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= -2.52 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 -0.641 -0.100 1.191 1.00 0.00 N ATOM 32 CA CYS A 173 -1.697 0.649 0.459 1.00 0.00 C ATOM 33 C CYS A 173 -3.123 0.645 1.108 1.00 0.00 C ATOM 34 O CYS A 173 -3.793 1.683 1.095 1.00 0.00 O ATOM 35 CB CYS A 173 -1.587 0.226 -1.006 1.00 0.00 C ATOM 36 SG CYS A 173 -0.716 1.452 -1.987 1.00 0.00 S ATOM 0 HA CYS A 173 -1.521 1.722 0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.066 -0.729 -1.071 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.585 0.073 -1.417 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.645 1.050 -3.221 1.00 0.00 H new ATOM 41 N SER A 174 -3.543 -0.470 1.738 1.00 0.00 N ATOM 42 CA SER A 174 -4.743 -0.486 2.630 1.00 0.00 C ATOM 43 C SER A 174 -4.728 0.451 3.889 1.00 0.00 C ATOM 44 O SER A 174 -5.764 0.667 4.520 1.00 0.00 O ATOM 45 CB SER A 174 -5.001 -1.943 3.071 1.00 0.00 C ATOM 46 OG SER A 174 -3.936 -2.472 3.870 1.00 0.00 O ATOM 0 H SER A 174 -3.078 -1.374 1.653 1.00 0.00 H new ATOM 0 HA SER A 174 -5.544 -0.069 2.020 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.932 -1.988 3.636 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.133 -2.568 2.188 1.00 0.00 H new ATOM 0 HG SER A 174 -4.146 -3.394 4.126 1.00 0.00 H new ATOM 52 N THR A 175 -3.551 0.966 4.261 1.00 0.00 N ATOM 53 CA THR A 175 -3.354 1.924 5.384 1.00 0.00 C ATOM 54 C THR A 175 -3.071 3.404 4.916 1.00 0.00 C ATOM 55 O THR A 175 -3.304 4.335 5.687 1.00 0.00 O ATOM 56 CB THR A 175 -2.277 1.357 6.362 1.00 0.00 C ATOM 57 OG1 THR A 175 -0.962 1.396 5.808 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.544 -0.094 6.812 1.00 0.00 C ATOM 0 H THR A 175 -2.680 0.730 3.786 1.00 0.00 H new ATOM 0 HA THR A 175 -4.296 2.011 5.926 1.00 0.00 H new ATOM 0 HB THR A 175 -2.347 2.016 7.227 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.323 1.033 6.456 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.753 -0.416 7.489 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.504 -0.145 7.325 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.564 -0.748 5.940 1.00 0.00 H new ATOM 66 N CYS A 176 -2.582 3.638 3.675 1.00 0.00 N ATOM 67 CA CYS A 176 -2.425 4.985 3.073 1.00 0.00 C ATOM 68 C CYS A 176 -3.798 5.648 2.699 1.00 0.00 C ATOM 69 O CYS A 176 -3.992 6.843 2.928 1.00 0.00 O ATOM 70 CB CYS A 176 -1.464 4.719 1.892 1.00 0.00 C ATOM 71 SG CYS A 176 0.120 4.133 2.521 1.00 0.00 S ATOM 0 H CYS A 176 -2.281 2.886 3.055 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.017 5.734 3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.896 3.979 1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.322 5.632 1.313 1.00 0.00 H new ATOM 76 N GLU A 177 -4.725 4.868 2.107 1.00 0.00 N ATOM 77 CA GLU A 177 -6.146 5.235 1.855 1.00 0.00 C ATOM 78 C GLU A 177 -6.453 6.578 1.129 1.00 0.00 C ATOM 79 O GLU A 177 -7.305 7.377 1.527 1.00 0.00 O ATOM 80 CB GLU A 177 -6.978 5.025 3.162 1.00 0.00 C ATOM 81 CG GLU A 177 -7.062 3.583 3.730 1.00 0.00 C ATOM 82 CD GLU A 177 -7.789 2.570 2.847 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.266 1.973 1.912 1.00 0.00 O ATOM 84 OE2 GLU A 177 -9.090 2.406 3.209 1.00 0.00 O ATOM 0 H GLU A 177 -4.503 3.929 1.777 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.470 4.541 1.079 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.558 5.668 3.936 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.994 5.373 2.975 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.049 3.222 3.909 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.563 3.621 4.698 1.00 0.00 H new ATOM 92 N GLY A 178 -5.767 6.764 0.001 1.00 0.00 N ATOM 93 CA GLY A 178 -5.877 8.002 -0.795 1.00 0.00 C ATOM 94 C GLY A 178 -4.742 9.041 -0.675 1.00 0.00 C ATOM 95 O GLY A 178 -4.784 10.053 -1.376 1.00 0.00 O ATOM 0 H GLY A 178 -5.125 6.074 -0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.961 7.719 -1.844 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.811 8.494 -0.522 1.00 0.00 H new ATOM 99 N ASN A 179 -3.720 8.805 0.169 1.00 0.00 N ATOM 100 CA ASN A 179 -2.537 9.679 0.255 1.00 0.00 C ATOM 101 C ASN A 179 -1.550 9.152 -0.772 1.00 0.00 C ATOM 102 O ASN A 179 -0.900 8.115 -0.595 1.00 0.00 O ATOM 103 CB ASN A 179 -1.896 9.567 1.652 1.00 0.00 C ATOM 104 CG ASN A 179 -1.000 10.745 1.999 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.153 10.821 1.596 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.508 11.707 2.716 1.00 0.00 N ATOM 0 H ASN A 179 -3.691 8.009 0.806 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.807 10.720 0.078 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.684 9.486 2.400 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.312 8.648 1.704 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.944 12.526 2.943 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.469 11.641 3.050 1.00 0.00 H new ATOM 113 N LEU A 180 -1.422 9.893 -1.850 1.00 0.00 N ATOM 114 CA LEU A 180 -0.618 9.423 -2.972 1.00 0.00 C ATOM 115 C LEU A 180 0.915 9.209 -2.764 1.00 0.00 C ATOM 116 O LEU A 180 1.529 8.384 -3.435 1.00 0.00 O ATOM 117 CB LEU A 180 -1.020 10.365 -4.117 1.00 0.00 C ATOM 118 CG LEU A 180 -2.196 9.933 -5.000 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.638 11.072 -5.932 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.911 8.670 -5.832 1.00 0.00 C ATOM 0 H LEU A 180 -1.853 10.808 -1.980 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.839 8.376 -3.178 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.260 11.337 -3.686 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.150 10.507 -4.759 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.002 9.688 -4.308 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.474 10.736 -6.546 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.948 11.930 -5.336 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.807 11.359 -6.576 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.787 8.424 -6.432 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.061 8.852 -6.489 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.683 7.839 -5.165 1.00 0.00 H new ATOM 132 N ALA A 181 1.484 9.926 -1.798 1.00 0.00 N ATOM 133 CA ALA A 181 2.843 9.667 -1.278 1.00 0.00 C ATOM 134 C ALA A 181 2.934 8.314 -0.483 1.00 0.00 C ATOM 135 O ALA A 181 3.764 7.475 -0.823 1.00 0.00 O ATOM 136 CB ALA A 181 3.236 10.891 -0.443 1.00 0.00 C ATOM 0 H ALA A 181 1.019 10.712 -1.344 1.00 0.00 H new ATOM 0 HA ALA A 181 3.551 9.535 -2.096 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.237 10.747 -0.035 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.225 11.780 -1.073 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.526 11.017 0.374 1.00 0.00 H new ATOM 142 N CYS A 182 2.056 8.076 0.517 1.00 0.00 N ATOM 143 CA CYS A 182 1.940 6.767 1.234 1.00 0.00 C ATOM 144 C CYS A 182 1.697 5.536 0.311 1.00 0.00 C ATOM 145 O CYS A 182 2.413 4.533 0.352 1.00 0.00 O ATOM 146 CB CYS A 182 0.919 7.020 2.338 1.00 0.00 C ATOM 147 SG CYS A 182 0.880 5.670 3.524 1.00 0.00 S ATOM 0 H CYS A 182 1.403 8.782 0.857 1.00 0.00 H new ATOM 0 HA CYS A 182 2.886 6.451 1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.161 7.950 2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.070 7.147 1.898 1.00 0.00 H new ATOM 152 N LEU A 183 0.697 5.682 -0.549 1.00 0.00 N ATOM 153 CA LEU A 183 0.381 4.756 -1.648 1.00 0.00 C ATOM 154 C LEU A 183 1.526 4.486 -2.693 1.00 0.00 C ATOM 155 O LEU A 183 1.609 3.388 -3.241 1.00 0.00 O ATOM 156 CB LEU A 183 -0.814 5.475 -2.306 1.00 0.00 C ATOM 157 CG LEU A 183 -2.200 5.461 -1.656 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.175 6.250 -2.546 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.767 4.040 -1.496 1.00 0.00 C ATOM 0 H LEU A 183 0.056 6.474 -0.505 1.00 0.00 H new ATOM 0 HA LEU A 183 0.198 3.749 -1.273 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.530 6.520 -2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.927 5.057 -3.306 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.093 5.903 -0.666 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.166 6.246 -2.092 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.826 7.278 -2.647 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.225 5.786 -3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.751 4.091 -1.030 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.854 3.570 -2.476 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.099 3.450 -0.869 1.00 0.00 H new ATOM 171 N SER A 184 2.371 5.489 -2.990 1.00 0.00 N ATOM 172 CA SER A 184 3.597 5.304 -3.832 1.00 0.00 C ATOM 173 C SER A 184 4.750 4.490 -3.140 1.00 0.00 C ATOM 174 O SER A 184 5.501 3.798 -3.831 1.00 0.00 O ATOM 175 CB SER A 184 4.091 6.679 -4.332 1.00 0.00 C ATOM 176 OG SER A 184 5.183 6.530 -5.243 1.00 0.00 O ATOM 0 H SER A 184 2.238 6.446 -2.664 1.00 0.00 H new ATOM 0 HA SER A 184 3.303 4.684 -4.679 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.273 7.207 -4.822 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.401 7.289 -3.483 1.00 0.00 H new ATOM 0 HG SER A 184 5.478 7.414 -5.547 1.00 0.00 H new ATOM 182 N LEU A 185 4.927 4.608 -1.812 1.00 0.00 N ATOM 183 CA LEU A 185 5.862 3.734 -1.023 1.00 0.00 C ATOM 184 C LEU A 185 5.393 2.270 -0.760 1.00 0.00 C ATOM 185 O LEU A 185 6.198 1.404 -0.400 1.00 0.00 O ATOM 186 CB LEU A 185 6.164 4.409 0.352 1.00 0.00 C ATOM 187 CG LEU A 185 6.548 5.905 0.393 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.685 6.402 1.840 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.838 6.210 -0.383 1.00 0.00 C ATOM 0 H LEU A 185 4.438 5.300 -1.244 1.00 0.00 H new ATOM 0 HA LEU A 185 6.744 3.643 -1.657 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.283 4.280 0.981 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.974 3.850 0.820 1.00 0.00 H new ATOM 0 HG LEU A 185 5.734 6.439 -0.098 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.956 7.458 1.838 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.736 6.272 2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.460 5.830 2.349 1.00 0.00 H new ATOM 0 HD21 LEU A 185 8.058 7.276 -0.319 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.664 5.643 0.047 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.709 5.928 -1.428 1.00 0.00 H new