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= 0.0168 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= 0.031 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -14.694 1.515 14.878 1.00 72.54 N ATOM 87 CA TRP A 9 -15.162 0.264 14.290 1.00 13.15 C ATOM 88 C TRP A 9 -15.641 0.480 12.859 1.00 2.31 C ATOM 89 O TRP A 9 -15.257 -0.253 11.947 1.00 30.54 O ATOM 90 CB TRP A 9 -16.292 -0.328 15.135 1.00 63.41 C ATOM 91 CG TRP A 9 -15.825 -0.879 16.449 1.00 53.53 C ATOM 92 CD1 TRP A 9 -16.202 -0.459 17.693 1.00 63.32 C ATOM 93 CD2 TRP A 9 -14.894 -1.948 16.648 1.00 11.30 C ATOM 94 NE1 TRP A 9 -15.560 -1.204 18.654 1.00 55.44 N ATOM 95 CE2 TRP A 9 -14.754 -2.124 18.039 1.00 45.25 C ATOM 96 CE3 TRP A 9 -14.167 -2.775 15.788 1.00 52.44 C ATOM 97 CZ2 TRP A 9 -13.915 -3.092 18.585 1.00 40.31 C ATOM 98 CZ3 TRP A 9 -13.335 -3.735 16.331 1.00 11.44 C ATOM 99 CH2 TRP A 9 -13.215 -3.887 17.719 1.00 30.41 C ATOM 0 HA TRP A 9 -14.326 -0.435 14.271 1.00 13.15 H new ATOM 0 HB2 TRP A 9 -17.041 0.442 15.318 1.00 63.41 H new ATOM 0 HB3 TRP A 9 -16.782 -1.121 14.570 1.00 63.41 H new ATOM 0 HD1 TRP A 9 -16.901 0.340 17.892 1.00 63.32 H new ATOM 0 HE1 TRP A 9 -15.667 -1.090 19.662 1.00 55.44 H new ATOM 0 HE3 TRP A 9 -14.254 -2.666 14.717 1.00 52.44 H new ATOM 0 HZ2 TRP A 9 -13.820 -3.211 19.654 1.00 40.31 H new ATOM 0 HZ3 TRP A 9 -12.768 -4.379 15.675 1.00 11.44 H new ATOM 0 HH2 TRP A 9 -12.557 -4.647 18.113 1.00 30.41 H new ATOM 110 N THR A 10 -16.481 1.492 12.667 1.00 53.22 N ATOM 111 CA THR A 10 -17.013 1.804 11.346 1.00 3.11 C ATOM 112 C THR A 10 -15.895 1.918 10.316 1.00 25.13 C ATOM 113 O THR A 10 -15.906 1.232 9.294 1.00 52.03 O ATOM 114 CB THR A 10 -17.818 3.117 11.360 1.00 2.22 C ATOM 115 OG1 THR A 10 -18.614 3.191 12.548 1.00 75.32 O ATOM 116 CG2 THR A 10 -18.714 3.216 10.135 1.00 33.51 C ATOM 0 H THR A 10 -16.808 2.110 13.410 1.00 53.22 H new ATOM 0 HA THR A 10 -17.675 0.983 11.070 1.00 3.11 H new ATOM 0 HB THR A 10 -17.114 3.949 11.343 1.00 2.22 H new ATOM 0 HG1 THR A 10 -19.121 4.029 12.550 1.00 75.32 H new ATOM 0 HG21 THR A 10 -19.272 4.152 10.167 1.00 33.51 H new ATOM 0 HG22 THR A 10 -18.102 3.190 9.233 1.00 33.51 H new ATOM 0 HG23 THR A 10 -19.411 2.378 10.125 1.00 33.51 H new ATOM 124 N CYS A 11 -14.929 2.788 10.592 1.00 25.44 N ATOM 125 CA CYS A 11 -13.802 2.992 9.690 1.00 23.52 C ATOM 126 C CYS A 11 -13.101 1.670 9.387 1.00 14.02 C ATOM 127 O CYS A 11 -12.657 1.435 8.263 1.00 4.12 O ATOM 128 CB CYS A 11 -12.806 3.981 10.299 1.00 33.13 C ATOM 129 SG CYS A 11 -13.441 5.683 10.440 1.00 61.32 S ATOM 0 H CYS A 11 -14.904 3.363 11.434 1.00 25.44 H new ATOM 0 HA CYS A 11 -14.187 3.402 8.756 1.00 23.52 H new ATOM 0 HB2 CYS A 11 -12.519 3.628 11.290 1.00 33.13 H new ATOM 0 HB3 CYS A 11 -11.902 3.991 9.690 1.00 33.13 H new ATOM 0 HG CYS A 11 -12.529 6.444 10.968 1.00 61.32 H new ATOM 134 N ILE A 12 -13.008 0.811 10.397 1.00 41.41 N ATOM 135 CA ILE A 12 -12.363 -0.486 10.238 1.00 35.42 C ATOM 136 C ILE A 12 -13.104 -1.347 9.220 1.00 2.01 C ATOM 137 O ILE A 12 -12.610 -1.573 8.110 1.00 32.32 O ATOM 138 CB ILE A 12 -12.288 -1.245 11.576 1.00 1.25 C ATOM 139 CG1 ILE A 12 -11.288 -0.567 12.516 1.00 72.31 C ATOM 140 CG2 ILE A 12 -11.901 -2.697 11.341 1.00 72.30 C ATOM 141 CD1 ILE A 12 -11.039 -1.340 13.792 1.00 11.02 C ATOM 0 H ILE A 12 -13.371 0.990 11.333 1.00 41.41 H new ATOM 0 HA ILE A 12 -11.351 -0.294 9.881 1.00 35.42 H new ATOM 0 HB ILE A 12 -13.272 -1.223 12.045 1.00 1.25 H new ATOM 0 HG12 ILE A 12 -10.342 -0.433 11.991 1.00 72.31 H new ATOM 0 HG13 ILE A 12 -11.656 0.427 12.769 1.00 72.31 H new ATOM 0 HG21 ILE A 12 -11.852 -3.220 12.296 1.00 72.30 H new ATOM 0 HG22 ILE A 12 -12.646 -3.174 10.704 1.00 72.30 H new ATOM 0 HG23 ILE A 12 -10.927 -2.740 10.854 1.00 72.30 H new ATOM 0 HD11 ILE A 12 -10.321 -0.801 14.410 1.00 11.02 H new ATOM 0 HD12 ILE A 12 -11.976 -1.452 14.338 1.00 11.02 H new ATOM 0 HD13 ILE A 12 -10.641 -2.325 13.549 1.00 11.02 H new ATOM 164 N ALA A 14 -15.477 -0.899 7.138 1.00 24.15 N ATOM 165 CA ALA A 14 -15.735 -0.350 5.813 1.00 1.12 C ATOM 166 C ALA A 14 -14.496 -0.445 4.929 1.00 53.42 C ATOM 167 O ALA A 14 -14.582 -0.828 3.763 1.00 23.41 O ATOM 168 CB ALA A 14 -16.199 1.095 5.922 1.00 1.00 C ATOM 0 HA ALA A 14 -16.526 -0.940 5.350 1.00 1.12 H new ATOM 0 HB1 ALA A 14 -16.388 1.493 4.925 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -17.116 1.139 6.510 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -15.426 1.690 6.409 1.00 1.00 H new ATOM 174 N GLY A 15 -13.344 -0.091 5.491 1.00 34.13 N ATOM 175 CA GLY A 15 -12.105 -0.143 4.739 1.00 43.43 C ATOM 176 C GLY A 15 -11.656 -1.563 4.457 1.00 1.13 C ATOM 177 O GLY A 15 -11.310 -1.900 3.325 1.00 54.33 O ATOM 0 H GLY A 15 -13.247 0.231 6.454 1.00 34.13 H new ATOM 0 HA2 GLY A 15 -12.234 0.388 3.796 1.00 43.43 H new ATOM 0 HA3 GLY A 15 -11.325 0.378 5.294 1.00 43.43 H new ATOM 181 N VAL A 16 -11.659 -2.399 5.491 1.00 41.40 N ATOM 182 CA VAL A 16 -11.248 -3.791 5.350 1.00 54.51 C ATOM 183 C VAL A 16 -11.954 -4.455 4.173 1.00 32.13 C ATOM 184 O VAL A 16 -11.318 -5.130 3.358 1.00 65.34 O ATOM 185 CB VAL A 16 -11.541 -4.595 6.631 1.00 51.44 C ATOM 186 CG1 VAL A 16 -11.324 -6.081 6.390 1.00 54.35 C ATOM 187 CG2 VAL A 16 -10.675 -4.100 7.779 1.00 25.41 C ATOM 0 H VAL A 16 -11.941 -2.136 6.435 1.00 41.40 H new ATOM 0 HA VAL A 16 -10.173 -3.788 5.170 1.00 54.51 H new ATOM 0 HB VAL A 16 -12.586 -4.445 6.903 1.00 51.44 H new ATOM 0 HG11 VAL A 16 -11.536 -6.633 7.306 1.00 54.35 H new ATOM 0 HG12 VAL A 16 -11.991 -6.422 5.598 1.00 54.35 H new ATOM 0 HG13 VAL A 16 -10.290 -6.254 6.093 1.00 54.35 H new ATOM 0 HG21 VAL A 16 -10.895 -4.679 8.676 1.00 25.41 H new ATOM 0 HG22 VAL A 16 -9.623 -4.219 7.519 1.00 25.41 H new ATOM 0 HG23 VAL A 16 -10.886 -3.047 7.966 1.00 25.41 H new ATOM 233 N ALA A 20 -9.852 -6.485 0.956 1.00 24.15 N ATOM 234 CA ALA A 20 -10.028 -7.923 0.796 1.00 63.10 C ATOM 235 C ALA A 20 -10.757 -8.245 -0.504 1.00 34.13 C ATOM 236 O ALA A 20 -10.960 -9.412 -0.840 1.00 54.31 O ATOM 237 CB ALA A 20 -10.784 -8.498 1.985 1.00 63.24 C ATOM 0 HA ALA A 20 -9.041 -8.383 0.751 1.00 63.10 H new ATOM 0 HB1 ALA A 20 -10.908 -9.573 1.852 1.00 63.24 H new ATOM 0 HB2 ALA A 20 -10.222 -8.308 2.900 1.00 63.24 H new ATOM 0 HB3 ALA A 20 -11.764 -8.026 2.056 1.00 63.24 H new ATOM 243 N SER A 21 -11.150 -7.204 -1.230 1.00 53.41 N ATOM 244 CA SER A 21 -11.862 -7.376 -2.491 1.00 61.11 C ATOM 245 C SER A 21 -10.883 -7.582 -3.643 1.00 54.14 C ATOM 246 O SER A 21 -11.042 -8.497 -4.452 1.00 61.42 O ATOM 247 CB SER A 21 -12.749 -6.161 -2.771 1.00 23.20 C ATOM 248 OG SER A 21 -13.448 -5.761 -1.605 1.00 73.24 O ATOM 0 H SER A 21 -10.987 -6.232 -0.967 1.00 53.41 H new ATOM 0 HA SER A 21 -12.490 -8.263 -2.407 1.00 61.11 H new ATOM 0 HB2 SER A 21 -12.136 -5.335 -3.133 1.00 23.20 H new ATOM 0 HB3 SER A 21 -13.460 -6.400 -3.561 1.00 23.20 H new ATOM 0 HG SER A 21 -14.006 -4.982 -1.809 1.00 73.24 H new ATOM 254 N LEU A 22 -9.871 -6.724 -3.712 1.00 34.10 N ATOM 255 CA LEU A 22 -8.865 -6.810 -4.765 1.00 34.31 C ATOM 256 C LEU A 22 -7.469 -6.973 -4.172 1.00 74.22 C ATOM 257 O LEU A 22 -6.711 -7.855 -4.576 1.00 62.11 O ATOM 258 CB LEU A 22 -8.914 -5.562 -5.648 1.00 35.02 C ATOM 259 CG LEU A 22 -10.307 -5.004 -5.945 1.00 21.25 C ATOM 260 CD1 LEU A 22 -10.236 -3.944 -7.032 1.00 54.33 C ATOM 261 CD2 LEU A 22 -11.255 -6.124 -6.349 1.00 41.32 C ATOM 0 H LEU A 22 -9.725 -5.961 -3.051 1.00 34.10 H new ATOM 0 HA LEU A 22 -9.086 -7.687 -5.374 1.00 34.31 H new ATOM 0 HB2 LEU A 22 -8.325 -4.779 -5.169 1.00 35.02 H new ATOM 0 HB3 LEU A 22 -8.427 -5.792 -6.596 1.00 35.02 H new ATOM 0 HG LEU A 22 -10.693 -4.539 -5.038 1.00 21.25 H new ATOM 0 HD11 LEU A 22 -11.236 -3.558 -7.230 1.00 54.33 H new ATOM 0 HD12 LEU A 22 -9.591 -3.129 -6.704 1.00 54.33 H new ATOM 0 HD13 LEU A 22 -9.830 -4.384 -7.943 1.00 54.33 H new ATOM 0 HD21 LEU A 22 -12.241 -5.709 -6.557 1.00 41.32 H new ATOM 0 HD22 LEU A 22 -10.874 -6.619 -7.243 1.00 41.32 H new ATOM 0 HD23 LEU A 22 -11.330 -6.848 -5.538 1.00 41.32 H new ATOM 273 N CYS A 23 -7.137 -6.119 -3.210 1.00 51.45 N ATOM 274 CA CYS A 23 -5.833 -6.168 -2.560 1.00 14.11 C ATOM 275 C CYS A 23 -5.241 -7.572 -2.635 1.00 64.03 C ATOM 276 O CYS A 23 -5.848 -8.553 -2.207 1.00 31.34 O ATOM 277 CB CYS A 23 -5.953 -5.731 -1.099 1.00 4.44 C ATOM 278 SG CYS A 23 -6.607 -4.045 -0.878 1.00 32.01 S ATOM 0 H CYS A 23 -7.753 -5.384 -2.863 1.00 51.45 H new ATOM 0 HA CYS A 23 -5.167 -5.483 -3.084 1.00 14.11 H new ATOM 0 HB2 CYS A 23 -6.601 -6.432 -0.573 1.00 4.44 H new ATOM 0 HB3 CYS A 23 -4.971 -5.792 -0.631 1.00 4.44 H new ATOM 0 HG CYS A 23 -6.673 -3.768 0.390 1.00 32.01 H new ATOM 283 N PRO A 24 -4.025 -7.672 -3.193 1.00 41.33 N ATOM 284 CA PRO A 24 -3.323 -8.950 -3.338 1.00 24.34 C ATOM 285 C PRO A 24 -3.329 -9.764 -2.048 1.00 4.11 C ATOM 286 O PRO A 24 -3.075 -9.230 -0.967 1.00 50.12 O ATOM 287 CB PRO A 24 -1.895 -8.532 -3.699 1.00 73.04 C ATOM 288 CG PRO A 24 -2.043 -7.196 -4.342 1.00 74.45 C ATOM 289 CD PRO A 24 -3.242 -6.544 -3.726 1.00 13.21 C ATOM 0 HA PRO A 24 -3.795 -9.592 -4.082 1.00 24.34 H new ATOM 0 HB2 PRO A 24 -1.263 -8.477 -2.813 1.00 73.04 H new ATOM 0 HB3 PRO A 24 -1.432 -9.249 -4.377 1.00 73.04 H new ATOM 0 HG2 PRO A 24 -1.151 -6.591 -4.183 1.00 74.45 H new ATOM 0 HG3 PRO A 24 -2.171 -7.299 -5.420 1.00 74.45 H new ATOM 0 HD2 PRO A 24 -2.957 -5.848 -2.937 1.00 13.21 H new ATOM 0 HD3 PRO A 24 -3.810 -5.976 -4.463 1.00 13.21 H new