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= -2.46! 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 -0.644 -0.072 1.185 1.00 0.00 N ATOM 32 CA CYS A 173 -1.678 0.696 0.440 1.00 0.00 C ATOM 33 C CYS A 173 -3.111 0.695 1.076 1.00 0.00 C ATOM 34 O CYS A 173 -3.780 1.733 1.068 1.00 0.00 O ATOM 35 CB CYS A 173 -1.565 0.263 -1.024 1.00 0.00 C ATOM 36 SG CYS A 173 -0.634 1.447 -2.003 1.00 0.00 S ATOM 0 HA CYS A 173 -1.484 1.766 0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.081 -0.712 -1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.563 0.148 -1.447 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.565 1.034 -3.234 1.00 0.00 H new ATOM 41 N SER A 174 -3.544 -0.429 1.682 1.00 0.00 N ATOM 42 CA SER A 174 -4.752 -0.457 2.562 1.00 0.00 C ATOM 43 C SER A 174 -4.765 0.506 3.799 1.00 0.00 C ATOM 44 O SER A 174 -5.830 0.816 4.333 1.00 0.00 O ATOM 45 CB SER A 174 -4.980 -1.914 3.024 1.00 0.00 C ATOM 46 OG SER A 174 -3.916 -2.403 3.848 1.00 0.00 O ATOM 0 H SER A 174 -3.082 -1.333 1.584 1.00 0.00 H new ATOM 0 HA SER A 174 -5.562 -0.072 1.942 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.918 -1.974 3.575 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.082 -2.557 2.150 1.00 0.00 H new ATOM 0 HG SER A 174 -4.107 -3.326 4.115 1.00 0.00 H new ATOM 52 N THR A 175 -3.583 0.943 4.245 1.00 0.00 N ATOM 53 CA THR A 175 -3.395 1.904 5.369 1.00 0.00 C ATOM 54 C THR A 175 -3.062 3.378 4.918 1.00 0.00 C ATOM 55 O THR A 175 -3.239 4.307 5.707 1.00 0.00 O ATOM 56 CB THR A 175 -2.358 1.306 6.372 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.033 1.288 5.841 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.692 -0.130 6.828 1.00 0.00 C ATOM 0 H THR A 175 -2.701 0.639 3.833 1.00 0.00 H new ATOM 0 HA THR A 175 -4.352 2.023 5.877 1.00 0.00 H new ATOM 0 HB THR A 175 -2.415 1.975 7.231 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.420 0.907 6.504 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.928 -0.478 7.523 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.663 -0.138 7.323 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.721 -0.790 5.961 1.00 0.00 H new ATOM 66 N CYS A 176 -2.587 3.612 3.672 1.00 0.00 N ATOM 67 CA CYS A 176 -2.404 4.963 3.085 1.00 0.00 C ATOM 68 C CYS A 176 -3.765 5.664 2.740 1.00 0.00 C ATOM 69 O CYS A 176 -3.919 6.867 2.957 1.00 0.00 O ATOM 70 CB CYS A 176 -1.465 4.694 1.889 1.00 0.00 C ATOM 71 SG CYS A 176 0.124 4.103 2.503 1.00 0.00 S ATOM 0 H CYS A 176 -2.317 2.860 3.038 1.00 0.00 H new ATOM 0 HA CYS A 176 -1.967 5.691 3.769 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.909 3.954 1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.327 5.605 1.307 1.00 0.00 H new ATOM 76 N GLU A 177 -4.729 4.905 2.181 1.00 0.00 N ATOM 77 CA GLU A 177 -6.151 5.307 1.985 1.00 0.00 C ATOM 78 C GLU A 177 -6.445 6.627 1.213 1.00 0.00 C ATOM 79 O GLU A 177 -7.259 7.466 1.609 1.00 0.00 O ATOM 80 CB GLU A 177 -6.918 5.188 3.341 1.00 0.00 C ATOM 81 CG GLU A 177 -6.980 3.769 3.966 1.00 0.00 C ATOM 82 CD GLU A 177 -7.733 3.684 5.287 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.191 3.621 6.385 1.00 0.00 O ATOM 84 OE2 GLU A 177 -9.082 3.674 5.114 1.00 0.00 O ATOM 0 H GLU A 177 -4.541 3.962 1.840 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.543 4.589 1.265 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.450 5.860 4.060 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.938 5.542 3.191 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -7.451 3.093 3.252 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -5.962 3.411 4.121 1.00 0.00 H new ATOM 92 N GLY A 178 -5.798 6.750 0.052 1.00 0.00 N ATOM 93 CA GLY A 178 -5.902 7.968 -0.778 1.00 0.00 C ATOM 94 C GLY A 178 -4.765 9.009 -0.672 1.00 0.00 C ATOM 95 O GLY A 178 -4.809 10.015 -1.381 1.00 0.00 O ATOM 0 H GLY A 178 -5.196 6.026 -0.340 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.977 7.658 -1.820 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.838 8.467 -0.526 1.00 0.00 H new ATOM 99 N ASN A 179 -3.737 8.777 0.167 1.00 0.00 N ATOM 100 CA ASN A 179 -2.556 9.653 0.246 1.00 0.00 C ATOM 101 C ASN A 179 -1.570 9.129 -0.783 1.00 0.00 C ATOM 102 O ASN A 179 -0.916 8.095 -0.607 1.00 0.00 O ATOM 103 CB ASN A 179 -1.909 9.545 1.641 1.00 0.00 C ATOM 104 CG ASN A 179 -1.014 10.725 1.982 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.135 10.806 1.567 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.516 11.683 2.709 1.00 0.00 N ATOM 0 H ASN A 179 -3.703 7.982 0.805 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.831 10.693 0.067 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.694 9.464 2.393 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.323 8.627 1.692 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.951 12.502 2.933 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.473 11.613 3.054 1.00 0.00 H new ATOM 113 N LEU A 180 -1.445 9.871 -1.861 1.00 0.00 N ATOM 114 CA LEU A 180 -0.640 9.404 -2.984 1.00 0.00 C ATOM 115 C LEU A 180 0.894 9.193 -2.778 1.00 0.00 C ATOM 116 O LEU A 180 1.509 8.371 -3.452 1.00 0.00 O ATOM 117 CB LEU A 180 -1.044 10.348 -4.127 1.00 0.00 C ATOM 118 CG LEU A 180 -2.219 9.917 -5.012 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.654 11.053 -5.951 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.937 8.649 -5.839 1.00 0.00 C ATOM 0 H LEU A 180 -1.879 10.785 -1.990 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.859 8.356 -3.191 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.286 11.318 -3.694 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.174 10.493 -4.768 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.027 9.678 -4.320 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.489 10.717 -6.566 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.962 11.915 -5.360 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.820 11.333 -6.594 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.813 8.405 -6.440 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.084 8.824 -6.495 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.714 7.819 -5.168 1.00 0.00 H new ATOM 132 N ALA A 181 1.460 9.906 -1.808 1.00 0.00 N ATOM 133 CA ALA A 181 2.819 9.649 -1.288 1.00 0.00 C ATOM 134 C ALA A 181 2.911 8.297 -0.494 1.00 0.00 C ATOM 135 O ALA A 181 3.736 7.455 -0.839 1.00 0.00 O ATOM 136 CB ALA A 181 3.213 10.873 -0.456 1.00 0.00 C ATOM 0 H ALA A 181 0.992 10.688 -1.350 1.00 0.00 H new ATOM 0 HA ALA A 181 3.528 9.517 -2.106 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.214 10.729 -0.049 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.202 11.761 -1.088 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.504 11.001 0.362 1.00 0.00 H new ATOM 142 N CYS A 182 2.039 8.059 0.511 1.00 0.00 N ATOM 143 CA CYS A 182 1.925 6.749 1.227 1.00 0.00 C ATOM 144 C CYS A 182 1.679 5.518 0.305 1.00 0.00 C ATOM 145 O CYS A 182 2.390 4.512 0.349 1.00 0.00 O ATOM 146 CB CYS A 182 0.907 6.996 2.335 1.00 0.00 C ATOM 147 SG CYS A 182 0.883 5.637 3.513 1.00 0.00 S ATOM 0 H CYS A 182 1.389 8.765 0.856 1.00 0.00 H new ATOM 0 HA CYS A 182 2.874 6.437 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.147 7.925 2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.085 7.121 1.900 1.00 0.00 H new ATOM 152 N LEU A 183 0.679 5.667 -0.555 1.00 0.00 N ATOM 153 CA LEU A 183 0.359 4.740 -1.652 1.00 0.00 C ATOM 154 C LEU A 183 1.504 4.463 -2.697 1.00 0.00 C ATOM 155 O LEU A 183 1.584 3.362 -3.240 1.00 0.00 O ATOM 156 CB LEU A 183 -0.835 5.459 -2.310 1.00 0.00 C ATOM 157 CG LEU A 183 -2.221 5.450 -1.657 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.196 6.243 -2.542 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.791 4.030 -1.501 1.00 0.00 C ATOM 0 H LEU A 183 0.042 6.462 -0.513 1.00 0.00 H new ATOM 0 HA LEU A 183 0.173 3.734 -1.275 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.549 6.503 -2.436 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.950 5.037 -3.309 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.111 5.892 -0.667 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.185 6.242 -2.085 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.844 7.270 -2.642 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.251 5.781 -3.528 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.774 4.082 -1.033 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.880 3.564 -2.482 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.123 3.436 -0.877 1.00 0.00 H new ATOM 171 N SER A 184 2.348 5.465 -2.996 1.00 0.00 N ATOM 172 CA SER A 184 3.575 5.276 -3.836 1.00 0.00 C ATOM 173 C SER A 184 4.737 4.484 -3.133 1.00 0.00 C ATOM 174 O SER A 184 5.508 3.810 -3.820 1.00 0.00 O ATOM 175 CB SER A 184 4.057 6.647 -4.359 1.00 0.00 C ATOM 176 OG SER A 184 5.148 6.491 -5.271 1.00 0.00 O ATOM 0 H SER A 184 2.214 6.423 -2.674 1.00 0.00 H new ATOM 0 HA SER A 184 3.284 4.639 -4.671 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.234 7.161 -4.855 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.365 7.273 -3.521 1.00 0.00 H new ATOM 0 HG SER A 184 5.436 7.372 -5.590 1.00 0.00 H new ATOM 182 N LEU A 185 4.902 4.602 -1.803 1.00 0.00 N ATOM 183 CA LEU A 185 5.851 3.747 -1.010 1.00 0.00 C ATOM 184 C LEU A 185 5.413 2.274 -0.758 1.00 0.00 C ATOM 185 O LEU A 185 6.245 1.414 -0.453 1.00 0.00 O ATOM 186 CB LEU A 185 6.147 4.424 0.364 1.00 0.00 C ATOM 187 CG LEU A 185 6.528 5.920 0.399 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.658 6.420 1.846 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.822 6.226 -0.372 1.00 0.00 C ATOM 0 H LEU A 185 4.394 5.281 -1.237 1.00 0.00 H new ATOM 0 HA LEU A 185 6.737 3.677 -1.641 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.264 4.295 0.990 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.957 3.868 0.836 1.00 0.00 H new ATOM 0 HG LEU A 185 5.717 6.450 -0.099 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.927 7.476 1.843 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.707 6.289 2.363 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.432 5.850 2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.038 7.293 -0.311 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.647 5.663 0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.700 5.939 -1.416 1.00 0.00 H new