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= -4.96! 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=-1.8!) USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.542 -0.205 1.501 1.00 0.00 N ATOM 32 CA CYS A 173 -1.539 0.620 0.748 1.00 0.00 C ATOM 33 C CYS A 173 -3.001 0.704 1.308 1.00 0.00 C ATOM 34 O CYS A 173 -3.620 1.771 1.223 1.00 0.00 O ATOM 35 CB CYS A 173 -1.425 0.251 -0.733 1.00 0.00 C ATOM 36 SG CYS A 173 -0.613 1.539 -1.674 1.00 0.00 S ATOM 0 HA CYS A 173 -1.267 1.665 0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.868 -0.680 -0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.420 0.073 -1.142 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.537 1.182 -2.922 1.00 0.00 H new ATOM 41 N SER A 174 -3.525 -0.377 1.912 1.00 0.00 N ATOM 42 CA SER A 174 -4.792 -0.329 2.717 1.00 0.00 C ATOM 43 C SER A 174 -4.893 0.744 3.858 1.00 0.00 C ATOM 44 O SER A 174 -5.979 1.221 4.187 1.00 0.00 O ATOM 45 CB SER A 174 -5.091 -1.747 3.258 1.00 0.00 C ATOM 46 OG SER A 174 -4.073 -2.216 4.150 1.00 0.00 O ATOM 0 H SER A 174 -3.101 -1.304 1.867 1.00 0.00 H new ATOM 0 HA SER A 174 -5.552 0.015 2.016 1.00 0.00 H new ATOM 0 HB2 SER A 174 -6.050 -1.741 3.776 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.185 -2.440 2.422 1.00 0.00 H new ATOM 0 HG SER A 174 -4.305 -3.114 4.468 1.00 0.00 H new ATOM 52 N THR A 175 -3.743 1.119 4.415 1.00 0.00 N ATOM 53 CA THR A 175 -3.595 2.156 5.476 1.00 0.00 C ATOM 54 C THR A 175 -3.267 3.593 4.929 1.00 0.00 C ATOM 55 O THR A 175 -3.574 4.583 5.596 1.00 0.00 O ATOM 56 CB THR A 175 -2.554 1.659 6.526 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.223 1.780 6.031 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.744 0.196 6.978 1.00 0.00 C ATOM 0 H THR A 175 -2.851 0.706 4.143 1.00 0.00 H new ATOM 0 HA THR A 175 -4.564 2.281 5.958 1.00 0.00 H new ATOM 0 HB THR A 175 -2.724 2.304 7.388 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.591 1.463 6.710 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.976 -0.062 7.707 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.729 0.080 7.431 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.662 -0.465 6.115 1.00 0.00 H new ATOM 66 N CYS A 176 -2.629 3.723 3.740 1.00 0.00 N ATOM 67 CA CYS A 176 -2.444 5.016 3.043 1.00 0.00 C ATOM 68 C CYS A 176 -3.806 5.628 2.563 1.00 0.00 C ATOM 69 O CYS A 176 -4.030 6.830 2.710 1.00 0.00 O ATOM 70 CB CYS A 176 -1.447 4.677 1.919 1.00 0.00 C ATOM 71 SG CYS A 176 0.115 4.092 2.605 1.00 0.00 S ATOM 0 H CYS A 176 -2.228 2.931 3.238 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.054 5.809 3.680 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.872 3.913 1.267 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.272 5.559 1.304 1.00 0.00 H new ATOM 76 N GLU A 177 -4.695 4.788 1.989 1.00 0.00 N ATOM 77 CA GLU A 177 -6.123 5.093 1.696 1.00 0.00 C ATOM 78 C GLU A 177 -6.506 6.424 0.992 1.00 0.00 C ATOM 79 O GLU A 177 -7.475 7.112 1.325 1.00 0.00 O ATOM 80 CB GLU A 177 -6.958 4.766 2.967 1.00 0.00 C ATOM 81 CG GLU A 177 -6.787 5.674 4.217 1.00 0.00 C ATOM 82 CD GLU A 177 -7.642 5.266 5.412 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.458 4.252 6.077 1.00 0.00 O ATOM 84 OE2 GLU A 177 -8.633 6.161 5.672 1.00 0.00 O ATOM 0 H GLU A 177 -4.434 3.844 1.705 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.383 4.438 0.865 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -8.011 4.783 2.686 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -6.724 3.744 3.264 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -5.739 5.667 4.516 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.033 6.700 3.943 1.00 0.00 H new ATOM 92 N GLY A 178 -5.745 6.710 -0.058 1.00 0.00 N ATOM 93 CA GLY A 178 -5.868 7.973 -0.807 1.00 0.00 C ATOM 94 C GLY A 178 -4.730 9.005 -0.645 1.00 0.00 C ATOM 95 O GLY A 178 -4.736 10.013 -1.353 1.00 0.00 O ATOM 0 H GLY A 178 -5.027 6.083 -0.419 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.955 7.730 -1.866 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.802 8.451 -0.512 1.00 0.00 H new ATOM 99 N ASN A 179 -3.744 8.768 0.242 1.00 0.00 N ATOM 100 CA ASN A 179 -2.557 9.637 0.366 1.00 0.00 C ATOM 101 C ASN A 179 -1.561 9.131 -0.665 1.00 0.00 C ATOM 102 O ASN A 179 -0.903 8.097 -0.502 1.00 0.00 O ATOM 103 CB ASN A 179 -1.931 9.488 1.766 1.00 0.00 C ATOM 104 CG ASN A 179 -1.003 10.628 2.149 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.160 10.673 1.767 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.489 11.591 2.879 1.00 0.00 N ATOM 0 H ASN A 179 -3.747 7.977 0.887 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.822 10.684 0.215 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.729 9.418 2.505 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.376 8.551 1.807 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.901 12.385 3.134 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.458 11.552 3.196 1.00 0.00 H new ATOM 113 N LEU A 180 -1.445 9.884 -1.736 1.00 0.00 N ATOM 114 CA LEU A 180 -0.652 9.428 -2.870 1.00 0.00 C ATOM 115 C LEU A 180 0.881 9.209 -2.684 1.00 0.00 C ATOM 116 O LEU A 180 1.485 8.408 -3.389 1.00 0.00 O ATOM 117 CB LEU A 180 -1.058 10.384 -4.002 1.00 0.00 C ATOM 118 CG LEU A 180 -2.228 9.963 -4.897 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.613 11.094 -5.864 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.964 8.677 -5.702 1.00 0.00 C ATOM 0 H LEU A 180 -1.879 10.800 -1.852 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.881 8.383 -3.081 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.305 11.348 -3.556 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.187 10.541 -4.638 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.051 9.752 -4.214 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.446 10.771 -6.489 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.907 11.975 -5.294 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.759 11.339 -6.496 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.837 8.443 -6.311 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.099 8.824 -6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.769 7.852 -5.017 1.00 0.00 H new ATOM 132 N ALA A 181 1.460 9.895 -1.704 1.00 0.00 N ATOM 133 CA ALA A 181 2.828 9.631 -1.214 1.00 0.00 C ATOM 134 C ALA A 181 2.934 8.288 -0.408 1.00 0.00 C ATOM 135 O ALA A 181 3.778 7.458 -0.738 1.00 0.00 O ATOM 136 CB ALA A 181 3.249 10.860 -0.408 1.00 0.00 C ATOM 0 H ALA A 181 0.996 10.661 -1.216 1.00 0.00 H new ATOM 0 HA ALA A 181 3.514 9.481 -2.048 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.258 10.714 -0.022 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.230 11.740 -1.050 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.560 11.003 0.424 1.00 0.00 H new ATOM 142 N CYS A 182 2.062 8.051 0.598 1.00 0.00 N ATOM 143 CA CYS A 182 1.945 6.739 1.312 1.00 0.00 C ATOM 144 C CYS A 182 1.707 5.513 0.375 1.00 0.00 C ATOM 145 O CYS A 182 2.403 4.496 0.425 1.00 0.00 O ATOM 146 CB CYS A 182 0.908 6.985 2.403 1.00 0.00 C ATOM 147 SG CYS A 182 0.859 5.643 3.600 1.00 0.00 S ATOM 0 H CYS A 182 1.415 8.759 0.945 1.00 0.00 H new ATOM 0 HA CYS A 182 2.886 6.425 1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.135 7.920 2.915 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.076 7.102 1.949 1.00 0.00 H new ATOM 152 N LEU A 183 0.731 5.682 -0.508 1.00 0.00 N ATOM 153 CA LEU A 183 0.423 4.768 -1.617 1.00 0.00 C ATOM 154 C LEU A 183 1.558 4.545 -2.684 1.00 0.00 C ATOM 155 O LEU A 183 1.667 3.455 -3.245 1.00 0.00 O ATOM 156 CB LEU A 183 -0.794 5.473 -2.253 1.00 0.00 C ATOM 157 CG LEU A 183 -2.175 5.431 -1.596 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.161 6.213 -2.480 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.724 4.003 -1.445 1.00 0.00 C ATOM 0 H LEU A 183 0.105 6.487 -0.476 1.00 0.00 H new ATOM 0 HA LEU A 183 0.269 3.752 -1.253 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.528 6.524 -2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.908 5.064 -3.257 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.070 5.863 -0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.152 6.193 -2.026 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.825 7.246 -2.574 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.206 5.755 -3.468 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.706 4.039 -0.973 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.811 3.541 -2.428 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.045 3.416 -0.827 1.00 0.00 H new ATOM 171 N SER A 184 2.368 5.574 -2.984 1.00 0.00 N ATOM 172 CA SER A 184 3.573 5.437 -3.866 1.00 0.00 C ATOM 173 C SER A 184 4.760 4.612 -3.251 1.00 0.00 C ATOM 174 O SER A 184 5.538 4.023 -4.005 1.00 0.00 O ATOM 175 CB SER A 184 4.035 6.835 -4.331 1.00 0.00 C ATOM 176 OG SER A 184 5.121 6.741 -5.258 1.00 0.00 O ATOM 0 H SER A 184 2.221 6.521 -2.634 1.00 0.00 H new ATOM 0 HA SER A 184 3.256 4.842 -4.722 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.201 7.360 -4.797 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.341 7.425 -3.467 1.00 0.00 H new ATOM 0 HG SER A 184 5.392 7.641 -5.537 1.00 0.00 H new ATOM 182 N LEU A 185 4.932 4.604 -1.918 1.00 0.00 N ATOM 183 CA LEU A 185 5.916 3.707 -1.227 1.00 0.00 C ATOM 184 C LEU A 185 5.509 2.212 -1.096 1.00 0.00 C ATOM 185 O LEU A 185 6.376 1.344 -0.977 1.00 0.00 O ATOM 186 CB LEU A 185 6.220 4.245 0.208 1.00 0.00 C ATOM 187 CG LEU A 185 6.536 5.745 0.393 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.706 6.087 1.881 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.776 6.199 -0.392 1.00 0.00 C ATOM 0 H LEU A 185 4.407 5.205 -1.283 1.00 0.00 H new ATOM 0 HA LEU A 185 6.788 3.730 -1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.361 4.010 0.837 1.00 0.00 H new ATOM 0 HB3 LEU A 185 7.066 3.680 0.599 1.00 0.00 H new ATOM 0 HG LEU A 185 5.682 6.288 -0.012 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.928 7.149 1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.785 5.854 2.415 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.526 5.502 2.298 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.946 7.262 -0.221 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.646 5.634 -0.057 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.617 6.023 -1.456 1.00 0.00 H new