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= -3.13! 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=-1.4!) USER MOD Single : A 184 SER OG : rot 92:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.626 -0.085 1.234 1.00 0.00 N ATOM 32 CA CYS A 173 -1.666 0.695 0.511 1.00 0.00 C ATOM 33 C CYS A 173 -3.098 0.743 1.143 1.00 0.00 C ATOM 34 O CYS A 173 -3.739 1.798 1.102 1.00 0.00 O ATOM 35 CB CYS A 173 -1.570 0.271 -0.959 1.00 0.00 C ATOM 36 SG CYS A 173 -0.689 1.483 -1.950 1.00 0.00 S ATOM 0 HA CYS A 173 -1.455 1.760 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.063 -0.691 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.573 0.132 -1.363 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.633 1.077 -3.184 1.00 0.00 H new ATOM 41 N SER A 174 -3.568 -0.352 1.769 1.00 0.00 N ATOM 42 CA SER A 174 -4.794 -0.329 2.629 1.00 0.00 C ATOM 43 C SER A 174 -4.824 0.708 3.805 1.00 0.00 C ATOM 44 O SER A 174 -5.886 1.181 4.209 1.00 0.00 O ATOM 45 CB SER A 174 -5.044 -1.763 3.150 1.00 0.00 C ATOM 46 OG SER A 174 -4.003 -2.219 4.022 1.00 0.00 O ATOM 0 H SER A 174 -3.127 -1.269 1.703 1.00 0.00 H new ATOM 0 HA SER A 174 -5.597 0.026 1.983 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.996 -1.793 3.680 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.129 -2.444 2.303 1.00 0.00 H new ATOM 0 HG SER A 174 -4.206 -3.128 4.326 1.00 0.00 H new ATOM 52 N THR A 175 -3.642 1.034 4.331 1.00 0.00 N ATOM 53 CA THR A 175 -3.435 2.031 5.421 1.00 0.00 C ATOM 54 C THR A 175 -3.091 3.479 4.914 1.00 0.00 C ATOM 55 O THR A 175 -3.348 4.449 5.629 1.00 0.00 O ATOM 56 CB THR A 175 -2.401 1.455 6.438 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.071 1.468 5.920 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.711 0.012 6.892 1.00 0.00 C ATOM 0 H THR A 175 -2.771 0.610 4.013 1.00 0.00 H new ATOM 0 HA THR A 175 -4.385 2.180 5.935 1.00 0.00 H new ATOM 0 HB THR A 175 -2.483 2.119 7.298 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.456 1.101 6.589 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.949 -0.319 7.598 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.688 -0.016 7.374 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.715 -0.649 6.025 1.00 0.00 H new ATOM 66 N CYS A 176 -2.511 3.645 3.702 1.00 0.00 N ATOM 67 CA CYS A 176 -2.346 4.962 3.041 1.00 0.00 C ATOM 68 C CYS A 176 -3.719 5.590 2.611 1.00 0.00 C ATOM 69 O CYS A 176 -3.922 6.795 2.763 1.00 0.00 O ATOM 70 CB CYS A 176 -1.381 4.659 1.880 1.00 0.00 C ATOM 71 SG CYS A 176 0.199 4.068 2.519 1.00 0.00 S ATOM 0 H CYS A 176 -2.143 2.868 3.153 1.00 0.00 H new ATOM 0 HA CYS A 176 -1.942 5.733 3.696 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.818 3.909 1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.226 5.557 1.282 1.00 0.00 H new ATOM 76 N GLU A 177 -4.637 4.761 2.068 1.00 0.00 N ATOM 77 CA GLU A 177 -6.067 5.083 1.815 1.00 0.00 C ATOM 78 C GLU A 177 -6.451 6.415 1.112 1.00 0.00 C ATOM 79 O GLU A 177 -7.381 7.134 1.488 1.00 0.00 O ATOM 80 CB GLU A 177 -6.874 4.769 3.105 1.00 0.00 C ATOM 81 CG GLU A 177 -6.670 5.677 4.349 1.00 0.00 C ATOM 82 CD GLU A 177 -7.527 5.281 5.545 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.186 4.469 6.398 1.00 0.00 O ATOM 84 OE2 GLU A 177 -8.723 5.928 5.562 1.00 0.00 O ATOM 0 H GLU A 177 -4.398 3.812 1.781 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.359 4.427 0.995 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -7.933 4.794 2.847 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -6.641 3.746 3.400 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -5.620 5.648 4.640 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -6.897 6.708 4.076 1.00 0.00 H new ATOM 92 N GLY A 178 -5.739 6.669 0.018 1.00 0.00 N ATOM 93 CA GLY A 178 -5.879 7.925 -0.741 1.00 0.00 C ATOM 94 C GLY A 178 -4.744 8.964 -0.608 1.00 0.00 C ATOM 95 O GLY A 178 -4.775 9.972 -1.316 1.00 0.00 O ATOM 0 H GLY A 178 -5.053 6.022 -0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.982 7.672 -1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.810 8.402 -0.435 1.00 0.00 H new ATOM 99 N ASN A 179 -3.733 8.734 0.253 1.00 0.00 N ATOM 100 CA ASN A 179 -2.553 9.614 0.349 1.00 0.00 C ATOM 101 C ASN A 179 -1.567 9.121 -0.697 1.00 0.00 C ATOM 102 O ASN A 179 -0.899 8.093 -0.546 1.00 0.00 O ATOM 103 CB ASN A 179 -1.895 9.483 1.737 1.00 0.00 C ATOM 104 CG ASN A 179 -0.998 10.658 2.092 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.146 10.750 1.662 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.491 11.598 2.848 1.00 0.00 N ATOM 0 H ASN A 179 -3.711 7.942 0.895 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.838 10.655 0.197 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.674 9.389 2.493 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.308 8.565 1.768 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.924 12.413 3.083 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.443 11.519 3.204 1.00 0.00 H new ATOM 113 N LEU A 180 -1.460 9.884 -1.760 1.00 0.00 N ATOM 114 CA LEU A 180 -0.669 9.443 -2.903 1.00 0.00 C ATOM 115 C LEU A 180 0.868 9.224 -2.724 1.00 0.00 C ATOM 116 O LEU A 180 1.473 8.412 -3.422 1.00 0.00 O ATOM 117 CB LEU A 180 -1.086 10.415 -4.019 1.00 0.00 C ATOM 118 CG LEU A 180 -2.273 10.010 -4.900 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.718 11.172 -5.800 1.00 0.00 C ATOM 120 CD2 LEU A 180 -2.008 8.764 -5.763 1.00 0.00 C ATOM 0 H LEU A 180 -1.899 10.799 -1.865 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.892 8.400 -3.129 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.320 11.375 -3.559 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.224 10.573 -4.667 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.072 9.753 -4.204 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.561 10.855 -6.413 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -3.017 12.018 -5.181 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.892 11.469 -6.446 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.893 8.539 -6.359 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.163 8.953 -6.425 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.780 7.916 -5.117 1.00 0.00 H new ATOM 132 N ALA A 181 1.446 9.922 -1.751 1.00 0.00 N ATOM 133 CA ALA A 181 2.816 9.667 -1.256 1.00 0.00 C ATOM 134 C ALA A 181 2.934 8.314 -0.469 1.00 0.00 C ATOM 135 O ALA A 181 3.782 7.492 -0.810 1.00 0.00 O ATOM 136 CB ALA A 181 3.218 10.889 -0.424 1.00 0.00 C ATOM 0 H ALA A 181 0.980 10.692 -1.271 1.00 0.00 H new ATOM 0 HA ALA A 181 3.507 9.540 -2.089 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.226 10.748 -0.035 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.192 11.780 -1.051 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.522 11.009 0.406 1.00 0.00 H new ATOM 142 N CYS A 182 2.065 8.057 0.533 1.00 0.00 N ATOM 143 CA CYS A 182 1.971 6.741 1.238 1.00 0.00 C ATOM 144 C CYS A 182 1.715 5.520 0.304 1.00 0.00 C ATOM 145 O CYS A 182 2.423 4.511 0.336 1.00 0.00 O ATOM 146 CB CYS A 182 0.967 6.969 2.362 1.00 0.00 C ATOM 147 SG CYS A 182 0.954 5.603 3.532 1.00 0.00 S ATOM 0 H CYS A 182 1.404 8.751 0.883 1.00 0.00 H new ATOM 0 HA CYS A 182 2.928 6.431 1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.211 7.894 2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.030 7.095 1.939 1.00 0.00 H new ATOM 152 N LEU A 183 0.712 5.680 -0.552 1.00 0.00 N ATOM 153 CA LEU A 183 0.382 4.765 -1.658 1.00 0.00 C ATOM 154 C LEU A 183 1.515 4.506 -2.720 1.00 0.00 C ATOM 155 O LEU A 183 1.573 3.426 -3.305 1.00 0.00 O ATOM 156 CB LEU A 183 -0.822 5.491 -2.295 1.00 0.00 C ATOM 157 CG LEU A 183 -2.203 5.462 -1.634 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.184 6.260 -2.511 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.767 4.038 -1.496 1.00 0.00 C ATOM 0 H LEU A 183 0.078 6.477 -0.500 1.00 0.00 H new ATOM 0 HA LEU A 183 0.204 3.754 -1.291 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.542 6.539 -2.402 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.941 5.088 -3.301 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.091 5.887 -0.637 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.173 6.249 -2.053 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.837 7.289 -2.601 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.237 5.808 -3.501 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.747 4.079 -1.021 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.861 3.587 -2.484 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.093 3.437 -0.885 1.00 0.00 H new ATOM 171 N SER A 184 2.371 5.508 -2.985 1.00 0.00 N ATOM 172 CA SER A 184 3.598 5.338 -3.832 1.00 0.00 C ATOM 173 C SER A 184 4.727 4.476 -3.157 1.00 0.00 C ATOM 174 O SER A 184 5.404 3.707 -3.841 1.00 0.00 O ATOM 175 CB SER A 184 4.145 6.717 -4.270 1.00 0.00 C ATOM 176 OG SER A 184 3.215 7.422 -5.094 1.00 0.00 O ATOM 0 H SER A 184 2.247 6.456 -2.629 1.00 0.00 H new ATOM 0 HA SER A 184 3.284 4.774 -4.710 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.373 7.314 -3.387 1.00 0.00 H new ATOM 0 HB3 SER A 184 5.080 6.581 -4.813 1.00 0.00 H new ATOM 0 HG SER A 184 2.648 7.991 -4.534 1.00 0.00 H new ATOM 182 N LEU A 185 4.944 4.617 -1.835 1.00 0.00 N ATOM 183 CA LEU A 185 5.869 3.730 -1.051 1.00 0.00 C ATOM 184 C LEU A 185 5.408 2.259 -0.828 1.00 0.00 C ATOM 185 O LEU A 185 6.231 1.370 -0.586 1.00 0.00 O ATOM 186 CB LEU A 185 6.169 4.386 0.332 1.00 0.00 C ATOM 187 CG LEU A 185 6.579 5.875 0.395 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.712 6.350 1.850 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.885 6.165 -0.361 1.00 0.00 C ATOM 0 H LEU A 185 4.494 5.338 -1.271 1.00 0.00 H new ATOM 0 HA LEU A 185 6.757 3.648 -1.678 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.280 4.266 0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.965 3.808 0.802 1.00 0.00 H new ATOM 0 HG LEU A 185 5.780 6.429 -0.098 1.00 0.00 H new ATOM 0 HD11 LEU A 185 7.001 7.401 1.865 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.757 6.229 2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.473 5.757 2.358 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.123 7.226 -0.282 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.695 5.578 0.073 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.765 5.897 -1.411 1.00 0.00 H new