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= -0.0205 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=-1.5!) USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.488 -0.385 1.404 1.00 0.00 N ATOM 32 CA CYS A 173 -1.476 0.491 0.699 1.00 0.00 C ATOM 33 C CYS A 173 -2.906 0.599 1.351 1.00 0.00 C ATOM 34 O CYS A 173 -3.512 1.673 1.306 1.00 0.00 O ATOM 35 CB CYS A 173 -1.456 0.034 -0.769 1.00 0.00 C ATOM 36 SG CYS A 173 -0.462 1.014 -1.905 1.00 0.00 S ATOM 0 HA CYS A 173 -1.175 1.535 0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.095 -0.994 -0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.482 0.023 -1.136 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.542 0.507 -3.100 1.00 0.00 H new ATOM 41 N SER A 174 -3.403 -0.478 1.994 1.00 0.00 N ATOM 42 CA SER A 174 -4.628 -0.439 2.858 1.00 0.00 C ATOM 43 C SER A 174 -4.681 0.574 4.052 1.00 0.00 C ATOM 44 O SER A 174 -5.748 0.822 4.617 1.00 0.00 O ATOM 45 CB SER A 174 -4.883 -1.873 3.375 1.00 0.00 C ATOM 46 OG SER A 174 -3.804 -2.367 4.180 1.00 0.00 O ATOM 0 H SER A 174 -2.976 -1.403 1.937 1.00 0.00 H new ATOM 0 HA SER A 174 -5.407 -0.052 2.202 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.803 -1.887 3.959 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.034 -2.540 2.526 1.00 0.00 H new ATOM 0 HG SER A 174 -4.012 -3.275 4.484 1.00 0.00 H new ATOM 52 N THR A 175 -3.533 1.143 4.421 1.00 0.00 N ATOM 53 CA THR A 175 -3.399 2.177 5.487 1.00 0.00 C ATOM 54 C THR A 175 -3.160 3.635 4.944 1.00 0.00 C ATOM 55 O THR A 175 -3.407 4.603 5.665 1.00 0.00 O ATOM 56 CB THR A 175 -2.310 1.721 6.504 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.004 1.770 5.932 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.533 0.298 7.055 1.00 0.00 C ATOM 0 H THR A 175 -2.642 0.903 3.987 1.00 0.00 H new ATOM 0 HA THR A 175 -4.358 2.252 6.000 1.00 0.00 H new ATOM 0 HB THR A 175 -2.395 2.427 7.330 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.345 1.480 6.596 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.736 0.050 7.756 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.494 0.253 7.567 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.527 -0.416 6.232 1.00 0.00 H new ATOM 66 N CYS A 176 -2.682 3.804 3.692 1.00 0.00 N ATOM 67 CA CYS A 176 -2.536 5.114 3.019 1.00 0.00 C ATOM 68 C CYS A 176 -3.912 5.723 2.575 1.00 0.00 C ATOM 69 O CYS A 176 -4.151 6.915 2.772 1.00 0.00 O ATOM 70 CB CYS A 176 -1.536 4.787 1.887 1.00 0.00 C ATOM 71 SG CYS A 176 0.019 4.218 2.603 1.00 0.00 S ATOM 0 H CYS A 176 -2.382 3.021 3.111 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.163 5.917 3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.950 4.020 1.233 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.364 5.671 1.273 1.00 0.00 H new ATOM 76 N GLU A 177 -4.790 4.903 1.963 1.00 0.00 N ATOM 77 CA GLU A 177 -6.210 5.228 1.641 1.00 0.00 C ATOM 78 C GLU A 177 -6.521 6.564 0.901 1.00 0.00 C ATOM 79 O GLU A 177 -7.420 7.334 1.249 1.00 0.00 O ATOM 80 CB GLU A 177 -7.096 4.995 2.907 1.00 0.00 C ATOM 81 CG GLU A 177 -7.144 3.556 3.490 1.00 0.00 C ATOM 82 CD GLU A 177 -7.761 2.497 2.579 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.135 1.877 1.725 1.00 0.00 O ATOM 84 OE2 GLU A 177 -9.090 2.324 2.809 1.00 0.00 O ATOM 0 H GLU A 177 -4.529 3.963 1.666 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.476 4.525 0.851 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.745 5.665 3.692 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -8.116 5.295 2.665 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.128 3.249 3.738 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.707 3.580 4.423 1.00 0.00 H new ATOM 92 N GLY A 178 -5.778 6.771 -0.185 1.00 0.00 N ATOM 93 CA GLY A 178 -5.868 8.008 -0.985 1.00 0.00 C ATOM 94 C GLY A 178 -4.752 9.061 -0.815 1.00 0.00 C ATOM 95 O GLY A 178 -4.777 10.075 -1.514 1.00 0.00 O ATOM 0 H GLY A 178 -5.100 6.097 -0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.903 7.724 -2.037 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.819 8.488 -0.753 1.00 0.00 H new ATOM 99 N ASN A 179 -3.762 8.835 0.070 1.00 0.00 N ATOM 100 CA ASN A 179 -2.583 9.710 0.189 1.00 0.00 C ATOM 101 C ASN A 179 -1.580 9.148 -0.802 1.00 0.00 C ATOM 102 O ASN A 179 -0.969 8.092 -0.602 1.00 0.00 O ATOM 103 CB ASN A 179 -1.976 9.615 1.602 1.00 0.00 C ATOM 104 CG ASN A 179 -1.074 10.789 1.943 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.094 10.837 1.579 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.599 11.784 2.601 1.00 0.00 N ATOM 0 H ASN A 179 -3.758 8.047 0.717 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.841 10.752 0.003 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.782 9.559 2.334 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.405 8.690 1.684 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.036 12.607 2.815 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.573 11.739 2.902 1.00 0.00 H new ATOM 113 N LEU A 180 -1.405 9.880 -1.877 1.00 0.00 N ATOM 114 CA LEU A 180 -0.612 9.369 -2.984 1.00 0.00 C ATOM 115 C LEU A 180 0.914 9.122 -2.765 1.00 0.00 C ATOM 116 O LEU A 180 1.501 8.274 -3.427 1.00 0.00 O ATOM 117 CB LEU A 180 -0.990 10.290 -4.149 1.00 0.00 C ATOM 118 CG LEU A 180 -2.203 9.896 -5.002 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.590 11.023 -5.971 1.00 0.00 C ATOM 120 CD2 LEU A 180 -2.008 8.587 -5.790 1.00 0.00 C ATOM 0 H LEU A 180 -1.790 10.814 -2.014 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.856 8.323 -3.170 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.173 11.285 -3.744 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.126 10.368 -4.809 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.010 9.725 -4.290 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.452 10.715 -6.562 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.840 11.920 -5.405 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.752 11.235 -6.635 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.907 8.374 -6.369 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.158 8.691 -6.464 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.821 7.768 -5.095 1.00 0.00 H new ATOM 132 N ALA A 181 1.506 9.838 -1.812 1.00 0.00 N ATOM 133 CA ALA A 181 2.865 9.554 -1.298 1.00 0.00 C ATOM 134 C ALA A 181 2.939 8.266 -0.410 1.00 0.00 C ATOM 135 O ALA A 181 3.814 7.433 -0.629 1.00 0.00 O ATOM 136 CB ALA A 181 3.344 10.782 -0.533 1.00 0.00 C ATOM 0 H ALA A 181 1.062 10.640 -1.364 1.00 0.00 H new ATOM 0 HA ALA A 181 3.519 9.348 -2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.345 10.600 -0.142 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.367 11.642 -1.203 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.663 10.984 0.294 1.00 0.00 H new ATOM 142 N CYS A 182 2.022 8.087 0.567 1.00 0.00 N ATOM 143 CA CYS A 182 1.872 6.806 1.325 1.00 0.00 C ATOM 144 C CYS A 182 1.640 5.561 0.413 1.00 0.00 C ATOM 145 O CYS A 182 2.289 4.520 0.537 1.00 0.00 O ATOM 146 CB CYS A 182 0.816 7.097 2.382 1.00 0.00 C ATOM 147 SG CYS A 182 0.729 5.782 3.603 1.00 0.00 S ATOM 0 H CYS A 182 1.367 8.813 0.857 1.00 0.00 H new ATOM 0 HA CYS A 182 2.794 6.496 1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.045 8.041 2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.156 7.216 1.904 1.00 0.00 H new ATOM 152 N LEU A 183 0.725 5.744 -0.533 1.00 0.00 N ATOM 153 CA LEU A 183 0.457 4.818 -1.637 1.00 0.00 C ATOM 154 C LEU A 183 1.617 4.542 -2.659 1.00 0.00 C ATOM 155 O LEU A 183 1.679 3.463 -3.249 1.00 0.00 O ATOM 156 CB LEU A 183 -0.765 5.455 -2.308 1.00 0.00 C ATOM 157 CG LEU A 183 -2.144 5.333 -1.664 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.171 6.018 -2.577 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.574 3.862 -1.472 1.00 0.00 C ATOM 0 H LEU A 183 0.126 6.569 -0.556 1.00 0.00 H new ATOM 0 HA LEU A 183 0.313 3.810 -1.249 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.554 6.518 -2.422 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.838 5.036 -3.311 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.095 5.803 -0.682 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.163 5.940 -2.132 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.908 7.069 -2.696 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.172 5.532 -3.552 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.561 3.829 -1.011 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.609 3.364 -2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.856 3.354 -0.829 1.00 0.00 H new ATOM 171 N SER A 184 2.492 5.527 -2.873 1.00 0.00 N ATOM 172 CA SER A 184 3.748 5.356 -3.668 1.00 0.00 C ATOM 173 C SER A 184 4.859 4.501 -2.974 1.00 0.00 C ATOM 174 O SER A 184 5.684 3.897 -3.664 1.00 0.00 O ATOM 175 CB SER A 184 4.327 6.747 -3.974 1.00 0.00 C ATOM 176 OG SER A 184 5.413 6.662 -4.901 1.00 0.00 O ATOM 0 H SER A 184 2.366 6.471 -2.508 1.00 0.00 H new ATOM 0 HA SER A 184 3.462 4.809 -4.566 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.545 7.387 -4.383 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.670 7.213 -3.050 1.00 0.00 H new ATOM 0 HG SER A 184 5.762 7.560 -5.079 1.00 0.00 H new ATOM 182 N LEU A 185 4.936 4.528 -1.631 1.00 0.00 N ATOM 183 CA LEU A 185 5.840 3.631 -0.853 1.00 0.00 C ATOM 184 C LEU A 185 5.333 2.166 -0.864 1.00 0.00 C ATOM 185 O LEU A 185 6.117 1.240 -1.100 1.00 0.00 O ATOM 186 CB LEU A 185 6.067 4.199 0.576 1.00 0.00 C ATOM 187 CG LEU A 185 6.486 5.682 0.725 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.547 6.097 2.202 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.832 5.991 0.051 1.00 0.00 C ATOM 0 H LEU A 185 4.385 5.160 -1.051 1.00 0.00 H new ATOM 0 HA LEU A 185 6.816 3.604 -1.338 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.145 4.057 1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.831 3.589 1.057 1.00 0.00 H new ATOM 0 HG LEU A 185 5.717 6.262 0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.844 7.143 2.274 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.565 5.966 2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.275 5.476 2.725 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.074 7.045 0.188 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.613 5.378 0.500 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.765 5.770 -1.014 1.00 0.00 H new