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= 0.082 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= 0.035 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -14.423 0.315 16.131 1.00 2.21 N ATOM 87 CA TRP A 9 -14.819 -0.933 15.490 1.00 32.51 C ATOM 88 C TRP A 9 -15.412 -0.673 14.110 1.00 43.43 C ATOM 89 O TRP A 9 -14.898 -1.156 13.100 1.00 20.34 O ATOM 90 CB TRP A 9 -15.832 -1.679 16.361 1.00 51.40 C ATOM 91 CG TRP A 9 -15.261 -2.152 17.663 1.00 30.32 C ATOM 92 CD1 TRP A 9 -15.664 -1.788 18.916 1.00 52.30 C ATOM 93 CD2 TRP A 9 -14.182 -3.077 17.840 1.00 41.50 C ATOM 94 NE1 TRP A 9 -14.901 -2.430 19.861 1.00 3.50 N ATOM 95 CE2 TRP A 9 -13.985 -3.227 19.227 1.00 41.43 C ATOM 96 CE3 TRP A 9 -13.364 -3.793 16.962 1.00 34.52 C ATOM 97 CZ2 TRP A 9 -13.004 -4.063 19.753 1.00 42.23 C ATOM 98 CZ3 TRP A 9 -12.391 -4.623 17.486 1.00 41.32 C ATOM 99 CH2 TRP A 9 -12.218 -4.753 18.870 1.00 4.42 C ATOM 0 HA TRP A 9 -13.928 -1.549 15.372 1.00 32.51 H new ATOM 0 HB2 TRP A 9 -16.680 -1.024 16.561 1.00 51.40 H new ATOM 0 HB3 TRP A 9 -16.215 -2.536 15.807 1.00 51.40 H new ATOM 0 HD1 TRP A 9 -16.465 -1.097 19.132 1.00 52.30 H new ATOM 0 HE1 TRP A 9 -15.000 -2.329 20.871 1.00 3.50 H new ATOM 0 HE3 TRP A 9 -13.490 -3.700 15.893 1.00 34.52 H new ATOM 0 HZ2 TRP A 9 -12.868 -4.164 20.820 1.00 42.23 H new ATOM 0 HZ3 TRP A 9 -11.753 -5.181 16.817 1.00 41.32 H new ATOM 0 HH2 TRP A 9 -11.449 -5.411 19.248 1.00 4.42 H new ATOM 110 N THR A 10 -16.496 0.096 14.071 1.00 32.42 N ATOM 111 CA THR A 10 -17.159 0.420 12.814 1.00 21.24 C ATOM 112 C THR A 10 -16.143 0.716 11.717 1.00 3.14 C ATOM 113 O THR A 10 -16.175 0.109 10.647 1.00 63.23 O ATOM 114 CB THR A 10 -18.097 1.631 12.970 1.00 11.42 C ATOM 115 OG1 THR A 10 -18.590 1.700 14.313 1.00 74.42 O ATOM 116 CG2 THR A 10 -19.265 1.540 12.000 1.00 41.05 C ATOM 0 H THR A 10 -16.933 0.506 14.896 1.00 32.42 H new ATOM 0 HA THR A 10 -17.748 -0.453 12.533 1.00 21.24 H new ATOM 0 HB THR A 10 -17.528 2.533 12.745 1.00 11.42 H new ATOM 0 HG1 THR A 10 -19.184 2.474 14.404 1.00 74.42 H new ATOM 0 HG21 THR A 10 -19.914 2.406 12.129 1.00 41.05 H new ATOM 0 HG22 THR A 10 -18.888 1.518 10.978 1.00 41.05 H new ATOM 0 HG23 THR A 10 -19.832 0.630 12.197 1.00 41.05 H new ATOM 124 N CYS A 11 -15.241 1.653 11.990 1.00 24.24 N ATOM 125 CA CYS A 11 -14.214 2.030 11.027 1.00 43.22 C ATOM 126 C CYS A 11 -13.421 0.809 10.570 1.00 20.24 C ATOM 127 O CYS A 11 -13.084 0.680 9.393 1.00 24.32 O ATOM 128 CB CYS A 11 -13.268 3.067 11.637 1.00 33.32 C ATOM 129 SG CYS A 11 -14.017 4.711 11.869 1.00 52.02 S ATOM 0 H CYS A 11 -15.201 2.165 12.871 1.00 24.24 H new ATOM 0 HA CYS A 11 -14.709 2.466 10.159 1.00 43.22 H new ATOM 0 HB2 CYS A 11 -12.917 2.700 12.602 1.00 33.32 H new ATOM 0 HB3 CYS A 11 -12.392 3.166 10.996 1.00 33.32 H new ATOM 0 HG CYS A 11 -13.141 5.517 12.392 1.00 52.02 H new ATOM 134 N ILE A 12 -13.128 -0.084 11.510 1.00 44.02 N ATOM 135 CA ILE A 12 -12.376 -1.295 11.204 1.00 53.00 C ATOM 136 C ILE A 12 -13.134 -2.178 10.218 1.00 10.13 C ATOM 137 O ILE A 12 -12.743 -2.298 9.052 1.00 30.33 O ATOM 138 CB ILE A 12 -12.075 -2.107 12.477 1.00 34.53 C ATOM 139 CG1 ILE A 12 -11.107 -1.341 13.381 1.00 71.14 C ATOM 140 CG2 ILE A 12 -11.504 -3.470 12.114 1.00 43.43 C ATOM 141 CD1 ILE A 12 -10.725 -2.096 14.634 1.00 5.04 C ATOM 0 H ILE A 12 -13.400 0.008 12.489 1.00 44.02 H new ATOM 0 HA ILE A 12 -11.435 -0.978 10.755 1.00 53.00 H new ATOM 0 HB ILE A 12 -13.007 -2.259 13.021 1.00 34.53 H new ATOM 0 HG12 ILE A 12 -10.204 -1.108 12.817 1.00 71.14 H new ATOM 0 HG13 ILE A 12 -11.561 -0.391 13.663 1.00 71.14 H new ATOM 0 HG21 ILE A 12 -11.296 -4.032 13.025 1.00 43.43 H new ATOM 0 HG22 ILE A 12 -12.225 -4.017 11.507 1.00 43.43 H new ATOM 0 HG23 ILE A 12 -10.580 -3.339 11.550 1.00 43.43 H new ATOM 0 HD11 ILE A 12 -10.037 -1.493 15.227 1.00 5.04 H new ATOM 0 HD12 ILE A 12 -11.620 -2.306 15.219 1.00 5.04 H new ATOM 0 HD13 ILE A 12 -10.242 -3.034 14.361 1.00 5.04 H new ATOM 164 N ALA A 14 -15.760 -1.880 8.425 1.00 73.42 N ATOM 165 CA ALA A 14 -16.216 -1.298 7.169 1.00 42.52 C ATOM 166 C ALA A 14 -15.078 -1.215 6.157 1.00 4.44 C ATOM 167 O ALA A 14 -15.250 -1.546 4.985 1.00 14.32 O ATOM 168 CB ALA A 14 -16.810 0.082 7.412 1.00 21.10 C ATOM 0 HA ALA A 14 -16.988 -1.947 6.756 1.00 42.52 H new ATOM 0 HB1 ALA A 14 -17.147 0.505 6.466 1.00 21.10 H new ATOM 0 HB2 ALA A 14 -17.656 -0.001 8.094 1.00 21.10 H new ATOM 0 HB3 ALA A 14 -16.053 0.732 7.851 1.00 21.10 H new ATOM 174 N GLY A 15 -13.913 -0.769 6.619 1.00 21.30 N ATOM 175 CA GLY A 15 -12.764 -0.650 5.741 1.00 64.01 C ATOM 176 C GLY A 15 -12.206 -1.998 5.330 1.00 24.20 C ATOM 177 O GLY A 15 -11.952 -2.240 4.150 1.00 42.31 O ATOM 0 H GLY A 15 -13.745 -0.488 7.585 1.00 21.30 H new ATOM 0 HA2 GLY A 15 -13.048 -0.091 4.850 1.00 64.01 H new ATOM 0 HA3 GLY A 15 -11.985 -0.076 6.243 1.00 64.01 H new ATOM 181 N VAL A 16 -12.012 -2.879 6.306 1.00 31.43 N ATOM 182 CA VAL A 16 -11.480 -4.210 6.040 1.00 22.43 C ATOM 183 C VAL A 16 -12.237 -4.888 4.904 1.00 34.43 C ATOM 184 O VAL A 16 -11.627 -5.452 3.990 1.00 72.24 O ATOM 185 CB VAL A 16 -11.549 -5.103 7.293 1.00 21.35 C ATOM 186 CG1 VAL A 16 -11.214 -6.545 6.942 1.00 43.45 C ATOM 187 CG2 VAL A 16 -10.615 -4.578 8.373 1.00 22.43 C ATOM 0 H VAL A 16 -12.215 -2.695 7.288 1.00 31.43 H new ATOM 0 HA VAL A 16 -10.437 -4.082 5.751 1.00 22.43 H new ATOM 0 HB VAL A 16 -12.567 -5.076 7.680 1.00 21.35 H new ATOM 0 HG11 VAL A 16 -11.268 -7.160 7.840 1.00 43.45 H new ATOM 0 HG12 VAL A 16 -11.927 -6.915 6.205 1.00 43.45 H new ATOM 0 HG13 VAL A 16 -10.207 -6.594 6.529 1.00 43.45 H new ATOM 0 HG21 VAL A 16 -10.676 -5.221 9.251 1.00 22.43 H new ATOM 0 HG22 VAL A 16 -9.592 -4.573 7.998 1.00 22.43 H new ATOM 0 HG23 VAL A 16 -10.907 -3.564 8.645 1.00 22.43 H new ATOM 233 N ALA A 20 -10.298 -6.517 1.373 1.00 75.13 N ATOM 234 CA ALA A 20 -10.344 -7.956 1.145 1.00 25.25 C ATOM 235 C ALA A 20 -11.173 -8.291 -0.090 1.00 24.23 C ATOM 236 O ALA A 20 -11.291 -9.455 -0.472 1.00 74.23 O ATOM 237 CB ALA A 20 -10.904 -8.666 2.369 1.00 75.34 C ATOM 0 HA ALA A 20 -9.326 -8.304 0.971 1.00 25.25 H new ATOM 0 HB1 ALA A 20 -10.933 -9.740 2.185 1.00 75.34 H new ATOM 0 HB2 ALA A 20 -10.268 -8.462 3.230 1.00 75.34 H new ATOM 0 HB3 ALA A 20 -11.913 -8.305 2.569 1.00 75.34 H new ATOM 243 N SER A 21 -11.745 -7.264 -0.709 1.00 41.22 N ATOM 244 CA SER A 21 -12.567 -7.450 -1.899 1.00 70.20 C ATOM 245 C SER A 21 -11.703 -7.493 -3.155 1.00 44.04 C ATOM 246 O SER A 21 -11.853 -8.380 -3.997 1.00 1.11 O ATOM 247 CB SER A 21 -13.598 -6.326 -2.014 1.00 10.33 C ATOM 248 OG SER A 21 -14.205 -6.061 -0.761 1.00 11.21 O ATOM 0 H SER A 21 -11.655 -6.294 -0.406 1.00 41.22 H new ATOM 0 HA SER A 21 -13.088 -8.403 -1.805 1.00 70.20 H new ATOM 0 HB2 SER A 21 -13.115 -5.422 -2.386 1.00 10.33 H new ATOM 0 HB3 SER A 21 -14.362 -6.602 -2.741 1.00 10.33 H new ATOM 0 HG SER A 21 -14.859 -5.338 -0.861 1.00 11.21 H new ATOM 254 N LEU A 22 -10.797 -6.529 -3.276 1.00 10.53 N ATOM 255 CA LEU A 22 -9.907 -6.454 -4.429 1.00 61.32 C ATOM 256 C LEU A 22 -8.446 -6.495 -3.993 1.00 61.10 C ATOM 257 O LEU A 22 -7.650 -7.270 -4.524 1.00 44.21 O ATOM 258 CB LEU A 22 -10.178 -5.177 -5.226 1.00 3.22 C ATOM 259 CG LEU A 22 -11.643 -4.757 -5.344 1.00 34.43 C ATOM 260 CD1 LEU A 22 -11.799 -3.642 -6.365 1.00 42.34 C ATOM 261 CD2 LEU A 22 -12.511 -5.950 -5.718 1.00 31.23 C ATOM 0 H LEU A 22 -10.659 -5.788 -2.589 1.00 10.53 H new ATOM 0 HA LEU A 22 -10.102 -7.319 -5.064 1.00 61.32 H new ATOM 0 HB2 LEU A 22 -9.623 -4.360 -4.765 1.00 3.22 H new ATOM 0 HB3 LEU A 22 -9.776 -5.308 -6.231 1.00 3.22 H new ATOM 0 HG LEU A 22 -11.972 -4.382 -4.375 1.00 34.43 H new ATOM 0 HD11 LEU A 22 -12.849 -3.357 -6.435 1.00 42.34 H new ATOM 0 HD12 LEU A 22 -11.209 -2.780 -6.055 1.00 42.34 H new ATOM 0 HD13 LEU A 22 -11.452 -3.989 -7.338 1.00 42.34 H new ATOM 0 HD21 LEU A 22 -13.551 -5.633 -5.798 1.00 31.23 H new ATOM 0 HD22 LEU A 22 -12.181 -6.355 -6.675 1.00 31.23 H new ATOM 0 HD23 LEU A 22 -12.424 -6.718 -4.950 1.00 31.23 H new ATOM 273 N CYS A 23 -8.100 -5.657 -3.021 1.00 73.41 N ATOM 274 CA CYS A 23 -6.736 -5.598 -2.511 1.00 62.02 C ATOM 275 C CYS A 23 -6.015 -6.925 -2.731 1.00 21.04 C ATOM 276 O CYS A 23 -6.470 -7.985 -2.301 1.00 64.50 O ATOM 277 CB CYS A 23 -6.740 -5.248 -1.022 1.00 15.31 C ATOM 278 SG CYS A 23 -7.536 -3.655 -0.635 1.00 72.31 S ATOM 0 H CYS A 23 -8.747 -5.009 -2.571 1.00 73.41 H new ATOM 0 HA CYS A 23 -6.204 -4.820 -3.058 1.00 62.02 H new ATOM 0 HB2 CYS A 23 -7.251 -6.040 -0.475 1.00 15.31 H new ATOM 0 HB3 CYS A 23 -5.711 -5.225 -0.662 1.00 15.31 H new ATOM 0 HG CYS A 23 -7.492 -3.448 0.648 1.00 72.31 H new ATOM 283 N PRO A 24 -4.863 -6.866 -3.415 1.00 70.32 N ATOM 284 CA PRO A 24 -4.054 -8.054 -3.707 1.00 10.53 C ATOM 285 C PRO A 24 -3.838 -8.925 -2.474 1.00 2.41 C ATOM 286 O PRO A 24 -3.525 -8.420 -1.395 1.00 4.41 O ATOM 287 CB PRO A 24 -2.724 -7.467 -4.187 1.00 72.42 C ATOM 288 CG PRO A 24 -3.076 -6.126 -4.731 1.00 51.21 C ATOM 289 CD PRO A 24 -4.261 -5.636 -3.957 1.00 73.40 C ATOM 0 HA PRO A 24 -4.535 -8.707 -4.435 1.00 10.53 H new ATOM 0 HB2 PRO A 24 -2.008 -7.387 -3.369 1.00 72.42 H new ATOM 0 HB3 PRO A 24 -2.266 -8.096 -4.950 1.00 72.42 H new ATOM 0 HG2 PRO A 24 -2.238 -5.437 -4.630 1.00 51.21 H new ATOM 0 HG3 PRO A 24 -3.309 -6.190 -5.794 1.00 51.21 H new ATOM 0 HD2 PRO A 24 -3.964 -4.953 -3.162 1.00 73.40 H new ATOM 0 HD3 PRO A 24 -4.960 -5.097 -4.596 1.00 73.40 H new