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= 0.0429 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -14.980 1.602 14.488 1.00 13.44 N ATOM 87 CA TRP A 9 -15.423 0.335 13.917 1.00 11.51 C ATOM 88 C TRP A 9 -15.917 0.526 12.487 1.00 14.25 C ATOM 89 O TRP A 9 -15.828 -0.383 11.662 1.00 74.40 O ATOM 90 CB TRP A 9 -16.532 -0.275 14.776 1.00 23.10 C ATOM 91 CG TRP A 9 -17.548 -1.036 13.980 1.00 34.34 C ATOM 92 CD1 TRP A 9 -18.783 -0.598 13.594 1.00 3.41 C ATOM 93 CD2 TRP A 9 -17.418 -2.370 13.476 1.00 54.11 C ATOM 94 NE1 TRP A 9 -19.428 -1.578 12.880 1.00 61.32 N ATOM 95 CE2 TRP A 9 -18.612 -2.675 12.793 1.00 62.04 C ATOM 96 CE3 TRP A 9 -16.410 -3.335 13.533 1.00 25.10 C ATOM 97 CZ2 TRP A 9 -18.821 -3.904 12.174 1.00 74.53 C ATOM 98 CZ3 TRP A 9 -16.619 -4.555 12.919 1.00 52.04 C ATOM 99 CH2 TRP A 9 -17.817 -4.831 12.245 1.00 2.15 C ATOM 0 HA TRP A 9 -14.571 -0.345 13.900 1.00 11.51 H new ATOM 0 HB2 TRP A 9 -16.085 -0.941 15.514 1.00 23.10 H new ATOM 0 HB3 TRP A 9 -17.034 0.520 15.327 1.00 23.10 H new ATOM 0 HD1 TRP A 9 -19.192 0.376 13.818 1.00 3.41 H new ATOM 0 HE1 TRP A 9 -20.363 -1.501 12.479 1.00 61.32 H new ATOM 0 HE3 TRP A 9 -15.483 -3.131 14.048 1.00 25.10 H new ATOM 0 HZ2 TRP A 9 -19.744 -4.119 11.656 1.00 74.53 H new ATOM 0 HZ3 TRP A 9 -15.847 -5.309 12.959 1.00 52.04 H new ATOM 0 HH2 TRP A 9 -17.950 -5.793 11.773 1.00 2.15 H new ATOM 110 N THR A 10 -16.439 1.715 12.200 1.00 71.34 N ATOM 111 CA THR A 10 -16.948 2.024 10.870 1.00 54.04 C ATOM 112 C THR A 10 -15.816 2.106 9.853 1.00 42.54 C ATOM 113 O THR A 10 -15.802 1.375 8.862 1.00 33.23 O ATOM 114 CB THR A 10 -17.728 3.352 10.861 1.00 11.45 C ATOM 115 OG1 THR A 10 -18.612 3.408 11.987 1.00 51.44 O ATOM 116 CG2 THR A 10 -18.526 3.504 9.575 1.00 30.32 C ATOM 0 H THR A 10 -16.520 2.479 12.871 1.00 71.34 H new ATOM 0 HA THR A 10 -17.622 1.213 10.594 1.00 54.04 H new ATOM 0 HB THR A 10 -17.010 4.170 10.922 1.00 11.45 H new ATOM 0 HG1 THR A 10 -19.103 4.256 11.975 1.00 51.44 H new ATOM 0 HG21 THR A 10 -19.068 4.449 9.593 1.00 30.32 H new ATOM 0 HG22 THR A 10 -17.847 3.491 8.722 1.00 30.32 H new ATOM 0 HG23 THR A 10 -19.235 2.681 9.487 1.00 30.32 H new ATOM 124 N CYS A 11 -14.866 3.001 10.103 1.00 1.22 N ATOM 125 CA CYS A 11 -13.728 3.180 9.210 1.00 61.34 C ATOM 126 C CYS A 11 -13.005 1.856 8.978 1.00 74.32 C ATOM 127 O CYS A 11 -12.527 1.582 7.876 1.00 12.55 O ATOM 128 CB CYS A 11 -12.755 4.210 9.788 1.00 73.42 C ATOM 129 SG CYS A 11 -13.472 5.871 10.002 1.00 61.33 S ATOM 0 H CYS A 11 -14.862 3.614 10.918 1.00 1.22 H new ATOM 0 HA CYS A 11 -14.103 3.542 8.253 1.00 61.34 H new ATOM 0 HB2 CYS A 11 -12.396 3.853 10.754 1.00 73.42 H new ATOM 0 HB3 CYS A 11 -11.887 4.282 9.132 1.00 73.42 H new ATOM 0 HG CYS A 11 -12.575 6.670 10.498 1.00 61.33 H new ATOM 134 N ILE A 12 -12.931 1.038 10.023 1.00 43.24 N ATOM 135 CA ILE A 12 -12.268 -0.257 9.933 1.00 73.14 C ATOM 136 C ILE A 12 -12.970 -1.165 8.929 1.00 54.05 C ATOM 137 O ILE A 12 -12.437 -1.439 7.848 1.00 31.32 O ATOM 138 CB ILE A 12 -12.223 -0.962 11.301 1.00 65.30 C ATOM 139 CG1 ILE A 12 -11.186 -0.297 12.208 1.00 45.41 C ATOM 140 CG2 ILE A 12 -11.909 -2.441 11.125 1.00 41.43 C ATOM 141 CD1 ILE A 12 -11.059 -0.953 13.565 1.00 72.12 C ATOM 0 H ILE A 12 -13.322 1.249 10.941 1.00 43.24 H new ATOM 0 HA ILE A 12 -11.249 -0.067 9.597 1.00 73.14 H new ATOM 0 HB ILE A 12 -13.202 -0.872 11.772 1.00 65.30 H new ATOM 0 HG12 ILE A 12 -10.216 -0.317 11.712 1.00 45.41 H new ATOM 0 HG13 ILE A 12 -11.453 0.751 12.344 1.00 45.41 H new ATOM 0 HG21 ILE A 12 -11.881 -2.926 12.101 1.00 41.43 H new ATOM 0 HG22 ILE A 12 -12.680 -2.906 10.511 1.00 41.43 H new ATOM 0 HG23 ILE A 12 -10.941 -2.552 10.637 1.00 41.43 H new ATOM 0 HD11 ILE A 12 -10.306 -0.429 14.154 1.00 72.12 H new ATOM 0 HD12 ILE A 12 -12.018 -0.910 14.081 1.00 72.12 H new ATOM 0 HD13 ILE A 12 -10.761 -1.994 13.439 1.00 72.12 H new ATOM 164 N ALA A 14 -15.296 -0.805 6.766 1.00 21.33 N ATOM 165 CA ALA A 14 -15.528 -0.306 5.417 1.00 72.03 C ATOM 166 C ALA A 14 -14.269 -0.421 4.564 1.00 1.05 C ATOM 167 O ALA A 14 -14.325 -0.842 3.410 1.00 53.22 O ATOM 168 CB ALA A 14 -16.006 1.138 5.463 1.00 35.41 C ATOM 0 HA ALA A 14 -16.303 -0.920 4.958 1.00 72.03 H new ATOM 0 HB1 ALA A 14 -16.175 1.498 4.448 1.00 35.41 H new ATOM 0 HB2 ALA A 14 -16.936 1.196 6.028 1.00 35.41 H new ATOM 0 HB3 ALA A 14 -15.249 1.757 5.946 1.00 35.41 H new ATOM 174 N GLY A 15 -13.132 -0.043 5.142 1.00 54.11 N ATOM 175 CA GLY A 15 -11.875 -0.111 4.420 1.00 53.41 C ATOM 176 C GLY A 15 -11.410 -1.536 4.199 1.00 64.11 C ATOM 177 O GLY A 15 -11.039 -1.910 3.086 1.00 24.33 O ATOM 0 H GLY A 15 -13.060 0.309 6.097 1.00 54.11 H new ATOM 0 HA2 GLY A 15 -11.986 0.385 3.456 1.00 53.41 H new ATOM 0 HA3 GLY A 15 -11.111 0.435 4.974 1.00 53.41 H new ATOM 181 N VAL A 16 -11.427 -2.334 5.262 1.00 71.33 N ATOM 182 CA VAL A 16 -11.003 -3.727 5.179 1.00 1.20 C ATOM 183 C VAL A 16 -11.680 -4.439 4.013 1.00 24.23 C ATOM 184 O VAL A 16 -11.022 -5.140 3.237 1.00 42.12 O ATOM 185 CB VAL A 16 -11.315 -4.487 6.482 1.00 40.12 C ATOM 186 CG1 VAL A 16 -11.084 -5.979 6.298 1.00 22.01 C ATOM 187 CG2 VAL A 16 -10.474 -3.946 7.628 1.00 0.12 C ATOM 0 H VAL A 16 -11.730 -2.040 6.191 1.00 71.33 H new ATOM 0 HA VAL A 16 -9.925 -3.721 5.020 1.00 1.20 H new ATOM 0 HB VAL A 16 -12.366 -4.334 6.729 1.00 40.12 H new ATOM 0 HG11 VAL A 16 -11.309 -6.500 7.229 1.00 22.01 H new ATOM 0 HG12 VAL A 16 -11.734 -6.353 5.507 1.00 22.01 H new ATOM 0 HG13 VAL A 16 -10.043 -6.155 6.027 1.00 22.01 H new ATOM 0 HG21 VAL A 16 -10.707 -4.494 8.541 1.00 0.12 H new ATOM 0 HG22 VAL A 16 -9.417 -4.067 7.392 1.00 0.12 H new ATOM 0 HG23 VAL A 16 -10.695 -2.889 7.774 1.00 0.12 H new ATOM 233 N ALA A 20 -9.497 -6.563 0.913 1.00 51.11 N ATOM 234 CA ALA A 20 -9.659 -8.007 0.802 1.00 73.12 C ATOM 235 C ALA A 20 -10.361 -8.382 -0.499 1.00 32.31 C ATOM 236 O ALA A 20 -10.551 -9.562 -0.795 1.00 44.13 O ATOM 237 CB ALA A 20 -10.434 -8.545 1.996 1.00 41.30 C ATOM 0 HA ALA A 20 -8.667 -8.459 0.793 1.00 73.12 H new ATOM 0 HB1 ALA A 20 -10.547 -9.625 1.900 1.00 41.30 H new ATOM 0 HB2 ALA A 20 -9.892 -8.318 2.914 1.00 41.30 H new ATOM 0 HB3 ALA A 20 -11.419 -8.078 2.031 1.00 41.30 H new ATOM 243 N SER A 21 -10.746 -7.371 -1.271 1.00 62.23 N ATOM 244 CA SER A 21 -11.431 -7.595 -2.539 1.00 33.33 C ATOM 245 C SER A 21 -10.429 -7.834 -3.664 1.00 22.43 C ATOM 246 O SER A 21 -10.564 -8.780 -4.441 1.00 70.22 O ATOM 247 CB SER A 21 -12.322 -6.399 -2.880 1.00 1.04 C ATOM 248 OG SER A 21 -13.048 -5.963 -1.743 1.00 64.31 O ATOM 0 H SER A 21 -10.595 -6.389 -1.041 1.00 62.23 H new ATOM 0 HA SER A 21 -12.053 -8.484 -2.435 1.00 33.33 H new ATOM 0 HB2 SER A 21 -11.709 -5.581 -3.259 1.00 1.04 H new ATOM 0 HB3 SER A 21 -13.015 -6.673 -3.675 1.00 1.04 H new ATOM 0 HG SER A 21 -13.608 -5.197 -1.987 1.00 64.31 H new ATOM 254 N LEU A 22 -9.423 -6.971 -3.744 1.00 42.33 N ATOM 255 CA LEU A 22 -8.396 -7.086 -4.774 1.00 23.31 C ATOM 256 C LEU A 22 -7.010 -7.216 -4.149 1.00 13.40 C ATOM 257 O LEU A 22 -6.237 -8.105 -4.505 1.00 72.44 O ATOM 258 CB LEU A 22 -8.438 -5.871 -5.702 1.00 65.44 C ATOM 259 CG LEU A 22 -9.828 -5.336 -6.045 1.00 52.01 C ATOM 260 CD1 LEU A 22 -9.745 -4.316 -7.170 1.00 12.44 C ATOM 261 CD2 LEU A 22 -10.760 -6.477 -6.426 1.00 31.23 C ATOM 0 H LEU A 22 -9.296 -6.184 -3.108 1.00 42.33 H new ATOM 0 HA LEU A 22 -8.598 -7.986 -5.355 1.00 23.31 H new ATOM 0 HB2 LEU A 22 -7.865 -5.067 -5.241 1.00 65.44 H new ATOM 0 HB3 LEU A 22 -7.931 -6.131 -6.631 1.00 65.44 H new ATOM 0 HG LEU A 22 -10.233 -4.841 -5.162 1.00 52.01 H new ATOM 0 HD11 LEU A 22 -10.744 -3.946 -7.400 1.00 12.44 H new ATOM 0 HD12 LEU A 22 -9.113 -3.484 -6.861 1.00 12.44 H new ATOM 0 HD13 LEU A 22 -9.319 -4.786 -8.056 1.00 12.44 H new ATOM 0 HD21 LEU A 22 -11.745 -6.077 -6.667 1.00 31.23 H new ATOM 0 HD22 LEU A 22 -10.359 -7.000 -7.294 1.00 31.23 H new ATOM 0 HD23 LEU A 22 -10.845 -7.172 -5.591 1.00 31.23 H new ATOM 273 N CYS A 23 -6.703 -6.323 -3.213 1.00 74.52 N ATOM 274 CA CYS A 23 -5.412 -6.338 -2.536 1.00 53.14 C ATOM 275 C CYS A 23 -4.806 -7.738 -2.552 1.00 22.15 C ATOM 276 O CYS A 23 -5.416 -8.711 -2.107 1.00 41.13 O ATOM 277 CB CYS A 23 -5.564 -5.851 -1.094 1.00 23.42 C ATOM 278 SG CYS A 23 -6.235 -4.164 -0.945 1.00 21.44 S ATOM 0 H CYS A 23 -7.331 -5.580 -2.907 1.00 74.52 H new ATOM 0 HA CYS A 23 -4.741 -5.665 -3.070 1.00 53.14 H new ATOM 0 HB2 CYS A 23 -6.217 -6.539 -0.557 1.00 23.42 H new ATOM 0 HB3 CYS A 23 -4.591 -5.888 -0.605 1.00 23.42 H new ATOM 0 HG CYS A 23 -6.328 -3.844 0.311 1.00 21.44 H new ATOM 283 N PRO A 24 -3.575 -7.844 -3.075 1.00 32.14 N ATOM 284 CA PRO A 24 -2.858 -9.120 -3.160 1.00 35.13 C ATOM 285 C PRO A 24 -2.891 -9.892 -1.845 1.00 72.22 C ATOM 286 O PRO A 24 -2.662 -9.324 -0.777 1.00 2.33 O ATOM 287 CB PRO A 24 -1.426 -8.700 -3.498 1.00 22.33 C ATOM 288 CG PRO A 24 -1.568 -7.387 -4.187 1.00 35.21 C ATOM 289 CD PRO A 24 -2.789 -6.726 -3.623 1.00 25.54 C ATOM 0 HA PRO A 24 -3.304 -9.791 -3.894 1.00 35.13 H new ATOM 0 HB2 PRO A 24 -0.817 -8.611 -2.598 1.00 22.33 H new ATOM 0 HB3 PRO A 24 -0.940 -9.434 -4.141 1.00 22.33 H new ATOM 0 HG2 PRO A 24 -0.685 -6.769 -4.025 1.00 35.21 H new ATOM 0 HG3 PRO A 24 -1.667 -7.525 -5.264 1.00 35.21 H new ATOM 0 HD2 PRO A 24 -2.531 -6.002 -2.850 1.00 25.54 H new ATOM 0 HD3 PRO A 24 -3.343 -6.187 -4.392 1.00 25.54 H new