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 12:sc= 0.965 USER MOD Single : A 20 TYR OH : rot -14:sc= 0.52 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -4.053 -3.580 1.630 1.00 0.00 N ATOM 33 CA CYS A 3 -3.809 -2.337 2.346 1.00 0.00 C ATOM 34 C CYS A 3 -5.085 -1.488 2.288 1.00 0.00 C ATOM 35 O CYS A 3 -5.909 -1.699 1.398 1.00 0.00 O ATOM 36 CB CYS A 3 -2.614 -1.636 1.688 1.00 0.00 C ATOM 37 SG CYS A 3 -1.104 -2.637 1.673 1.00 0.00 S ATOM 0 HA CYS A 3 -3.568 -2.508 3.395 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.876 -1.374 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.416 -0.703 2.215 1.00 0.00 H new ATOM 42 N PRO A 4 -5.292 -0.542 3.219 1.00 0.00 N ATOM 43 CA PRO A 4 -6.508 0.256 3.262 1.00 0.00 C ATOM 44 C PRO A 4 -6.594 1.203 2.063 1.00 0.00 C ATOM 45 O PRO A 4 -5.574 1.599 1.500 1.00 0.00 O ATOM 46 CB PRO A 4 -6.461 1.014 4.591 1.00 0.00 C ATOM 47 CG PRO A 4 -4.965 1.117 4.882 1.00 0.00 C ATOM 48 CD PRO A 4 -4.421 -0.201 4.332 1.00 0.00 C ATOM 0 HA PRO A 4 -7.400 -0.367 3.201 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.924 1.997 4.510 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.988 0.477 5.379 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.515 1.978 4.387 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.767 1.223 5.949 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.387 -0.093 4.004 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.434 -0.980 5.094 1.00 0.00 H new ATOM 56 N ALA A 5 -7.830 1.555 1.685 1.00 0.00 N ATOM 57 CA ALA A 5 -8.155 2.385 0.530 1.00 0.00 C ATOM 58 C ALA A 5 -7.344 3.682 0.487 1.00 0.00 C ATOM 59 O ALA A 5 -6.938 4.110 -0.590 1.00 0.00 O ATOM 60 CB ALA A 5 -9.653 2.695 0.538 1.00 0.00 C ATOM 0 H ALA A 5 -8.659 1.255 2.199 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.891 1.824 -0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.901 3.315 -0.323 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.218 1.764 0.489 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.910 3.227 1.454 1.00 0.00 H new ATOM 66 N VAL A 6 -7.113 4.291 1.658 1.00 0.00 N ATOM 67 CA VAL A 6 -6.393 5.548 1.827 1.00 0.00 C ATOM 68 C VAL A 6 -5.036 5.536 1.112 1.00 0.00 C ATOM 69 O VAL A 6 -4.637 6.553 0.546 1.00 0.00 O ATOM 70 CB VAL A 6 -6.239 5.862 3.328 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.461 7.167 3.550 1.00 0.00 C ATOM 72 CG2 VAL A 6 -7.609 5.999 4.007 1.00 0.00 C ATOM 0 H VAL A 6 -7.437 3.902 2.543 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.978 6.341 1.360 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.689 5.029 3.766 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.370 7.359 4.619 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.467 7.077 3.112 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.993 7.993 3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.470 6.220 5.065 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.169 6.808 3.537 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.162 5.066 3.901 1.00 0.00 H new ATOM 82 N CYS A 7 -4.341 4.390 1.137 1.00 0.00 N ATOM 83 CA CYS A 7 -3.049 4.204 0.488 1.00 0.00 C ATOM 84 C CYS A 7 -3.119 4.531 -1.004 1.00 0.00 C ATOM 85 O CYS A 7 -2.216 5.164 -1.546 1.00 0.00 O ATOM 86 CB CYS A 7 -2.566 2.763 0.691 1.00 0.00 C ATOM 87 SG CYS A 7 -2.230 2.298 2.407 1.00 0.00 S ATOM 0 H CYS A 7 -4.673 3.555 1.620 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.339 4.892 0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.318 2.085 0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.658 2.615 0.107 1.00 0.00 H new ATOM 92 N TYR A 8 -4.196 4.095 -1.666 1.00 0.00 N ATOM 93 CA TYR A 8 -4.364 4.201 -3.106 1.00 0.00 C ATOM 94 C TYR A 8 -5.036 5.529 -3.453 1.00 0.00 C ATOM 95 O TYR A 8 -4.526 6.282 -4.279 1.00 0.00 O ATOM 96 CB TYR A 8 -5.191 3.010 -3.607 1.00 0.00 C ATOM 97 CG TYR A 8 -4.643 1.660 -3.184 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.664 1.015 -3.961 1.00 0.00 C ATOM 99 CD2 TYR A 8 -5.083 1.067 -1.987 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.153 -0.231 -3.559 1.00 0.00 C ATOM 101 CE2 TYR A 8 -4.566 -0.173 -1.581 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.611 -0.831 -2.373 1.00 0.00 C ATOM 103 OH TYR A 8 -3.138 -2.050 -1.985 1.00 0.00 O ATOM 0 H TYR A 8 -4.987 3.651 -1.200 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.392 4.179 -3.598 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.212 3.108 -3.238 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.240 3.046 -4.695 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.304 1.478 -4.868 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.821 1.568 -1.378 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.408 -0.728 -4.162 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.903 -0.622 -0.658 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.357 -2.286 -2.528 1.00 0.00 H new ATOM 194 N CYS A 15 2.513 4.015 2.495 1.00 0.00 N ATOM 195 CA CYS A 15 2.204 2.628 2.814 1.00 0.00 C ATOM 196 C CYS A 15 3.270 1.733 2.171 1.00 0.00 C ATOM 197 O CYS A 15 3.925 2.173 1.225 1.00 0.00 O ATOM 198 CB CYS A 15 0.808 2.284 2.282 1.00 0.00 C ATOM 199 SG CYS A 15 -0.532 3.340 2.893 1.00 0.00 S ATOM 0 HA CYS A 15 2.207 2.470 3.893 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.827 2.342 1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.582 1.250 2.543 1.00 0.00 H new ATOM 204 N PRO A 16 3.462 0.491 2.654 1.00 0.00 N ATOM 205 CA PRO A 16 4.410 -0.462 2.089 1.00 0.00 C ATOM 206 C PRO A 16 4.311 -0.593 0.567 1.00 0.00 C ATOM 207 O PRO A 16 3.220 -0.532 0.005 1.00 0.00 O ATOM 208 CB PRO A 16 4.104 -1.793 2.777 1.00 0.00 C ATOM 209 CG PRO A 16 3.620 -1.350 4.154 1.00 0.00 C ATOM 210 CD PRO A 16 2.828 -0.083 3.833 1.00 0.00 C ATOM 0 HA PRO A 16 5.432 -0.124 2.264 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.342 -2.360 2.242 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.987 -2.428 2.842 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.998 -2.108 4.629 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.450 -1.149 4.831 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.780 -0.315 3.640 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.852 0.616 4.669 1.00 0.00 H new ATOM 218 N ASP A 17 5.459 -0.777 -0.095 1.00 0.00 N ATOM 219 CA ASP A 17 5.548 -0.888 -1.546 1.00 0.00 C ATOM 220 C ASP A 17 4.654 -2.008 -2.086 1.00 0.00 C ATOM 221 O ASP A 17 4.024 -1.837 -3.126 1.00 0.00 O ATOM 222 CB ASP A 17 7.009 -1.080 -1.976 1.00 0.00 C ATOM 223 CG ASP A 17 7.598 -2.401 -1.485 1.00 0.00 C ATOM 224 OD1 ASP A 17 7.935 -2.461 -0.282 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.695 -3.328 -2.318 1.00 0.00 O ATOM 0 H ASP A 17 6.362 -0.853 0.373 1.00 0.00 H new ATOM 0 HA ASP A 17 5.182 0.043 -1.979 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.072 -1.041 -3.063 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.608 -0.254 -1.592 1.00 0.00 H new ATOM 230 N VAL A 18 4.597 -3.140 -1.370 1.00 0.00 N ATOM 231 CA VAL A 18 3.834 -4.325 -1.741 1.00 0.00 C ATOM 232 C VAL A 18 2.341 -4.031 -1.948 1.00 0.00 C ATOM 233 O VAL A 18 1.695 -4.730 -2.726 1.00 0.00 O ATOM 234 CB VAL A 18 4.087 -5.445 -0.714 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.557 -5.099 0.683 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.490 -6.780 -1.176 1.00 0.00 C ATOM 0 H VAL A 18 5.099 -3.253 -0.489 1.00 0.00 H new ATOM 0 HA VAL A 18 4.186 -4.668 -2.714 1.00 0.00 H new ATOM 0 HB VAL A 18 5.170 -5.544 -0.645 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.763 -5.924 1.365 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.049 -4.197 1.046 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.481 -4.930 0.633 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.688 -7.546 -0.426 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.413 -6.671 -1.308 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.943 -7.073 -2.123 1.00 0.00 H new ATOM 246 N CYS A 19 1.797 -3.001 -1.280 1.00 0.00 N ATOM 247 CA CYS A 19 0.425 -2.547 -1.489 1.00 0.00 C ATOM 248 C CYS A 19 0.165 -2.307 -2.976 1.00 0.00 C ATOM 249 O CYS A 19 -0.852 -2.741 -3.511 1.00 0.00 O ATOM 250 CB CYS A 19 0.166 -1.245 -0.719 1.00 0.00 C ATOM 251 SG CYS A 19 0.348 -1.326 1.080 1.00 0.00 S ATOM 0 H CYS A 19 2.304 -2.462 -0.578 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.247 -3.323 -1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.847 -0.483 -1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.846 -0.909 -0.946 1.00 0.00 H new ATOM 256 N TYR A 20 1.100 -1.611 -3.630 1.00 0.00 N ATOM 257 CA TYR A 20 1.003 -1.193 -5.017 1.00 0.00 C ATOM 258 C TYR A 20 1.590 -2.279 -5.919 1.00 0.00 C ATOM 259 O TYR A 20 0.965 -2.677 -6.900 1.00 0.00 O ATOM 260 CB TYR A 20 1.729 0.149 -5.175 1.00 0.00 C ATOM 261 CG TYR A 20 1.385 1.149 -4.083 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.069 1.634 -3.967 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.350 1.516 -3.125 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.267 2.520 -2.929 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.015 2.407 -2.091 1.00 0.00 C ATOM 266 CZ TYR A 20 0.709 2.919 -2.001 1.00 0.00 C ATOM 267 OH TYR A 20 0.386 3.805 -1.017 1.00 0.00 O ATOM 0 H TYR A 20 1.971 -1.317 -3.187 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.037 -1.054 -5.312 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.805 -0.025 -5.173 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.477 0.579 -6.145 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.684 1.325 -4.677 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.350 1.112 -3.185 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.277 2.894 -2.845 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.761 2.698 -1.366 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.472 4.230 -1.228 1.00 0.00 H new ATOM 277 N VAL A 21 2.786 -2.767 -5.567 1.00 0.00 N ATOM 278 CA VAL A 21 3.476 -3.845 -6.257 1.00 0.00 C ATOM 279 C VAL A 21 2.896 -5.175 -5.760 1.00 0.00 C ATOM 280 O VAL A 21 3.536 -5.913 -5.015 1.00 0.00 O ATOM 281 CB VAL A 21 4.998 -3.721 -6.031 1.00 0.00 C ATOM 282 CG1 VAL A 21 5.766 -4.736 -6.890 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.502 -2.317 -6.396 1.00 0.00 C ATOM 0 H VAL A 21 3.309 -2.406 -4.769 1.00 0.00 H new ATOM 0 HA VAL A 21 3.324 -3.793 -7.335 1.00 0.00 H new ATOM 0 HB VAL A 21 5.175 -3.915 -4.973 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.836 -4.628 -6.712 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.455 -5.746 -6.625 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.553 -4.556 -7.944 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.577 -2.261 -6.226 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.289 -2.116 -7.446 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.998 -1.577 -5.775 1.00 0.00 H new