USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 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 14 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 1.669 1.931 -3.451 1.00 0.00 N ATOM 11 CA PHE A 12 2.909 1.522 -2.791 1.00 0.00 C ATOM 12 C PHE A 12 3.979 2.604 -2.898 1.00 0.00 C ATOM 13 O PHE A 12 3.722 3.689 -3.427 1.00 0.00 O ATOM 14 CB PHE A 12 3.418 0.159 -3.294 1.00 0.00 C ATOM 15 CG PHE A 12 2.670 -1.007 -2.690 1.00 0.00 C ATOM 16 CD1 PHE A 12 1.492 -1.478 -3.250 1.00 0.00 C ATOM 17 CD2 PHE A 12 3.149 -1.623 -1.543 1.00 0.00 C ATOM 18 CE1 PHE A 12 0.812 -2.538 -2.680 1.00 0.00 C ATOM 19 CE2 PHE A 12 2.472 -2.683 -0.972 1.00 0.00 C ATOM 20 CZ PHE A 12 1.304 -3.140 -1.541 1.00 0.00 C ATOM 0 HA PHE A 12 2.679 1.393 -1.733 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.326 0.120 -4.379 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.478 0.064 -3.061 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.101 -1.011 -4.142 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.063 -1.269 -1.090 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.104 -2.895 -3.127 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.858 -3.153 -0.080 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.774 -3.969 -1.096 1.00 0.00 H new ATOM 30 N ARG A 13 5.162 2.319 -2.383 1.00 0.00 N ATOM 31 CA ARG A 13 6.230 3.320 -2.323 1.00 0.00 C ATOM 32 C ARG A 13 7.120 3.268 -3.557 1.00 0.00 C ATOM 33 O ARG A 13 7.555 2.193 -3.982 1.00 0.00 O ATOM 34 CB ARG A 13 7.084 3.177 -1.036 1.00 0.00 C ATOM 35 CG ARG A 13 6.400 3.649 0.261 1.00 0.00 C ATOM 36 CD ARG A 13 5.129 2.865 0.572 1.00 0.00 C ATOM 37 NE ARG A 13 4.582 3.190 1.887 1.00 0.00 N ATOM 38 CZ ARG A 13 3.284 3.125 2.207 1.00 0.00 C ATOM 39 NH1 ARG A 13 2.373 2.846 1.276 1.00 0.00 N ATOM 40 NH2 ARG A 13 2.898 3.354 3.457 1.00 0.00 N ATOM 0 H ARG A 13 5.414 1.408 -2.000 1.00 0.00 H new ATOM 0 HA ARG A 13 5.741 4.294 -2.297 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.364 2.130 -0.920 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.007 3.742 -1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.097 3.548 1.093 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.157 4.708 0.175 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.380 3.074 -0.192 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.343 1.797 0.524 1.00 0.00 H new ATOM 0 HE ARG A 13 5.235 3.487 2.612 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.663 2.680 0.312 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.386 2.798 1.527 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.590 3.579 4.171 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.909 3.305 3.703 1.00 0.00 H new ATOM 54 N SER A 14 7.386 4.435 -4.122 1.00 0.00 N ATOM 55 CA SER A 14 8.216 4.562 -5.313 1.00 0.00 C ATOM 56 C SER A 14 9.657 4.119 -5.029 1.00 0.00 C ATOM 57 O SER A 14 10.160 4.310 -3.921 1.00 0.00 O ATOM 58 CB SER A 14 8.204 6.015 -5.787 1.00 0.00 C ATOM 59 OG SER A 14 6.876 6.485 -5.940 1.00 0.00 O ATOM 0 H SER A 14 7.032 5.324 -3.768 1.00 0.00 H new ATOM 0 HA SER A 14 7.809 3.916 -6.091 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.735 6.640 -5.069 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.735 6.097 -6.736 1.00 0.00 H new ATOM 0 HG SER A 14 6.892 7.417 -6.242 1.00 0.00 H new ATOM 65 N PRO A 15 10.341 3.529 -6.024 1.00 0.00 N ATOM 66 CA PRO A 15 9.790 3.283 -7.349 1.00 0.00 C ATOM 67 C PRO A 15 9.083 1.925 -7.435 1.00 0.00 C ATOM 68 O PRO A 15 9.623 0.905 -6.999 1.00 0.00 O ATOM 69 CB PRO A 15 11.035 3.285 -8.258 1.00 0.00 C ATOM 70 CG PRO A 15 12.229 3.301 -7.335 1.00 0.00 C ATOM 71 CD PRO A 15 11.717 3.068 -5.939 1.00 0.00 C ATOM 0 HA PRO A 15 9.039 4.024 -7.623 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.050 2.404 -8.899 1.00 0.00 H new ATOM 0 HB3 PRO A 15 11.037 4.156 -8.913 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.943 2.527 -7.617 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.751 4.256 -7.399 1.00 0.00 H new ATOM 0 HD2 PRO A 15 11.775 2.017 -5.656 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.288 3.629 -5.199 1.00 0.00 H new ATOM 79 N CYS A 16 7.886 1.916 -7.979 1.00 0.00 N ATOM 80 CA CYS A 16 7.128 0.692 -8.133 1.00 0.00 C ATOM 81 C CYS A 16 6.585 0.577 -9.583 1.00 0.00 C ATOM 82 O CYS A 16 5.790 1.418 -10.011 1.00 0.00 O ATOM 83 CB CYS A 16 5.976 0.698 -7.123 1.00 0.00 C ATOM 84 SG CYS A 16 5.377 2.378 -6.713 1.00 0.00 S ATOM 0 H CYS A 16 7.412 2.750 -8.325 1.00 0.00 H new ATOM 0 HA CYS A 16 7.770 -0.169 -7.946 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.148 0.113 -7.524 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.302 0.203 -6.208 1.00 0.00 H new ATOM 89 N ALA A 17 7.016 -0.452 -10.343 1.00 0.00 N ATOM 90 CA ALA A 17 6.576 -0.611 -11.718 1.00 0.00 C ATOM 91 C ALA A 17 6.142 -2.052 -12.000 1.00 0.00 C ATOM 92 O ALA A 17 6.688 -2.994 -11.420 1.00 0.00 O ATOM 93 CB ALA A 17 7.687 -0.198 -12.671 1.00 0.00 C ATOM 0 H ALA A 17 7.662 -1.172 -10.019 1.00 0.00 H new ATOM 0 HA ALA A 17 5.712 0.034 -11.875 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.348 -0.321 -13.700 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.947 0.846 -12.496 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.563 -0.823 -12.501 1.00 0.00 H new ATOM 99 N PRO A 18 5.150 -2.248 -12.888 1.00 0.00 N ATOM 100 CA PRO A 18 4.441 -1.157 -13.538 1.00 0.00 C ATOM 101 C PRO A 18 3.227 -0.689 -12.722 1.00 0.00 C ATOM 102 O PRO A 18 2.805 0.464 -12.824 1.00 0.00 O ATOM 103 CB PRO A 18 4.006 -1.768 -14.868 1.00 0.00 C ATOM 104 CG PRO A 18 3.901 -3.242 -14.620 1.00 0.00 C ATOM 105 CD PRO A 18 4.687 -3.560 -13.364 1.00 0.00 C ATOM 0 HA PRO A 18 5.060 -0.267 -13.651 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.051 -1.357 -15.194 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.731 -1.553 -15.653 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.858 -3.536 -14.502 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.295 -3.801 -15.469 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.065 -4.057 -12.620 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.524 -4.225 -13.575 1.00 0.00 H new ATOM 113 N PHE A 19 2.669 -1.590 -11.916 1.00 0.00 N ATOM 114 CA PHE A 19 1.551 -1.244 -11.050 1.00 0.00 C ATOM 115 C PHE A 19 2.060 -1.031 -9.641 1.00 0.00 C ATOM 116 O PHE A 19 2.933 -1.762 -9.173 1.00 0.00 O ATOM 117 CB PHE A 19 0.456 -2.331 -11.058 1.00 0.00 C ATOM 118 CG PHE A 19 0.143 -2.894 -12.419 1.00 0.00 C ATOM 119 CD1 PHE A 19 0.140 -4.263 -12.632 1.00 0.00 C ATOM 120 CD2 PHE A 19 -0.141 -2.053 -13.485 1.00 0.00 C ATOM 121 CE1 PHE A 19 -0.139 -4.783 -13.882 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.421 -2.566 -14.735 1.00 0.00 C ATOM 123 CZ PHE A 19 -0.418 -3.934 -14.935 1.00 0.00 C ATOM 0 H PHE A 19 2.974 -2.561 -11.847 1.00 0.00 H new ATOM 0 HA PHE A 19 1.100 -0.327 -11.429 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.767 -3.146 -10.405 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.457 -1.912 -10.634 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.358 -4.931 -11.812 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.143 -0.984 -13.335 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.139 -5.852 -14.035 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.642 -1.900 -15.556 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.633 -4.338 -15.913 1.00 0.00 H new ATOM 133 N CYS A 20 1.534 -0.041 -8.973 1.00 0.00 N ATOM 134 CA CYS A 20 1.978 0.280 -7.651 1.00 0.00 C ATOM 135 C CYS A 20 0.816 0.213 -6.667 1.00 0.00 C ATOM 136 O CYS A 20 0.270 1.239 -6.259 1.00 0.00 O ATOM 137 CB CYS A 20 2.605 1.668 -7.656 1.00 0.00 C ATOM 138 SG CYS A 20 3.461 2.103 -6.125 1.00 0.00 S ATOM 0 H CYS A 20 0.791 0.560 -9.329 1.00 0.00 H new ATOM 0 HA CYS A 20 2.725 -0.447 -7.333 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.311 1.732 -8.484 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.825 2.406 -7.845 1.00 0.00 H new