USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 8 TYR OH : rot 89:sc= 1.02 USER MOD Single : A 20 TYR OH : rot -42:sc= 0.385 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -3.875 -3.334 1.741 1.00 0.00 N ATOM 33 CA CYS A 3 -3.801 -2.056 2.434 1.00 0.00 C ATOM 34 C CYS A 3 -5.161 -1.358 2.315 1.00 0.00 C ATOM 35 O CYS A 3 -5.949 -1.712 1.439 1.00 0.00 O ATOM 36 CB CYS A 3 -2.686 -1.215 1.801 1.00 0.00 C ATOM 37 SG CYS A 3 -1.009 -1.594 2.373 1.00 0.00 S ATOM 0 HA CYS A 3 -3.571 -2.193 3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.722 -1.349 0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.890 -0.163 1.999 1.00 0.00 H new ATOM 42 N PRO A 4 -5.466 -0.376 3.181 1.00 0.00 N ATOM 43 CA PRO A 4 -6.741 0.327 3.161 1.00 0.00 C ATOM 44 C PRO A 4 -6.891 1.215 1.922 1.00 0.00 C ATOM 45 O PRO A 4 -5.916 1.526 1.239 1.00 0.00 O ATOM 46 CB PRO A 4 -6.772 1.154 4.451 1.00 0.00 C ATOM 47 CG PRO A 4 -5.293 1.400 4.741 1.00 0.00 C ATOM 48 CD PRO A 4 -4.651 0.088 4.293 1.00 0.00 C ATOM 0 HA PRO A 4 -7.575 -0.373 3.110 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.317 2.088 4.318 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.258 0.614 5.264 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.906 2.253 4.184 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.114 1.601 5.797 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.616 0.241 3.986 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.639 -0.641 5.103 1.00 0.00 H new ATOM 56 N ALA A 5 -8.137 1.624 1.654 1.00 0.00 N ATOM 57 CA ALA A 5 -8.504 2.487 0.539 1.00 0.00 C ATOM 58 C ALA A 5 -7.713 3.795 0.551 1.00 0.00 C ATOM 59 O ALA A 5 -7.295 4.263 -0.505 1.00 0.00 O ATOM 60 CB ALA A 5 -10.009 2.764 0.585 1.00 0.00 C ATOM 0 H ALA A 5 -8.936 1.353 2.227 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.257 1.973 -0.390 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.286 3.410 -0.248 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.555 1.823 0.512 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.260 3.257 1.524 1.00 0.00 H new ATOM 66 N VAL A 6 -7.503 4.371 1.742 1.00 0.00 N ATOM 67 CA VAL A 6 -6.728 5.590 1.944 1.00 0.00 C ATOM 68 C VAL A 6 -5.354 5.465 1.280 1.00 0.00 C ATOM 69 O VAL A 6 -4.935 6.365 0.556 1.00 0.00 O ATOM 70 CB VAL A 6 -6.604 5.887 3.450 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.745 7.134 3.701 1.00 0.00 C ATOM 72 CG2 VAL A 6 -7.987 6.114 4.079 1.00 0.00 C ATOM 0 H VAL A 6 -7.879 3.988 2.609 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.244 6.428 1.475 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.128 5.020 3.908 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.676 7.318 4.773 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.746 6.975 3.295 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.202 7.995 3.214 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.873 6.322 5.143 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.473 6.961 3.594 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.598 5.221 3.947 1.00 0.00 H new ATOM 82 N CYS A 7 -4.662 4.343 1.507 1.00 0.00 N ATOM 83 CA CYS A 7 -3.351 4.094 0.928 1.00 0.00 C ATOM 84 C CYS A 7 -3.384 3.934 -0.595 1.00 0.00 C ATOM 85 O CYS A 7 -2.337 4.045 -1.229 1.00 0.00 O ATOM 86 CB CYS A 7 -2.689 2.903 1.623 1.00 0.00 C ATOM 87 SG CYS A 7 -1.816 3.395 3.130 1.00 0.00 S ATOM 0 H CYS A 7 -5.002 3.585 2.099 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.741 4.980 1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.448 2.160 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.988 2.427 0.937 1.00 0.00 H new ATOM 92 N TYR A 8 -4.562 3.695 -1.186 1.00 0.00 N ATOM 93 CA TYR A 8 -4.745 3.638 -2.630 1.00 0.00 C ATOM 94 C TYR A 8 -5.173 4.990 -3.212 1.00 0.00 C ATOM 95 O TYR A 8 -5.106 5.162 -4.428 1.00 0.00 O ATOM 96 CB TYR A 8 -5.727 2.514 -2.986 1.00 0.00 C ATOM 97 CG TYR A 8 -5.368 1.139 -2.441 1.00 0.00 C ATOM 98 CD1 TYR A 8 -4.026 0.712 -2.381 1.00 0.00 C ATOM 99 CD2 TYR A 8 -6.391 0.254 -2.050 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.710 -0.568 -1.900 1.00 0.00 C ATOM 101 CE2 TYR A 8 -6.074 -1.034 -1.584 1.00 0.00 C ATOM 102 CZ TYR A 8 -4.733 -1.450 -1.516 1.00 0.00 C ATOM 103 OH TYR A 8 -4.426 -2.708 -1.086 1.00 0.00 O ATOM 0 H TYR A 8 -5.422 3.535 -0.662 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.784 3.410 -3.090 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.715 2.787 -2.616 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.800 2.448 -4.072 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.237 1.373 -2.707 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.423 0.566 -2.108 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.677 -0.875 -1.825 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.863 -1.705 -1.278 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.280 -2.696 -0.117 1.00 0.00 H new ATOM 194 N CYS A 15 1.584 3.752 2.609 1.00 0.00 N ATOM 195 CA CYS A 15 1.803 2.336 2.889 1.00 0.00 C ATOM 196 C CYS A 15 2.967 1.822 2.031 1.00 0.00 C ATOM 197 O CYS A 15 3.298 2.454 1.028 1.00 0.00 O ATOM 198 CB CYS A 15 0.541 1.521 2.588 1.00 0.00 C ATOM 199 SG CYS A 15 -0.858 1.691 3.730 1.00 0.00 S ATOM 0 HA CYS A 15 2.043 2.221 3.946 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.196 1.792 1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.821 0.468 2.553 1.00 0.00 H new ATOM 204 N PRO A 16 3.595 0.685 2.394 1.00 0.00 N ATOM 205 CA PRO A 16 4.669 0.081 1.617 1.00 0.00 C ATOM 206 C PRO A 16 4.285 -0.220 0.167 1.00 0.00 C ATOM 207 O PRO A 16 3.122 -0.479 -0.143 1.00 0.00 O ATOM 208 CB PRO A 16 5.036 -1.215 2.346 1.00 0.00 C ATOM 209 CG PRO A 16 4.650 -0.919 3.791 1.00 0.00 C ATOM 210 CD PRO A 16 3.394 -0.067 3.625 1.00 0.00 C ATOM 0 HA PRO A 16 5.502 0.780 1.548 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.488 -2.070 1.949 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.097 -1.444 2.251 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.451 -1.831 4.354 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.438 -0.383 4.321 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.502 -0.690 3.563 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.258 0.601 4.475 1.00 0.00 H new ATOM 218 N ASP A 17 5.297 -0.212 -0.709 1.00 0.00 N ATOM 219 CA ASP A 17 5.171 -0.538 -2.123 1.00 0.00 C ATOM 220 C ASP A 17 4.633 -1.953 -2.355 1.00 0.00 C ATOM 221 O ASP A 17 4.094 -2.221 -3.424 1.00 0.00 O ATOM 222 CB ASP A 17 6.527 -0.360 -2.818 1.00 0.00 C ATOM 223 CG ASP A 17 7.551 -1.388 -2.340 1.00 0.00 C ATOM 224 OD1 ASP A 17 8.123 -1.157 -1.253 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.737 -2.389 -3.066 1.00 0.00 O ATOM 0 H ASP A 17 6.251 0.029 -0.440 1.00 0.00 H new ATOM 0 HA ASP A 17 4.443 0.149 -2.554 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.397 -0.451 -3.896 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.904 0.645 -2.626 1.00 0.00 H new ATOM 230 N VAL A 18 4.779 -2.849 -1.370 1.00 0.00 N ATOM 231 CA VAL A 18 4.295 -4.223 -1.416 1.00 0.00 C ATOM 232 C VAL A 18 2.810 -4.262 -1.793 1.00 0.00 C ATOM 233 O VAL A 18 2.414 -5.048 -2.652 1.00 0.00 O ATOM 234 CB VAL A 18 4.556 -4.910 -0.062 1.00 0.00 C ATOM 235 CG1 VAL A 18 4.035 -6.354 -0.063 1.00 0.00 C ATOM 236 CG2 VAL A 18 6.057 -4.935 0.263 1.00 0.00 C ATOM 0 H VAL A 18 5.253 -2.624 -0.495 1.00 0.00 H new ATOM 0 HA VAL A 18 4.837 -4.770 -2.187 1.00 0.00 H new ATOM 0 HB VAL A 18 4.026 -4.331 0.694 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.233 -6.813 0.906 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.961 -6.353 -0.251 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.540 -6.922 -0.844 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.213 -5.425 1.224 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.589 -5.483 -0.515 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.436 -3.914 0.311 1.00 0.00 H new ATOM 246 N CYS A 19 1.997 -3.408 -1.160 1.00 0.00 N ATOM 247 CA CYS A 19 0.565 -3.324 -1.418 1.00 0.00 C ATOM 248 C CYS A 19 0.253 -2.818 -2.827 1.00 0.00 C ATOM 249 O CYS A 19 -0.787 -3.169 -3.382 1.00 0.00 O ATOM 250 CB CYS A 19 -0.090 -2.405 -0.385 1.00 0.00 C ATOM 251 SG CYS A 19 -0.379 -3.166 1.228 1.00 0.00 S ATOM 0 H CYS A 19 2.323 -2.753 -0.449 1.00 0.00 H new ATOM 0 HA CYS A 19 0.160 -4.333 -1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.540 -1.526 -0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.043 -2.055 -0.782 1.00 0.00 H new ATOM 256 N TYR A 20 1.132 -1.986 -3.396 1.00 0.00 N ATOM 257 CA TYR A 20 0.894 -1.294 -4.655 1.00 0.00 C ATOM 258 C TYR A 20 1.373 -2.128 -5.846 1.00 0.00 C ATOM 259 O TYR A 20 0.754 -2.091 -6.908 1.00 0.00 O ATOM 260 CB TYR A 20 1.597 0.071 -4.619 1.00 0.00 C ATOM 261 CG TYR A 20 1.290 0.959 -3.419 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.051 0.885 -2.751 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.241 1.911 -3.003 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.224 1.740 -1.672 1.00 0.00 C ATOM 265 CE2 TYR A 20 1.963 2.770 -1.926 1.00 0.00 C ATOM 266 CZ TYR A 20 0.723 2.698 -1.271 1.00 0.00 C ATOM 267 OH TYR A 20 0.439 3.560 -0.254 1.00 0.00 O ATOM 0 H TYR A 20 2.041 -1.775 -2.984 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.178 -1.143 -4.781 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.673 -0.098 -4.653 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.331 0.616 -5.525 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.690 0.167 -3.071 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.189 1.981 -3.515 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.166 1.661 -1.149 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.704 3.486 -1.602 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.480 3.887 -0.349 1.00 0.00 H new ATOM 277 N VAL A 21 2.471 -2.871 -5.670 1.00 0.00 N ATOM 278 CA VAL A 21 3.093 -3.689 -6.702 1.00 0.00 C ATOM 279 C VAL A 21 3.833 -4.875 -6.073 1.00 0.00 C ATOM 280 O VAL A 21 3.742 -5.994 -6.573 1.00 0.00 O ATOM 281 CB VAL A 21 3.990 -2.817 -7.604 1.00 0.00 C ATOM 282 CG1 VAL A 21 5.121 -2.106 -6.848 1.00 0.00 C ATOM 283 CG2 VAL A 21 4.579 -3.641 -8.756 1.00 0.00 C ATOM 0 H VAL A 21 2.961 -2.917 -4.777 1.00 0.00 H new ATOM 0 HA VAL A 21 2.324 -4.115 -7.346 1.00 0.00 H new ATOM 0 HB VAL A 21 3.335 -2.041 -8.000 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.709 -1.512 -7.548 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.695 -1.453 -6.086 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.763 -2.847 -6.372 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.207 -3.002 -9.376 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.179 -4.456 -8.351 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.770 -4.051 -9.360 1.00 0.00 H new