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 -171:sc= 0.955 USER MOD Single : A 20 TYR OH : rot -5:sc=0.000324 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -4.324 -3.561 1.708 1.00 0.00 N ATOM 33 CA CYS A 3 -3.916 -2.376 2.452 1.00 0.00 C ATOM 34 C CYS A 3 -5.075 -1.369 2.407 1.00 0.00 C ATOM 35 O CYS A 3 -5.924 -1.473 1.521 1.00 0.00 O ATOM 36 CB CYS A 3 -2.621 -1.835 1.830 1.00 0.00 C ATOM 37 SG CYS A 3 -1.299 -3.070 1.692 1.00 0.00 S ATOM 0 HA CYS A 3 -3.704 -2.592 3.499 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.843 -1.442 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.263 -0.999 2.431 1.00 0.00 H new ATOM 42 N PRO A 4 -5.166 -0.408 3.343 1.00 0.00 N ATOM 43 CA PRO A 4 -6.318 0.478 3.438 1.00 0.00 C ATOM 44 C PRO A 4 -6.432 1.393 2.216 1.00 0.00 C ATOM 45 O PRO A 4 -5.427 1.867 1.688 1.00 0.00 O ATOM 46 CB PRO A 4 -6.137 1.263 4.740 1.00 0.00 C ATOM 47 CG PRO A 4 -4.627 1.236 4.961 1.00 0.00 C ATOM 48 CD PRO A 4 -4.236 -0.142 4.428 1.00 0.00 C ATOM 0 HA PRO A 4 -7.252 -0.084 3.453 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.512 2.283 4.650 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.673 0.798 5.568 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.124 2.037 4.420 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.369 1.351 6.014 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.205 -0.149 4.074 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.311 -0.901 5.206 1.00 0.00 H new ATOM 56 N ALA A 5 -7.676 1.621 1.775 1.00 0.00 N ATOM 57 CA ALA A 5 -8.028 2.346 0.559 1.00 0.00 C ATOM 58 C ALA A 5 -7.362 3.720 0.462 1.00 0.00 C ATOM 59 O ALA A 5 -6.971 4.127 -0.629 1.00 0.00 O ATOM 60 CB ALA A 5 -9.550 2.488 0.481 1.00 0.00 C ATOM 0 H ALA A 5 -8.496 1.288 2.282 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.655 1.766 -0.285 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.819 3.029 -0.426 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.007 1.499 0.462 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.909 3.037 1.351 1.00 0.00 H new ATOM 66 N VAL A 6 -7.236 4.425 1.594 1.00 0.00 N ATOM 67 CA VAL A 6 -6.673 5.768 1.678 1.00 0.00 C ATOM 68 C VAL A 6 -5.274 5.862 1.050 1.00 0.00 C ATOM 69 O VAL A 6 -4.914 6.907 0.508 1.00 0.00 O ATOM 70 CB VAL A 6 -6.692 6.238 3.145 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.634 5.530 4.003 1.00 0.00 C ATOM 72 CG2 VAL A 6 -6.515 7.758 3.246 1.00 0.00 C ATOM 0 H VAL A 6 -7.533 4.061 2.499 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.295 6.441 1.088 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.672 5.968 3.538 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.691 5.898 5.027 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.817 4.455 3.993 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.642 5.733 3.599 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.533 8.058 4.294 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.561 8.043 2.803 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.325 8.255 2.713 1.00 0.00 H new ATOM 82 N CYS A 7 -4.492 4.775 1.118 1.00 0.00 N ATOM 83 CA CYS A 7 -3.157 4.719 0.540 1.00 0.00 C ATOM 84 C CYS A 7 -3.187 4.855 -0.982 1.00 0.00 C ATOM 85 O CYS A 7 -2.297 5.479 -1.556 1.00 0.00 O ATOM 86 CB CYS A 7 -2.442 3.430 0.962 1.00 0.00 C ATOM 87 SG CYS A 7 -1.797 3.445 2.654 1.00 0.00 S ATOM 0 H CYS A 7 -4.776 3.911 1.579 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.596 5.570 0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.135 2.595 0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.617 3.246 0.274 1.00 0.00 H new ATOM 92 N TYR A 8 -4.204 4.277 -1.630 1.00 0.00 N ATOM 93 CA TYR A 8 -4.341 4.269 -3.079 1.00 0.00 C ATOM 94 C TYR A 8 -5.126 5.501 -3.531 1.00 0.00 C ATOM 95 O TYR A 8 -4.647 6.274 -4.358 1.00 0.00 O ATOM 96 CB TYR A 8 -5.059 2.990 -3.525 1.00 0.00 C ATOM 97 CG TYR A 8 -4.443 1.694 -3.038 1.00 0.00 C ATOM 98 CD1 TYR A 8 -4.826 1.161 -1.794 1.00 0.00 C ATOM 99 CD2 TYR A 8 -3.496 1.014 -3.826 1.00 0.00 C ATOM 100 CE1 TYR A 8 -4.297 -0.063 -1.358 1.00 0.00 C ATOM 101 CE2 TYR A 8 -2.969 -0.214 -3.389 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.387 -0.764 -2.165 1.00 0.00 C ATOM 103 OH TYR A 8 -2.915 -1.976 -1.754 1.00 0.00 O ATOM 0 H TYR A 8 -4.964 3.796 -1.149 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.351 4.295 -3.535 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.092 3.034 -3.179 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.088 2.971 -4.614 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.529 1.696 -1.173 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.174 1.436 -4.767 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.590 -0.467 -0.400 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.242 -0.735 -3.994 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.192 -2.264 -2.349 1.00 0.00 H new ATOM 194 N CYS A 15 1.962 3.351 3.318 1.00 0.00 N ATOM 195 CA CYS A 15 1.852 1.937 3.003 1.00 0.00 C ATOM 196 C CYS A 15 3.146 1.486 2.319 1.00 0.00 C ATOM 197 O CYS A 15 3.718 2.258 1.550 1.00 0.00 O ATOM 198 CB CYS A 15 0.659 1.706 2.068 1.00 0.00 C ATOM 199 SG CYS A 15 -0.967 1.583 2.861 1.00 0.00 S ATOM 0 HA CYS A 15 1.697 1.363 3.916 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.627 2.521 1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.836 0.789 1.506 1.00 0.00 H new ATOM 204 N PRO A 16 3.618 0.254 2.576 1.00 0.00 N ATOM 205 CA PRO A 16 4.819 -0.288 1.959 1.00 0.00 C ATOM 206 C PRO A 16 4.601 -0.600 0.475 1.00 0.00 C ATOM 207 O PRO A 16 3.469 -0.680 0.002 1.00 0.00 O ATOM 208 CB PRO A 16 5.144 -1.554 2.757 1.00 0.00 C ATOM 209 CG PRO A 16 3.769 -2.020 3.234 1.00 0.00 C ATOM 210 CD PRO A 16 3.057 -0.701 3.518 1.00 0.00 C ATOM 0 HA PRO A 16 5.641 0.428 1.985 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.633 -2.307 2.139 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.812 -1.344 3.593 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.252 -2.605 2.474 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.838 -2.645 4.125 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.980 -0.799 3.383 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.221 -0.380 4.547 1.00 0.00 H new ATOM 218 N ASP A 17 5.714 -0.778 -0.247 1.00 0.00 N ATOM 219 CA ASP A 17 5.768 -1.031 -1.683 1.00 0.00 C ATOM 220 C ASP A 17 4.839 -2.168 -2.120 1.00 0.00 C ATOM 221 O ASP A 17 4.143 -2.041 -3.126 1.00 0.00 O ATOM 222 CB ASP A 17 7.219 -1.336 -2.070 1.00 0.00 C ATOM 223 CG ASP A 17 7.358 -1.640 -3.559 1.00 0.00 C ATOM 224 OD1 ASP A 17 7.389 -0.663 -4.338 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.430 -2.844 -3.888 1.00 0.00 O ATOM 0 H ASP A 17 6.641 -0.747 0.178 1.00 0.00 H new ATOM 0 HA ASP A 17 5.416 -0.139 -2.201 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.850 -0.485 -1.813 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.578 -2.186 -1.491 1.00 0.00 H new ATOM 230 N VAL A 18 4.842 -3.274 -1.364 1.00 0.00 N ATOM 231 CA VAL A 18 4.081 -4.483 -1.655 1.00 0.00 C ATOM 232 C VAL A 18 2.585 -4.213 -1.856 1.00 0.00 C ATOM 233 O VAL A 18 1.947 -4.912 -2.641 1.00 0.00 O ATOM 234 CB VAL A 18 4.355 -5.544 -0.572 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.864 -5.118 0.817 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.737 -6.898 -0.942 1.00 0.00 C ATOM 0 H VAL A 18 5.393 -3.348 -0.509 1.00 0.00 H new ATOM 0 HA VAL A 18 4.423 -4.876 -2.612 1.00 0.00 H new ATOM 0 HB VAL A 18 5.439 -5.645 -0.526 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.084 -5.905 1.538 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.370 -4.200 1.116 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.788 -4.946 0.786 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.950 -7.622 -0.156 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.658 -6.788 -1.051 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.163 -7.248 -1.882 1.00 0.00 H new ATOM 246 N CYS A 19 2.024 -3.204 -1.176 1.00 0.00 N ATOM 247 CA CYS A 19 0.630 -2.807 -1.343 1.00 0.00 C ATOM 248 C CYS A 19 0.330 -2.441 -2.796 1.00 0.00 C ATOM 249 O CYS A 19 -0.713 -2.820 -3.325 1.00 0.00 O ATOM 250 CB CYS A 19 0.315 -1.615 -0.435 1.00 0.00 C ATOM 251 SG CYS A 19 0.389 -1.972 1.335 1.00 0.00 S ATOM 0 H CYS A 19 2.531 -2.641 -0.493 1.00 0.00 H new ATOM 0 HA CYS A 19 0.002 -3.654 -1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.015 -0.810 -0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.682 -1.246 -0.676 1.00 0.00 H new ATOM 256 N TYR A 20 1.244 -1.702 -3.432 1.00 0.00 N ATOM 257 CA TYR A 20 1.052 -1.137 -4.757 1.00 0.00 C ATOM 258 C TYR A 20 1.520 -2.119 -5.830 1.00 0.00 C ATOM 259 O TYR A 20 0.796 -2.371 -6.791 1.00 0.00 O ATOM 260 CB TYR A 20 1.813 0.189 -4.850 1.00 0.00 C ATOM 261 CG TYR A 20 1.481 1.171 -3.741 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.233 1.821 -3.724 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.411 1.420 -2.713 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.060 2.758 -2.719 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.120 2.360 -1.711 1.00 0.00 C ATOM 266 CZ TYR A 20 0.893 3.046 -1.726 1.00 0.00 C ATOM 267 OH TYR A 20 0.628 3.989 -0.777 1.00 0.00 O ATOM 0 H TYR A 20 2.153 -1.480 -3.026 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.008 -0.949 -4.926 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.883 -0.016 -4.831 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.595 0.655 -5.811 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.501 1.599 -4.485 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.350 0.887 -2.695 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.018 3.257 -2.709 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.839 2.556 -0.929 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.227 4.424 -0.978 1.00 0.00 H new ATOM 277 N VAL A 21 2.729 -2.668 -5.665 1.00 0.00 N ATOM 278 CA VAL A 21 3.332 -3.588 -6.620 1.00 0.00 C ATOM 279 C VAL A 21 2.615 -4.941 -6.586 1.00 0.00 C ATOM 280 O VAL A 21 2.295 -5.498 -7.634 1.00 0.00 O ATOM 281 CB VAL A 21 4.841 -3.712 -6.341 1.00 0.00 C ATOM 282 CG1 VAL A 21 5.502 -4.739 -7.271 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.524 -2.354 -6.553 1.00 0.00 C ATOM 0 H VAL A 21 3.318 -2.480 -4.854 1.00 0.00 H new ATOM 0 HA VAL A 21 3.217 -3.197 -7.631 1.00 0.00 H new ATOM 0 HB VAL A 21 4.958 -4.043 -5.309 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.567 -4.801 -7.046 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.042 -5.716 -7.120 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.367 -4.431 -8.308 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.591 -2.449 -6.354 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.374 -2.028 -7.582 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.092 -1.619 -5.873 1.00 0.00 H new