ATOM 133 CB THR A 258 -0.556 2.807 -8.071 1.00 0.69 C ATOM 134 OG1 THR A 258 0.300 1.980 -8.870 1.00 0.86 O ATOM 135 CG2 THR A 258 -1.216 3.852 -8.962 1.00 0.97 C ATOM 0 H THR A 258 0.640 1.509 -6.273 1.00 0.38 H new ATOM 0 HA THR A 258 1.054 4.067 -7.374 1.00 0.46 H new ATOM 0 HB THR A 258 -1.335 2.199 -7.611 1.00 0.69 H new ATOM 0 HG1 THR A 258 0.572 1.194 -8.352 1.00 0.86 H new ATOM 0 HG21 THR A 258 -1.779 3.354 -9.752 1.00 0.97 H new ATOM 0 HG22 THR A 258 -1.892 4.464 -8.365 1.00 0.97 H new ATOM 0 HG23 THR A 258 -0.450 4.487 -9.407 1.00 0.97 H new ATOM 143 N THR A 259 -1.505 3.766 -5.273 1.00 0.42 N ATOM 144 CA THR A 259 -2.431 4.526 -4.434 1.00 0.65 C ATOM 145 C THR A 259 -1.670 5.363 -3.411 1.00 0.62 C ATOM 146 O THR A 259 -1.945 6.552 -3.249 1.00 0.70 O ATOM 147 CB THR A 259 -3.444 3.616 -3.709 1.00 0.92 C ATOM 148 OG1 THR A 259 -2.764 2.552 -3.034 1.00 0.89 O ATOM 149 CG2 THR A 259 -4.455 3.040 -4.691 1.00 1.09 C ATOM 0 H THR A 259 -1.553 2.755 -5.148 1.00 0.42 H new ATOM 0 HA THR A 259 -2.989 5.184 -5.100 1.00 0.65 H new ATOM 0 HB THR A 259 -3.977 4.222 -2.976 1.00 0.92 H new ATOM 0 HG1 THR A 259 -2.493 1.872 -3.685 1.00 0.89 H new ATOM 0 HG21 THR A 259 -5.159 2.402 -4.156 1.00 1.09 H new ATOM 0 HG22 THR A 259 -4.997 3.853 -5.174 1.00 1.09 H new ATOM 0 HG23 THR A 259 -3.934 2.452 -5.447 1.00 1.09 H new ATOM 157 N VAL A 260 -0.694 4.748 -2.741 1.00 0.64 N ATOM 158 CA VAL A 260 0.124 5.458 -1.757 1.00 0.82 C ATOM 159 C VAL A 260 0.840 6.645 -2.410 1.00 0.69 C ATOM 160 O VAL A 260 0.811 7.758 -1.882 1.00 0.78 O ATOM 161 CB VAL A 260 1.159 4.523 -1.091 1.00 1.02 C ATOM 162 CG1 VAL A 260 2.128 5.310 -0.220 1.00 1.29 C ATOM 163 CG2 VAL A 260 0.455 3.456 -0.266 1.00 1.20 C ATOM 0 H VAL A 260 -0.452 3.765 -2.861 1.00 0.64 H new ATOM 0 HA VAL A 260 -0.548 5.825 -0.981 1.00 0.82 H new ATOM 0 HB VAL A 260 1.732 4.037 -1.881 1.00 1.02 H new ATOM 0 HG11 VAL A 260 2.845 4.627 0.236 1.00 1.29 H new ATOM 0 HG12 VAL A 260 2.660 6.038 -0.833 1.00 1.29 H new ATOM 0 HG13 VAL A 260 1.574 5.830 0.562 1.00 1.29 H new ATOM 0 HG21 VAL A 260 1.197 2.805 0.197 1.00 1.20 H new ATOM 0 HG22 VAL A 260 -0.144 3.932 0.510 1.00 1.20 H new ATOM 0 HG23 VAL A 260 -0.193 2.865 -0.913 1.00 1.20 H new ATOM 173 N LEU A 261 1.453 6.410 -3.576 1.00 0.55 N ATOM 174 CA LEU A 261 2.143 7.474 -4.308 1.00 0.59 C ATOM 175 C LEU A 261 1.157 8.579 -4.695 1.00 0.44 C ATOM 176 O LEU A 261 1.440 9.764 -4.528 1.00 0.53 O ATOM 177 CB LEU A 261 2.816 6.919 -5.562 1.00 0.74 C ATOM 178 CG LEU A 261 3.733 7.908 -6.282 1.00 1.00 C ATOM 179 CD1 LEU A 261 4.788 8.447 -5.326 1.00 1.21 C ATOM 180 CD2 LEU A 261 4.389 7.244 -7.480 1.00 1.26 C ATOM 0 H LEU A 261 1.484 5.497 -4.030 1.00 0.55 H new ATOM 0 HA LEU A 261 2.910 7.892 -3.656 1.00 0.59 H new ATOM 0 HB2 LEU A 261 3.397 6.039 -5.287 1.00 0.74 H new ATOM 0 HB3 LEU A 261 2.044 6.588 -6.256 1.00 0.74 H new ATOM 0 HG LEU A 261 3.131 8.745 -6.637 1.00 1.00 H new ATOM 0 HD11 LEU A 261 5.433 9.150 -5.854 1.00 1.21 H new ATOM 0 HD12 LEU A 261 4.300 8.956 -4.495 1.00 1.21 H new ATOM 0 HD13 LEU A 261 5.388 7.621 -4.943 1.00 1.21 H new ATOM 0 HD21 LEU A 261 5.039 7.960 -7.983 1.00 1.26 H new ATOM 0 HD22 LEU A 261 4.979 6.391 -7.145 1.00 1.26 H new ATOM 0 HD23 LEU A 261 3.620 6.903 -8.173 1.00 1.26 H new ATOM 192 N THR A 262 -0.011 8.175 -5.193 1.00 0.36 N ATOM 193 CA THR A 262 -1.058 9.122 -5.585 1.00 0.52 C ATOM 194 C THR A 262 -1.513 9.970 -4.393 1.00 0.58 C ATOM 195 O THR A 262 -1.612 11.194 -4.483 1.00 0.67 O ATOM 196 CB THR A 262 -2.283 8.381 -6.167 1.00 0.76 C ATOM 197 OG1 THR A 262 -1.904 7.635 -7.332 1.00 0.84 O ATOM 198 CG2 THR A 262 -3.397 9.353 -6.525 1.00 1.07 C ATOM 0 H THR A 262 -0.258 7.196 -5.335 1.00 0.36 H new ATOM 0 HA THR A 262 -0.631 9.774 -6.347 1.00 0.52 H new ATOM 0 HB THR A 262 -2.653 7.699 -5.402 1.00 0.76 H new ATOM 0 HG1 THR A 262 -1.175 7.021 -7.104 1.00 0.84 H new ATOM 0 HG21 THR A 262 -4.245 8.801 -6.932 1.00 1.07 H new ATOM 0 HG22 THR A 262 -3.710 9.892 -5.631 1.00 1.07 H new ATOM 0 HG23 THR A 262 -3.035 10.063 -7.269 1.00 1.07 H new ATOM 206 N MET A 263 -1.788 9.304 -3.275 1.00 0.68 N ATOM 207 CA MET A 263 -2.235 9.987 -2.059 1.00 0.93 C ATOM 208 C MET A 263 -1.160 10.913 -1.476 1.00 0.88 C ATOM 209 O MET A 263 -1.469 12.024 -1.037 1.00 0.99 O ATOM 210 CB MET A 263 -2.666 8.968 -1.001 1.00 1.21 C ATOM 211 CG MET A 263 -3.931 8.206 -1.366 1.00 1.43 C ATOM 212 SD MET A 263 -5.347 9.290 -1.636 1.00 1.85 S ATOM 213 CE MET A 263 -5.501 10.074 -0.032 1.00 2.19 C ATOM 0 H MET A 263 -1.710 8.291 -3.183 1.00 0.68 H new ATOM 0 HA MET A 263 -3.086 10.607 -2.342 1.00 0.93 H new ATOM 0 HB2 MET A 263 -1.856 8.256 -0.844 1.00 1.21 H new ATOM 0 HB3 MET A 263 -2.824 9.485 -0.054 1.00 1.21 H new ATOM 0 HG2 MET A 263 -3.750 7.621 -2.268 1.00 1.43 H new ATOM 0 HG3 MET A 263 -4.167 7.500 -0.570 1.00 1.43 H new ATOM 0 HE1 MET A 263 -6.487 10.530 0.057 1.00 2.19 H new ATOM 0 HE2 MET A 263 -5.375 9.327 0.752 1.00 2.19 H new ATOM 0 HE3 MET A 263 -4.735 10.843 0.072 1.00 2.19 H new