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= -2.91! 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=-1.7!) USER MOD Single : A 184 SER OG : rot -26:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.608 -0.020 1.199 1.00 0.00 N ATOM 32 CA CYS A 173 -1.680 0.717 0.490 1.00 0.00 C ATOM 33 C CYS A 173 -3.113 0.660 1.117 1.00 0.00 C ATOM 34 O CYS A 173 -3.810 1.681 1.105 1.00 0.00 O ATOM 35 CB CYS A 173 -1.547 0.313 -0.980 1.00 0.00 C ATOM 36 SG CYS A 173 -0.583 1.507 -1.911 1.00 0.00 S ATOM 0 HA CYS A 173 -1.538 1.792 0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.075 -0.667 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.538 0.221 -1.423 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.495 1.122 -3.150 1.00 0.00 H new ATOM 41 N SER A 174 -3.524 -0.473 1.720 1.00 0.00 N ATOM 42 CA SER A 174 -4.743 -0.522 2.585 1.00 0.00 C ATOM 43 C SER A 174 -4.780 0.412 3.848 1.00 0.00 C ATOM 44 O SER A 174 -5.834 0.603 4.457 1.00 0.00 O ATOM 45 CB SER A 174 -4.992 -1.985 3.010 1.00 0.00 C ATOM 46 OG SER A 174 -3.941 -2.513 3.827 1.00 0.00 O ATOM 0 H SER A 174 -3.040 -1.367 1.631 1.00 0.00 H new ATOM 0 HA SER A 174 -5.536 -0.119 1.955 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.934 -2.045 3.555 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.099 -2.604 2.119 1.00 0.00 H new ATOM 0 HG SER A 174 -4.149 -3.440 4.069 1.00 0.00 H new ATOM 52 N THR A 175 -3.624 0.958 4.236 1.00 0.00 N ATOM 53 CA THR A 175 -3.458 1.914 5.364 1.00 0.00 C ATOM 54 C THR A 175 -3.156 3.392 4.906 1.00 0.00 C ATOM 55 O THR A 175 -3.443 4.324 5.660 1.00 0.00 O ATOM 56 CB THR A 175 -2.409 1.355 6.376 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.080 1.404 5.859 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.675 -0.098 6.820 1.00 0.00 C ATOM 0 H THR A 175 -2.743 0.748 3.767 1.00 0.00 H new ATOM 0 HA THR A 175 -4.418 1.995 5.875 1.00 0.00 H new ATOM 0 HB THR A 175 -2.513 2.012 7.240 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.456 1.046 6.525 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.902 -0.411 7.522 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.650 -0.158 7.303 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.661 -0.753 5.949 1.00 0.00 H new ATOM 66 N CYS A 176 -2.592 3.631 3.695 1.00 0.00 N ATOM 67 CA CYS A 176 -2.419 4.985 3.106 1.00 0.00 C ATOM 68 C CYS A 176 -3.780 5.669 2.725 1.00 0.00 C ATOM 69 O CYS A 176 -3.948 6.874 2.922 1.00 0.00 O ATOM 70 CB CYS A 176 -1.447 4.739 1.930 1.00 0.00 C ATOM 71 SG CYS A 176 0.141 4.179 2.575 1.00 0.00 S ATOM 0 H CYS A 176 -2.242 2.884 3.095 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.011 5.715 3.805 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.860 3.993 1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.316 5.655 1.354 1.00 0.00 H new ATOM 76 N GLU A 177 -4.726 4.892 2.163 1.00 0.00 N ATOM 77 CA GLU A 177 -6.144 5.274 1.921 1.00 0.00 C ATOM 78 C GLU A 177 -6.448 6.608 1.180 1.00 0.00 C ATOM 79 O GLU A 177 -7.304 7.409 1.565 1.00 0.00 O ATOM 80 CB GLU A 177 -6.960 5.086 3.242 1.00 0.00 C ATOM 81 CG GLU A 177 -7.084 3.644 3.806 1.00 0.00 C ATOM 82 CD GLU A 177 -7.932 2.683 2.976 1.00 0.00 C ATOM 83 OE1 GLU A 177 -9.129 2.490 3.160 1.00 0.00 O ATOM 84 OE2 GLU A 177 -7.216 2.063 2.000 1.00 0.00 O ATOM 0 H GLU A 177 -4.522 3.943 1.850 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.485 4.579 1.153 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.505 5.710 4.011 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.966 5.470 3.074 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.083 3.224 3.905 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.507 3.700 4.809 1.00 0.00 H new ATOM 92 N GLY A 178 -5.760 6.781 0.050 1.00 0.00 N ATOM 93 CA GLY A 178 -5.877 8.009 -0.761 1.00 0.00 C ATOM 94 C GLY A 178 -4.748 9.056 -0.657 1.00 0.00 C ATOM 95 O GLY A 178 -4.797 10.058 -1.371 1.00 0.00 O ATOM 0 H GLY A 178 -5.114 6.090 -0.330 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.962 7.712 -1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.813 8.499 -0.492 1.00 0.00 H new ATOM 99 N ASN A 179 -3.723 8.835 0.186 1.00 0.00 N ATOM 100 CA ASN A 179 -2.544 9.715 0.256 1.00 0.00 C ATOM 101 C ASN A 179 -1.568 9.185 -0.779 1.00 0.00 C ATOM 102 O ASN A 179 -0.917 8.148 -0.604 1.00 0.00 O ATOM 103 CB ASN A 179 -1.888 9.606 1.646 1.00 0.00 C ATOM 104 CG ASN A 179 -0.965 10.768 1.971 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.182 10.823 1.544 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.444 11.738 2.696 1.00 0.00 N ATOM 0 H ASN A 179 -3.689 8.047 0.833 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.818 10.755 0.079 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.669 9.549 2.404 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.322 8.676 1.700 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.864 12.549 2.911 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.400 11.687 3.049 1.00 0.00 H new ATOM 113 N LEU A 180 -1.454 9.919 -1.862 1.00 0.00 N ATOM 114 CA LEU A 180 -0.671 9.438 -2.993 1.00 0.00 C ATOM 115 C LEU A 180 0.858 9.201 -2.802 1.00 0.00 C ATOM 116 O LEU A 180 1.440 8.350 -3.467 1.00 0.00 O ATOM 117 CB LEU A 180 -1.069 10.390 -4.133 1.00 0.00 C ATOM 118 CG LEU A 180 -2.266 9.991 -5.003 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.671 11.137 -5.942 1.00 0.00 C ATOM 120 CD2 LEU A 180 -2.036 8.711 -5.827 1.00 0.00 C ATOM 0 H LEU A 180 -1.882 10.836 -1.990 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.912 8.395 -3.199 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.281 11.366 -3.697 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.205 10.513 -4.786 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.073 9.779 -4.302 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.523 10.827 -6.548 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.945 12.012 -5.352 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.834 11.387 -6.594 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.926 8.493 -6.417 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.186 8.855 -6.494 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.833 7.877 -5.155 1.00 0.00 H new ATOM 132 N ALA A 181 1.456 9.918 -1.854 1.00 0.00 N ATOM 133 CA ALA A 181 2.818 9.643 -1.356 1.00 0.00 C ATOM 134 C ALA A 181 2.902 8.329 -0.504 1.00 0.00 C ATOM 135 O ALA A 181 3.738 7.481 -0.802 1.00 0.00 O ATOM 136 CB ALA A 181 3.274 10.877 -0.584 1.00 0.00 C ATOM 0 H ALA A 181 1.012 10.716 -1.400 1.00 0.00 H new ATOM 0 HA ALA A 181 3.489 9.458 -2.194 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.280 10.713 -0.198 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.276 11.741 -1.248 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.592 11.059 0.247 1.00 0.00 H new ATOM 142 N CYS A 182 2.033 8.119 0.507 1.00 0.00 N ATOM 143 CA CYS A 182 1.929 6.821 1.249 1.00 0.00 C ATOM 144 C CYS A 182 1.681 5.577 0.344 1.00 0.00 C ATOM 145 O CYS A 182 2.386 4.568 0.404 1.00 0.00 O ATOM 146 CB CYS A 182 0.917 7.079 2.357 1.00 0.00 C ATOM 147 SG CYS A 182 0.887 5.740 3.558 1.00 0.00 S ATOM 0 H CYS A 182 1.383 8.832 0.839 1.00 0.00 H new ATOM 0 HA CYS A 182 2.881 6.522 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.160 8.014 2.861 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.075 7.200 1.922 1.00 0.00 H new ATOM 152 N LEU A 183 0.695 5.727 -0.531 1.00 0.00 N ATOM 153 CA LEU A 183 0.397 4.800 -1.629 1.00 0.00 C ATOM 154 C LEU A 183 1.567 4.545 -2.657 1.00 0.00 C ATOM 155 O LEU A 183 1.687 3.438 -3.181 1.00 0.00 O ATOM 156 CB LEU A 183 -0.807 5.506 -2.287 1.00 0.00 C ATOM 157 CG LEU A 183 -2.194 5.487 -1.631 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.179 6.273 -2.514 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.754 4.064 -1.472 1.00 0.00 C ATOM 0 H LEU A 183 0.056 6.522 -0.500 1.00 0.00 H new ATOM 0 HA LEU A 183 0.218 3.787 -1.269 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.531 6.552 -2.417 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.920 5.080 -3.284 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.083 5.930 -0.641 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.167 6.264 -2.054 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.835 7.302 -2.615 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.233 5.810 -3.499 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.737 4.110 -1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.842 3.596 -2.452 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.081 3.476 -0.848 1.00 0.00 H new ATOM 171 N SER A 184 2.405 5.561 -2.946 1.00 0.00 N ATOM 172 CA SER A 184 3.647 5.407 -3.778 1.00 0.00 C ATOM 173 C SER A 184 4.757 4.472 -3.178 1.00 0.00 C ATOM 174 O SER A 184 5.412 3.723 -3.905 1.00 0.00 O ATOM 175 CB SER A 184 4.238 6.803 -4.125 1.00 0.00 C ATOM 176 OG SER A 184 4.963 7.421 -3.060 1.00 0.00 O ATOM 0 H SER A 184 2.253 6.514 -2.617 1.00 0.00 H new ATOM 0 HA SER A 184 3.317 4.894 -4.681 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.899 6.700 -4.986 1.00 0.00 H new ATOM 0 HB3 SER A 184 3.425 7.464 -4.425 1.00 0.00 H new ATOM 0 HG SER A 184 4.635 7.082 -2.201 1.00 0.00 H new ATOM 182 N LEU A 185 4.963 4.544 -1.855 1.00 0.00 N ATOM 183 CA LEU A 185 5.917 3.667 -1.107 1.00 0.00 C ATOM 184 C LEU A 185 5.483 2.196 -0.842 1.00 0.00 C ATOM 185 O LEU A 185 6.316 1.343 -0.520 1.00 0.00 O ATOM 186 CB LEU A 185 6.232 4.365 0.255 1.00 0.00 C ATOM 187 CG LEU A 185 6.545 5.882 0.289 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.675 6.379 1.737 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.808 6.244 -0.505 1.00 0.00 C ATOM 0 H LEU A 185 4.476 5.212 -1.257 1.00 0.00 H new ATOM 0 HA LEU A 185 6.781 3.561 -1.762 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.380 4.194 0.913 1.00 0.00 H new ATOM 0 HB3 LEU A 185 7.084 3.847 0.696 1.00 0.00 H new ATOM 0 HG LEU A 185 5.704 6.382 -0.192 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.895 7.447 1.737 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.740 6.201 2.268 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.483 5.842 2.235 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.979 7.319 -0.447 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.665 5.717 -0.086 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.678 5.953 -1.547 1.00 0.00 H new