USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 83 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 173 CYS SG : rot 180:sc= -3.62! USER MOD Single : A 174 SER OG : rot 180:sc= 0 USER MOD Single : A 175 THR OG1 : rot 180:sc= 0 USER MOD Single : A 179 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.612 -0.062 1.298 1.00 0.00 N ATOM 32 CA CYS A 173 -1.656 0.707 0.568 1.00 0.00 C ATOM 33 C CYS A 173 -3.092 0.740 1.196 1.00 0.00 C ATOM 34 O CYS A 173 -3.755 1.780 1.128 1.00 0.00 O ATOM 35 CB CYS A 173 -1.561 0.271 -0.900 1.00 0.00 C ATOM 36 SG CYS A 173 -0.678 1.476 -1.897 1.00 0.00 S ATOM 0 HA CYS A 173 -1.448 1.773 0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.055 -0.692 -0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.564 0.130 -1.303 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.622 1.063 -3.128 1.00 0.00 H new ATOM 41 N SER A 174 -3.545 -0.351 1.842 1.00 0.00 N ATOM 42 CA SER A 174 -4.776 -0.339 2.698 1.00 0.00 C ATOM 43 C SER A 174 -4.835 0.721 3.852 1.00 0.00 C ATOM 44 O SER A 174 -5.909 1.182 4.235 1.00 0.00 O ATOM 45 CB SER A 174 -4.989 -1.768 3.250 1.00 0.00 C ATOM 46 OG SER A 174 -3.933 -2.185 4.122 1.00 0.00 O ATOM 0 H SER A 174 -3.085 -1.260 1.796 1.00 0.00 H new ATOM 0 HA SER A 174 -5.586 -0.018 2.043 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.936 -1.808 3.788 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.065 -2.467 2.417 1.00 0.00 H new ATOM 0 HG SER A 174 -4.115 -3.092 4.445 1.00 0.00 H new ATOM 52 N THR A 175 -3.664 1.076 4.384 1.00 0.00 N ATOM 53 CA THR A 175 -3.487 2.103 5.451 1.00 0.00 C ATOM 54 C THR A 175 -3.134 3.537 4.913 1.00 0.00 C ATOM 55 O THR A 175 -3.392 4.524 5.604 1.00 0.00 O ATOM 56 CB THR A 175 -2.474 1.567 6.508 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.134 1.580 6.019 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.781 0.134 6.996 1.00 0.00 C ATOM 0 H THR A 175 -2.783 0.656 4.088 1.00 0.00 H new ATOM 0 HA THR A 175 -4.451 2.256 5.936 1.00 0.00 H new ATOM 0 HB THR A 175 -2.582 2.252 7.349 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.530 1.239 6.711 1.00 0.00 H new ATOM 0 HG21 THR A 175 -2.033 -0.169 7.729 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.770 0.110 7.455 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.757 -0.552 6.149 1.00 0.00 H new ATOM 66 N CYS A 176 -2.541 3.673 3.703 1.00 0.00 N ATOM 67 CA CYS A 176 -2.368 4.974 3.015 1.00 0.00 C ATOM 68 C CYS A 176 -3.744 5.583 2.566 1.00 0.00 C ATOM 69 O CYS A 176 -3.975 6.780 2.736 1.00 0.00 O ATOM 70 CB CYS A 176 -1.397 4.646 1.867 1.00 0.00 C ATOM 71 SG CYS A 176 0.171 4.036 2.520 1.00 0.00 S ATOM 0 H CYS A 176 -2.169 2.883 3.176 1.00 0.00 H new ATOM 0 HA CYS A 176 -1.963 5.761 3.650 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.840 3.897 1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.224 5.537 1.263 1.00 0.00 H new ATOM 76 N GLU A 177 -4.633 4.743 1.992 1.00 0.00 N ATOM 77 CA GLU A 177 -6.066 5.037 1.717 1.00 0.00 C ATOM 78 C GLU A 177 -6.467 6.380 1.046 1.00 0.00 C ATOM 79 O GLU A 177 -7.420 7.070 1.420 1.00 0.00 O ATOM 80 CB GLU A 177 -6.889 4.660 2.979 1.00 0.00 C ATOM 81 CG GLU A 177 -6.750 5.537 4.254 1.00 0.00 C ATOM 82 CD GLU A 177 -7.565 5.026 5.436 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.117 4.306 6.322 1.00 0.00 O ATOM 84 OE2 GLU A 177 -8.856 5.454 5.400 1.00 0.00 O ATOM 0 H GLU A 177 -4.367 3.804 1.694 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.328 4.402 0.870 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -7.942 4.653 2.696 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -6.626 3.638 3.251 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -5.699 5.583 4.540 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.062 6.555 4.021 1.00 0.00 H new ATOM 92 N GLY A 178 -5.735 6.675 -0.023 1.00 0.00 N ATOM 93 CA GLY A 178 -5.873 7.948 -0.754 1.00 0.00 C ATOM 94 C GLY A 178 -4.740 8.984 -0.590 1.00 0.00 C ATOM 95 O GLY A 178 -4.769 10.010 -1.271 1.00 0.00 O ATOM 0 H GLY A 178 -5.031 6.048 -0.412 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.970 7.719 -1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.807 8.417 -0.442 1.00 0.00 H new ATOM 99 N ASN A 179 -3.731 8.734 0.269 1.00 0.00 N ATOM 100 CA ASN A 179 -2.547 9.608 0.386 1.00 0.00 C ATOM 101 C ASN A 179 -1.561 9.116 -0.662 1.00 0.00 C ATOM 102 O ASN A 179 -0.902 8.080 -0.519 1.00 0.00 O ATOM 103 CB ASN A 179 -1.896 9.456 1.776 1.00 0.00 C ATOM 104 CG ASN A 179 -0.988 10.615 2.154 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.173 10.676 1.771 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.492 11.575 2.877 1.00 0.00 N ATOM 0 H ASN A 179 -3.713 7.929 0.895 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.824 10.653 0.249 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.681 9.361 2.527 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.319 8.531 1.798 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.919 12.381 3.126 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.460 11.520 3.194 1.00 0.00 H new ATOM 113 N LEU A 180 -1.449 9.887 -1.720 1.00 0.00 N ATOM 114 CA LEU A 180 -0.661 9.450 -2.868 1.00 0.00 C ATOM 115 C LEU A 180 0.876 9.230 -2.696 1.00 0.00 C ATOM 116 O LEU A 180 1.481 8.430 -3.405 1.00 0.00 O ATOM 117 CB LEU A 180 -1.086 10.424 -3.978 1.00 0.00 C ATOM 118 CG LEU A 180 -2.277 10.009 -4.848 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.768 11.172 -5.723 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.991 8.784 -5.735 1.00 0.00 C ATOM 0 H LEU A 180 -1.882 10.805 -1.817 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.881 8.407 -3.097 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.322 11.383 -3.516 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.229 10.587 -4.632 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.060 9.726 -4.144 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.613 10.842 -6.327 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -3.079 12.000 -5.086 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.961 11.501 -6.378 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.877 8.546 -6.324 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.160 9.005 -6.404 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.734 7.932 -5.106 1.00 0.00 H new ATOM 132 N ALA A 181 1.455 9.913 -1.713 1.00 0.00 N ATOM 133 CA ALA A 181 2.823 9.646 -1.222 1.00 0.00 C ATOM 134 C ALA A 181 2.935 8.284 -0.450 1.00 0.00 C ATOM 135 O ALA A 181 3.777 7.462 -0.800 1.00 0.00 O ATOM 136 CB ALA A 181 3.237 10.853 -0.375 1.00 0.00 C ATOM 0 H ALA A 181 0.991 10.678 -1.223 1.00 0.00 H new ATOM 0 HA ALA A 181 3.510 9.527 -2.060 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.245 10.699 0.010 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.217 11.753 -0.990 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.544 10.967 0.458 1.00 0.00 H new ATOM 142 N CYS A 182 2.067 8.022 0.553 1.00 0.00 N ATOM 143 CA CYS A 182 1.970 6.702 1.250 1.00 0.00 C ATOM 144 C CYS A 182 1.714 5.485 0.309 1.00 0.00 C ATOM 145 O CYS A 182 2.417 4.471 0.336 1.00 0.00 O ATOM 146 CB CYS A 182 0.964 6.930 2.374 1.00 0.00 C ATOM 147 SG CYS A 182 0.939 5.560 3.538 1.00 0.00 S ATOM 0 H CYS A 182 1.409 8.716 0.909 1.00 0.00 H new ATOM 0 HA CYS A 182 2.925 6.385 1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.212 7.851 2.902 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.031 7.064 1.949 1.00 0.00 H new ATOM 152 N LEU A 183 0.713 5.655 -0.546 1.00 0.00 N ATOM 153 CA LEU A 183 0.380 4.749 -1.658 1.00 0.00 C ATOM 154 C LEU A 183 1.518 4.492 -2.714 1.00 0.00 C ATOM 155 O LEU A 183 1.599 3.400 -3.275 1.00 0.00 O ATOM 156 CB LEU A 183 -0.819 5.485 -2.294 1.00 0.00 C ATOM 157 CG LEU A 183 -2.205 5.445 -1.644 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.181 6.248 -2.523 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.768 4.019 -1.522 1.00 0.00 C ATOM 0 H LEU A 183 0.083 6.455 -0.489 1.00 0.00 H new ATOM 0 HA LEU A 183 0.192 3.737 -1.301 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.538 6.535 -2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.930 5.098 -3.307 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.101 5.860 -0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.174 6.230 -2.074 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.837 7.279 -2.601 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.224 5.804 -3.518 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.752 4.055 -1.054 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.854 3.576 -2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.098 3.414 -0.911 1.00 0.00 H new ATOM 171 N SER A 184 2.357 5.502 -2.999 1.00 0.00 N ATOM 172 CA SER A 184 3.581 5.334 -3.846 1.00 0.00 C ATOM 173 C SER A 184 4.743 4.515 -3.174 1.00 0.00 C ATOM 174 O SER A 184 5.511 3.865 -3.885 1.00 0.00 O ATOM 175 CB SER A 184 4.068 6.721 -4.322 1.00 0.00 C ATOM 176 OG SER A 184 5.163 6.594 -5.233 1.00 0.00 O ATOM 0 H SER A 184 2.221 6.454 -2.659 1.00 0.00 H new ATOM 0 HA SER A 184 3.285 4.724 -4.700 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.248 7.252 -4.805 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.373 7.318 -3.463 1.00 0.00 H new ATOM 0 HG SER A 184 5.453 7.484 -5.522 1.00 0.00 H new ATOM 182 N LEU A 185 4.912 4.588 -1.841 1.00 0.00 N ATOM 183 CA LEU A 185 5.866 3.710 -1.082 1.00 0.00 C ATOM 184 C LEU A 185 5.431 2.229 -0.881 1.00 0.00 C ATOM 185 O LEU A 185 6.272 1.353 -0.648 1.00 0.00 O ATOM 186 CB LEU A 185 6.176 4.345 0.307 1.00 0.00 C ATOM 187 CG LEU A 185 6.563 5.839 0.373 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.706 6.305 1.828 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.851 6.157 -0.404 1.00 0.00 C ATOM 0 H LEU A 185 4.403 5.246 -1.250 1.00 0.00 H new ATOM 0 HA LEU A 185 6.750 3.660 -1.718 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.298 4.203 0.938 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.988 3.774 0.757 1.00 0.00 H new ATOM 0 HG LEU A 185 5.750 6.385 -0.105 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.979 7.360 1.847 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.759 6.166 2.349 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.482 5.721 2.323 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.072 7.221 -0.321 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.678 5.581 0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.717 5.895 -1.453 1.00 0.00 H new