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 17:sc= 0.824 USER MOD Single : A 20 TYR OH : rot -21:sc= 0.46 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -3.535 -3.209 2.006 1.00 0.00 N ATOM 33 CA CYS A 3 -3.598 -1.858 2.545 1.00 0.00 C ATOM 34 C CYS A 3 -5.039 -1.343 2.484 1.00 0.00 C ATOM 35 O CYS A 3 -5.819 -1.818 1.659 1.00 0.00 O ATOM 36 CB CYS A 3 -2.695 -0.941 1.711 1.00 0.00 C ATOM 37 SG CYS A 3 -0.932 -0.959 2.126 1.00 0.00 S ATOM 0 HA CYS A 3 -3.262 -1.865 3.582 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.803 -1.217 0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.060 0.081 1.811 1.00 0.00 H new ATOM 42 N PRO A 4 -5.403 -0.364 3.330 1.00 0.00 N ATOM 43 CA PRO A 4 -6.690 0.309 3.266 1.00 0.00 C ATOM 44 C PRO A 4 -6.763 1.221 2.038 1.00 0.00 C ATOM 45 O PRO A 4 -5.740 1.568 1.448 1.00 0.00 O ATOM 46 CB PRO A 4 -6.784 1.119 4.563 1.00 0.00 C ATOM 47 CG PRO A 4 -5.324 1.459 4.854 1.00 0.00 C ATOM 48 CD PRO A 4 -4.594 0.193 4.405 1.00 0.00 C ATOM 0 HA PRO A 4 -7.517 -0.395 3.172 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.391 2.016 4.437 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.233 0.540 5.370 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.993 2.337 4.299 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.159 1.669 5.911 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.586 0.423 4.059 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.494 -0.515 5.228 1.00 0.00 H new ATOM 56 N ALA A 5 -7.990 1.611 1.670 1.00 0.00 N ATOM 57 CA ALA A 5 -8.289 2.445 0.511 1.00 0.00 C ATOM 58 C ALA A 5 -7.467 3.737 0.483 1.00 0.00 C ATOM 59 O ALA A 5 -7.051 4.168 -0.589 1.00 0.00 O ATOM 60 CB ALA A 5 -9.785 2.767 0.494 1.00 0.00 C ATOM 0 H ALA A 5 -8.825 1.343 2.191 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.014 1.883 -0.381 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.013 3.390 -0.371 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.356 1.840 0.434 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.053 3.300 1.406 1.00 0.00 H new ATOM 66 N VAL A 6 -7.237 4.342 1.657 1.00 0.00 N ATOM 67 CA VAL A 6 -6.514 5.598 1.832 1.00 0.00 C ATOM 68 C VAL A 6 -5.153 5.578 1.125 1.00 0.00 C ATOM 69 O VAL A 6 -4.757 6.576 0.526 1.00 0.00 O ATOM 70 CB VAL A 6 -6.363 5.900 3.336 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.588 7.204 3.569 1.00 0.00 C ATOM 72 CG2 VAL A 6 -7.732 6.026 4.019 1.00 0.00 C ATOM 0 H VAL A 6 -7.564 3.951 2.540 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.092 6.397 1.367 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.812 5.064 3.767 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.499 7.388 4.640 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.593 7.119 3.131 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.121 8.032 3.102 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.592 6.239 5.079 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.296 6.837 3.557 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.282 5.092 3.906 1.00 0.00 H new ATOM 82 N CYS A 7 -4.439 4.448 1.194 1.00 0.00 N ATOM 83 CA CYS A 7 -3.126 4.286 0.582 1.00 0.00 C ATOM 84 C CYS A 7 -3.170 4.502 -0.932 1.00 0.00 C ATOM 85 O CYS A 7 -2.235 5.062 -1.500 1.00 0.00 O ATOM 86 CB CYS A 7 -2.574 2.900 0.920 1.00 0.00 C ATOM 87 SG CYS A 7 -2.196 2.660 2.674 1.00 0.00 S ATOM 0 H CYS A 7 -4.765 3.614 1.683 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.462 5.049 0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.298 2.147 0.610 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.668 2.730 0.338 1.00 0.00 H new ATOM 92 N TYR A 8 -4.253 4.064 -1.583 1.00 0.00 N ATOM 93 CA TYR A 8 -4.406 4.124 -3.028 1.00 0.00 C ATOM 94 C TYR A 8 -5.044 5.454 -3.427 1.00 0.00 C ATOM 95 O TYR A 8 -4.507 6.168 -4.272 1.00 0.00 O ATOM 96 CB TYR A 8 -5.262 2.941 -3.497 1.00 0.00 C ATOM 97 CG TYR A 8 -4.716 1.584 -3.094 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.775 0.930 -3.911 1.00 0.00 C ATOM 99 CD2 TYR A 8 -5.153 0.972 -1.905 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.298 -0.343 -3.554 1.00 0.00 C ATOM 101 CE2 TYR A 8 -4.673 -0.298 -1.547 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.750 -0.960 -2.375 1.00 0.00 C ATOM 103 OH TYR A 8 -3.299 -2.200 -2.035 1.00 0.00 O ATOM 0 H TYR A 8 -5.056 3.653 -1.107 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.429 4.059 -3.507 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.268 3.051 -3.092 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.350 2.978 -4.583 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.419 1.406 -4.813 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.860 1.480 -1.266 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.583 -0.848 -4.187 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.013 -0.766 -0.635 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.490 -2.406 -2.548 1.00 0.00 H new ATOM 194 N CYS A 15 2.628 3.998 2.485 1.00 0.00 N ATOM 195 CA CYS A 15 2.268 2.632 2.842 1.00 0.00 C ATOM 196 C CYS A 15 3.242 1.665 2.156 1.00 0.00 C ATOM 197 O CYS A 15 3.911 2.072 1.206 1.00 0.00 O ATOM 198 CB CYS A 15 0.820 2.368 2.409 1.00 0.00 C ATOM 199 SG CYS A 15 -0.396 3.605 2.941 1.00 0.00 S ATOM 0 HA CYS A 15 2.336 2.482 3.920 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.791 2.301 1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.516 1.396 2.796 1.00 0.00 H new ATOM 204 N PRO A 16 3.347 0.399 2.609 1.00 0.00 N ATOM 205 CA PRO A 16 4.250 -0.592 2.036 1.00 0.00 C ATOM 206 C PRO A 16 4.145 -0.705 0.514 1.00 0.00 C ATOM 207 O PRO A 16 3.046 -0.689 -0.037 1.00 0.00 O ATOM 208 CB PRO A 16 3.893 -1.917 2.711 1.00 0.00 C ATOM 209 CG PRO A 16 3.409 -1.465 4.085 1.00 0.00 C ATOM 210 CD PRO A 16 2.667 -0.168 3.765 1.00 0.00 C ATOM 0 HA PRO A 16 5.284 -0.299 2.216 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.119 -2.456 2.165 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.754 -2.582 2.782 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.754 -2.203 4.548 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.238 -1.299 4.773 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.617 -0.361 3.546 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.695 0.518 4.611 1.00 0.00 H new ATOM 218 N ASP A 17 5.298 -0.823 -0.154 1.00 0.00 N ATOM 219 CA ASP A 17 5.395 -0.920 -1.605 1.00 0.00 C ATOM 220 C ASP A 17 4.574 -2.090 -2.153 1.00 0.00 C ATOM 221 O ASP A 17 3.934 -1.950 -3.192 1.00 0.00 O ATOM 222 CB ASP A 17 6.866 -1.026 -2.032 1.00 0.00 C ATOM 223 CG ASP A 17 7.532 -2.310 -1.540 1.00 0.00 C ATOM 224 OD1 ASP A 17 7.865 -2.352 -0.335 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.689 -3.229 -2.372 1.00 0.00 O ATOM 0 H ASP A 17 6.204 -0.854 0.313 1.00 0.00 H new ATOM 0 HA ASP A 17 4.973 -0.010 -2.032 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.928 -0.983 -3.119 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.415 -0.166 -1.647 1.00 0.00 H new ATOM 230 N VAL A 18 4.594 -3.226 -1.442 1.00 0.00 N ATOM 231 CA VAL A 18 3.936 -4.473 -1.814 1.00 0.00 C ATOM 232 C VAL A 18 2.456 -4.250 -2.139 1.00 0.00 C ATOM 233 O VAL A 18 1.937 -4.863 -3.071 1.00 0.00 O ATOM 234 CB VAL A 18 4.123 -5.518 -0.697 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.478 -6.858 -1.080 1.00 0.00 C ATOM 236 CG2 VAL A 18 5.612 -5.770 -0.416 1.00 0.00 C ATOM 0 H VAL A 18 5.092 -3.297 -0.555 1.00 0.00 H new ATOM 0 HA VAL A 18 4.402 -4.855 -2.722 1.00 0.00 H new ATOM 0 HB VAL A 18 3.641 -5.115 0.194 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.625 -7.576 -0.274 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.411 -6.714 -1.247 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.940 -7.237 -1.992 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.712 -6.512 0.376 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.096 -6.138 -1.321 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.086 -4.839 -0.104 1.00 0.00 H new ATOM 246 N CYS A 19 1.786 -3.371 -1.381 1.00 0.00 N ATOM 247 CA CYS A 19 0.384 -3.031 -1.587 1.00 0.00 C ATOM 248 C CYS A 19 0.109 -2.546 -3.011 1.00 0.00 C ATOM 249 O CYS A 19 -0.948 -2.846 -3.562 1.00 0.00 O ATOM 250 CB CYS A 19 -0.054 -1.971 -0.577 1.00 0.00 C ATOM 251 SG CYS A 19 -0.173 -2.571 1.124 1.00 0.00 S ATOM 0 H CYS A 19 2.214 -2.874 -0.600 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.196 -3.941 -1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.652 -1.141 -0.609 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.024 -1.576 -0.880 1.00 0.00 H new ATOM 256 N TYR A 20 1.055 -1.806 -3.598 1.00 0.00 N ATOM 257 CA TYR A 20 0.940 -1.258 -4.939 1.00 0.00 C ATOM 258 C TYR A 20 1.488 -2.267 -5.949 1.00 0.00 C ATOM 259 O TYR A 20 0.813 -2.590 -6.924 1.00 0.00 O ATOM 260 CB TYR A 20 1.692 0.078 -5.008 1.00 0.00 C ATOM 261 CG TYR A 20 1.344 1.051 -3.894 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.008 1.449 -3.696 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.349 1.537 -3.038 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.317 2.333 -2.654 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.026 2.430 -2.002 1.00 0.00 C ATOM 266 CZ TYR A 20 0.694 2.840 -1.820 1.00 0.00 C ATOM 267 OH TYR A 20 0.382 3.731 -0.837 1.00 0.00 O ATOM 0 H TYR A 20 1.936 -1.571 -3.140 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.105 -1.070 -5.184 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.763 -0.120 -4.980 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.480 0.551 -5.967 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.768 1.074 -4.346 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.373 1.223 -3.178 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.345 2.623 -2.494 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.800 2.801 -1.347 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.477 4.156 -1.041 1.00 0.00 H new ATOM 277 N VAL A 21 2.705 -2.768 -5.704 1.00 0.00 N ATOM 278 CA VAL A 21 3.361 -3.777 -6.520 1.00 0.00 C ATOM 279 C VAL A 21 4.420 -4.487 -5.673 1.00 0.00 C ATOM 280 O VAL A 21 5.234 -3.843 -5.015 1.00 0.00 O ATOM 281 CB VAL A 21 3.934 -3.146 -7.806 1.00 0.00 C ATOM 282 CG1 VAL A 21 4.966 -2.041 -7.539 1.00 0.00 C ATOM 283 CG2 VAL A 21 4.550 -4.217 -8.714 1.00 0.00 C ATOM 0 H VAL A 21 3.270 -2.469 -4.909 1.00 0.00 H new ATOM 0 HA VAL A 21 2.642 -4.527 -6.850 1.00 0.00 H new ATOM 0 HB VAL A 21 3.086 -2.678 -8.307 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.326 -1.643 -8.488 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.502 -1.241 -6.962 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.804 -2.454 -6.977 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.947 -3.747 -9.614 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.356 -4.724 -8.184 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.785 -4.943 -8.991 1.00 0.00 H new