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 50:sc= -3.49! 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 -0.532 -0.329 1.297 1.00 0.00 N ATOM 32 CA CYS A 173 -1.512 0.494 0.522 1.00 0.00 C ATOM 33 C CYS A 173 -2.980 0.528 1.072 1.00 0.00 C ATOM 34 O CYS A 173 -3.618 1.585 1.041 1.00 0.00 O ATOM 35 CB CYS A 173 -1.362 0.147 -0.957 1.00 0.00 C ATOM 36 SG CYS A 173 -0.529 1.455 -1.849 1.00 0.00 S ATOM 0 HA CYS A 173 -1.258 1.545 0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.800 -0.781 -1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.346 -0.025 -1.394 1.00 0.00 H new ATOM 0 HG CYS A 173 0.559 1.785 -1.219 1.00 0.00 H new ATOM 41 N SER A 174 -3.481 -0.585 1.638 1.00 0.00 N ATOM 42 CA SER A 174 -4.744 -0.589 2.442 1.00 0.00 C ATOM 43 C SER A 174 -4.835 0.395 3.662 1.00 0.00 C ATOM 44 O SER A 174 -5.931 0.683 4.144 1.00 0.00 O ATOM 45 CB SER A 174 -5.003 -2.035 2.920 1.00 0.00 C ATOM 46 OG SER A 174 -3.988 -2.512 3.811 1.00 0.00 O ATOM 0 H SER A 174 -3.039 -1.501 1.560 1.00 0.00 H new ATOM 0 HA SER A 174 -5.508 -0.210 1.763 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.970 -2.080 3.420 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.060 -2.695 2.054 1.00 0.00 H new ATOM 0 HG SER A 174 -4.198 -3.429 4.086 1.00 0.00 H new ATOM 52 N THR A 175 -3.690 0.889 4.145 1.00 0.00 N ATOM 53 CA THR A 175 -3.584 1.852 5.279 1.00 0.00 C ATOM 54 C THR A 175 -3.178 3.322 4.880 1.00 0.00 C ATOM 55 O THR A 175 -3.271 4.219 5.719 1.00 0.00 O ATOM 56 CB THR A 175 -2.646 1.243 6.368 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.290 1.177 5.930 1.00 0.00 O ATOM 58 CG2 THR A 175 -3.052 -0.169 6.836 1.00 0.00 C ATOM 0 H THR A 175 -2.782 0.633 3.758 1.00 0.00 H new ATOM 0 HA THR A 175 -4.588 1.984 5.682 1.00 0.00 H new ATOM 0 HB THR A 175 -2.750 1.929 7.209 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.735 0.792 6.640 1.00 0.00 H new ATOM 0 HG21 THR A 175 -2.349 -0.518 7.592 1.00 0.00 H new ATOM 0 HG22 THR A 175 -4.055 -0.137 7.261 1.00 0.00 H new ATOM 0 HG23 THR A 175 -3.039 -0.852 5.986 1.00 0.00 H new ATOM 66 N CYS A 176 -2.734 3.600 3.630 1.00 0.00 N ATOM 67 CA CYS A 176 -2.453 4.977 3.139 1.00 0.00 C ATOM 68 C CYS A 176 -3.723 5.861 2.861 1.00 0.00 C ATOM 69 O CYS A 176 -3.636 7.089 2.880 1.00 0.00 O ATOM 70 CB CYS A 176 -1.524 4.735 1.929 1.00 0.00 C ATOM 71 SG CYS A 176 0.075 4.179 2.538 1.00 0.00 S ATOM 0 H CYS A 176 -2.560 2.878 2.931 1.00 0.00 H new ATOM 0 HA CYS A 176 -1.978 5.601 3.896 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.956 3.988 1.263 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.411 5.651 1.349 1.00 0.00 H new ATOM 76 N GLU A 177 -4.886 5.237 2.595 1.00 0.00 N ATOM 77 CA GLU A 177 -6.221 5.884 2.479 1.00 0.00 C ATOM 78 C GLU A 177 -6.408 7.046 1.459 1.00 0.00 C ATOM 79 O GLU A 177 -7.052 8.065 1.727 1.00 0.00 O ATOM 80 CB GLU A 177 -6.777 6.162 3.921 1.00 0.00 C ATOM 81 CG GLU A 177 -7.735 5.094 4.510 1.00 0.00 C ATOM 82 CD GLU A 177 -7.129 3.723 4.791 1.00 0.00 C ATOM 83 OE1 GLU A 177 -6.715 3.367 5.888 1.00 0.00 O ATOM 84 OE2 GLU A 177 -7.121 2.931 3.686 1.00 0.00 O ATOM 0 H GLU A 177 -4.931 4.229 2.448 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.852 5.156 1.970 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -5.930 6.271 4.598 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.299 7.119 3.907 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -8.149 5.482 5.441 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -8.569 4.964 3.820 1.00 0.00 H new ATOM 92 N GLY A 178 -5.892 6.836 0.242 1.00 0.00 N ATOM 93 CA GLY A 178 -5.936 7.885 -0.800 1.00 0.00 C ATOM 94 C GLY A 178 -4.812 8.947 -0.781 1.00 0.00 C ATOM 95 O GLY A 178 -4.876 9.910 -1.546 1.00 0.00 O ATOM 0 H GLY A 178 -5.445 5.967 -0.049 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.921 7.395 -1.774 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.892 8.403 -0.718 1.00 0.00 H new ATOM 99 N ASN A 179 -3.773 8.768 0.056 1.00 0.00 N ATOM 100 CA ASN A 179 -2.608 9.662 0.097 1.00 0.00 C ATOM 101 C ASN A 179 -1.618 9.104 -0.906 1.00 0.00 C ATOM 102 O ASN A 179 -0.961 8.079 -0.690 1.00 0.00 O ATOM 103 CB ASN A 179 -1.964 9.616 1.497 1.00 0.00 C ATOM 104 CG ASN A 179 -1.063 10.803 1.794 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.080 10.872 1.359 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.551 11.777 2.511 1.00 0.00 N ATOM 0 H ASN A 179 -3.721 7.998 0.722 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.892 10.690 -0.126 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.752 9.572 2.249 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.384 8.698 1.590 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.981 12.599 2.711 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.503 11.717 2.872 1.00 0.00 H new ATOM 113 N LEU A 180 -1.498 9.807 -2.008 1.00 0.00 N ATOM 114 CA LEU A 180 -0.690 9.303 -3.110 1.00 0.00 C ATOM 115 C LEU A 180 0.846 9.115 -2.889 1.00 0.00 C ATOM 116 O LEU A 180 1.470 8.278 -3.533 1.00 0.00 O ATOM 117 CB LEU A 180 -1.102 10.195 -4.289 1.00 0.00 C ATOM 118 CG LEU A 180 -2.283 9.729 -5.149 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.722 10.827 -6.130 1.00 0.00 C ATOM 120 CD2 LEU A 180 -2.009 8.428 -5.926 1.00 0.00 C ATOM 0 H LEU A 180 -1.937 10.713 -2.171 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.899 8.247 -3.280 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.341 11.183 -3.896 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.236 10.312 -4.941 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.086 9.518 -4.443 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.561 10.468 -6.726 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -3.026 11.713 -5.572 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.891 11.080 -6.788 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.889 8.161 -6.511 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.160 8.575 -6.594 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.783 7.625 -5.224 1.00 0.00 H new ATOM 132 N ALA A 181 1.406 9.867 -1.943 1.00 0.00 N ATOM 133 CA ALA A 181 2.767 9.641 -1.410 1.00 0.00 C ATOM 134 C ALA A 181 2.871 8.327 -0.555 1.00 0.00 C ATOM 135 O ALA A 181 3.725 7.492 -0.841 1.00 0.00 O ATOM 136 CB ALA A 181 3.156 10.902 -0.632 1.00 0.00 C ATOM 0 H ALA A 181 0.930 10.661 -1.514 1.00 0.00 H new ATOM 0 HA ALA A 181 3.473 9.477 -2.224 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.157 10.780 -0.219 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.142 11.762 -1.302 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.446 11.063 0.179 1.00 0.00 H new ATOM 142 N CYS A 182 1.987 8.114 0.447 1.00 0.00 N ATOM 143 CA CYS A 182 1.875 6.824 1.200 1.00 0.00 C ATOM 144 C CYS A 182 1.654 5.570 0.305 1.00 0.00 C ATOM 145 O CYS A 182 2.373 4.573 0.376 1.00 0.00 O ATOM 146 CB CYS A 182 0.842 7.082 2.288 1.00 0.00 C ATOM 147 SG CYS A 182 0.821 5.753 3.500 1.00 0.00 S ATOM 0 H CYS A 182 1.328 8.825 0.763 1.00 0.00 H new ATOM 0 HA CYS A 182 2.821 6.539 1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.063 8.027 2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.146 7.182 1.838 1.00 0.00 H new ATOM 152 N LEU A 183 0.668 5.682 -0.569 1.00 0.00 N ATOM 153 CA LEU A 183 0.387 4.720 -1.646 1.00 0.00 C ATOM 154 C LEU A 183 1.528 4.461 -2.700 1.00 0.00 C ATOM 155 O LEU A 183 1.576 3.389 -3.303 1.00 0.00 O ATOM 156 CB LEU A 183 -0.838 5.381 -2.305 1.00 0.00 C ATOM 157 CG LEU A 183 -2.209 5.353 -1.629 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.222 6.094 -2.514 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.730 3.919 -1.421 1.00 0.00 C ATOM 0 H LEU A 183 0.015 6.466 -0.557 1.00 0.00 H new ATOM 0 HA LEU A 183 0.255 3.714 -1.246 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.585 6.428 -2.470 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.957 4.924 -3.287 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.097 5.828 -0.654 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.202 6.078 -2.037 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.901 7.127 -2.648 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.283 5.604 -3.486 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.706 3.953 -0.938 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.820 3.421 -2.386 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.033 3.366 -0.791 1.00 0.00 H new ATOM 171 N SER A 184 2.399 5.450 -2.950 1.00 0.00 N ATOM 172 CA SER A 184 3.626 5.275 -3.790 1.00 0.00 C ATOM 173 C SER A 184 4.795 4.506 -3.082 1.00 0.00 C ATOM 174 O SER A 184 5.566 3.823 -3.761 1.00 0.00 O ATOM 175 CB SER A 184 4.111 6.654 -4.275 1.00 0.00 C ATOM 176 OG SER A 184 5.203 6.526 -5.191 1.00 0.00 O ATOM 0 H SER A 184 2.287 6.395 -2.584 1.00 0.00 H new ATOM 0 HA SER A 184 3.336 4.646 -4.631 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.289 7.183 -4.757 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.419 7.256 -3.420 1.00 0.00 H new ATOM 0 HG SER A 184 5.490 7.416 -5.484 1.00 0.00 H new ATOM 182 N LEU A 185 4.979 4.673 -1.760 1.00 0.00 N ATOM 183 CA LEU A 185 5.939 3.848 -0.959 1.00 0.00 C ATOM 184 C LEU A 185 5.508 2.366 -0.769 1.00 0.00 C ATOM 185 O LEU A 185 6.356 1.471 -0.711 1.00 0.00 O ATOM 186 CB LEU A 185 6.225 4.521 0.416 1.00 0.00 C ATOM 187 CG LEU A 185 6.547 6.032 0.480 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.658 6.505 1.938 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.826 6.398 -0.286 1.00 0.00 C ATOM 0 H LEU A 185 4.479 5.372 -1.210 1.00 0.00 H new ATOM 0 HA LEU A 185 6.856 3.811 -1.547 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.356 4.347 1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 185 7.062 3.991 0.870 1.00 0.00 H new ATOM 0 HG LEU A 185 5.717 6.545 -0.006 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.885 7.571 1.958 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.714 6.325 2.452 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.454 5.955 2.439 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.003 7.471 -0.207 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.672 5.858 0.140 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.712 6.125 -1.335 1.00 0.00 H new