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= -3.99! 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.512 -0.346 1.327 1.00 0.00 N ATOM 32 CA CYS A 173 -1.534 0.502 0.641 1.00 0.00 C ATOM 33 C CYS A 173 -2.977 0.519 1.251 1.00 0.00 C ATOM 34 O CYS A 173 -3.628 1.568 1.229 1.00 0.00 O ATOM 35 CB CYS A 173 -1.450 0.191 -0.853 1.00 0.00 C ATOM 36 SG CYS A 173 -0.601 1.494 -1.738 1.00 0.00 S ATOM 0 HA CYS A 173 -1.283 1.548 0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -0.927 -0.754 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.454 0.067 -1.258 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.546 1.196 -3.002 1.00 0.00 H new ATOM 41 N SER A 174 -3.438 -0.593 1.855 1.00 0.00 N ATOM 42 CA SER A 174 -4.678 -0.611 2.696 1.00 0.00 C ATOM 43 C SER A 174 -4.743 0.322 3.956 1.00 0.00 C ATOM 44 O SER A 174 -5.768 0.377 4.640 1.00 0.00 O ATOM 45 CB SER A 174 -4.932 -2.070 3.132 1.00 0.00 C ATOM 46 OG SER A 174 -3.879 -2.596 3.949 1.00 0.00 O ATOM 0 H SER A 174 -2.977 -1.500 1.783 1.00 0.00 H new ATOM 0 HA SER A 174 -5.447 -0.192 2.047 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.872 -2.122 3.681 1.00 0.00 H new ATOM 0 HB3 SER A 174 -5.045 -2.695 2.246 1.00 0.00 H new ATOM 0 HG SER A 174 -4.089 -3.520 4.199 1.00 0.00 H new ATOM 52 N THR A 175 -3.653 1.027 4.269 1.00 0.00 N ATOM 53 CA THR A 175 -3.567 2.020 5.376 1.00 0.00 C ATOM 54 C THR A 175 -3.280 3.495 4.900 1.00 0.00 C ATOM 55 O THR A 175 -3.521 4.431 5.663 1.00 0.00 O ATOM 56 CB THR A 175 -2.541 1.536 6.445 1.00 0.00 C ATOM 57 OG1 THR A 175 -1.206 1.567 5.942 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.814 0.119 6.983 1.00 0.00 C ATOM 0 H THR A 175 -2.777 0.931 3.755 1.00 0.00 H new ATOM 0 HA THR A 175 -4.556 2.072 5.830 1.00 0.00 H new ATOM 0 HB THR A 175 -2.661 2.239 7.269 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.587 1.259 6.637 1.00 0.00 H new ATOM 0 HG21 THR A 175 -2.056 -0.142 7.721 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.799 0.090 7.448 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.780 -0.595 6.160 1.00 0.00 H new ATOM 66 N CYS A 176 -2.770 3.722 3.666 1.00 0.00 N ATOM 67 CA CYS A 176 -2.559 5.072 3.086 1.00 0.00 C ATOM 68 C CYS A 176 -3.883 5.829 2.712 1.00 0.00 C ATOM 69 O CYS A 176 -3.951 7.051 2.846 1.00 0.00 O ATOM 70 CB CYS A 176 -1.586 4.787 1.918 1.00 0.00 C ATOM 71 SG CYS A 176 -0.017 4.196 2.577 1.00 0.00 S ATOM 0 H CYS A 176 -2.491 2.967 3.039 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.141 5.789 3.793 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -2.014 4.043 1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.429 5.692 1.332 1.00 0.00 H new ATOM 76 N GLU A 177 -4.914 5.104 2.232 1.00 0.00 N ATOM 77 CA GLU A 177 -6.297 5.606 1.998 1.00 0.00 C ATOM 78 C GLU A 177 -6.500 6.892 1.145 1.00 0.00 C ATOM 79 O GLU A 177 -7.252 7.812 1.481 1.00 0.00 O ATOM 80 CB GLU A 177 -7.082 5.574 3.357 1.00 0.00 C ATOM 81 CG GLU A 177 -8.015 4.352 3.566 1.00 0.00 C ATOM 82 CD GLU A 177 -7.317 2.998 3.630 1.00 0.00 C ATOM 83 OE1 GLU A 177 -6.929 2.384 2.641 1.00 0.00 O ATOM 84 OE2 GLU A 177 -7.175 2.547 4.904 1.00 0.00 O ATOM 0 H GLU A 177 -4.811 4.119 1.986 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.741 4.907 1.290 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.360 5.601 4.173 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.681 6.482 3.431 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -8.574 4.497 4.490 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -8.742 4.329 2.754 1.00 0.00 H new ATOM 92 N GLY A 178 -5.851 6.894 -0.022 1.00 0.00 N ATOM 93 CA GLY A 178 -5.884 8.058 -0.931 1.00 0.00 C ATOM 94 C GLY A 178 -4.748 9.097 -0.811 1.00 0.00 C ATOM 95 O GLY A 178 -4.765 10.091 -1.537 1.00 0.00 O ATOM 0 H GLY A 178 -5.297 6.109 -0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.889 7.684 -1.955 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.830 8.577 -0.777 1.00 0.00 H new ATOM 99 N ASN A 179 -3.747 8.871 0.062 1.00 0.00 N ATOM 100 CA ASN A 179 -2.562 9.734 0.162 1.00 0.00 C ATOM 101 C ASN A 179 -1.564 9.172 -0.833 1.00 0.00 C ATOM 102 O ASN A 179 -0.929 8.132 -0.624 1.00 0.00 O ATOM 103 CB ASN A 179 -1.953 9.641 1.575 1.00 0.00 C ATOM 104 CG ASN A 179 -1.039 10.805 1.918 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.123 10.849 1.535 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.539 11.788 2.612 1.00 0.00 N ATOM 0 H ASN A 179 -3.740 8.087 0.714 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.814 10.776 -0.035 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.759 9.594 2.307 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.391 8.711 1.660 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -0.962 12.598 2.838 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.508 11.747 2.929 1.00 0.00 H new ATOM 113 N LEU A 180 -1.419 9.887 -1.926 1.00 0.00 N ATOM 114 CA LEU A 180 -0.609 9.383 -3.026 1.00 0.00 C ATOM 115 C LEU A 180 0.921 9.174 -2.799 1.00 0.00 C ATOM 116 O LEU A 180 1.541 8.349 -3.461 1.00 0.00 O ATOM 117 CB LEU A 180 -1.001 10.288 -4.202 1.00 0.00 C ATOM 118 CG LEU A 180 -2.174 9.836 -5.078 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.587 10.939 -6.064 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.902 8.532 -5.852 1.00 0.00 C ATOM 0 H LEU A 180 -1.840 10.803 -2.082 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.830 8.330 -3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.238 11.274 -3.804 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.127 10.405 -4.843 1.00 0.00 H new ATOM 0 HG LEU A 180 -2.990 9.634 -4.384 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.421 10.590 -6.672 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.889 11.828 -5.510 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.744 11.183 -6.711 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.776 8.275 -6.450 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.042 8.671 -6.508 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.695 7.727 -5.147 1.00 0.00 H new ATOM 132 N ALA A 181 1.482 9.894 -1.831 1.00 0.00 N ATOM 133 CA ALA A 181 2.833 9.635 -1.291 1.00 0.00 C ATOM 134 C ALA A 181 2.900 8.298 -0.468 1.00 0.00 C ATOM 135 O ALA A 181 3.718 7.440 -0.788 1.00 0.00 O ATOM 136 CB ALA A 181 3.231 10.869 -0.477 1.00 0.00 C ATOM 0 H ALA A 181 1.014 10.685 -1.388 1.00 0.00 H new ATOM 0 HA ALA A 181 3.549 9.482 -2.099 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.226 10.722 -0.057 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.236 11.746 -1.124 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.515 11.018 0.331 1.00 0.00 H new ATOM 142 N CYS A 182 2.016 8.092 0.536 1.00 0.00 N ATOM 143 CA CYS A 182 1.871 6.795 1.274 1.00 0.00 C ATOM 144 C CYS A 182 1.648 5.542 0.374 1.00 0.00 C ATOM 145 O CYS A 182 2.331 4.519 0.478 1.00 0.00 O ATOM 146 CB CYS A 182 0.819 7.075 2.341 1.00 0.00 C ATOM 147 SG CYS A 182 0.742 5.751 3.555 1.00 0.00 S ATOM 0 H CYS A 182 1.377 8.816 0.865 1.00 0.00 H new ATOM 0 HA CYS A 182 2.805 6.484 1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 182 1.048 8.016 2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.156 7.194 1.869 1.00 0.00 H new ATOM 152 N LEU A 183 0.693 5.693 -0.531 1.00 0.00 N ATOM 153 CA LEU A 183 0.401 4.751 -1.619 1.00 0.00 C ATOM 154 C LEU A 183 1.547 4.499 -2.667 1.00 0.00 C ATOM 155 O LEU A 183 1.641 3.401 -3.214 1.00 0.00 O ATOM 156 CB LEU A 183 -0.806 5.442 -2.287 1.00 0.00 C ATOM 157 CG LEU A 183 -2.189 5.421 -1.636 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.177 6.181 -2.536 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.731 3.992 -1.447 1.00 0.00 C ATOM 0 H LEU A 183 0.073 6.503 -0.534 1.00 0.00 H new ATOM 0 HA LEU A 183 0.244 3.745 -1.231 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.536 6.489 -2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.914 5.005 -3.279 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.090 5.885 -0.655 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.167 6.171 -2.079 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.842 7.212 -2.655 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.223 5.700 -3.513 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.715 4.035 -0.981 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.810 3.502 -2.417 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -2.052 3.427 -0.809 1.00 0.00 H new ATOM 171 N SER A 184 2.372 5.514 -2.976 1.00 0.00 N ATOM 172 CA SER A 184 3.591 5.344 -3.832 1.00 0.00 C ATOM 173 C SER A 184 4.776 4.580 -3.142 1.00 0.00 C ATOM 174 O SER A 184 5.587 3.973 -3.845 1.00 0.00 O ATOM 175 CB SER A 184 4.046 6.714 -4.378 1.00 0.00 C ATOM 176 OG SER A 184 5.144 6.566 -5.282 1.00 0.00 O ATOM 0 H SER A 184 2.228 6.470 -2.651 1.00 0.00 H new ATOM 0 HA SER A 184 3.294 4.697 -4.658 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.214 7.201 -4.887 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.336 7.361 -3.550 1.00 0.00 H new ATOM 0 HG SER A 184 5.414 7.447 -5.616 1.00 0.00 H new ATOM 182 N LEU A 185 4.920 4.654 -1.806 1.00 0.00 N ATOM 183 CA LEU A 185 5.883 3.799 -1.043 1.00 0.00 C ATOM 184 C LEU A 185 5.470 2.302 -0.929 1.00 0.00 C ATOM 185 O LEU A 185 6.331 1.417 -0.901 1.00 0.00 O ATOM 186 CB LEU A 185 6.128 4.391 0.378 1.00 0.00 C ATOM 187 CG LEU A 185 6.477 5.891 0.524 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.571 6.283 2.007 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.783 6.270 -0.191 1.00 0.00 C ATOM 0 H LEU A 185 4.385 5.295 -1.220 1.00 0.00 H new ATOM 0 HA LEU A 185 6.804 3.812 -1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 185 5.232 4.204 0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.936 3.821 0.835 1.00 0.00 H new ATOM 0 HG LEU A 185 5.668 6.443 0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.817 7.342 2.089 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.615 6.094 2.495 1.00 0.00 H new ATOM 0 HD13 LEU A 185 7.348 5.691 2.491 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.977 7.334 -0.054 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.608 5.694 0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.692 6.051 -1.255 1.00 0.00 H new