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= -3.09! 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.647 -0.083 1.222 1.00 0.00 N ATOM 32 CA CYS A 173 -1.671 0.699 0.481 1.00 0.00 C ATOM 33 C CYS A 173 -3.111 0.749 1.095 1.00 0.00 C ATOM 34 O CYS A 173 -3.755 1.802 1.043 1.00 0.00 O ATOM 35 CB CYS A 173 -1.545 0.269 -0.980 1.00 0.00 C ATOM 36 SG CYS A 173 -0.627 1.482 -1.929 1.00 0.00 S ATOM 0 HA CYS A 173 -1.467 1.766 0.571 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.044 -0.697 -1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.537 0.139 -1.412 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.535 1.087 -3.164 1.00 0.00 H new ATOM 41 N SER A 174 -3.582 -0.342 1.727 1.00 0.00 N ATOM 42 CA SER A 174 -4.809 -0.308 2.583 1.00 0.00 C ATOM 43 C SER A 174 -4.818 0.713 3.775 1.00 0.00 C ATOM 44 O SER A 174 -5.871 1.196 4.191 1.00 0.00 O ATOM 45 CB SER A 174 -5.094 -1.743 3.084 1.00 0.00 C ATOM 46 OG SER A 174 -4.070 -2.233 3.957 1.00 0.00 O ATOM 0 H SER A 174 -3.142 -1.260 1.669 1.00 0.00 H new ATOM 0 HA SER A 174 -5.603 0.070 1.939 1.00 0.00 H new ATOM 0 HB2 SER A 174 -6.050 -1.759 3.607 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.188 -2.411 2.228 1.00 0.00 H new ATOM 0 HG SER A 174 -4.295 -3.141 4.248 1.00 0.00 H new ATOM 52 N THR A 175 -3.629 1.013 4.304 1.00 0.00 N ATOM 53 CA THR A 175 -3.404 1.989 5.409 1.00 0.00 C ATOM 54 C THR A 175 -3.066 3.447 4.925 1.00 0.00 C ATOM 55 O THR A 175 -3.317 4.404 5.660 1.00 0.00 O ATOM 56 CB THR A 175 -2.361 1.381 6.400 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.035 1.386 5.870 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.678 -0.069 6.828 1.00 0.00 C ATOM 0 H THR A 175 -2.765 0.581 3.977 1.00 0.00 H new ATOM 0 HA THR A 175 -4.344 2.139 5.941 1.00 0.00 H new ATOM 0 HB THR A 175 -2.427 2.033 7.271 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.419 0.998 6.526 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.909 -0.422 7.516 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.649 -0.098 7.323 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.700 -0.712 5.948 1.00 0.00 H new ATOM 66 N CYS A 176 -2.505 3.632 3.707 1.00 0.00 N ATOM 67 CA CYS A 176 -2.343 4.957 3.062 1.00 0.00 C ATOM 68 C CYS A 176 -3.715 5.593 2.644 1.00 0.00 C ATOM 69 O CYS A 176 -3.913 6.799 2.801 1.00 0.00 O ATOM 70 CB CYS A 176 -1.384 4.664 1.893 1.00 0.00 C ATOM 71 SG CYS A 176 0.198 4.079 2.527 1.00 0.00 S ATOM 0 H CYS A 176 -2.150 2.862 3.141 1.00 0.00 H new ATOM 0 HA CYS A 176 -1.937 5.720 3.726 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.820 3.914 1.233 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.236 5.565 1.298 1.00 0.00 H new ATOM 76 N GLU A 177 -4.640 4.770 2.104 1.00 0.00 N ATOM 77 CA GLU A 177 -6.069 5.102 1.855 1.00 0.00 C ATOM 78 C GLU A 177 -6.445 6.430 1.141 1.00 0.00 C ATOM 79 O GLU A 177 -7.365 7.161 1.516 1.00 0.00 O ATOM 80 CB GLU A 177 -6.874 4.804 3.150 1.00 0.00 C ATOM 81 CG GLU A 177 -6.670 5.726 4.384 1.00 0.00 C ATOM 82 CD GLU A 177 -7.487 5.313 5.602 1.00 0.00 C ATOM 83 OE1 GLU A 177 -8.567 5.806 5.907 1.00 0.00 O ATOM 84 OE2 GLU A 177 -6.882 4.329 6.321 1.00 0.00 O ATOM 0 H GLU A 177 -4.408 3.819 1.817 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.370 4.442 1.042 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -7.933 4.825 2.893 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -6.641 3.784 3.457 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -5.613 5.731 4.652 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -6.934 6.747 4.110 1.00 0.00 H new ATOM 92 N GLY A 178 -5.739 6.668 0.039 1.00 0.00 N ATOM 93 CA GLY A 178 -5.877 7.917 -0.732 1.00 0.00 C ATOM 94 C GLY A 178 -4.743 8.958 -0.605 1.00 0.00 C ATOM 95 O GLY A 178 -4.777 9.963 -1.315 1.00 0.00 O ATOM 0 H GLY A 178 -5.060 6.013 -0.348 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.977 7.654 -1.785 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.809 8.396 -0.434 1.00 0.00 H new ATOM 99 N ASN A 179 -3.730 8.731 0.254 1.00 0.00 N ATOM 100 CA ASN A 179 -2.550 9.613 0.344 1.00 0.00 C ATOM 101 C ASN A 179 -1.565 9.118 -0.702 1.00 0.00 C ATOM 102 O ASN A 179 -0.897 8.090 -0.547 1.00 0.00 O ATOM 103 CB ASN A 179 -1.891 9.489 1.732 1.00 0.00 C ATOM 104 CG ASN A 179 -0.995 10.666 2.085 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.153 10.753 1.668 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.494 11.614 2.827 1.00 0.00 N ATOM 0 H ASN A 179 -3.706 7.940 0.898 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.836 10.653 0.187 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.670 9.396 2.488 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.303 8.572 1.766 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.928 12.430 3.061 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.450 11.540 3.174 1.00 0.00 H new ATOM 113 N LEU A 180 -1.459 9.878 -1.769 1.00 0.00 N ATOM 114 CA LEU A 180 -0.666 9.433 -2.910 1.00 0.00 C ATOM 115 C LEU A 180 0.871 9.222 -2.734 1.00 0.00 C ATOM 116 O LEU A 180 1.481 8.418 -3.433 1.00 0.00 O ATOM 117 CB LEU A 180 -1.089 10.396 -4.032 1.00 0.00 C ATOM 118 CG LEU A 180 -2.267 9.968 -4.913 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.722 11.117 -5.826 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.980 8.718 -5.765 1.00 0.00 C ATOM 0 H LEU A 180 -1.900 10.791 -1.878 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.884 8.387 -3.127 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.337 11.355 -3.578 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.227 10.562 -4.678 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.066 9.707 -4.219 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.559 10.784 -6.440 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -3.034 11.965 -5.216 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.896 11.418 -6.471 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.859 8.475 -6.362 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.135 8.914 -6.426 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.742 7.879 -5.111 1.00 0.00 H new ATOM 132 N ALA A 181 1.446 9.919 -1.758 1.00 0.00 N ATOM 133 CA ALA A 181 2.814 9.663 -1.264 1.00 0.00 C ATOM 134 C ALA A 181 2.925 8.305 -0.485 1.00 0.00 C ATOM 135 O ALA A 181 3.752 7.472 -0.848 1.00 0.00 O ATOM 136 CB ALA A 181 3.216 10.878 -0.424 1.00 0.00 C ATOM 0 H ALA A 181 0.978 10.687 -1.277 1.00 0.00 H new ATOM 0 HA ALA A 181 3.508 9.544 -2.096 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.224 10.734 -0.036 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.190 11.774 -1.044 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.520 10.992 0.407 1.00 0.00 H new ATOM 142 N CYS A 182 2.069 8.055 0.531 1.00 0.00 N ATOM 143 CA CYS A 182 1.973 6.740 1.237 1.00 0.00 C ATOM 144 C CYS A 182 1.715 5.517 0.307 1.00 0.00 C ATOM 145 O CYS A 182 2.427 4.511 0.333 1.00 0.00 O ATOM 146 CB CYS A 182 0.969 6.976 2.361 1.00 0.00 C ATOM 147 SG CYS A 182 0.955 5.614 3.536 1.00 0.00 S ATOM 0 H CYS A 182 1.421 8.755 0.891 1.00 0.00 H new ATOM 0 HA CYS A 182 2.929 6.427 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.215 7.902 2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.028 7.102 1.938 1.00 0.00 H new ATOM 152 N LEU A 183 0.708 5.674 -0.544 1.00 0.00 N ATOM 153 CA LEU A 183 0.371 4.754 -1.642 1.00 0.00 C ATOM 154 C LEU A 183 1.503 4.481 -2.700 1.00 0.00 C ATOM 155 O LEU A 183 1.584 3.379 -3.241 1.00 0.00 O ATOM 156 CB LEU A 183 -0.829 5.480 -2.284 1.00 0.00 C ATOM 157 CG LEU A 183 -2.211 5.456 -1.625 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.189 6.252 -2.508 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.777 4.033 -1.483 1.00 0.00 C ATOM 0 H LEU A 183 0.076 6.473 -0.493 1.00 0.00 H new ATOM 0 HA LEU A 183 0.185 3.747 -1.268 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.546 6.527 -2.395 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.947 5.074 -3.289 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.101 5.885 -0.629 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.179 6.245 -2.052 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.840 7.280 -2.602 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.241 5.795 -3.496 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.758 4.077 -1.010 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.870 3.578 -2.469 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.105 3.434 -0.869 1.00 0.00 H new ATOM 171 N SER A 184 2.338 5.487 -3.009 1.00 0.00 N ATOM 172 CA SER A 184 3.553 5.306 -3.866 1.00 0.00 C ATOM 173 C SER A 184 4.722 4.502 -3.189 1.00 0.00 C ATOM 174 O SER A 184 5.477 3.827 -3.892 1.00 0.00 O ATOM 175 CB SER A 184 4.029 6.684 -4.374 1.00 0.00 C ATOM 176 OG SER A 184 5.109 6.542 -5.301 1.00 0.00 O ATOM 0 H SER A 184 2.205 6.444 -2.683 1.00 0.00 H new ATOM 0 HA SER A 184 3.253 4.680 -4.706 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.200 7.206 -4.853 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.347 7.297 -3.531 1.00 0.00 H new ATOM 0 HG SER A 184 5.393 7.427 -5.611 1.00 0.00 H new ATOM 182 N LEU A 185 4.909 4.609 -1.862 1.00 0.00 N ATOM 183 CA LEU A 185 5.870 3.749 -1.092 1.00 0.00 C ATOM 184 C LEU A 185 5.434 2.276 -0.837 1.00 0.00 C ATOM 185 O LEU A 185 6.273 1.408 -0.570 1.00 0.00 O ATOM 186 CB LEU A 185 6.177 4.419 0.284 1.00 0.00 C ATOM 187 CG LEU A 185 6.565 5.913 0.327 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.718 6.394 1.778 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.851 6.218 -0.457 1.00 0.00 C ATOM 0 H LEU A 185 4.410 5.284 -1.282 1.00 0.00 H new ATOM 0 HA LEU A 185 6.746 3.681 -1.737 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.297 4.291 0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.987 3.857 0.749 1.00 0.00 H new ATOM 0 HG LEU A 185 5.751 6.454 -0.156 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.992 7.449 1.785 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.774 6.260 2.307 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.497 5.814 2.273 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.074 7.283 -0.391 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.678 5.648 -0.035 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.715 5.940 -1.502 1.00 0.00 H new