USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 81 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 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= 0.0308 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -15.118 2.058 14.421 1.00 52.12 N ATOM 87 CA TRP A 9 -15.528 0.768 13.878 1.00 52.02 C ATOM 88 C TRP A 9 -15.936 0.898 12.414 1.00 4.13 C ATOM 89 O TRP A 9 -15.507 0.113 11.567 1.00 12.34 O ATOM 90 CB TRP A 9 -16.687 0.193 14.694 1.00 53.34 C ATOM 91 CG TRP A 9 -16.294 -0.209 16.083 1.00 62.54 C ATOM 92 CD1 TRP A 9 -16.771 0.309 17.252 1.00 2.15 C ATOM 93 CD2 TRP A 9 -15.341 -1.214 16.446 1.00 63.21 C ATOM 94 NE1 TRP A 9 -16.171 -0.313 18.321 1.00 14.33 N ATOM 95 CE2 TRP A 9 -15.291 -1.252 17.853 1.00 1.32 C ATOM 96 CE3 TRP A 9 -14.526 -2.087 15.720 1.00 72.13 C ATOM 97 CZ2 TRP A 9 -14.458 -2.127 18.545 1.00 2.21 C ATOM 98 CZ3 TRP A 9 -13.700 -2.955 16.408 1.00 43.20 C ATOM 99 CH2 TRP A 9 -13.671 -2.970 17.809 1.00 70.21 C ATOM 0 HA TRP A 9 -14.677 0.089 13.940 1.00 52.02 H new ATOM 0 HB2 TRP A 9 -17.485 0.933 14.750 1.00 53.34 H new ATOM 0 HB3 TRP A 9 -17.093 -0.674 14.174 1.00 53.34 H new ATOM 0 HD1 TRP A 9 -17.511 1.092 17.326 1.00 2.15 H new ATOM 0 HE1 TRP A 9 -16.352 -0.108 19.304 1.00 14.33 H new ATOM 0 HE3 TRP A 9 -14.542 -2.083 14.640 1.00 72.13 H new ATOM 0 HZ2 TRP A 9 -14.434 -2.140 19.625 1.00 2.21 H new ATOM 0 HZ3 TRP A 9 -13.066 -3.633 15.857 1.00 43.20 H new ATOM 0 HH2 TRP A 9 -13.015 -3.661 18.318 1.00 70.21 H new ATOM 110 N THR A 10 -16.766 1.894 12.122 1.00 51.32 N ATOM 111 CA THR A 10 -17.232 2.126 10.760 1.00 1.25 C ATOM 112 C THR A 10 -16.062 2.224 9.788 1.00 30.31 C ATOM 113 O THR A 10 -16.007 1.501 8.793 1.00 63.32 O ATOM 114 CB THR A 10 -18.072 3.414 10.666 1.00 70.21 C ATOM 115 OG1 THR A 10 -19.150 3.366 11.607 1.00 21.23 O ATOM 116 CG2 THR A 10 -18.627 3.596 9.261 1.00 3.11 C ATOM 0 H THR A 10 -17.130 2.553 12.810 1.00 51.32 H new ATOM 0 HA THR A 10 -17.855 1.274 10.489 1.00 1.25 H new ATOM 0 HB THR A 10 -17.426 4.261 10.898 1.00 70.21 H new ATOM 0 HG1 THR A 10 -19.678 4.189 11.542 1.00 21.23 H new ATOM 0 HG21 THR A 10 -19.217 4.512 9.219 1.00 3.11 H new ATOM 0 HG22 THR A 10 -17.803 3.661 8.550 1.00 3.11 H new ATOM 0 HG23 THR A 10 -19.259 2.745 9.007 1.00 3.11 H new ATOM 124 N CYS A 11 -15.127 3.121 10.082 1.00 15.33 N ATOM 125 CA CYS A 11 -13.957 3.314 9.234 1.00 33.32 C ATOM 126 C CYS A 11 -13.218 1.996 9.020 1.00 10.03 C ATOM 127 O CYS A 11 -12.722 1.722 7.927 1.00 23.43 O ATOM 128 CB CYS A 11 -13.014 4.345 9.857 1.00 52.00 C ATOM 129 SG CYS A 11 -13.678 6.041 9.880 1.00 13.23 S ATOM 0 H CYS A 11 -15.157 3.726 10.902 1.00 15.33 H new ATOM 0 HA CYS A 11 -14.297 3.681 8.266 1.00 33.32 H new ATOM 0 HB2 CYS A 11 -12.785 4.042 10.879 1.00 52.00 H new ATOM 0 HB3 CYS A 11 -12.074 4.342 9.306 1.00 52.00 H new ATOM 0 HG CYS A 11 -12.810 6.839 10.427 1.00 13.23 H new ATOM 134 N ILE A 12 -13.149 1.185 10.071 1.00 54.33 N ATOM 135 CA ILE A 12 -12.472 -0.103 9.997 1.00 35.55 C ATOM 136 C ILE A 12 -13.152 -1.025 8.990 1.00 11.13 C ATOM 137 O ILE A 12 -12.608 -1.291 7.914 1.00 45.35 O ATOM 138 CB ILE A 12 -12.437 -0.800 11.371 1.00 50.42 C ATOM 139 CG1 ILE A 12 -11.472 -0.073 12.310 1.00 31.53 C ATOM 140 CG2 ILE A 12 -12.036 -2.259 11.215 1.00 45.32 C ATOM 141 CD1 ILE A 12 -11.376 -0.703 13.682 1.00 25.51 C ATOM 0 H ILE A 12 -13.554 1.398 10.983 1.00 54.33 H new ATOM 0 HA ILE A 12 -11.451 0.096 9.672 1.00 35.55 H new ATOM 0 HB ILE A 12 -13.435 -0.764 11.807 1.00 50.42 H new ATOM 0 HG12 ILE A 12 -10.481 -0.055 11.857 1.00 31.53 H new ATOM 0 HG13 ILE A 12 -11.793 0.963 12.416 1.00 31.53 H new ATOM 0 HG21 ILE A 12 -12.016 -2.737 12.194 1.00 45.32 H new ATOM 0 HG22 ILE A 12 -12.758 -2.769 10.577 1.00 45.32 H new ATOM 0 HG23 ILE A 12 -11.046 -2.318 10.762 1.00 45.32 H new ATOM 0 HD11 ILE A 12 -10.675 -0.136 14.294 1.00 25.51 H new ATOM 0 HD12 ILE A 12 -12.358 -0.697 14.155 1.00 25.51 H new ATOM 0 HD13 ILE A 12 -11.026 -1.731 13.587 1.00 25.51 H new ATOM 164 N ALA A 14 -15.443 -0.723 6.793 1.00 20.31 N ATOM 165 CA ALA A 14 -15.655 -0.241 5.434 1.00 1.31 C ATOM 166 C ALA A 14 -14.377 -0.347 4.608 1.00 12.34 C ATOM 167 O ALA A 14 -14.405 -0.780 3.457 1.00 5.42 O ATOM 168 CB ALA A 14 -16.154 1.197 5.456 1.00 24.41 C ATOM 0 HA ALA A 14 -16.412 -0.870 4.966 1.00 1.31 H new ATOM 0 HB1 ALA A 14 -16.308 1.544 4.434 1.00 24.41 H new ATOM 0 HB2 ALA A 14 -17.096 1.247 6.002 1.00 24.41 H new ATOM 0 HB3 ALA A 14 -15.416 1.831 5.947 1.00 24.41 H new ATOM 174 N GLY A 15 -13.258 0.053 5.205 1.00 63.34 N ATOM 175 CA GLY A 15 -11.986 -0.005 4.509 1.00 45.23 C ATOM 176 C GLY A 15 -11.496 -1.426 4.312 1.00 50.21 C ATOM 177 O GLY A 15 -11.089 -1.803 3.213 1.00 32.50 O ATOM 0 H GLY A 15 -13.210 0.416 6.157 1.00 63.34 H new ATOM 0 HA2 GLY A 15 -12.085 0.480 3.538 1.00 45.23 H new ATOM 0 HA3 GLY A 15 -11.241 0.558 5.072 1.00 45.23 H new ATOM 181 N VAL A 16 -11.533 -2.216 5.380 1.00 72.20 N ATOM 182 CA VAL A 16 -11.089 -3.604 5.320 1.00 14.30 C ATOM 183 C VAL A 16 -11.731 -4.336 4.147 1.00 51.22 C ATOM 184 O VAL A 16 -11.049 -5.043 3.397 1.00 0.33 O ATOM 185 CB VAL A 16 -11.420 -4.356 6.623 1.00 11.40 C ATOM 186 CG1 VAL A 16 -11.179 -5.848 6.454 1.00 11.04 C ATOM 187 CG2 VAL A 16 -10.601 -3.802 7.779 1.00 32.24 C ATOM 0 H VAL A 16 -11.866 -1.919 6.297 1.00 72.20 H new ATOM 0 HA VAL A 16 -10.008 -3.585 5.185 1.00 14.30 H new ATOM 0 HB VAL A 16 -12.475 -4.207 6.851 1.00 11.40 H new ATOM 0 HG11 VAL A 16 -11.418 -6.363 7.385 1.00 11.04 H new ATOM 0 HG12 VAL A 16 -11.813 -6.231 5.654 1.00 11.04 H new ATOM 0 HG13 VAL A 16 -10.133 -6.021 6.202 1.00 11.04 H new ATOM 0 HG21 VAL A 16 -10.847 -4.344 8.692 1.00 32.24 H new ATOM 0 HG22 VAL A 16 -9.539 -3.920 7.562 1.00 32.24 H new ATOM 0 HG23 VAL A 16 -10.829 -2.745 7.913 1.00 32.24 H new ATOM 233 N ALA A 20 -9.494 -6.541 1.151 1.00 21.24 N ATOM 234 CA ALA A 20 -9.655 -7.987 1.056 1.00 41.31 C ATOM 235 C ALA A 20 -10.386 -8.374 -0.225 1.00 63.31 C ATOM 236 O ALA A 20 -10.584 -9.557 -0.505 1.00 0.45 O ATOM 237 CB ALA A 20 -10.400 -8.516 2.272 1.00 34.20 C ATOM 0 HA ALA A 20 -8.663 -8.438 1.028 1.00 41.31 H new ATOM 0 HB1 ALA A 20 -10.513 -9.597 2.188 1.00 34.20 H new ATOM 0 HB2 ALA A 20 -9.837 -8.279 3.175 1.00 34.20 H new ATOM 0 HB3 ALA A 20 -11.385 -8.051 2.326 1.00 34.20 H new ATOM 243 N SER A 21 -10.785 -7.371 -1.000 1.00 1.21 N ATOM 244 CA SER A 21 -11.498 -7.607 -2.250 1.00 13.04 C ATOM 245 C SER A 21 -10.521 -7.846 -3.396 1.00 43.13 C ATOM 246 O SER A 21 -10.679 -8.786 -4.177 1.00 3.41 O ATOM 247 CB SER A 21 -12.405 -6.419 -2.576 1.00 42.34 C ATOM 248 OG SER A 21 -13.744 -6.838 -2.772 1.00 13.33 O ATOM 0 H SER A 21 -10.627 -6.387 -0.784 1.00 1.21 H new ATOM 0 HA SER A 21 -12.111 -8.500 -2.127 1.00 13.04 H new ATOM 0 HB2 SER A 21 -12.363 -5.692 -1.765 1.00 42.34 H new ATOM 0 HB3 SER A 21 -12.043 -5.917 -3.473 1.00 42.34 H new ATOM 0 HG SER A 21 -14.303 -6.060 -2.977 1.00 13.33 H new ATOM 254 N LEU A 22 -9.510 -6.989 -3.492 1.00 12.10 N ATOM 255 CA LEU A 22 -8.505 -7.105 -4.543 1.00 73.21 C ATOM 256 C LEU A 22 -7.109 -7.253 -3.947 1.00 61.34 C ATOM 257 O LEU A 22 -6.348 -8.141 -4.334 1.00 51.01 O ATOM 258 CB LEU A 22 -8.554 -5.882 -5.460 1.00 41.20 C ATOM 259 CG LEU A 22 -9.945 -5.318 -5.754 1.00 4.14 C ATOM 260 CD1 LEU A 22 -9.852 -4.140 -6.711 1.00 62.11 C ATOM 261 CD2 LEU A 22 -10.850 -6.401 -6.323 1.00 2.51 C ATOM 0 H LEU A 22 -9.365 -6.206 -2.855 1.00 12.10 H new ATOM 0 HA LEU A 22 -8.727 -7.998 -5.127 1.00 73.21 H new ATOM 0 HB2 LEU A 22 -7.951 -5.092 -5.012 1.00 41.20 H new ATOM 0 HB3 LEU A 22 -8.083 -6.144 -6.407 1.00 41.20 H new ATOM 0 HG LEU A 22 -10.379 -4.965 -4.818 1.00 4.14 H new ATOM 0 HD11 LEU A 22 -10.851 -3.752 -6.909 1.00 62.11 H new ATOM 0 HD12 LEU A 22 -9.240 -3.356 -6.265 1.00 62.11 H new ATOM 0 HD13 LEU A 22 -9.398 -4.466 -7.647 1.00 62.11 H new ATOM 0 HD21 LEU A 22 -11.836 -5.982 -6.526 1.00 2.51 H new ATOM 0 HD22 LEU A 22 -10.421 -6.785 -7.249 1.00 2.51 H new ATOM 0 HD23 LEU A 22 -10.943 -7.213 -5.602 1.00 2.51 H new ATOM 273 N CYS A 23 -6.779 -6.379 -3.002 1.00 63.34 N ATOM 274 CA CYS A 23 -5.475 -6.413 -2.351 1.00 41.20 C ATOM 275 C CYS A 23 -4.890 -7.822 -2.376 1.00 73.13 C ATOM 276 O CYS A 23 -5.508 -8.786 -1.922 1.00 41.44 O ATOM 277 CB CYS A 23 -5.591 -5.923 -0.906 1.00 44.33 C ATOM 278 SG CYS A 23 -6.239 -4.228 -0.746 1.00 34.13 S ATOM 0 H CYS A 23 -7.397 -5.638 -2.670 1.00 63.34 H new ATOM 0 HA CYS A 23 -4.805 -5.751 -2.900 1.00 41.20 H new ATOM 0 HB2 CYS A 23 -6.240 -6.603 -0.354 1.00 44.33 H new ATOM 0 HB3 CYS A 23 -4.608 -5.971 -0.437 1.00 44.33 H new ATOM 0 HG CYS A 23 -6.303 -3.905 0.512 1.00 34.13 H new ATOM 283 N PRO A 24 -3.670 -7.947 -2.920 1.00 12.25 N ATOM 284 CA PRO A 24 -2.975 -9.233 -3.017 1.00 24.54 C ATOM 285 C PRO A 24 -2.998 -10.006 -1.702 1.00 4.41 C ATOM 286 O PRO A 24 -2.729 -9.444 -0.639 1.00 30.12 O ATOM 287 CB PRO A 24 -1.541 -8.835 -3.378 1.00 74.51 C ATOM 288 CG PRO A 24 -1.675 -7.520 -4.065 1.00 32.24 C ATOM 289 CD PRO A 24 -2.876 -6.841 -3.480 1.00 64.13 C ATOM 0 HA PRO A 24 -3.444 -9.896 -3.744 1.00 24.54 H new ATOM 0 HB2 PRO A 24 -0.916 -8.755 -2.488 1.00 74.51 H new ATOM 0 HB3 PRO A 24 -1.076 -9.576 -4.028 1.00 74.51 H new ATOM 0 HG2 PRO A 24 -0.780 -6.915 -3.918 1.00 32.24 H new ATOM 0 HG3 PRO A 24 -1.794 -7.657 -5.140 1.00 32.24 H new ATOM 0 HD2 PRO A 24 -2.594 -6.122 -2.711 1.00 64.13 H new ATOM 0 HD3 PRO A 24 -3.434 -6.293 -4.239 1.00 64.13 H new