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 143:sc= 1.02 USER MOD Single : A 20 TYR OH : rot 141:sc= 0.8 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -4.211 -3.591 1.094 1.00 0.00 N ATOM 33 CA CYS A 3 -4.008 -2.521 2.061 1.00 0.00 C ATOM 34 C CYS A 3 -5.247 -1.613 2.075 1.00 0.00 C ATOM 35 O CYS A 3 -6.070 -1.707 1.163 1.00 0.00 O ATOM 36 CB CYS A 3 -2.749 -1.744 1.667 1.00 0.00 C ATOM 37 SG CYS A 3 -1.217 -2.702 1.762 1.00 0.00 S ATOM 0 HA CYS A 3 -3.872 -2.922 3.065 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.869 -1.374 0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.658 -0.872 2.314 1.00 0.00 H new ATOM 42 N PRO A 4 -5.412 -0.735 3.083 1.00 0.00 N ATOM 43 CA PRO A 4 -6.542 0.184 3.171 1.00 0.00 C ATOM 44 C PRO A 4 -6.690 1.101 1.954 1.00 0.00 C ATOM 45 O PRO A 4 -5.723 1.362 1.240 1.00 0.00 O ATOM 46 CB PRO A 4 -6.305 1.013 4.436 1.00 0.00 C ATOM 47 CG PRO A 4 -5.478 0.078 5.311 1.00 0.00 C ATOM 48 CD PRO A 4 -4.597 -0.632 4.286 1.00 0.00 C ATOM 0 HA PRO A 4 -7.471 -0.386 3.203 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.772 1.938 4.218 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.243 1.292 4.917 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.887 0.625 6.046 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.105 -0.622 5.863 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.684 -0.069 4.095 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.295 -1.617 4.642 1.00 0.00 H new ATOM 56 N ALA A 5 -7.913 1.603 1.744 1.00 0.00 N ATOM 57 CA ALA A 5 -8.256 2.533 0.674 1.00 0.00 C ATOM 58 C ALA A 5 -7.363 3.778 0.689 1.00 0.00 C ATOM 59 O ALA A 5 -6.978 4.271 -0.370 1.00 0.00 O ATOM 60 CB ALA A 5 -9.729 2.929 0.797 1.00 0.00 C ATOM 0 H ALA A 5 -8.710 1.363 2.333 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.089 2.031 -0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.987 3.624 -0.002 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.353 2.039 0.719 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.898 3.407 1.762 1.00 0.00 H new ATOM 66 N VAL A 6 -7.037 4.261 1.896 1.00 0.00 N ATOM 67 CA VAL A 6 -6.176 5.410 2.161 1.00 0.00 C ATOM 68 C VAL A 6 -4.873 5.344 1.354 1.00 0.00 C ATOM 69 O VAL A 6 -4.371 6.375 0.916 1.00 0.00 O ATOM 70 CB VAL A 6 -5.892 5.500 3.674 1.00 0.00 C ATOM 71 CG1 VAL A 6 -4.952 6.669 4.003 1.00 0.00 C ATOM 72 CG2 VAL A 6 -7.193 5.693 4.469 1.00 0.00 C ATOM 0 H VAL A 6 -7.387 3.835 2.754 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.695 6.313 1.841 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.417 4.561 3.957 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.774 6.702 5.078 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.004 6.531 3.482 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.409 7.605 3.682 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.964 5.753 5.533 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.681 6.614 4.150 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.858 4.849 4.289 1.00 0.00 H new ATOM 82 N CYS A 7 -4.328 4.136 1.164 1.00 0.00 N ATOM 83 CA CYS A 7 -3.075 3.919 0.457 1.00 0.00 C ATOM 84 C CYS A 7 -3.154 4.302 -1.021 1.00 0.00 C ATOM 85 O CYS A 7 -2.140 4.707 -1.584 1.00 0.00 O ATOM 86 CB CYS A 7 -2.651 2.455 0.605 1.00 0.00 C ATOM 87 SG CYS A 7 -2.350 1.938 2.311 1.00 0.00 S ATOM 0 H CYS A 7 -4.756 3.275 1.504 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.328 4.572 0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.426 1.819 0.176 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.745 2.290 0.022 1.00 0.00 H new ATOM 92 N TYR A 8 -4.332 4.153 -1.643 1.00 0.00 N ATOM 93 CA TYR A 8 -4.530 4.313 -3.080 1.00 0.00 C ATOM 94 C TYR A 8 -5.150 5.673 -3.405 1.00 0.00 C ATOM 95 O TYR A 8 -4.704 6.348 -4.331 1.00 0.00 O ATOM 96 CB TYR A 8 -5.430 3.188 -3.611 1.00 0.00 C ATOM 97 CG TYR A 8 -5.199 1.823 -2.989 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.926 1.223 -3.024 1.00 0.00 C ATOM 99 CD2 TYR A 8 -6.262 1.167 -2.343 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.717 -0.023 -2.406 1.00 0.00 C ATOM 101 CE2 TYR A 8 -6.054 -0.075 -1.726 1.00 0.00 C ATOM 102 CZ TYR A 8 -4.787 -0.680 -1.775 1.00 0.00 C ATOM 103 OH TYR A 8 -4.603 -1.905 -1.210 1.00 0.00 O ATOM 0 H TYR A 8 -5.189 3.913 -1.145 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.556 4.260 -3.565 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.470 3.471 -3.450 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.285 3.107 -4.688 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.109 1.720 -3.526 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.242 1.621 -2.322 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.736 -0.474 -2.416 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.868 -0.566 -1.213 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.132 -1.969 -0.388 1.00 0.00 H new ATOM 194 N CYS A 15 1.997 4.080 1.697 1.00 0.00 N ATOM 195 CA CYS A 15 2.033 2.780 2.355 1.00 0.00 C ATOM 196 C CYS A 15 3.156 1.936 1.735 1.00 0.00 C ATOM 197 O CYS A 15 3.699 2.330 0.703 1.00 0.00 O ATOM 198 CB CYS A 15 0.665 2.113 2.185 1.00 0.00 C ATOM 199 SG CYS A 15 -0.725 3.052 2.862 1.00 0.00 S ATOM 0 HA CYS A 15 2.239 2.883 3.420 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.488 1.944 1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.692 1.134 2.664 1.00 0.00 H new ATOM 204 N PRO A 16 3.538 0.791 2.332 1.00 0.00 N ATOM 205 CA PRO A 16 4.604 -0.057 1.813 1.00 0.00 C ATOM 206 C PRO A 16 4.395 -0.470 0.355 1.00 0.00 C ATOM 207 O PRO A 16 3.261 -0.568 -0.113 1.00 0.00 O ATOM 208 CB PRO A 16 4.646 -1.280 2.732 1.00 0.00 C ATOM 209 CG PRO A 16 4.149 -0.715 4.060 1.00 0.00 C ATOM 210 CD PRO A 16 3.073 0.271 3.609 1.00 0.00 C ATOM 0 HA PRO A 16 5.547 0.490 1.809 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.005 -2.083 2.368 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.653 -1.689 2.817 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.743 -1.493 4.707 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.946 -0.222 4.616 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.107 -0.222 3.504 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.944 1.072 4.336 1.00 0.00 H new ATOM 218 N ASP A 17 5.504 -0.719 -0.352 1.00 0.00 N ATOM 219 CA ASP A 17 5.520 -1.116 -1.756 1.00 0.00 C ATOM 220 C ASP A 17 4.634 -2.336 -2.027 1.00 0.00 C ATOM 221 O ASP A 17 4.052 -2.436 -3.102 1.00 0.00 O ATOM 222 CB ASP A 17 6.963 -1.379 -2.208 1.00 0.00 C ATOM 223 CG ASP A 17 7.584 -2.578 -1.493 1.00 0.00 C ATOM 224 OD1 ASP A 17 8.012 -2.389 -0.333 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.614 -3.662 -2.114 1.00 0.00 O ATOM 0 H ASP A 17 6.438 -0.647 0.052 1.00 0.00 H new ATOM 0 HA ASP A 17 5.105 -0.293 -2.337 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.979 -1.552 -3.284 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.568 -0.492 -2.019 1.00 0.00 H new ATOM 230 N VAL A 18 4.529 -3.246 -1.050 1.00 0.00 N ATOM 231 CA VAL A 18 3.706 -4.448 -1.102 1.00 0.00 C ATOM 232 C VAL A 18 2.260 -4.117 -1.492 1.00 0.00 C ATOM 233 O VAL A 18 1.638 -4.873 -2.236 1.00 0.00 O ATOM 234 CB VAL A 18 3.782 -5.172 0.256 1.00 0.00 C ATOM 235 CG1 VAL A 18 2.890 -6.421 0.280 1.00 0.00 C ATOM 236 CG2 VAL A 18 5.224 -5.600 0.569 1.00 0.00 C ATOM 0 H VAL A 18 5.037 -3.156 -0.170 1.00 0.00 H new ATOM 0 HA VAL A 18 4.090 -5.114 -1.875 1.00 0.00 H new ATOM 0 HB VAL A 18 3.432 -4.465 1.008 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.969 -6.906 1.253 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.854 -6.132 0.102 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.212 -7.113 -0.498 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.251 -6.109 1.533 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.580 -6.276 -0.209 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.865 -4.719 0.605 1.00 0.00 H new ATOM 246 N CYS A 19 1.730 -2.989 -1.003 1.00 0.00 N ATOM 247 CA CYS A 19 0.376 -2.536 -1.294 1.00 0.00 C ATOM 248 C CYS A 19 0.150 -2.319 -2.790 1.00 0.00 C ATOM 249 O CYS A 19 -0.934 -2.604 -3.293 1.00 0.00 O ATOM 250 CB CYS A 19 0.094 -1.231 -0.543 1.00 0.00 C ATOM 251 SG CYS A 19 0.218 -1.333 1.259 1.00 0.00 S ATOM 0 H CYS A 19 2.243 -2.360 -0.385 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.308 -3.318 -0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.790 -0.470 -0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.908 -0.891 -0.803 1.00 0.00 H new ATOM 256 N TYR A 20 1.165 -1.795 -3.487 1.00 0.00 N ATOM 257 CA TYR A 20 1.057 -1.328 -4.860 1.00 0.00 C ATOM 258 C TYR A 20 1.568 -2.388 -5.836 1.00 0.00 C ATOM 259 O TYR A 20 0.858 -2.763 -6.767 1.00 0.00 O ATOM 260 CB TYR A 20 1.826 -0.006 -4.993 1.00 0.00 C ATOM 261 CG TYR A 20 1.500 1.023 -3.921 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.159 1.336 -3.624 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.534 1.642 -3.191 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.143 2.253 -2.605 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.229 2.582 -2.191 1.00 0.00 C ATOM 266 CZ TYR A 20 0.890 2.891 -1.898 1.00 0.00 C ATOM 267 OH TYR A 20 0.595 3.813 -0.937 1.00 0.00 O ATOM 0 H TYR A 20 2.101 -1.685 -3.097 1.00 0.00 H new ATOM 0 HA TYR A 20 0.011 -1.152 -5.112 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.895 -0.217 -4.963 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.614 0.427 -5.971 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.639 0.869 -4.182 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.564 1.394 -3.400 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.173 2.469 -2.364 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.026 3.068 -1.647 1.00 0.00 H new ATOM 0 HH TYR A 20 1.206 3.702 -0.179 1.00 0.00 H new ATOM 277 N VAL A 21 2.800 -2.858 -5.617 1.00 0.00 N ATOM 278 CA VAL A 21 3.491 -3.841 -6.441 1.00 0.00 C ATOM 279 C VAL A 21 4.048 -4.964 -5.559 1.00 0.00 C ATOM 280 O VAL A 21 5.171 -5.425 -5.750 1.00 0.00 O ATOM 281 CB VAL A 21 4.577 -3.145 -7.286 1.00 0.00 C ATOM 282 CG1 VAL A 21 3.943 -2.214 -8.327 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.570 -2.340 -6.431 1.00 0.00 C ATOM 0 H VAL A 21 3.363 -2.547 -4.825 1.00 0.00 H new ATOM 0 HA VAL A 21 2.793 -4.304 -7.139 1.00 0.00 H new ATOM 0 HB VAL A 21 5.130 -3.941 -7.784 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.728 -1.734 -8.912 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.300 -2.793 -8.990 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.350 -1.452 -7.821 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.312 -1.872 -7.078 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.033 -1.569 -5.878 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.070 -3.007 -5.729 1.00 0.00 H new