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= -4! 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=-1.3!) USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.523 -0.342 1.322 1.00 0.00 N ATOM 32 CA CYS A 173 -1.546 0.520 0.657 1.00 0.00 C ATOM 33 C CYS A 173 -2.978 0.540 1.295 1.00 0.00 C ATOM 34 O CYS A 173 -3.629 1.590 1.279 1.00 0.00 O ATOM 35 CB CYS A 173 -1.496 0.208 -0.839 1.00 0.00 C ATOM 36 SG CYS A 173 -0.641 1.493 -1.740 1.00 0.00 S ATOM 0 HA CYS A 173 -1.280 1.563 0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.994 -0.746 -0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.510 0.103 -1.225 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.616 1.193 -3.005 1.00 0.00 H new ATOM 41 N SER A 174 -3.429 -0.569 1.914 1.00 0.00 N ATOM 42 CA SER A 174 -4.655 -0.587 2.775 1.00 0.00 C ATOM 43 C SER A 174 -4.714 0.365 4.020 1.00 0.00 C ATOM 44 O SER A 174 -5.737 0.435 4.706 1.00 0.00 O ATOM 45 CB SER A 174 -4.879 -2.041 3.243 1.00 0.00 C ATOM 46 OG SER A 174 -3.818 -2.522 4.077 1.00 0.00 O ATOM 0 H SER A 174 -2.967 -1.476 1.840 1.00 0.00 H new ATOM 0 HA SER A 174 -5.439 -0.189 2.131 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.821 -2.102 3.788 1.00 0.00 H new ATOM 0 HB3 SER A 174 -4.973 -2.689 2.371 1.00 0.00 H new ATOM 0 HG SER A 174 -4.007 -3.445 4.348 1.00 0.00 H new ATOM 52 N THR A 175 -3.618 1.062 4.320 1.00 0.00 N ATOM 53 CA THR A 175 -3.519 2.067 5.415 1.00 0.00 C ATOM 54 C THR A 175 -3.265 3.542 4.919 1.00 0.00 C ATOM 55 O THR A 175 -3.497 4.483 5.679 1.00 0.00 O ATOM 56 CB THR A 175 -2.453 1.607 6.455 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.134 1.661 5.916 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.683 0.186 7.005 1.00 0.00 C ATOM 0 H THR A 175 -2.745 0.951 3.804 1.00 0.00 H new ATOM 0 HA THR A 175 -4.497 2.110 5.895 1.00 0.00 H new ATOM 0 HB THR A 175 -2.563 2.312 7.279 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.491 1.368 6.595 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.899 -0.058 7.722 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.654 0.140 7.499 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.659 -0.530 6.184 1.00 0.00 H new ATOM 66 N CYS A 176 -2.790 3.759 3.671 1.00 0.00 N ATOM 67 CA CYS A 176 -2.595 5.102 3.072 1.00 0.00 C ATOM 68 C CYS A 176 -3.925 5.840 2.686 1.00 0.00 C ATOM 69 O CYS A 176 -4.010 7.061 2.819 1.00 0.00 O ATOM 70 CB CYS A 176 -1.617 4.802 1.913 1.00 0.00 C ATOM 71 SG CYS A 176 -0.053 4.218 2.590 1.00 0.00 S ATOM 0 H CYS A 176 -2.528 2.999 3.044 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.189 5.839 3.765 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -2.042 4.050 1.248 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.456 5.700 1.316 1.00 0.00 H new ATOM 76 N GLU A 177 -4.940 5.101 2.197 1.00 0.00 N ATOM 77 CA GLU A 177 -6.327 5.587 1.946 1.00 0.00 C ATOM 78 C GLU A 177 -6.533 6.873 1.090 1.00 0.00 C ATOM 79 O GLU A 177 -7.300 7.783 1.417 1.00 0.00 O ATOM 80 CB GLU A 177 -7.127 5.553 3.297 1.00 0.00 C ATOM 81 CG GLU A 177 -8.056 4.327 3.496 1.00 0.00 C ATOM 82 CD GLU A 177 -7.346 2.982 3.600 1.00 0.00 C ATOM 83 OE1 GLU A 177 -6.959 2.339 2.628 1.00 0.00 O ATOM 84 OE2 GLU A 177 -7.187 2.578 4.887 1.00 0.00 O ATOM 0 H GLU A 177 -4.822 4.117 1.955 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.755 4.879 1.236 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.414 5.584 4.121 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.731 6.458 3.364 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -8.643 4.480 4.401 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -8.758 4.285 2.664 1.00 0.00 H new ATOM 92 N GLY A 178 -5.870 6.883 -0.068 1.00 0.00 N ATOM 93 CA GLY A 178 -5.900 8.050 -0.973 1.00 0.00 C ATOM 94 C GLY A 178 -4.767 9.092 -0.840 1.00 0.00 C ATOM 95 O GLY A 178 -4.785 10.092 -1.558 1.00 0.00 O ATOM 0 H GLY A 178 -5.306 6.103 -0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.896 7.679 -1.998 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.849 8.565 -0.824 1.00 0.00 H new ATOM 99 N ASN A 179 -3.769 8.864 0.036 1.00 0.00 N ATOM 100 CA ASN A 179 -2.587 9.731 0.146 1.00 0.00 C ATOM 101 C ASN A 179 -1.576 9.169 -0.836 1.00 0.00 C ATOM 102 O ASN A 179 -0.943 8.128 -0.619 1.00 0.00 O ATOM 103 CB ASN A 179 -1.994 9.647 1.566 1.00 0.00 C ATOM 104 CG ASN A 179 -1.094 10.821 1.915 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.074 10.871 1.551 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.614 11.810 2.584 1.00 0.00 N ATOM 0 H ASN A 179 -3.762 8.076 0.683 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.840 10.771 -0.058 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.808 9.595 2.289 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.425 8.722 1.660 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.048 12.629 2.806 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.587 11.766 2.886 1.00 0.00 H new ATOM 113 N LEU A 180 -1.418 9.883 -1.927 1.00 0.00 N ATOM 114 CA LEU A 180 -0.600 9.376 -3.021 1.00 0.00 C ATOM 115 C LEU A 180 0.928 9.164 -2.783 1.00 0.00 C ATOM 116 O LEU A 180 1.549 8.335 -3.438 1.00 0.00 O ATOM 117 CB LEU A 180 -0.983 10.281 -4.201 1.00 0.00 C ATOM 118 CG LEU A 180 -2.156 9.830 -5.077 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.577 10.937 -6.055 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.885 8.531 -5.857 1.00 0.00 C ATOM 0 H LEU A 180 -1.834 10.801 -2.086 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.821 8.323 -3.198 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.217 11.270 -3.806 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.107 10.392 -4.840 1.00 0.00 H new ATOM 0 HG LEU A 180 -2.969 9.622 -4.381 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.411 10.587 -6.663 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.882 11.821 -5.495 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.737 11.189 -6.702 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.761 8.276 -6.454 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.027 8.673 -6.514 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.675 7.723 -5.156 1.00 0.00 H new ATOM 132 N ALA A 181 1.486 9.887 -1.814 1.00 0.00 N ATOM 133 CA ALA A 181 2.834 9.625 -1.267 1.00 0.00 C ATOM 134 C ALA A 181 2.897 8.294 -0.435 1.00 0.00 C ATOM 135 O ALA A 181 3.726 7.439 -0.735 1.00 0.00 O ATOM 136 CB ALA A 181 3.236 10.861 -0.458 1.00 0.00 C ATOM 0 H ALA A 181 1.018 10.681 -1.376 1.00 0.00 H new ATOM 0 HA ALA A 181 3.549 9.464 -2.074 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.229 10.711 -0.034 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.248 11.734 -1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.518 11.019 0.347 1.00 0.00 H new ATOM 142 N CYS A 182 1.999 8.093 0.556 1.00 0.00 N ATOM 143 CA CYS A 182 1.843 6.802 1.301 1.00 0.00 C ATOM 144 C CYS A 182 1.630 5.545 0.403 1.00 0.00 C ATOM 145 O CYS A 182 2.310 4.521 0.517 1.00 0.00 O ATOM 146 CB CYS A 182 0.776 7.094 2.350 1.00 0.00 C ATOM 147 SG CYS A 182 0.686 5.779 3.573 1.00 0.00 S ATOM 0 H CYS A 182 1.355 8.819 0.870 1.00 0.00 H new ATOM 0 HA CYS A 182 2.768 6.490 1.787 1.00 0.00 H new ATOM 0 HB2 CYS A 182 0.998 8.039 2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.193 7.209 1.864 1.00 0.00 H new ATOM 152 N LEU A 183 0.684 5.691 -0.513 1.00 0.00 N ATOM 153 CA LEU A 183 0.403 4.744 -1.601 1.00 0.00 C ATOM 154 C LEU A 183 1.561 4.495 -2.637 1.00 0.00 C ATOM 155 O LEU A 183 1.664 3.396 -3.182 1.00 0.00 O ATOM 156 CB LEU A 183 -0.799 5.432 -2.283 1.00 0.00 C ATOM 157 CG LEU A 183 -2.190 5.417 -1.647 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.167 6.185 -2.552 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.743 3.994 -1.460 1.00 0.00 C ATOM 0 H LEU A 183 0.063 6.500 -0.526 1.00 0.00 H new ATOM 0 HA LEU A 183 0.243 3.738 -1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.527 6.478 -2.427 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.898 4.989 -3.274 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.095 5.880 -0.665 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.161 6.178 -2.104 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.827 7.215 -2.664 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.207 5.708 -3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.732 4.045 -1.005 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.815 3.501 -2.430 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.075 3.426 -0.813 1.00 0.00 H new ATOM 171 N SER A 184 2.388 5.511 -2.938 1.00 0.00 N ATOM 172 CA SER A 184 3.615 5.343 -3.782 1.00 0.00 C ATOM 173 C SER A 184 4.790 4.566 -3.088 1.00 0.00 C ATOM 174 O SER A 184 5.601 3.956 -3.788 1.00 0.00 O ATOM 175 CB SER A 184 4.084 6.714 -4.313 1.00 0.00 C ATOM 176 OG SER A 184 5.187 6.566 -5.211 1.00 0.00 O ATOM 0 H SER A 184 2.240 6.467 -2.614 1.00 0.00 H new ATOM 0 HA SER A 184 3.321 4.705 -4.616 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.259 7.212 -4.823 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.374 7.352 -3.478 1.00 0.00 H new ATOM 0 HG SER A 184 5.465 7.448 -5.535 1.00 0.00 H new ATOM 182 N LEU A 185 4.923 4.630 -1.750 1.00 0.00 N ATOM 183 CA LEU A 185 5.869 3.757 -0.983 1.00 0.00 C ATOM 184 C LEU A 185 5.465 2.255 -0.918 1.00 0.00 C ATOM 185 O LEU A 185 6.330 1.376 -0.855 1.00 0.00 O ATOM 186 CB LEU A 185 6.068 4.313 0.460 1.00 0.00 C ATOM 187 CG LEU A 185 6.415 5.808 0.645 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.439 6.181 2.135 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.755 6.193 -0.004 1.00 0.00 C ATOM 0 H LEU A 185 4.392 5.275 -1.165 1.00 0.00 H new ATOM 0 HA LEU A 185 6.805 3.788 -1.541 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.153 4.116 1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.860 3.731 0.931 1.00 0.00 H new ATOM 0 HG LEU A 185 5.630 6.369 0.138 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.685 7.237 2.242 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.459 5.991 2.574 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.189 5.580 2.649 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.946 7.254 0.158 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.558 5.607 0.444 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.712 5.991 -1.074 1.00 0.00 H new