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= -0.63 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=-1.5!) USER MOD Single : A 184 SER OG : rot -20:sc= 0.0827 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.557 -0.400 1.474 1.00 0.00 N ATOM 32 CA CYS A 173 -1.515 0.508 0.771 1.00 0.00 C ATOM 33 C CYS A 173 -2.948 0.661 1.398 1.00 0.00 C ATOM 34 O CYS A 173 -3.538 1.742 1.304 1.00 0.00 O ATOM 35 CB CYS A 173 -1.482 0.069 -0.699 1.00 0.00 C ATOM 36 SG CYS A 173 -0.490 1.104 -1.774 1.00 0.00 S ATOM 0 HA CYS A 173 -1.191 1.542 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.102 -0.951 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.503 0.048 -1.080 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.534 0.638 -2.987 1.00 0.00 H new ATOM 41 N SER A 174 -3.478 -0.385 2.063 1.00 0.00 N ATOM 42 CA SER A 174 -4.711 -0.286 2.908 1.00 0.00 C ATOM 43 C SER A 174 -4.755 0.830 4.008 1.00 0.00 C ATOM 44 O SER A 174 -5.817 1.360 4.337 1.00 0.00 O ATOM 45 CB SER A 174 -4.988 -1.685 3.508 1.00 0.00 C ATOM 46 OG SER A 174 -3.933 -2.129 4.371 1.00 0.00 O ATOM 0 H SER A 174 -3.075 -1.322 2.038 1.00 0.00 H new ATOM 0 HA SER A 174 -5.501 0.045 2.234 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.924 -1.659 4.067 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.119 -2.404 2.700 1.00 0.00 H new ATOM 0 HG SER A 174 -4.153 -3.015 4.727 1.00 0.00 H new ATOM 52 N THR A 175 -3.583 1.180 4.534 1.00 0.00 N ATOM 53 CA THR A 175 -3.391 2.249 5.556 1.00 0.00 C ATOM 54 C THR A 175 -3.102 3.673 4.959 1.00 0.00 C ATOM 55 O THR A 175 -3.368 4.678 5.621 1.00 0.00 O ATOM 56 CB THR A 175 -2.310 1.767 6.572 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.002 1.811 6.006 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.547 0.336 7.104 1.00 0.00 C ATOM 0 H THR A 175 -2.709 0.727 4.266 1.00 0.00 H new ATOM 0 HA THR A 175 -4.336 2.400 6.079 1.00 0.00 H new ATOM 0 HB THR A 175 -2.394 2.463 7.407 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.348 1.505 6.669 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.755 0.072 7.805 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.510 0.292 7.612 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.543 -0.367 6.271 1.00 0.00 H new ATOM 66 N CYS A 176 -2.553 3.774 3.728 1.00 0.00 N ATOM 67 CA CYS A 176 -2.403 5.050 2.994 1.00 0.00 C ATOM 68 C CYS A 176 -3.771 5.640 2.515 1.00 0.00 C ATOM 69 O CYS A 176 -3.978 6.851 2.595 1.00 0.00 O ATOM 70 CB CYS A 176 -1.413 4.689 1.874 1.00 0.00 C ATOM 71 SG CYS A 176 0.147 4.144 2.597 1.00 0.00 S ATOM 0 H CYS A 176 -2.200 2.968 3.213 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.026 5.869 3.606 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.830 3.901 1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.245 5.553 1.231 1.00 0.00 H new ATOM 76 N GLU A 177 -4.684 4.780 2.013 1.00 0.00 N ATOM 77 CA GLU A 177 -6.111 5.095 1.725 1.00 0.00 C ATOM 78 C GLU A 177 -6.477 6.391 0.947 1.00 0.00 C ATOM 79 O GLU A 177 -7.405 7.136 1.270 1.00 0.00 O ATOM 80 CB GLU A 177 -6.932 4.852 3.024 1.00 0.00 C ATOM 81 CG GLU A 177 -6.721 5.813 4.228 1.00 0.00 C ATOM 82 CD GLU A 177 -7.528 5.444 5.465 1.00 0.00 C ATOM 83 OE1 GLU A 177 -8.565 6.005 5.804 1.00 0.00 O ATOM 84 OE2 GLU A 177 -6.968 4.418 6.161 1.00 0.00 O ATOM 0 H GLU A 177 -4.446 3.814 1.788 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.402 4.400 0.937 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -7.989 4.881 2.758 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -6.718 3.840 3.367 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -5.663 5.826 4.488 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -6.986 6.825 3.922 1.00 0.00 H new ATOM 92 N GLY A 178 -5.745 6.581 -0.149 1.00 0.00 N ATOM 93 CA GLY A 178 -5.862 7.794 -0.978 1.00 0.00 C ATOM 94 C GLY A 178 -4.754 8.862 -0.834 1.00 0.00 C ATOM 95 O GLY A 178 -4.780 9.848 -1.571 1.00 0.00 O ATOM 0 H GLY A 178 -5.058 5.909 -0.491 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.899 7.486 -2.023 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.817 8.267 -0.751 1.00 0.00 H new ATOM 99 N ASN A 179 -3.770 8.678 0.068 1.00 0.00 N ATOM 100 CA ASN A 179 -2.612 9.586 0.183 1.00 0.00 C ATOM 101 C ASN A 179 -1.585 9.079 -0.814 1.00 0.00 C ATOM 102 O ASN A 179 -0.923 8.054 -0.621 1.00 0.00 O ATOM 103 CB ASN A 179 -1.997 9.499 1.594 1.00 0.00 C ATOM 104 CG ASN A 179 -1.114 10.685 1.947 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.049 10.761 1.570 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.643 11.652 2.642 1.00 0.00 N ATOM 0 H ASN A 179 -3.755 7.903 0.731 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.910 10.618 -0.002 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.800 9.424 2.327 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.409 8.584 1.669 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.088 12.476 2.874 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.612 11.585 2.954 1.00 0.00 H new ATOM 113 N LEU A 180 -1.434 9.828 -1.881 1.00 0.00 N ATOM 114 CA LEU A 180 -0.617 9.360 -2.993 1.00 0.00 C ATOM 115 C LEU A 180 0.918 9.154 -2.783 1.00 0.00 C ATOM 116 O LEU A 180 1.545 8.368 -3.486 1.00 0.00 O ATOM 117 CB LEU A 180 -1.021 10.288 -4.143 1.00 0.00 C ATOM 118 CG LEU A 180 -2.209 9.861 -5.014 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.637 10.992 -5.961 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.953 8.579 -5.828 1.00 0.00 C ATOM 0 H LEU A 180 -1.854 10.748 -2.009 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.826 8.308 -3.187 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.248 11.267 -3.721 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.155 10.414 -4.793 1.00 0.00 H new ATOM 0 HG LEU A 180 -3.014 9.640 -4.313 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.481 10.660 -6.566 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.930 11.864 -5.377 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.804 11.255 -6.613 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.837 8.340 -6.419 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.103 8.734 -6.493 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.737 7.754 -5.149 1.00 0.00 H new ATOM 132 N ALA A 181 1.473 9.841 -1.790 1.00 0.00 N ATOM 133 CA ALA A 181 2.835 9.590 -1.273 1.00 0.00 C ATOM 134 C ALA A 181 2.935 8.287 -0.412 1.00 0.00 C ATOM 135 O ALA A 181 3.810 7.465 -0.670 1.00 0.00 O ATOM 136 CB ALA A 181 3.270 10.815 -0.480 1.00 0.00 C ATOM 0 H ALA A 181 0.992 10.600 -1.308 1.00 0.00 H new ATOM 0 HA ALA A 181 3.504 9.424 -2.117 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.274 10.656 -0.086 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.270 11.689 -1.131 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.578 10.978 0.346 1.00 0.00 H new ATOM 142 N CYS A 182 2.041 8.085 0.583 1.00 0.00 N ATOM 143 CA CYS A 182 1.916 6.792 1.326 1.00 0.00 C ATOM 144 C CYS A 182 1.692 5.551 0.405 1.00 0.00 C ATOM 145 O CYS A 182 2.341 4.509 0.519 1.00 0.00 O ATOM 146 CB CYS A 182 0.861 7.050 2.394 1.00 0.00 C ATOM 147 SG CYS A 182 0.820 5.721 3.605 1.00 0.00 S ATOM 0 H CYS A 182 1.387 8.802 0.898 1.00 0.00 H new ATOM 0 HA CYS A 182 2.850 6.496 1.804 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.071 7.995 2.895 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.118 7.148 1.925 1.00 0.00 H new ATOM 152 N LEU A 183 0.775 5.734 -0.539 1.00 0.00 N ATOM 153 CA LEU A 183 0.517 4.823 -1.656 1.00 0.00 C ATOM 154 C LEU A 183 1.700 4.580 -2.649 1.00 0.00 C ATOM 155 O LEU A 183 1.850 3.470 -3.155 1.00 0.00 O ATOM 156 CB LEU A 183 -0.712 5.449 -2.317 1.00 0.00 C ATOM 157 CG LEU A 183 -2.085 5.323 -1.657 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.109 6.015 -2.565 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.515 3.854 -1.470 1.00 0.00 C ATOM 0 H LEU A 183 0.166 6.552 -0.550 1.00 0.00 H new ATOM 0 HA LEU A 183 0.367 3.803 -1.302 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.508 6.513 -2.438 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.793 5.024 -3.317 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.032 5.781 -0.669 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.100 5.941 -2.118 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.841 7.065 -2.681 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.114 5.532 -3.542 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.497 3.820 -0.997 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.563 3.362 -2.442 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.790 3.340 -0.839 1.00 0.00 H new ATOM 171 N SER A 184 2.516 5.610 -2.913 1.00 0.00 N ATOM 172 CA SER A 184 3.806 5.448 -3.655 1.00 0.00 C ATOM 173 C SER A 184 4.913 4.639 -2.882 1.00 0.00 C ATOM 174 O SER A 184 5.848 4.144 -3.517 1.00 0.00 O ATOM 175 CB SER A 184 4.331 6.832 -4.093 1.00 0.00 C ATOM 176 OG SER A 184 5.487 6.695 -4.925 1.00 0.00 O ATOM 0 H SER A 184 2.319 6.570 -2.630 1.00 0.00 H new ATOM 0 HA SER A 184 3.580 4.838 -4.529 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.550 7.368 -4.632 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.578 7.427 -3.214 1.00 0.00 H new ATOM 0 HG SER A 184 5.884 5.809 -4.790 1.00 0.00 H new ATOM 182 N LEU A 185 4.848 4.547 -1.538 1.00 0.00 N ATOM 183 CA LEU A 185 5.713 3.625 -0.738 1.00 0.00 C ATOM 184 C LEU A 185 5.244 2.148 -0.851 1.00 0.00 C ATOM 185 O LEU A 185 6.064 1.242 -1.029 1.00 0.00 O ATOM 186 CB LEU A 185 5.806 4.098 0.743 1.00 0.00 C ATOM 187 CG LEU A 185 6.196 5.570 1.017 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.079 5.892 2.514 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.615 5.906 0.529 1.00 0.00 C ATOM 0 H LEU A 185 4.204 5.100 -0.971 1.00 0.00 H new ATOM 0 HA LEU A 185 6.718 3.663 -1.159 1.00 0.00 H new ATOM 0 HB2 LEU A 185 4.839 3.917 1.212 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.530 3.461 1.251 1.00 0.00 H new ATOM 0 HG LEU A 185 5.496 6.186 0.452 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.358 6.932 2.685 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.051 5.733 2.841 1.00 0.00 H new ATOM 0 HD13 LEU A 185 6.745 5.240 3.080 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.837 6.951 0.746 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.336 5.268 1.040 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.680 5.737 -0.546 1.00 0.00 H new