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 11:sc= 0.346 USER MOD Single : A 20 TYR OH : rot 161:sc= 0.886 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -4.168 -3.705 1.806 1.00 0.00 N ATOM 33 CA CYS A 3 -3.843 -2.423 2.416 1.00 0.00 C ATOM 34 C CYS A 3 -5.098 -1.543 2.382 1.00 0.00 C ATOM 35 O CYS A 3 -5.959 -1.760 1.529 1.00 0.00 O ATOM 36 CB CYS A 3 -2.677 -1.789 1.644 1.00 0.00 C ATOM 37 SG CYS A 3 -1.187 -2.819 1.560 1.00 0.00 S ATOM 0 HA CYS A 3 -3.532 -2.540 3.454 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.007 -1.566 0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.421 -0.839 2.112 1.00 0.00 H new ATOM 42 N PRO A 4 -5.239 -0.564 3.292 1.00 0.00 N ATOM 43 CA PRO A 4 -6.423 0.279 3.367 1.00 0.00 C ATOM 44 C PRO A 4 -6.542 1.193 2.144 1.00 0.00 C ATOM 45 O PRO A 4 -5.538 1.589 1.553 1.00 0.00 O ATOM 46 CB PRO A 4 -6.280 1.075 4.667 1.00 0.00 C ATOM 47 CG PRO A 4 -4.767 1.141 4.866 1.00 0.00 C ATOM 48 CD PRO A 4 -4.312 -0.227 4.358 1.00 0.00 C ATOM 0 HA PRO A 4 -7.338 -0.314 3.368 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.719 2.069 4.582 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.775 0.578 5.501 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.317 1.956 4.299 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.501 1.296 5.912 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.286 -0.190 3.991 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.339 -0.972 5.154 1.00 0.00 H new ATOM 56 N ALA A 5 -7.789 1.514 1.777 1.00 0.00 N ATOM 57 CA ALA A 5 -8.147 2.274 0.585 1.00 0.00 C ATOM 58 C ALA A 5 -7.393 3.602 0.481 1.00 0.00 C ATOM 59 O ALA A 5 -6.937 3.961 -0.602 1.00 0.00 O ATOM 60 CB ALA A 5 -9.658 2.516 0.575 1.00 0.00 C ATOM 0 H ALA A 5 -8.603 1.239 2.327 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.855 1.684 -0.284 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.930 3.084 -0.315 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.180 1.559 0.568 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.942 3.078 1.465 1.00 0.00 H new ATOM 66 N VAL A 6 -7.269 4.323 1.603 1.00 0.00 N ATOM 67 CA VAL A 6 -6.642 5.637 1.674 1.00 0.00 C ATOM 68 C VAL A 6 -5.219 5.645 1.104 1.00 0.00 C ATOM 69 O VAL A 6 -4.806 6.639 0.511 1.00 0.00 O ATOM 70 CB VAL A 6 -6.697 6.161 3.121 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.818 5.350 4.083 1.00 0.00 C ATOM 72 CG2 VAL A 6 -6.302 7.642 3.191 1.00 0.00 C ATOM 0 H VAL A 6 -7.613 3.995 2.506 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.208 6.318 1.038 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.733 6.046 3.441 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.898 5.766 5.087 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.151 4.312 4.093 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.780 5.395 3.753 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.350 7.983 4.225 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.286 7.766 2.815 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.988 8.231 2.582 1.00 0.00 H new ATOM 82 N CYS A 7 -4.467 4.549 1.270 1.00 0.00 N ATOM 83 CA CYS A 7 -3.098 4.463 0.777 1.00 0.00 C ATOM 84 C CYS A 7 -3.022 4.498 -0.750 1.00 0.00 C ATOM 85 O CYS A 7 -2.010 4.938 -1.295 1.00 0.00 O ATOM 86 CB CYS A 7 -2.394 3.238 1.358 1.00 0.00 C ATOM 87 SG CYS A 7 -1.800 3.515 3.044 1.00 0.00 S ATOM 0 H CYS A 7 -4.792 3.708 1.746 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.569 5.351 1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.081 2.392 1.353 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.553 2.970 0.719 1.00 0.00 H new ATOM 92 N TYR A 8 -4.085 4.065 -1.437 1.00 0.00 N ATOM 93 CA TYR A 8 -4.194 4.150 -2.884 1.00 0.00 C ATOM 94 C TYR A 8 -4.830 5.495 -3.237 1.00 0.00 C ATOM 95 O TYR A 8 -4.248 6.285 -3.979 1.00 0.00 O ATOM 96 CB TYR A 8 -5.035 2.981 -3.413 1.00 0.00 C ATOM 97 CG TYR A 8 -4.530 1.608 -3.010 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.564 0.950 -3.792 1.00 0.00 C ATOM 99 CD2 TYR A 8 -5.041 0.980 -1.860 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.123 -0.336 -3.432 1.00 0.00 C ATOM 101 CE2 TYR A 8 -4.610 -0.309 -1.508 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.657 -0.972 -2.298 1.00 0.00 C ATOM 103 OH TYR A 8 -3.252 -2.233 -1.972 1.00 0.00 O ATOM 0 H TYR A 8 -4.899 3.642 -0.992 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.210 4.085 -3.349 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.059 3.096 -3.057 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.068 3.037 -4.501 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.160 1.433 -4.670 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.767 1.491 -1.246 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.373 -0.835 -4.028 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.012 -0.791 -0.629 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.474 -2.477 -2.515 1.00 0.00 H new ATOM 194 N CYS A 15 1.329 3.674 2.211 1.00 0.00 N ATOM 195 CA CYS A 15 1.628 2.374 2.798 1.00 0.00 C ATOM 196 C CYS A 15 2.865 1.805 2.079 1.00 0.00 C ATOM 197 O CYS A 15 3.271 2.361 1.057 1.00 0.00 O ATOM 198 CB CYS A 15 0.426 1.440 2.600 1.00 0.00 C ATOM 199 SG CYS A 15 -1.052 1.701 3.615 1.00 0.00 S ATOM 0 HA CYS A 15 1.826 2.466 3.866 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.125 1.505 1.554 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.768 0.419 2.770 1.00 0.00 H new ATOM 204 N PRO A 16 3.480 0.712 2.573 1.00 0.00 N ATOM 205 CA PRO A 16 4.629 0.081 1.932 1.00 0.00 C ATOM 206 C PRO A 16 4.386 -0.331 0.476 1.00 0.00 C ATOM 207 O PRO A 16 3.246 -0.453 0.029 1.00 0.00 O ATOM 208 CB PRO A 16 4.978 -1.129 2.802 1.00 0.00 C ATOM 209 CG PRO A 16 4.496 -0.699 4.185 1.00 0.00 C ATOM 210 CD PRO A 16 3.217 0.068 3.852 1.00 0.00 C ATOM 0 HA PRO A 16 5.449 0.797 1.866 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.473 -2.032 2.460 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.048 -1.339 2.793 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.302 -1.554 4.833 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.227 -0.071 4.695 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.361 -0.604 3.786 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.987 0.803 4.623 1.00 0.00 H new ATOM 218 N ASP A 17 5.486 -0.543 -0.257 1.00 0.00 N ATOM 219 CA ASP A 17 5.501 -0.787 -1.695 1.00 0.00 C ATOM 220 C ASP A 17 4.619 -1.965 -2.123 1.00 0.00 C ATOM 221 O ASP A 17 3.961 -1.885 -3.158 1.00 0.00 O ATOM 222 CB ASP A 17 6.945 -0.976 -2.181 1.00 0.00 C ATOM 223 CG ASP A 17 7.594 -2.238 -1.617 1.00 0.00 C ATOM 224 OD1 ASP A 17 7.999 -2.191 -0.435 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.669 -3.229 -2.375 1.00 0.00 O ATOM 0 H ASP A 17 6.420 -0.549 0.154 1.00 0.00 H new ATOM 0 HA ASP A 17 5.069 0.094 -2.169 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.955 -1.022 -3.270 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.538 -0.108 -1.894 1.00 0.00 H new ATOM 230 N VAL A 18 4.613 -3.049 -1.334 1.00 0.00 N ATOM 231 CA VAL A 18 3.929 -4.303 -1.638 1.00 0.00 C ATOM 232 C VAL A 18 2.444 -4.110 -1.970 1.00 0.00 C ATOM 233 O VAL A 18 1.894 -4.863 -2.771 1.00 0.00 O ATOM 234 CB VAL A 18 4.149 -5.298 -0.484 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.455 -4.862 0.814 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.686 -6.709 -0.865 1.00 0.00 C ATOM 0 H VAL A 18 5.102 -3.072 -0.439 1.00 0.00 H new ATOM 0 HA VAL A 18 4.366 -4.717 -2.546 1.00 0.00 H new ATOM 0 HB VAL A 18 5.224 -5.310 -0.301 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.644 -5.600 1.593 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.846 -3.894 1.128 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.382 -4.781 0.643 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.856 -7.386 -0.028 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.623 -6.690 -1.107 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.249 -7.055 -1.732 1.00 0.00 H new ATOM 246 N CYS A 19 1.803 -3.100 -1.366 1.00 0.00 N ATOM 247 CA CYS A 19 0.411 -2.747 -1.615 1.00 0.00 C ATOM 248 C CYS A 19 0.149 -2.557 -3.110 1.00 0.00 C ATOM 249 O CYS A 19 -0.834 -3.065 -3.644 1.00 0.00 O ATOM 250 CB CYS A 19 0.076 -1.455 -0.863 1.00 0.00 C ATOM 251 SG CYS A 19 0.273 -1.533 0.932 1.00 0.00 S ATOM 0 H CYS A 19 2.253 -2.497 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.223 -3.560 -1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.710 -0.656 -1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.955 -1.180 -1.087 1.00 0.00 H new ATOM 256 N TYR A 20 1.041 -1.816 -3.773 1.00 0.00 N ATOM 257 CA TYR A 20 0.922 -1.420 -5.168 1.00 0.00 C ATOM 258 C TYR A 20 1.611 -2.469 -6.040 1.00 0.00 C ATOM 259 O TYR A 20 1.044 -2.932 -7.028 1.00 0.00 O ATOM 260 CB TYR A 20 1.524 -0.016 -5.356 1.00 0.00 C ATOM 261 CG TYR A 20 1.392 0.857 -4.119 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.133 1.335 -3.715 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.526 1.126 -3.333 1.00 0.00 C ATOM 264 CE1 TYR A 20 0.009 2.091 -2.536 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.404 1.879 -2.155 1.00 0.00 C ATOM 266 CZ TYR A 20 1.143 2.342 -1.743 1.00 0.00 C ATOM 267 OH TYR A 20 1.024 3.035 -0.576 1.00 0.00 O ATOM 0 H TYR A 20 1.892 -1.466 -3.333 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.124 -1.367 -5.469 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.578 -0.111 -5.616 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.031 0.475 -6.195 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.741 1.121 -4.312 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.493 0.752 -3.636 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.955 2.478 -2.240 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.280 2.103 -1.565 1.00 0.00 H new ATOM 0 HH TYR A 20 1.806 2.861 -0.011 1.00 0.00 H new ATOM 277 N VAL A 21 2.833 -2.852 -5.650 1.00 0.00 N ATOM 278 CA VAL A 21 3.627 -3.885 -6.295 1.00 0.00 C ATOM 279 C VAL A 21 3.141 -5.245 -5.781 1.00 0.00 C ATOM 280 O VAL A 21 3.814 -5.911 -4.997 1.00 0.00 O ATOM 281 CB VAL A 21 5.126 -3.635 -6.026 1.00 0.00 C ATOM 282 CG1 VAL A 21 6.000 -4.600 -6.842 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.529 -2.201 -6.401 1.00 0.00 C ATOM 0 H VAL A 21 3.305 -2.432 -4.849 1.00 0.00 H new ATOM 0 HA VAL A 21 3.504 -3.868 -7.378 1.00 0.00 H new ATOM 0 HB VAL A 21 5.283 -3.796 -4.960 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.052 -4.403 -6.634 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.762 -5.628 -6.567 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.807 -4.455 -7.905 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.591 -2.057 -6.200 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.335 -2.034 -7.460 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.948 -1.493 -5.809 1.00 0.00 H new