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= 0.0458 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -15.743 1.636 14.355 1.00 70.10 N ATOM 87 CA TRP A 9 -16.128 0.358 13.767 1.00 21.22 C ATOM 88 C TRP A 9 -16.538 0.531 12.309 1.00 64.32 C ATOM 89 O TRP A 9 -16.280 -0.337 11.473 1.00 4.43 O ATOM 90 CB TRP A 9 -17.276 -0.267 14.562 1.00 62.34 C ATOM 91 CG TRP A 9 -16.824 -0.970 15.806 1.00 5.30 C ATOM 92 CD1 TRP A 9 -17.246 -0.729 17.082 1.00 21.43 C ATOM 93 CD2 TRP A 9 -15.860 -2.026 15.892 1.00 13.51 C ATOM 94 NE1 TRP A 9 -16.603 -1.572 17.957 1.00 73.33 N ATOM 95 CE2 TRP A 9 -15.749 -2.378 17.251 1.00 2.25 C ATOM 96 CE3 TRP A 9 -15.083 -2.709 14.953 1.00 20.04 C ATOM 97 CZ2 TRP A 9 -14.891 -3.382 17.692 1.00 45.31 C ATOM 98 CZ3 TRP A 9 -14.231 -3.705 15.392 1.00 14.12 C ATOM 99 CH2 TRP A 9 -14.141 -4.034 16.751 1.00 31.32 C ATOM 0 HA TRP A 9 -15.265 -0.306 13.805 1.00 21.22 H new ATOM 0 HB2 TRP A 9 -17.988 0.513 14.832 1.00 62.34 H new ATOM 0 HB3 TRP A 9 -17.806 -0.975 13.925 1.00 62.34 H new ATOM 0 HD1 TRP A 9 -17.977 0.015 17.363 1.00 21.43 H new ATOM 0 HE1 TRP A 9 -16.739 -1.594 18.968 1.00 73.33 H new ATOM 0 HE3 TRP A 9 -15.147 -2.463 13.903 1.00 20.04 H new ATOM 0 HZ2 TRP A 9 -14.820 -3.637 18.739 1.00 45.31 H new ATOM 0 HZ3 TRP A 9 -13.624 -4.239 14.675 1.00 14.12 H new ATOM 0 HH2 TRP A 9 -13.466 -4.818 17.062 1.00 31.32 H new ATOM 110 N THR A 10 -17.178 1.656 12.008 1.00 42.33 N ATOM 111 CA THR A 10 -17.624 1.942 10.650 1.00 41.10 C ATOM 112 C THR A 10 -16.442 2.036 9.691 1.00 35.52 C ATOM 113 O THR A 10 -16.377 1.311 8.698 1.00 22.50 O ATOM 114 CB THR A 10 -18.426 3.255 10.587 1.00 15.31 C ATOM 115 OG1 THR A 10 -19.505 3.216 11.529 1.00 44.23 O ATOM 116 CG2 THR A 10 -18.977 3.487 9.188 1.00 62.21 C ATOM 0 H THR A 10 -17.399 2.385 12.687 1.00 42.33 H new ATOM 0 HA THR A 10 -18.268 1.116 10.349 1.00 41.10 H new ATOM 0 HB THR A 10 -17.755 4.077 10.837 1.00 15.31 H new ATOM 0 HG1 THR A 10 -20.009 4.055 11.484 1.00 44.23 H new ATOM 0 HG21 THR A 10 -19.540 4.420 9.169 1.00 62.21 H new ATOM 0 HG22 THR A 10 -18.153 3.545 8.477 1.00 62.21 H new ATOM 0 HG23 THR A 10 -19.634 2.662 8.914 1.00 62.21 H new ATOM 124 N CYS A 11 -15.510 2.932 9.995 1.00 63.04 N ATOM 125 CA CYS A 11 -14.329 3.120 9.160 1.00 13.50 C ATOM 126 C CYS A 11 -13.591 1.801 8.955 1.00 34.53 C ATOM 127 O CYS A 11 -13.059 1.537 7.877 1.00 25.51 O ATOM 128 CB CYS A 11 -13.390 4.149 9.793 1.00 55.40 C ATOM 129 SG CYS A 11 -14.087 5.830 9.891 1.00 21.14 S ATOM 0 H CYS A 11 -15.549 3.540 10.813 1.00 63.04 H new ATOM 0 HA CYS A 11 -14.658 3.487 8.188 1.00 13.50 H new ATOM 0 HB2 CYS A 11 -13.128 3.817 10.797 1.00 55.40 H new ATOM 0 HB3 CYS A 11 -12.465 4.184 9.217 1.00 55.40 H new ATOM 0 HG CYS A 11 -13.221 6.627 10.442 1.00 21.14 H new ATOM 134 N ILE A 12 -13.565 0.976 9.997 1.00 53.10 N ATOM 135 CA ILE A 12 -12.894 -0.316 9.931 1.00 35.30 C ATOM 136 C ILE A 12 -13.544 -1.220 8.889 1.00 34.42 C ATOM 137 O ILE A 12 -12.963 -1.479 7.830 1.00 40.10 O ATOM 138 CB ILE A 12 -12.912 -1.030 11.296 1.00 45.32 C ATOM 139 CG1 ILE A 12 -11.826 -0.456 12.209 1.00 32.22 C ATOM 140 CG2 ILE A 12 -12.720 -2.528 11.113 1.00 52.13 C ATOM 141 CD1 ILE A 12 -12.149 -0.579 13.682 1.00 62.11 C ATOM 0 H ILE A 12 -14.001 1.180 10.896 1.00 53.10 H new ATOM 0 HA ILE A 12 -11.860 -0.121 9.646 1.00 35.30 H new ATOM 0 HB ILE A 12 -13.882 -0.863 11.765 1.00 45.32 H new ATOM 0 HG12 ILE A 12 -10.885 -0.968 12.007 1.00 32.22 H new ATOM 0 HG13 ILE A 12 -11.675 0.596 11.965 1.00 32.22 H new ATOM 0 HG21 ILE A 12 -12.735 -3.018 12.086 1.00 52.13 H new ATOM 0 HG22 ILE A 12 -13.525 -2.925 10.494 1.00 52.13 H new ATOM 0 HG23 ILE A 12 -11.762 -2.715 10.627 1.00 52.13 H new ATOM 0 HD11 ILE A 12 -11.336 -0.152 14.270 1.00 62.11 H new ATOM 0 HD12 ILE A 12 -13.073 -0.043 13.898 1.00 62.11 H new ATOM 0 HD13 ILE A 12 -12.271 -1.631 13.941 1.00 62.11 H new ATOM 164 N ALA A 14 -15.759 -0.864 6.626 1.00 51.45 N ATOM 165 CA ALA A 14 -15.929 -0.356 5.270 1.00 74.54 C ATOM 166 C ALA A 14 -14.630 -0.460 4.478 1.00 75.25 C ATOM 167 O ALA A 14 -14.630 -0.874 3.319 1.00 22.21 O ATOM 168 CB ALA A 14 -16.416 1.085 5.302 1.00 33.44 C ATOM 0 HA ALA A 14 -16.679 -0.970 4.771 1.00 74.54 H new ATOM 0 HB1 ALA A 14 -16.538 1.450 4.282 1.00 33.44 H new ATOM 0 HB2 ALA A 14 -17.373 1.134 5.822 1.00 33.44 H new ATOM 0 HB3 ALA A 14 -15.687 1.704 5.824 1.00 33.44 H new ATOM 174 N GLY A 15 -13.525 -0.080 5.111 1.00 65.25 N ATOM 175 CA GLY A 15 -12.234 -0.137 4.449 1.00 72.42 C ATOM 176 C GLY A 15 -11.750 -1.559 4.244 1.00 20.24 C ATOM 177 O GLY A 15 -11.318 -1.925 3.151 1.00 52.30 O ATOM 0 H GLY A 15 -13.500 0.266 6.070 1.00 65.25 H new ATOM 0 HA2 GLY A 15 -12.302 0.363 3.483 1.00 72.42 H new ATOM 0 HA3 GLY A 15 -11.501 0.411 5.041 1.00 72.42 H new ATOM 181 N VAL A 16 -11.820 -2.364 5.300 1.00 62.10 N ATOM 182 CA VAL A 16 -11.384 -3.754 5.232 1.00 55.12 C ATOM 183 C VAL A 16 -12.001 -4.465 4.032 1.00 10.33 C ATOM 184 O VAL A 16 -11.305 -5.165 3.290 1.00 63.03 O ATOM 185 CB VAL A 16 -11.754 -4.521 6.515 1.00 20.41 C ATOM 186 CG1 VAL A 16 -11.504 -6.011 6.337 1.00 23.22 C ATOM 187 CG2 VAL A 16 -10.973 -3.979 7.703 1.00 74.41 C ATOM 0 H VAL A 16 -12.174 -2.077 6.212 1.00 62.10 H new ATOM 0 HA VAL A 16 -10.299 -3.741 5.125 1.00 55.12 H new ATOM 0 HB VAL A 16 -12.816 -4.376 6.711 1.00 20.41 H new ATOM 0 HG11 VAL A 16 -11.771 -6.537 7.254 1.00 23.22 H new ATOM 0 HG12 VAL A 16 -12.112 -6.386 5.513 1.00 23.22 H new ATOM 0 HG13 VAL A 16 -10.450 -6.179 6.116 1.00 23.22 H new ATOM 0 HG21 VAL A 16 -11.247 -4.532 8.601 1.00 74.41 H new ATOM 0 HG22 VAL A 16 -9.905 -4.092 7.518 1.00 74.41 H new ATOM 0 HG23 VAL A 16 -11.207 -2.924 7.841 1.00 74.41 H new ATOM 233 N ALA A 20 -9.708 -6.651 1.064 1.00 73.00 N ATOM 234 CA ALA A 20 -9.879 -8.094 0.943 1.00 4.42 C ATOM 235 C ALA A 20 -10.579 -8.456 -0.362 1.00 22.41 C ATOM 236 O ALA A 20 -10.780 -9.633 -0.663 1.00 54.21 O ATOM 237 CB ALA A 20 -10.660 -8.634 2.132 1.00 61.13 C ATOM 0 HA ALA A 20 -8.891 -8.553 0.933 1.00 4.42 H new ATOM 0 HB1 ALA A 20 -10.780 -9.712 2.029 1.00 61.13 H new ATOM 0 HB2 ALA A 20 -10.118 -8.416 3.052 1.00 61.13 H new ATOM 0 HB3 ALA A 20 -11.641 -8.161 2.168 1.00 61.13 H new ATOM 243 N SER A 21 -10.948 -7.438 -1.133 1.00 32.53 N ATOM 244 CA SER A 21 -11.630 -7.651 -2.404 1.00 14.50 C ATOM 245 C SER A 21 -10.625 -7.881 -3.528 1.00 51.12 C ATOM 246 O SER A 21 -10.770 -8.808 -4.326 1.00 41.13 O ATOM 247 CB SER A 21 -12.519 -6.450 -2.737 1.00 24.13 C ATOM 248 OG SER A 21 -13.856 -6.855 -2.974 1.00 23.23 O ATOM 0 H SER A 21 -10.786 -6.458 -0.900 1.00 32.53 H new ATOM 0 HA SER A 21 -12.253 -8.541 -2.310 1.00 14.50 H new ATOM 0 HB2 SER A 21 -12.493 -5.735 -1.915 1.00 24.13 H new ATOM 0 HB3 SER A 21 -12.129 -5.938 -3.617 1.00 24.13 H new ATOM 0 HG SER A 21 -14.404 -6.070 -3.183 1.00 23.23 H new ATOM 254 N LEU A 22 -9.606 -7.031 -3.585 1.00 3.01 N ATOM 255 CA LEU A 22 -8.575 -7.140 -4.611 1.00 25.30 C ATOM 256 C LEU A 22 -7.196 -7.310 -3.981 1.00 63.54 C ATOM 257 O LEU A 22 -6.431 -8.196 -4.365 1.00 72.30 O ATOM 258 CB LEU A 22 -8.588 -5.902 -5.510 1.00 32.45 C ATOM 259 CG LEU A 22 -9.966 -5.320 -5.829 1.00 65.45 C ATOM 260 CD1 LEU A 22 -9.837 -4.131 -6.768 1.00 14.52 C ATOM 261 CD2 LEU A 22 -10.867 -6.386 -6.436 1.00 42.23 C ATOM 0 H LEU A 22 -9.471 -6.258 -2.933 1.00 3.01 H new ATOM 0 HA LEU A 22 -8.790 -8.022 -5.215 1.00 25.30 H new ATOM 0 HB2 LEU A 22 -7.989 -5.126 -5.034 1.00 32.45 H new ATOM 0 HB3 LEU A 22 -8.096 -6.154 -6.449 1.00 32.45 H new ATOM 0 HG LEU A 22 -10.419 -4.976 -4.899 1.00 65.45 H new ATOM 0 HD11 LEU A 22 -10.827 -3.729 -6.984 1.00 14.52 H new ATOM 0 HD12 LEU A 22 -9.227 -3.360 -6.297 1.00 14.52 H new ATOM 0 HD13 LEU A 22 -9.364 -4.450 -7.697 1.00 14.52 H new ATOM 0 HD21 LEU A 22 -11.843 -5.955 -6.657 1.00 42.23 H new ATOM 0 HD22 LEU A 22 -10.419 -6.760 -7.357 1.00 42.23 H new ATOM 0 HD23 LEU A 22 -10.985 -7.208 -5.730 1.00 42.23 H new ATOM 273 N CYS A 23 -6.885 -6.458 -3.011 1.00 43.41 N ATOM 274 CA CYS A 23 -5.599 -6.514 -2.326 1.00 10.40 C ATOM 275 C CYS A 23 -5.029 -7.929 -2.354 1.00 41.21 C ATOM 276 O CYS A 23 -5.663 -8.889 -1.916 1.00 61.13 O ATOM 277 CB CYS A 23 -5.748 -6.041 -0.879 1.00 3.44 C ATOM 278 SG CYS A 23 -6.385 -4.342 -0.713 1.00 73.22 S ATOM 0 H CYS A 23 -7.506 -5.720 -2.681 1.00 43.41 H new ATOM 0 HA CYS A 23 -4.908 -5.853 -2.848 1.00 10.40 H new ATOM 0 HB2 CYS A 23 -6.417 -6.721 -0.353 1.00 3.44 H new ATOM 0 HB3 CYS A 23 -4.778 -6.104 -0.386 1.00 3.44 H new ATOM 0 HG CYS A 23 -6.478 -4.035 0.547 1.00 73.22 H new ATOM 283 N PRO A 24 -3.803 -8.062 -2.881 1.00 62.33 N ATOM 284 CA PRO A 24 -3.119 -9.355 -2.979 1.00 35.53 C ATOM 285 C PRO A 24 -3.169 -10.137 -1.670 1.00 61.35 C ATOM 286 O PRO A 24 -2.921 -9.584 -0.598 1.00 52.11 O ATOM 287 CB PRO A 24 -1.677 -8.970 -3.317 1.00 73.02 C ATOM 288 CG PRO A 24 -1.788 -7.648 -3.995 1.00 63.23 C ATOM 289 CD PRO A 24 -2.989 -6.961 -3.422 1.00 41.24 C ATOM 0 HA PRO A 24 -3.584 -10.007 -3.718 1.00 35.53 H new ATOM 0 HB2 PRO A 24 -1.064 -8.904 -2.418 1.00 73.02 H new ATOM 0 HB3 PRO A 24 -1.211 -9.711 -3.967 1.00 73.02 H new ATOM 0 HG2 PRO A 24 -0.889 -7.054 -3.831 1.00 63.23 H new ATOM 0 HG3 PRO A 24 -1.894 -7.775 -5.072 1.00 63.23 H new ATOM 0 HD2 PRO A 24 -2.710 -6.251 -2.644 1.00 41.24 H new ATOM 0 HD3 PRO A 24 -3.531 -6.401 -4.184 1.00 41.24 H new