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 60:sc= -4.82! 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 -0.527 -0.226 1.463 1.00 0.00 N ATOM 32 CA CYS A 173 -1.543 0.598 0.738 1.00 0.00 C ATOM 33 C CYS A 173 -2.993 0.640 1.337 1.00 0.00 C ATOM 34 O CYS A 173 -3.622 1.703 1.310 1.00 0.00 O ATOM 35 CB CYS A 173 -1.450 0.250 -0.750 1.00 0.00 C ATOM 36 SG CYS A 173 -0.625 1.540 -1.679 1.00 0.00 S ATOM 0 HA CYS A 173 -1.286 1.647 0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.910 -0.689 -0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.452 0.096 -1.151 1.00 0.00 H new ATOM 0 HG CYS A 173 0.580 1.704 -1.219 1.00 0.00 H new ATOM 41 N SER A 174 -3.482 -0.464 1.936 1.00 0.00 N ATOM 42 CA SER A 174 -4.728 -0.457 2.772 1.00 0.00 C ATOM 43 C SER A 174 -4.810 0.531 3.988 1.00 0.00 C ATOM 44 O SER A 174 -5.879 0.738 4.563 1.00 0.00 O ATOM 45 CB SER A 174 -4.976 -1.900 3.266 1.00 0.00 C ATOM 46 OG SER A 174 -3.946 -2.365 4.147 1.00 0.00 O ATOM 0 H SER A 174 -3.041 -1.381 1.864 1.00 0.00 H new ATOM 0 HA SER A 174 -5.497 -0.072 2.102 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.936 -1.944 3.780 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.043 -2.568 2.407 1.00 0.00 H new ATOM 0 HG SER A 174 -4.149 -3.280 4.433 1.00 0.00 H new ATOM 52 N THR A 175 -3.670 1.100 4.381 1.00 0.00 N ATOM 53 CA THR A 175 -3.546 2.114 5.465 1.00 0.00 C ATOM 54 C THR A 175 -3.292 3.576 4.937 1.00 0.00 C ATOM 55 O THR A 175 -3.609 4.537 5.639 1.00 0.00 O ATOM 56 CB THR A 175 -2.461 1.650 6.486 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.148 1.803 5.955 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.603 0.187 6.953 1.00 0.00 C ATOM 0 H THR A 175 -2.774 0.872 3.951 1.00 0.00 H new ATOM 0 HA THR A 175 -4.508 2.176 5.973 1.00 0.00 H new ATOM 0 HB THR A 175 -2.621 2.297 7.348 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.490 1.506 6.618 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.807 -0.048 7.660 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.570 0.052 7.437 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.532 -0.478 6.092 1.00 0.00 H new ATOM 66 N CYS A 176 -2.720 3.758 3.723 1.00 0.00 N ATOM 67 CA CYS A 176 -2.553 5.076 3.066 1.00 0.00 C ATOM 68 C CYS A 176 -3.917 5.717 2.628 1.00 0.00 C ATOM 69 O CYS A 176 -4.130 6.914 2.825 1.00 0.00 O ATOM 70 CB CYS A 176 -1.556 4.760 1.926 1.00 0.00 C ATOM 71 SG CYS A 176 0.004 4.172 2.615 1.00 0.00 S ATOM 0 H CYS A 176 -2.357 2.984 3.166 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.168 5.858 3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.977 4.005 1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.384 5.653 1.325 1.00 0.00 H new ATOM 76 N GLU A 177 -4.816 4.912 2.026 1.00 0.00 N ATOM 77 CA GLU A 177 -6.234 5.259 1.722 1.00 0.00 C ATOM 78 C GLU A 177 -6.534 6.598 0.986 1.00 0.00 C ATOM 79 O GLU A 177 -7.421 7.378 1.342 1.00 0.00 O ATOM 80 CB GLU A 177 -7.107 5.040 3.000 1.00 0.00 C ATOM 81 CG GLU A 177 -7.171 3.605 3.589 1.00 0.00 C ATOM 82 CD GLU A 177 -7.814 2.552 2.689 1.00 0.00 C ATOM 83 OE1 GLU A 177 -7.220 1.958 1.794 1.00 0.00 O ATOM 84 OE2 GLU A 177 -9.125 2.347 2.985 1.00 0.00 O ATOM 0 H GLU A 177 -4.574 3.968 1.725 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.520 4.561 0.935 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.736 5.707 3.779 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -8.125 5.354 2.770 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -6.157 3.284 3.827 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -7.723 3.641 4.528 1.00 0.00 H new ATOM 92 N GLY A 178 -5.797 6.799 -0.106 1.00 0.00 N ATOM 93 CA GLY A 178 -5.880 8.040 -0.901 1.00 0.00 C ATOM 94 C GLY A 178 -4.745 9.075 -0.744 1.00 0.00 C ATOM 95 O GLY A 178 -4.762 10.088 -1.443 1.00 0.00 O ATOM 0 H GLY A 178 -5.129 6.118 -0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.935 7.760 -1.953 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.820 8.534 -0.653 1.00 0.00 H new ATOM 99 N ASN A 179 -3.748 8.834 0.129 1.00 0.00 N ATOM 100 CA ASN A 179 -2.563 9.700 0.247 1.00 0.00 C ATOM 101 C ASN A 179 -1.557 9.159 -0.755 1.00 0.00 C ATOM 102 O ASN A 179 -0.920 8.117 -0.562 1.00 0.00 O ATOM 103 CB ASN A 179 -1.956 9.586 1.659 1.00 0.00 C ATOM 104 CG ASN A 179 -1.051 10.751 2.022 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.113 10.809 1.645 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.564 11.722 2.723 1.00 0.00 N ATOM 0 H ASN A 179 -3.742 8.039 0.768 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.820 10.744 0.066 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.763 9.521 2.389 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.388 8.659 1.728 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.996 12.535 2.960 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.534 11.669 3.035 1.00 0.00 H new ATOM 113 N LEU A 180 -1.405 9.895 -1.832 1.00 0.00 N ATOM 114 CA LEU A 180 -0.592 9.412 -2.940 1.00 0.00 C ATOM 115 C LEU A 180 0.936 9.193 -2.713 1.00 0.00 C ATOM 116 O LEU A 180 1.551 8.372 -3.384 1.00 0.00 O ATOM 117 CB LEU A 180 -0.974 10.348 -4.096 1.00 0.00 C ATOM 118 CG LEU A 180 -2.149 9.925 -4.984 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.563 11.059 -5.935 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.880 8.646 -5.798 1.00 0.00 C ATOM 0 H LEU A 180 -1.823 10.815 -1.970 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.818 8.365 -3.141 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.204 11.327 -3.675 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.098 10.473 -4.733 1.00 0.00 H new ATOM 0 HG LEU A 180 -2.964 9.703 -4.295 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.399 10.729 -6.552 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.863 11.930 -5.353 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.721 11.323 -6.575 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.756 8.408 -6.402 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.021 8.804 -6.450 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.673 7.819 -5.119 1.00 0.00 H new ATOM 132 N ALA A 181 1.502 9.899 -1.737 1.00 0.00 N ATOM 133 CA ALA A 181 2.855 9.627 -1.208 1.00 0.00 C ATOM 134 C ALA A 181 2.927 8.282 -0.401 1.00 0.00 C ATOM 135 O ALA A 181 3.749 7.430 -0.728 1.00 0.00 O ATOM 136 CB ALA A 181 3.266 10.847 -0.382 1.00 0.00 C ATOM 0 H ALA A 181 1.038 10.685 -1.281 1.00 0.00 H new ATOM 0 HA ALA A 181 3.561 9.480 -2.026 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.263 10.689 0.029 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.272 11.732 -1.018 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.556 10.991 0.432 1.00 0.00 H new ATOM 142 N CYS A 182 2.042 8.067 0.599 1.00 0.00 N ATOM 143 CA CYS A 182 1.892 6.765 1.324 1.00 0.00 C ATOM 144 C CYS A 182 1.662 5.524 0.407 1.00 0.00 C ATOM 145 O CYS A 182 2.331 4.492 0.505 1.00 0.00 O ATOM 146 CB CYS A 182 0.834 7.046 2.386 1.00 0.00 C ATOM 147 SG CYS A 182 0.748 5.726 3.603 1.00 0.00 S ATOM 0 H CYS A 182 1.405 8.789 0.934 1.00 0.00 H new ATOM 0 HA CYS A 182 2.820 6.442 1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.061 7.988 2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.139 7.165 1.908 1.00 0.00 H new ATOM 152 N LEU A 183 0.719 5.693 -0.508 1.00 0.00 N ATOM 153 CA LEU A 183 0.429 4.762 -1.605 1.00 0.00 C ATOM 154 C LEU A 183 1.578 4.529 -2.653 1.00 0.00 C ATOM 155 O LEU A 183 1.699 3.429 -3.189 1.00 0.00 O ATOM 156 CB LEU A 183 -0.779 5.457 -2.269 1.00 0.00 C ATOM 157 CG LEU A 183 -2.168 5.433 -1.629 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.142 6.210 -2.531 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.723 4.009 -1.458 1.00 0.00 C ATOM 0 H LEU A 183 0.109 6.510 -0.513 1.00 0.00 H new ATOM 0 HA LEU A 183 0.272 3.751 -1.228 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.509 6.505 -2.399 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.882 5.028 -3.266 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.073 5.881 -0.640 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.137 6.200 -2.086 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.800 7.240 -2.633 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.180 5.741 -3.514 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.711 4.056 -0.999 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.799 3.528 -2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.054 3.432 -0.820 1.00 0.00 H new ATOM 171 N SER A 184 2.388 5.553 -2.971 1.00 0.00 N ATOM 172 CA SER A 184 3.601 5.396 -3.839 1.00 0.00 C ATOM 173 C SER A 184 4.779 4.583 -3.193 1.00 0.00 C ATOM 174 O SER A 184 5.565 3.980 -3.926 1.00 0.00 O ATOM 175 CB SER A 184 4.079 6.779 -4.331 1.00 0.00 C ATOM 176 OG SER A 184 5.167 6.650 -5.251 1.00 0.00 O ATOM 0 H SER A 184 2.236 6.508 -2.646 1.00 0.00 H new ATOM 0 HA SER A 184 3.284 4.787 -4.686 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.253 7.303 -4.811 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.389 7.385 -3.479 1.00 0.00 H new ATOM 0 HG SER A 184 5.451 7.539 -5.549 1.00 0.00 H new ATOM 182 N LEU A 185 4.935 4.602 -1.858 1.00 0.00 N ATOM 183 CA LEU A 185 5.901 3.712 -1.135 1.00 0.00 C ATOM 184 C LEU A 185 5.505 2.212 -1.051 1.00 0.00 C ATOM 185 O LEU A 185 6.376 1.348 -0.924 1.00 0.00 O ATOM 186 CB LEU A 185 6.129 4.231 0.320 1.00 0.00 C ATOM 187 CG LEU A 185 6.447 5.726 0.531 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.503 6.067 2.028 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.755 6.163 -0.148 1.00 0.00 C ATOM 0 H LEU A 185 4.408 5.222 -1.243 1.00 0.00 H new ATOM 0 HA LEU A 185 6.806 3.759 -1.740 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.235 3.998 0.898 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.947 3.655 0.752 1.00 0.00 H new ATOM 0 HG LEU A 185 5.634 6.278 0.059 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.729 7.126 2.152 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.540 5.845 2.488 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.280 5.472 2.508 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.924 7.224 0.036 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.586 5.587 0.259 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.684 5.988 -1.222 1.00 0.00 H new