USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -4.415 0.956 -4.559 1.00 0.00 N ATOM 11 CA CYS A 2 -3.325 0.323 -5.285 1.00 0.00 C ATOM 12 C CYS A 2 -2.514 -0.554 -4.341 1.00 0.00 C ATOM 13 O CYS A 2 -2.786 -1.744 -4.202 1.00 0.00 O ATOM 14 CB CYS A 2 -2.441 1.389 -5.936 1.00 0.00 C ATOM 15 SG CYS A 2 -2.907 3.093 -5.483 1.00 0.00 S ATOM 0 HA CYS A 2 -3.735 -0.308 -6.073 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.404 1.215 -5.649 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.494 1.282 -7.019 1.00 0.00 H new ATOM 20 N CYS A 3 -1.540 0.044 -3.670 1.00 0.00 N ATOM 21 CA CYS A 3 -0.710 -0.685 -2.716 1.00 0.00 C ATOM 22 C CYS A 3 -1.420 -0.866 -1.385 1.00 0.00 C ATOM 23 O CYS A 3 -0.870 -0.582 -0.325 1.00 0.00 O ATOM 24 CB CYS A 3 0.630 0.017 -2.504 1.00 0.00 C ATOM 25 SG CYS A 3 1.879 -0.339 -3.777 1.00 0.00 S ATOM 0 H CYS A 3 -1.304 1.031 -3.767 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.524 -1.672 -3.140 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.460 1.093 -2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.028 -0.273 -1.532 1.00 0.00 H new ATOM 30 N SER A 4 -2.639 -1.360 -1.459 1.00 0.00 N ATOM 31 CA SER A 4 -3.443 -1.616 -0.276 1.00 0.00 C ATOM 32 C SER A 4 -3.063 -2.954 0.351 1.00 0.00 C ATOM 33 O SER A 4 -3.631 -3.377 1.356 1.00 0.00 O ATOM 34 CB SER A 4 -4.919 -1.606 -0.649 1.00 0.00 C ATOM 35 OG SER A 4 -5.341 -0.301 -1.017 1.00 0.00 O ATOM 0 H SER A 4 -3.101 -1.596 -2.337 1.00 0.00 H new ATOM 0 HA SER A 4 -3.254 -0.831 0.457 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.094 -2.295 -1.475 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.513 -1.960 0.193 1.00 0.00 H new ATOM 0 HG SER A 4 -6.292 -0.319 -1.254 1.00 0.00 H new ATOM 41 N THR A 5 -2.098 -3.608 -0.263 1.00 0.00 N ATOM 42 CA THR A 5 -1.615 -4.890 0.199 1.00 0.00 C ATOM 43 C THR A 5 -0.086 -4.908 0.174 1.00 0.00 C ATOM 44 O THR A 5 0.528 -4.526 -0.823 1.00 0.00 O ATOM 45 CB THR A 5 -2.174 -6.027 -0.681 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.605 -5.939 -0.722 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.765 -7.396 -0.154 1.00 0.00 C ATOM 0 H THR A 5 -1.626 -3.263 -1.099 1.00 0.00 H new ATOM 0 HA THR A 5 -1.957 -5.046 1.222 1.00 0.00 H new ATOM 0 HB THR A 5 -1.760 -5.914 -1.683 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.961 -6.660 -1.282 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.177 -8.172 -0.799 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.678 -7.472 -0.144 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.147 -7.525 0.859 1.00 0.00 H new ATOM 55 N PRO A 6 0.544 -5.329 1.283 1.00 0.00 N ATOM 56 CA PRO A 6 2.007 -5.387 1.399 1.00 0.00 C ATOM 57 C PRO A 6 2.626 -6.395 0.431 1.00 0.00 C ATOM 58 O PRO A 6 1.936 -7.275 -0.084 1.00 0.00 O ATOM 59 CB PRO A 6 2.242 -5.829 2.853 1.00 0.00 C ATOM 60 CG PRO A 6 0.951 -5.578 3.553 1.00 0.00 C ATOM 61 CD PRO A 6 -0.118 -5.770 2.520 1.00 0.00 C ATOM 0 HA PRO A 6 2.469 -4.431 1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.519 -6.882 2.904 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.054 -5.263 3.310 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.818 -6.268 4.386 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.920 -4.570 3.966 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.439 -6.810 2.459 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -1.004 -5.175 2.739 1.00 0.00 H new ATOM 69 N PRO A 7 3.935 -6.276 0.159 1.00 0.00 N ATOM 70 CA PRO A 7 4.796 -5.257 0.737 1.00 0.00 C ATOM 71 C PRO A 7 5.014 -4.047 -0.176 1.00 0.00 C ATOM 72 O PRO A 7 5.683 -4.140 -1.203 1.00 0.00 O ATOM 73 CB PRO A 7 6.107 -6.028 0.919 1.00 0.00 C ATOM 74 CG PRO A 7 6.084 -7.128 -0.111 1.00 0.00 C ATOM 75 CD PRO A 7 4.704 -7.143 -0.732 1.00 0.00 C ATOM 0 HA PRO A 7 4.374 -4.827 1.646 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.968 -5.375 0.774 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.183 -6.437 1.926 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.845 -6.956 -0.872 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.307 -8.090 0.351 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.717 -6.763 -1.754 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.290 -8.150 -0.772 1.00 0.00 H new ATOM 83 N CYS A 8 4.465 -2.906 0.215 1.00 0.00 N ATOM 84 CA CYS A 8 4.621 -1.686 -0.552 1.00 0.00 C ATOM 85 C CYS A 8 4.940 -0.532 0.365 1.00 0.00 C ATOM 86 O CYS A 8 4.676 -0.576 1.566 1.00 0.00 O ATOM 87 CB CYS A 8 3.364 -1.370 -1.331 1.00 0.00 C ATOM 88 SG CYS A 8 3.624 -0.240 -2.744 1.00 0.00 S ATOM 0 H CYS A 8 3.906 -2.803 1.062 1.00 0.00 H new ATOM 0 HA CYS A 8 5.442 -1.835 -1.254 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.934 -2.302 -1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.633 -0.927 -0.655 1.00 0.00 H new ATOM 93 N ALA A 9 5.501 0.495 -0.225 1.00 0.00 N ATOM 94 CA ALA A 9 5.870 1.699 0.500 1.00 0.00 C ATOM 95 C ALA A 9 4.653 2.587 0.697 1.00 0.00 C ATOM 96 O ALA A 9 4.473 3.205 1.742 1.00 0.00 O ATOM 97 CB ALA A 9 6.967 2.448 -0.238 1.00 0.00 C ATOM 0 H ALA A 9 5.717 0.526 -1.221 1.00 0.00 H new ATOM 0 HA ALA A 9 6.252 1.414 1.480 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.231 3.347 0.319 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.844 1.808 -0.332 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.613 2.727 -1.231 1.00 0.00 H new ATOM 103 N VAL A 10 3.816 2.642 -0.326 1.00 0.00 N ATOM 104 CA VAL A 10 2.611 3.458 -0.278 1.00 0.00 C ATOM 105 C VAL A 10 1.423 2.620 0.168 1.00 0.00 C ATOM 106 O VAL A 10 0.492 2.389 -0.602 1.00 0.00 O ATOM 107 CB VAL A 10 2.280 4.101 -1.639 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.420 5.343 -1.449 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.549 4.434 -2.413 1.00 0.00 C ATOM 0 H VAL A 10 3.947 2.132 -1.200 1.00 0.00 H new ATOM 0 HA VAL A 10 2.805 4.256 0.438 1.00 0.00 H new ATOM 0 HB VAL A 10 1.714 3.377 -2.225 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.197 5.783 -2.421 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.489 5.069 -0.952 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.958 6.068 -0.837 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.284 4.886 -3.369 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.154 5.133 -1.836 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.118 3.521 -2.589 1.00 0.00 H new ATOM 119 N LEU A 11 1.467 2.156 1.408 1.00 0.00 N ATOM 120 CA LEU A 11 0.400 1.334 1.965 1.00 0.00 C ATOM 121 C LEU A 11 -0.947 2.055 1.885 1.00 0.00 C ATOM 122 O LEU A 11 -1.998 1.427 1.770 1.00 0.00 O ATOM 123 CB LEU A 11 0.704 0.942 3.421 1.00 0.00 C ATOM 124 CG LEU A 11 0.703 2.085 4.448 1.00 0.00 C ATOM 125 CD1 LEU A 11 0.589 1.526 5.857 1.00 0.00 C ATOM 126 CD2 LEU A 11 1.960 2.935 4.326 1.00 0.00 C ATOM 0 H LEU A 11 2.236 2.336 2.053 1.00 0.00 H new ATOM 0 HA LEU A 11 0.343 0.424 1.368 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.029 0.199 3.735 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.680 0.458 3.448 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.159 2.720 4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.589 2.346 6.575 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.339 0.962 5.951 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.435 0.868 6.057 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.931 3.736 5.065 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.838 2.313 4.499 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.012 3.366 3.326 1.00 0.00 H new ATOM 138 N TYR A 12 -0.905 3.380 1.930 1.00 0.00 N ATOM 139 CA TYR A 12 -2.116 4.181 1.852 1.00 0.00 C ATOM 140 C TYR A 12 -2.274 4.748 0.448 1.00 0.00 C ATOM 141 O TYR A 12 -2.484 5.943 0.249 1.00 0.00 O ATOM 142 CB TYR A 12 -2.090 5.299 2.901 1.00 0.00 C ATOM 143 CG TYR A 12 -3.428 5.977 3.113 1.00 0.00 C ATOM 144 CD1 TYR A 12 -4.591 5.233 3.267 1.00 0.00 C ATOM 145 CD2 TYR A 12 -3.526 7.362 3.161 1.00 0.00 C ATOM 146 CE1 TYR A 12 -5.813 5.848 3.461 1.00 0.00 C ATOM 147 CE2 TYR A 12 -4.744 7.986 3.356 1.00 0.00 C ATOM 148 CZ TYR A 12 -5.884 7.224 3.506 1.00 0.00 C ATOM 149 OH TYR A 12 -7.098 7.841 3.699 1.00 0.00 O ATOM 0 H TYR A 12 -0.045 3.921 2.020 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.976 3.546 2.065 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.750 4.885 3.850 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.358 6.049 2.600 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.539 4.155 3.235 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.635 7.961 3.044 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.708 5.254 3.577 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.803 9.064 3.391 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.973 8.813 3.706 1.00 0.00 H new ATOM 159 N CYS A 13 -2.163 3.866 -0.522 1.00 0.00 N ATOM 160 CA CYS A 13 -2.284 4.242 -1.922 1.00 0.00 C ATOM 161 C CYS A 13 -3.751 4.247 -2.340 1.00 0.00 C ATOM 162 O CYS A 13 -4.351 3.187 -2.559 1.00 0.00 O ATOM 163 CB CYS A 13 -1.481 3.280 -2.798 1.00 0.00 C ATOM 164 SG CYS A 13 -1.269 3.819 -4.527 1.00 0.00 S ATOM 0 H CYS A 13 -1.987 2.873 -0.368 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.883 5.247 -2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.496 3.140 -2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.974 2.308 -2.793 1.00 0.00 H new