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= -2.95! 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= 1.27 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.628 -0.064 1.193 1.00 0.00 N ATOM 32 CA CYS A 173 -1.682 0.679 0.452 1.00 0.00 C ATOM 33 C CYS A 173 -3.115 0.654 1.085 1.00 0.00 C ATOM 34 O CYS A 173 -3.814 1.672 1.049 1.00 0.00 O ATOM 35 CB CYS A 173 -1.552 0.255 -1.011 1.00 0.00 C ATOM 36 SG CYS A 173 -0.674 1.487 -1.978 1.00 0.00 S ATOM 0 HA CYS A 173 -1.518 1.754 0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.026 -0.698 -1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.544 0.098 -1.435 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.584 1.087 -3.212 1.00 0.00 H new ATOM 41 N SER A 174 -3.516 -0.468 1.712 1.00 0.00 N ATOM 42 CA SER A 174 -4.716 -0.510 2.599 1.00 0.00 C ATOM 43 C SER A 174 -4.742 0.473 3.824 1.00 0.00 C ATOM 44 O SER A 174 -5.814 0.793 4.341 1.00 0.00 O ATOM 45 CB SER A 174 -4.919 -1.968 3.072 1.00 0.00 C ATOM 46 OG SER A 174 -3.806 -2.456 3.832 1.00 0.00 O ATOM 0 H SER A 174 -3.033 -1.362 1.627 1.00 0.00 H new ATOM 0 HA SER A 174 -5.539 -0.148 1.983 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.823 -2.028 3.678 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.073 -2.610 2.205 1.00 0.00 H new ATOM 0 HG SER A 174 -3.980 -3.379 4.111 1.00 0.00 H new ATOM 52 N THR A 175 -3.567 0.941 4.260 1.00 0.00 N ATOM 53 CA THR A 175 -3.391 1.915 5.375 1.00 0.00 C ATOM 54 C THR A 175 -3.076 3.389 4.915 1.00 0.00 C ATOM 55 O THR A 175 -3.280 4.322 5.694 1.00 0.00 O ATOM 56 CB THR A 175 -2.341 1.343 6.380 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.016 1.356 5.848 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.637 -0.100 6.841 1.00 0.00 C ATOM 0 H THR A 175 -2.681 0.653 3.845 1.00 0.00 H new ATOM 0 HA THR A 175 -4.351 2.022 5.880 1.00 0.00 H new ATOM 0 HB THR A 175 -2.417 2.012 7.237 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.394 0.991 6.511 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.864 -0.426 7.537 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.607 -0.132 7.336 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.649 -0.763 5.976 1.00 0.00 H new ATOM 66 N CYS A 176 -2.588 3.621 3.674 1.00 0.00 N ATOM 67 CA CYS A 176 -2.409 4.971 3.082 1.00 0.00 C ATOM 68 C CYS A 176 -3.771 5.668 2.731 1.00 0.00 C ATOM 69 O CYS A 176 -3.929 6.870 2.946 1.00 0.00 O ATOM 70 CB CYS A 176 -1.464 4.704 1.890 1.00 0.00 C ATOM 71 SG CYS A 176 0.124 4.120 2.511 1.00 0.00 S ATOM 0 H CYS A 176 -2.304 2.868 3.047 1.00 0.00 H new ATOM 0 HA CYS A 176 -1.978 5.702 3.766 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.902 3.962 1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.327 5.615 1.308 1.00 0.00 H new ATOM 76 N GLU A 177 -4.729 4.904 2.169 1.00 0.00 N ATOM 77 CA GLU A 177 -6.151 5.300 1.969 1.00 0.00 C ATOM 78 C GLU A 177 -6.449 6.619 1.197 1.00 0.00 C ATOM 79 O GLU A 177 -7.268 7.454 1.590 1.00 0.00 O ATOM 80 CB GLU A 177 -6.918 5.180 3.325 1.00 0.00 C ATOM 81 CG GLU A 177 -6.990 3.758 3.941 1.00 0.00 C ATOM 82 CD GLU A 177 -7.685 3.695 5.295 1.00 0.00 C ATOM 83 OE1 GLU A 177 -8.900 3.609 5.439 1.00 0.00 O ATOM 84 OE2 GLU A 177 -6.806 3.741 6.332 1.00 0.00 O ATOM 0 H GLU A 177 -4.535 3.962 1.828 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.539 4.581 1.247 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.444 5.844 4.048 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.935 5.543 3.178 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -7.513 3.100 3.247 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -5.977 3.369 4.047 1.00 0.00 H new ATOM 92 N GLY A 178 -5.798 6.746 0.039 1.00 0.00 N ATOM 93 CA GLY A 178 -5.903 7.964 -0.791 1.00 0.00 C ATOM 94 C GLY A 178 -4.770 9.008 -0.683 1.00 0.00 C ATOM 95 O GLY A 178 -4.815 10.014 -1.392 1.00 0.00 O ATOM 0 H GLY A 178 -5.191 6.025 -0.351 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.975 7.654 -1.834 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.841 8.460 -0.541 1.00 0.00 H new ATOM 99 N ASN A 179 -3.744 8.779 0.158 1.00 0.00 N ATOM 100 CA ASN A 179 -2.566 9.659 0.243 1.00 0.00 C ATOM 101 C ASN A 179 -1.573 9.138 -0.781 1.00 0.00 C ATOM 102 O ASN A 179 -0.915 8.107 -0.601 1.00 0.00 O ATOM 103 CB ASN A 179 -1.926 9.552 1.641 1.00 0.00 C ATOM 104 CG ASN A 179 -1.031 10.731 1.987 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.124 10.804 1.586 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.540 11.696 2.698 1.00 0.00 N ATOM 0 H ASN A 179 -3.709 7.983 0.794 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.843 10.698 0.063 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.715 9.473 2.389 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.342 8.633 1.696 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.976 12.516 2.923 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.502 11.632 3.030 1.00 0.00 H new ATOM 113 N LEU A 180 -1.449 9.878 -1.860 1.00 0.00 N ATOM 114 CA LEU A 180 -0.643 9.408 -2.981 1.00 0.00 C ATOM 115 C LEU A 180 0.891 9.195 -2.774 1.00 0.00 C ATOM 116 O LEU A 180 1.503 8.366 -3.443 1.00 0.00 O ATOM 117 CB LEU A 180 -1.049 10.346 -4.129 1.00 0.00 C ATOM 118 CG LEU A 180 -2.216 9.897 -5.015 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.675 11.029 -5.946 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.910 8.639 -5.849 1.00 0.00 C ATOM 0 H LEU A 180 -1.884 10.791 -1.992 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.860 8.359 -3.184 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.303 11.316 -3.701 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.178 10.497 -4.767 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.018 9.638 -4.324 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.504 10.680 -6.562 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -3.000 11.881 -5.350 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.847 11.330 -6.588 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.781 8.381 -6.451 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.061 8.835 -6.504 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.671 7.810 -5.183 1.00 0.00 H new ATOM 132 N ALA A 181 1.459 9.914 -1.809 1.00 0.00 N ATOM 133 CA ALA A 181 2.818 9.664 -1.286 1.00 0.00 C ATOM 134 C ALA A 181 2.920 8.321 -0.477 1.00 0.00 C ATOM 135 O ALA A 181 3.770 7.493 -0.795 1.00 0.00 O ATOM 136 CB ALA A 181 3.204 10.898 -0.464 1.00 0.00 C ATOM 0 H ALA A 181 0.990 10.699 -1.356 1.00 0.00 H new ATOM 0 HA ALA A 181 3.525 9.524 -2.104 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.205 10.763 -0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.190 11.780 -1.104 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.492 11.030 0.351 1.00 0.00 H new ATOM 142 N CYS A 182 2.035 8.080 0.515 1.00 0.00 N ATOM 143 CA CYS A 182 1.923 6.772 1.236 1.00 0.00 C ATOM 144 C CYS A 182 1.687 5.542 0.310 1.00 0.00 C ATOM 145 O CYS A 182 2.410 4.545 0.348 1.00 0.00 O ATOM 146 CB CYS A 182 0.901 7.016 2.339 1.00 0.00 C ATOM 147 SG CYS A 182 0.876 5.659 3.519 1.00 0.00 S ATOM 0 H CYS A 182 1.373 8.781 0.846 1.00 0.00 H new ATOM 0 HA CYS A 182 2.869 6.464 1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.136 7.946 2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.089 7.137 1.900 1.00 0.00 H new ATOM 152 N LEU A 183 0.687 5.684 -0.552 1.00 0.00 N ATOM 153 CA LEU A 183 0.379 4.758 -1.653 1.00 0.00 C ATOM 154 C LEU A 183 1.528 4.495 -2.700 1.00 0.00 C ATOM 155 O LEU A 183 1.593 3.413 -3.280 1.00 0.00 O ATOM 156 CB LEU A 183 -0.821 5.468 -2.310 1.00 0.00 C ATOM 157 CG LEU A 183 -2.206 5.454 -1.656 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.185 6.243 -2.542 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.773 4.034 -1.498 1.00 0.00 C ATOM 0 H LEU A 183 0.041 6.472 -0.508 1.00 0.00 H new ATOM 0 HA LEU A 183 0.205 3.749 -1.279 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.541 6.513 -2.439 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.935 5.043 -3.307 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.095 5.896 -0.666 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.174 6.239 -2.084 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.837 7.271 -2.643 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.239 5.779 -3.527 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.756 4.085 -1.029 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.862 3.567 -2.479 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.103 3.442 -0.874 1.00 0.00 H new ATOM 171 N SER A 184 2.390 5.492 -2.961 1.00 0.00 N ATOM 172 CA SER A 184 3.625 5.316 -3.797 1.00 0.00 C ATOM 173 C SER A 184 4.749 4.457 -3.111 1.00 0.00 C ATOM 174 O SER A 184 5.427 3.681 -3.787 1.00 0.00 O ATOM 175 CB SER A 184 4.178 6.690 -4.241 1.00 0.00 C ATOM 176 OG SER A 184 3.262 7.384 -5.088 1.00 0.00 O ATOM 0 H SER A 184 2.267 6.441 -2.609 1.00 0.00 H new ATOM 0 HA SER A 184 3.315 4.746 -4.673 1.00 0.00 H new ATOM 0 HB2 SER A 184 4.390 7.297 -3.361 1.00 0.00 H new ATOM 0 HB3 SER A 184 5.123 6.549 -4.766 1.00 0.00 H new ATOM 0 HG SER A 184 2.682 7.956 -4.543 1.00 0.00 H new ATOM 182 N LEU A 185 4.961 4.602 -1.788 1.00 0.00 N ATOM 183 CA LEU A 185 5.886 3.717 -0.998 1.00 0.00 C ATOM 184 C LEU A 185 5.427 2.247 -0.748 1.00 0.00 C ATOM 185 O LEU A 185 6.233 1.386 -0.378 1.00 0.00 O ATOM 186 CB LEU A 185 6.174 4.379 0.386 1.00 0.00 C ATOM 187 CG LEU A 185 6.549 5.877 0.451 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.664 6.356 1.906 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.847 6.199 -0.305 1.00 0.00 C ATOM 0 H LEU A 185 4.508 5.324 -1.227 1.00 0.00 H new ATOM 0 HA LEU A 185 6.768 3.632 -1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.289 4.237 1.006 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.984 3.819 0.853 1.00 0.00 H new ATOM 0 HG LEU A 185 5.739 6.413 -0.043 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.929 7.413 1.921 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.709 6.214 2.412 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.436 5.781 2.418 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.060 7.265 -0.225 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.671 5.631 0.128 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.733 5.930 -1.355 1.00 0.00 H new