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= -4.62! 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 -0.563 -0.229 1.372 1.00 0.00 N ATOM 32 CA CYS A 173 -1.572 0.630 0.683 1.00 0.00 C ATOM 33 C CYS A 173 -3.009 0.715 1.303 1.00 0.00 C ATOM 34 O CYS A 173 -3.624 1.785 1.254 1.00 0.00 O ATOM 35 CB CYS A 173 -1.515 0.269 -0.802 1.00 0.00 C ATOM 36 SG CYS A 173 -0.659 1.530 -1.735 1.00 0.00 S ATOM 0 HA CYS A 173 -1.291 1.671 0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.009 -0.688 -0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.527 0.148 -1.190 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.625 1.193 -2.990 1.00 0.00 H new ATOM 41 N SER A 174 -3.510 -0.368 1.926 1.00 0.00 N ATOM 42 CA SER A 174 -4.752 -0.329 2.767 1.00 0.00 C ATOM 43 C SER A 174 -4.837 0.761 3.890 1.00 0.00 C ATOM 44 O SER A 174 -5.918 1.237 4.232 1.00 0.00 O ATOM 45 CB SER A 174 -4.977 -1.742 3.353 1.00 0.00 C ATOM 46 OG SER A 174 -3.959 -2.116 4.289 1.00 0.00 O ATOM 0 H SER A 174 -3.081 -1.292 1.871 1.00 0.00 H new ATOM 0 HA SER A 174 -5.548 -0.019 2.089 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.949 -1.777 3.845 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.004 -2.469 2.541 1.00 0.00 H new ATOM 0 HG SER A 174 -4.145 -3.015 4.633 1.00 0.00 H new ATOM 52 N THR A 175 -3.679 1.126 4.442 1.00 0.00 N ATOM 53 CA THR A 175 -3.531 2.178 5.491 1.00 0.00 C ATOM 54 C THR A 175 -3.193 3.609 4.939 1.00 0.00 C ATOM 55 O THR A 175 -3.452 4.601 5.623 1.00 0.00 O ATOM 56 CB THR A 175 -2.518 1.673 6.563 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.181 1.690 6.067 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.819 0.251 7.083 1.00 0.00 C ATOM 0 H THR A 175 -2.791 0.700 4.178 1.00 0.00 H new ATOM 0 HA THR A 175 -4.505 2.327 5.957 1.00 0.00 H new ATOM 0 HB THR A 175 -2.628 2.369 7.394 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.570 1.370 6.763 1.00 0.00 H new ATOM 0 HG21 THR A 175 -2.072 -0.031 7.825 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.809 0.232 7.539 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.789 -0.454 6.252 1.00 0.00 H new ATOM 66 N CYS A 176 -2.608 3.735 3.726 1.00 0.00 N ATOM 67 CA CYS A 176 -2.434 5.030 3.030 1.00 0.00 C ATOM 68 C CYS A 176 -3.799 5.643 2.559 1.00 0.00 C ATOM 69 O CYS A 176 -4.006 6.850 2.684 1.00 0.00 O ATOM 70 CB CYS A 176 -1.445 4.692 1.901 1.00 0.00 C ATOM 71 SG CYS A 176 0.115 4.109 2.593 1.00 0.00 S ATOM 0 H CYS A 176 -2.243 2.940 3.202 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.045 5.824 3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.871 3.928 1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.271 5.574 1.284 1.00 0.00 H new ATOM 76 N GLU A 177 -4.707 4.801 2.017 1.00 0.00 N ATOM 77 CA GLU A 177 -6.133 5.122 1.728 1.00 0.00 C ATOM 78 C GLU A 177 -6.495 6.452 1.010 1.00 0.00 C ATOM 79 O GLU A 177 -7.419 7.187 1.369 1.00 0.00 O ATOM 80 CB GLU A 177 -6.971 4.816 3.001 1.00 0.00 C ATOM 81 CG GLU A 177 -6.777 5.713 4.255 1.00 0.00 C ATOM 82 CD GLU A 177 -7.649 5.307 5.438 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.383 4.387 6.205 1.00 0.00 O ATOM 84 OE2 GLU A 177 -8.763 6.078 5.552 1.00 0.00 O ATOM 0 H GLU A 177 -4.464 3.845 1.758 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.409 4.461 0.907 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -8.024 4.861 2.722 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -6.762 3.787 3.295 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -5.730 5.679 4.557 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -6.998 6.747 3.989 1.00 0.00 H new ATOM 92 N GLY A 178 -5.765 6.686 -0.077 1.00 0.00 N ATOM 93 CA GLY A 178 -5.881 7.934 -0.854 1.00 0.00 C ATOM 94 C GLY A 178 -4.754 8.978 -0.692 1.00 0.00 C ATOM 95 O GLY A 178 -4.776 9.990 -1.394 1.00 0.00 O ATOM 0 H GLY A 178 -5.080 6.028 -0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.946 7.669 -1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.824 8.411 -0.586 1.00 0.00 H new ATOM 99 N ASN A 179 -3.756 8.747 0.185 1.00 0.00 N ATOM 100 CA ASN A 179 -2.578 9.627 0.304 1.00 0.00 C ATOM 101 C ASN A 179 -1.572 9.121 -0.716 1.00 0.00 C ATOM 102 O ASN A 179 -0.911 8.091 -0.543 1.00 0.00 O ATOM 103 CB ASN A 179 -1.949 9.503 1.706 1.00 0.00 C ATOM 104 CG ASN A 179 -1.050 10.673 2.070 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.103 10.753 1.666 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.555 11.624 2.804 1.00 0.00 N ATOM 0 H ASN A 179 -3.744 7.953 0.825 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.858 10.668 0.142 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.744 9.421 2.447 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.371 8.581 1.756 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.989 12.438 3.044 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.516 11.554 3.139 1.00 0.00 H new ATOM 113 N LEU A 180 -1.441 9.875 -1.783 1.00 0.00 N ATOM 114 CA LEU A 180 -0.631 9.422 -2.907 1.00 0.00 C ATOM 115 C LEU A 180 0.901 9.205 -2.703 1.00 0.00 C ATOM 116 O LEU A 180 1.518 8.402 -3.396 1.00 0.00 O ATOM 117 CB LEU A 180 -1.029 10.381 -4.040 1.00 0.00 C ATOM 118 CG LEU A 180 -2.201 9.961 -4.934 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.646 11.112 -5.849 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.911 8.710 -5.785 1.00 0.00 C ATOM 0 H LEU A 180 -1.874 10.791 -1.903 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.850 8.376 -3.123 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.272 11.346 -3.596 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.157 10.533 -4.676 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.008 9.704 -4.247 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.479 10.782 -6.470 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.961 11.960 -5.240 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.814 11.412 -6.487 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.785 8.472 -6.392 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.058 8.903 -6.436 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.684 7.869 -5.130 1.00 0.00 H new ATOM 132 N ALA A 181 1.466 9.896 -1.718 1.00 0.00 N ATOM 133 CA ALA A 181 2.827 9.634 -1.206 1.00 0.00 C ATOM 134 C ALA A 181 2.926 8.283 -0.416 1.00 0.00 C ATOM 135 O ALA A 181 3.755 7.443 -0.759 1.00 0.00 O ATOM 136 CB ALA A 181 3.227 10.848 -0.364 1.00 0.00 C ATOM 0 H ALA A 181 0.995 10.664 -1.241 1.00 0.00 H new ATOM 0 HA ALA A 181 3.525 9.507 -2.033 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.230 10.699 0.037 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.215 11.743 -0.987 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.522 10.969 0.459 1.00 0.00 H new ATOM 142 N CYS A 182 2.056 8.050 0.591 1.00 0.00 N ATOM 143 CA CYS A 182 1.936 6.742 1.307 1.00 0.00 C ATOM 144 C CYS A 182 1.695 5.508 0.382 1.00 0.00 C ATOM 145 O CYS A 182 2.376 4.482 0.456 1.00 0.00 O ATOM 146 CB CYS A 182 0.902 7.001 2.397 1.00 0.00 C ATOM 147 SG CYS A 182 0.845 5.663 3.596 1.00 0.00 S ATOM 0 H CYS A 182 1.411 8.760 0.938 1.00 0.00 H new ATOM 0 HA CYS A 182 2.878 6.424 1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.137 7.935 2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.081 7.124 1.943 1.00 0.00 H new ATOM 152 N LEU A 183 0.725 5.676 -0.508 1.00 0.00 N ATOM 153 CA LEU A 183 0.411 4.754 -1.608 1.00 0.00 C ATOM 154 C LEU A 183 1.550 4.507 -2.663 1.00 0.00 C ATOM 155 O LEU A 183 1.642 3.412 -3.216 1.00 0.00 O ATOM 156 CB LEU A 183 -0.790 5.467 -2.266 1.00 0.00 C ATOM 157 CG LEU A 183 -2.180 5.439 -1.628 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.147 6.227 -2.530 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.747 4.018 -1.484 1.00 0.00 C ATOM 0 H LEU A 183 0.108 6.488 -0.488 1.00 0.00 H new ATOM 0 HA LEU A 183 0.238 3.746 -1.231 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.514 6.515 -2.379 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.893 5.055 -3.270 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.083 5.871 -0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.144 6.218 -2.090 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.801 7.256 -2.623 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.181 5.766 -3.517 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.735 4.065 -1.025 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.826 3.556 -2.468 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.083 3.423 -0.856 1.00 0.00 H new ATOM 171 N SER A 184 2.370 5.527 -2.967 1.00 0.00 N ATOM 172 CA SER A 184 3.582 5.369 -3.831 1.00 0.00 C ATOM 173 C SER A 184 4.761 4.573 -3.169 1.00 0.00 C ATOM 174 O SER A 184 5.550 3.961 -3.893 1.00 0.00 O ATOM 175 CB SER A 184 4.049 6.753 -4.331 1.00 0.00 C ATOM 176 OG SER A 184 5.141 6.625 -5.247 1.00 0.00 O ATOM 0 H SER A 184 2.226 6.479 -2.632 1.00 0.00 H new ATOM 0 HA SER A 184 3.277 4.751 -4.675 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.220 7.267 -4.817 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.351 7.367 -3.483 1.00 0.00 H new ATOM 0 HG SER A 184 5.419 7.514 -5.551 1.00 0.00 H new ATOM 182 N LEU A 185 4.923 4.623 -1.834 1.00 0.00 N ATOM 183 CA LEU A 185 5.886 3.741 -1.099 1.00 0.00 C ATOM 184 C LEU A 185 5.451 2.251 -0.983 1.00 0.00 C ATOM 185 O LEU A 185 6.300 1.354 -0.947 1.00 0.00 O ATOM 186 CB LEU A 185 6.192 4.321 0.314 1.00 0.00 C ATOM 187 CG LEU A 185 6.540 5.821 0.458 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.709 6.193 1.940 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.805 6.220 -0.318 1.00 0.00 C ATOM 0 H LEU A 185 4.405 5.261 -1.230 1.00 0.00 H new ATOM 0 HA LEU A 185 6.789 3.736 -1.710 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.324 4.124 0.944 1.00 0.00 H new ATOM 0 HB3 LEU A 185 7.023 3.751 0.729 1.00 0.00 H new ATOM 0 HG LEU A 185 5.705 6.373 0.026 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.954 7.252 2.024 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.780 5.992 2.474 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.513 5.599 2.375 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.997 7.284 -0.178 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.655 5.646 0.051 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.661 6.014 -1.379 1.00 0.00 H new