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= -4.2! 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 -0.588 -0.276 1.341 1.00 0.00 N ATOM 32 CA CYS A 173 -1.602 0.595 0.674 1.00 0.00 C ATOM 33 C CYS A 173 -3.035 0.648 1.312 1.00 0.00 C ATOM 34 O CYS A 173 -3.664 1.711 1.291 1.00 0.00 O ATOM 35 CB CYS A 173 -1.559 0.270 -0.819 1.00 0.00 C ATOM 36 SG CYS A 173 -0.700 1.539 -1.741 1.00 0.00 S ATOM 0 HA CYS A 173 -1.321 1.634 0.843 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.064 -0.689 -0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.575 0.167 -1.200 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.684 1.224 -3.002 1.00 0.00 H new ATOM 41 N SER A 174 -3.509 -0.454 1.924 1.00 0.00 N ATOM 42 CA SER A 174 -4.729 -0.446 2.796 1.00 0.00 C ATOM 43 C SER A 174 -4.753 0.507 4.043 1.00 0.00 C ATOM 44 O SER A 174 -5.793 0.665 4.687 1.00 0.00 O ATOM 45 CB SER A 174 -5.017 -1.897 3.240 1.00 0.00 C ATOM 46 OG SER A 174 -3.933 -2.471 3.983 1.00 0.00 O ATOM 0 H SER A 174 -3.072 -1.372 1.838 1.00 0.00 H new ATOM 0 HA SER A 174 -5.505 -0.018 2.161 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.920 -1.914 3.850 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.215 -2.510 2.361 1.00 0.00 H new ATOM 0 HG SER A 174 -4.163 -3.387 4.243 1.00 0.00 H new ATOM 52 N THR A 175 -3.620 1.136 4.361 1.00 0.00 N ATOM 53 CA THR A 175 -3.477 2.141 5.453 1.00 0.00 C ATOM 54 C THR A 175 -3.222 3.604 4.927 1.00 0.00 C ATOM 55 O THR A 175 -3.549 4.565 5.625 1.00 0.00 O ATOM 56 CB THR A 175 -2.399 1.665 6.473 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.089 1.703 5.910 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.643 0.241 7.009 1.00 0.00 C ATOM 0 H THR A 175 -2.746 0.967 3.863 1.00 0.00 H new ATOM 0 HA THR A 175 -4.433 2.205 5.973 1.00 0.00 H new ATOM 0 HB THR A 175 -2.480 2.366 7.304 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.438 1.400 6.577 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.854 -0.023 7.713 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.608 0.203 7.514 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.640 -0.466 6.179 1.00 0.00 H new ATOM 66 N CYS A 176 -2.645 3.786 3.716 1.00 0.00 N ATOM 67 CA CYS A 176 -2.497 5.103 3.050 1.00 0.00 C ATOM 68 C CYS A 176 -3.879 5.698 2.601 1.00 0.00 C ATOM 69 O CYS A 176 -4.152 6.877 2.831 1.00 0.00 O ATOM 70 CB CYS A 176 -1.495 4.790 1.916 1.00 0.00 C ATOM 71 SG CYS A 176 0.069 4.207 2.602 1.00 0.00 S ATOM 0 H CYS A 176 -2.265 3.015 3.167 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.125 5.902 3.691 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.913 4.033 1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.325 5.683 1.315 1.00 0.00 H new ATOM 76 N GLU A 177 -4.726 4.875 1.949 1.00 0.00 N ATOM 77 CA GLU A 177 -6.158 5.159 1.644 1.00 0.00 C ATOM 78 C GLU A 177 -6.539 6.499 0.947 1.00 0.00 C ATOM 79 O GLU A 177 -7.541 7.154 1.249 1.00 0.00 O ATOM 80 CB GLU A 177 -7.011 4.860 2.920 1.00 0.00 C ATOM 81 CG GLU A 177 -6.975 3.417 3.491 1.00 0.00 C ATOM 82 CD GLU A 177 -7.687 2.352 2.662 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.227 1.855 1.638 1.00 0.00 O ATOM 84 OE2 GLU A 177 -8.888 2.000 3.193 1.00 0.00 O ATOM 0 H GLU A 177 -4.429 3.962 1.606 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.400 4.478 0.828 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.686 5.540 3.707 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -8.049 5.106 2.695 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -5.933 3.120 3.610 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.418 3.430 4.487 1.00 0.00 H new ATOM 92 N GLY A 178 -5.740 6.835 -0.062 1.00 0.00 N ATOM 93 CA GLY A 178 -5.870 8.107 -0.800 1.00 0.00 C ATOM 94 C GLY A 178 -4.722 9.131 -0.674 1.00 0.00 C ATOM 95 O GLY A 178 -4.748 10.147 -1.370 1.00 0.00 O ATOM 0 H GLY A 178 -4.982 6.240 -0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.994 7.870 -1.857 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.789 8.592 -0.472 1.00 0.00 H new ATOM 99 N ASN A 179 -3.707 8.881 0.174 1.00 0.00 N ATOM 100 CA ASN A 179 -2.510 9.737 0.261 1.00 0.00 C ATOM 101 C ASN A 179 -1.532 9.181 -0.760 1.00 0.00 C ATOM 102 O ASN A 179 -0.903 8.133 -0.573 1.00 0.00 O ATOM 103 CB ASN A 179 -1.875 9.623 1.660 1.00 0.00 C ATOM 104 CG ASN A 179 -0.952 10.781 1.997 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.194 10.843 1.570 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.433 11.742 2.731 1.00 0.00 N ATOM 0 H ASN A 179 -3.693 8.086 0.813 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.760 10.782 0.080 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.667 9.569 2.407 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.314 8.690 1.722 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.855 12.552 2.953 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.388 11.685 3.084 1.00 0.00 H new ATOM 113 N LEU A 180 -1.392 9.910 -1.845 1.00 0.00 N ATOM 114 CA LEU A 180 -0.602 9.412 -2.964 1.00 0.00 C ATOM 115 C LEU A 180 0.927 9.180 -2.762 1.00 0.00 C ATOM 116 O LEU A 180 1.519 8.337 -3.426 1.00 0.00 O ATOM 117 CB LEU A 180 -0.996 10.341 -4.123 1.00 0.00 C ATOM 118 CG LEU A 180 -2.183 9.912 -4.992 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.580 11.023 -5.976 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.945 8.601 -5.765 1.00 0.00 C ATOM 0 H LEU A 180 -1.804 10.833 -1.982 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.841 8.365 -3.152 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.219 11.324 -3.707 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.128 10.459 -4.771 1.00 0.00 H new ATOM 0 HG LEU A 180 -2.998 9.727 -4.293 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.425 10.690 -6.579 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.861 11.918 -5.420 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.736 11.251 -6.628 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.828 8.362 -6.357 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.086 8.719 -6.426 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.752 7.793 -5.060 1.00 0.00 H new ATOM 132 N ALA A 181 1.517 9.900 -1.810 1.00 0.00 N ATOM 133 CA ALA A 181 2.878 9.626 -1.304 1.00 0.00 C ATOM 134 C ALA A 181 2.960 8.294 -0.475 1.00 0.00 C ATOM 135 O ALA A 181 3.791 7.444 -0.782 1.00 0.00 O ATOM 136 CB ALA A 181 3.314 10.862 -0.512 1.00 0.00 C ATOM 0 H ALA A 181 1.068 10.697 -1.359 1.00 0.00 H new ATOM 0 HA ALA A 181 3.566 9.455 -2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.318 10.706 -0.117 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.314 11.733 -1.167 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.621 11.028 0.313 1.00 0.00 H new ATOM 142 N CYS A 182 2.074 8.084 0.524 1.00 0.00 N ATOM 143 CA CYS A 182 1.939 6.789 1.262 1.00 0.00 C ATOM 144 C CYS A 182 1.676 5.549 0.356 1.00 0.00 C ATOM 145 O CYS A 182 2.351 4.521 0.435 1.00 0.00 O ATOM 146 CB CYS A 182 0.909 7.077 2.347 1.00 0.00 C ATOM 147 SG CYS A 182 0.832 5.763 3.571 1.00 0.00 S ATOM 0 H CYS A 182 1.427 8.803 0.849 1.00 0.00 H new ATOM 0 HA CYS A 182 2.878 6.467 1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.156 8.017 2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.072 7.204 1.890 1.00 0.00 H new ATOM 152 N LEU A 183 0.702 5.705 -0.530 1.00 0.00 N ATOM 153 CA LEU A 183 0.389 4.761 -1.615 1.00 0.00 C ATOM 154 C LEU A 183 1.525 4.487 -2.671 1.00 0.00 C ATOM 155 O LEU A 183 1.568 3.409 -3.263 1.00 0.00 O ATOM 156 CB LEU A 183 -0.813 5.466 -2.281 1.00 0.00 C ATOM 157 CG LEU A 183 -2.199 5.465 -1.632 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.171 6.249 -2.532 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.776 4.051 -1.447 1.00 0.00 C ATOM 0 H LEU A 183 0.083 6.516 -0.520 1.00 0.00 H new ATOM 0 HA LEU A 183 0.220 3.759 -1.220 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.530 6.509 -2.423 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.927 5.029 -3.273 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.087 5.919 -0.647 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.162 6.255 -2.079 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.817 7.274 -2.644 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.223 5.774 -3.512 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.760 4.117 -0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.866 3.565 -2.418 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.112 3.468 -0.809 1.00 0.00 H new ATOM 171 N SER A 184 2.394 5.475 -2.937 1.00 0.00 N ATOM 172 CA SER A 184 3.610 5.296 -3.792 1.00 0.00 C ATOM 173 C SER A 184 4.774 4.494 -3.119 1.00 0.00 C ATOM 174 O SER A 184 5.531 3.821 -3.823 1.00 0.00 O ATOM 175 CB SER A 184 4.118 6.678 -4.241 1.00 0.00 C ATOM 176 OG SER A 184 5.197 6.556 -5.173 1.00 0.00 O ATOM 0 H SER A 184 2.287 6.422 -2.574 1.00 0.00 H new ATOM 0 HA SER A 184 3.297 4.690 -4.642 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.302 7.238 -4.697 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.448 7.247 -3.372 1.00 0.00 H new ATOM 0 HG SER A 184 5.499 7.449 -5.442 1.00 0.00 H new ATOM 182 N LEU A 185 4.969 4.626 -1.795 1.00 0.00 N ATOM 183 CA LEU A 185 5.916 3.760 -1.026 1.00 0.00 C ATOM 184 C LEU A 185 5.445 2.285 -0.898 1.00 0.00 C ATOM 185 O LEU A 185 6.269 1.365 -0.918 1.00 0.00 O ATOM 186 CB LEU A 185 6.221 4.382 0.367 1.00 0.00 C ATOM 187 CG LEU A 185 6.578 5.882 0.467 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.734 6.313 1.933 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.845 6.246 -0.322 1.00 0.00 C ATOM 0 H LEU A 185 4.489 5.321 -1.224 1.00 0.00 H new ATOM 0 HA LEU A 185 6.839 3.723 -1.604 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.350 4.210 0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 185 7.047 3.820 0.802 1.00 0.00 H new ATOM 0 HG LEU A 185 5.746 6.424 0.017 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.985 7.373 1.976 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.798 6.140 2.465 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.529 5.732 2.400 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.047 7.312 -0.215 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.690 5.676 0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.698 6.008 -1.376 1.00 0.00 H new