USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 78 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -2.678 5.826 -1.895 1.00 0.00 N ATOM 9 CA CYS A 2 -2.124 4.455 -1.716 1.00 0.00 C ATOM 10 C CYS A 2 -2.087 4.081 -0.231 1.00 0.00 C ATOM 11 O CYS A 2 -2.857 3.263 0.232 1.00 0.00 O ATOM 12 CB CYS A 2 -0.710 4.532 -2.287 1.00 0.00 C ATOM 13 SG CYS A 2 0.123 2.944 -2.044 1.00 0.00 S ATOM 0 HA CYS A 2 -2.728 3.696 -2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.747 4.777 -3.348 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.150 5.328 -1.796 1.00 0.00 H new ATOM 18 N CYS A 3 -1.194 4.670 0.519 1.00 0.00 N ATOM 19 CA CYS A 3 -1.107 4.342 1.973 1.00 0.00 C ATOM 20 C CYS A 3 -2.491 4.418 2.621 1.00 0.00 C ATOM 21 O CYS A 3 -2.757 3.776 3.618 1.00 0.00 O ATOM 22 CB CYS A 3 -0.189 5.408 2.569 1.00 0.00 C ATOM 23 SG CYS A 3 1.123 4.606 3.524 1.00 0.00 S ATOM 0 H CYS A 3 -0.522 5.363 0.189 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.729 3.333 2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.244 6.016 1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.761 6.080 3.209 1.00 0.00 H new ATOM 0 HG CYS A 3 1.907 5.511 4.030 1.00 0.00 H new ATOM 28 N SER A 4 -3.369 5.203 2.067 1.00 0.00 N ATOM 29 CA SER A 4 -4.733 5.330 2.654 1.00 0.00 C ATOM 30 C SER A 4 -5.633 4.192 2.169 1.00 0.00 C ATOM 31 O SER A 4 -6.803 4.134 2.490 1.00 0.00 O ATOM 32 CB SER A 4 -5.247 6.672 2.150 1.00 0.00 C ATOM 33 OG SER A 4 -5.885 7.362 3.217 1.00 0.00 O ATOM 0 H SER A 4 -3.202 5.764 1.232 1.00 0.00 H new ATOM 0 HA SER A 4 -4.722 5.276 3.743 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.422 7.267 1.759 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.948 6.521 1.329 1.00 0.00 H new ATOM 0 HG SER A 4 -6.215 8.227 2.896 1.00 0.00 H new ATOM 39 N ASP A 5 -5.100 3.287 1.397 1.00 0.00 N ATOM 40 CA ASP A 5 -5.931 2.158 0.893 1.00 0.00 C ATOM 41 C ASP A 5 -5.592 0.869 1.648 1.00 0.00 C ATOM 42 O ASP A 5 -4.933 0.890 2.669 1.00 0.00 O ATOM 43 CB ASP A 5 -5.564 2.028 -0.585 1.00 0.00 C ATOM 44 CG ASP A 5 -6.206 3.171 -1.372 1.00 0.00 C ATOM 45 OD1 ASP A 5 -6.584 4.152 -0.752 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.310 3.047 -2.581 1.00 0.00 O ATOM 0 H ASP A 5 -4.126 3.280 1.093 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.997 2.334 1.035 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.481 2.053 -0.705 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.906 1.068 -0.973 1.00 0.00 H new ATOM 51 N VAL A 6 -6.036 -0.253 1.148 1.00 0.00 N ATOM 52 CA VAL A 6 -5.739 -1.545 1.827 1.00 0.00 C ATOM 53 C VAL A 6 -4.787 -2.375 0.965 1.00 0.00 C ATOM 54 O VAL A 6 -3.953 -3.104 1.465 1.00 0.00 O ATOM 55 CB VAL A 6 -7.090 -2.257 1.973 1.00 0.00 C ATOM 56 CG1 VAL A 6 -7.838 -1.702 3.186 1.00 0.00 C ATOM 57 CG2 VAL A 6 -7.935 -2.044 0.713 1.00 0.00 C ATOM 0 H VAL A 6 -6.593 -0.329 0.297 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.260 -1.399 2.795 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.913 -3.324 2.110 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.797 -2.210 3.286 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.245 -1.866 4.086 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.006 -0.633 3.052 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.892 -2.553 0.826 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.107 -0.978 0.566 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.408 -2.449 -0.151 1.00 0.00 H new ATOM 67 N ARG A 7 -4.903 -2.265 -0.331 1.00 0.00 N ATOM 68 CA ARG A 7 -4.004 -3.039 -1.234 1.00 0.00 C ATOM 69 C ARG A 7 -2.843 -2.153 -1.693 1.00 0.00 C ATOM 70 O ARG A 7 -2.196 -2.417 -2.688 1.00 0.00 O ATOM 71 CB ARG A 7 -4.886 -3.440 -2.416 1.00 0.00 C ATOM 72 CG ARG A 7 -5.961 -4.420 -1.939 1.00 0.00 C ATOM 73 CD ARG A 7 -5.817 -5.747 -2.689 1.00 0.00 C ATOM 74 NE ARG A 7 -4.587 -6.376 -2.129 1.00 0.00 N ATOM 75 CZ ARG A 7 -4.630 -7.003 -0.983 1.00 0.00 C ATOM 76 NH1 ARG A 7 -5.752 -7.081 -0.317 1.00 0.00 N ATOM 77 NH2 ARG A 7 -3.548 -7.554 -0.503 1.00 0.00 N ATOM 0 H ARG A 7 -5.584 -1.671 -0.804 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.565 -3.910 -0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.352 -2.556 -2.853 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.280 -3.900 -3.197 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.866 -4.585 -0.866 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.952 -4.000 -2.110 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.689 -6.383 -2.537 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.724 -5.585 -3.763 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.708 -6.317 -2.643 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.598 -6.652 -0.691 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.781 -7.571 0.577 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.672 -7.495 -1.022 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.579 -8.044 0.391 1.00 0.00 H new ATOM 91 N CYS A 8 -2.578 -1.104 -0.964 1.00 0.00 N ATOM 92 CA CYS A 8 -1.460 -0.185 -1.333 1.00 0.00 C ATOM 93 C CYS A 8 -0.841 0.398 -0.060 1.00 0.00 C ATOM 94 O CYS A 8 -0.912 1.584 0.194 1.00 0.00 O ATOM 95 CB CYS A 8 -2.115 0.918 -2.162 1.00 0.00 C ATOM 96 SG CYS A 8 -0.880 1.671 -3.249 1.00 0.00 S ATOM 0 H CYS A 8 -3.091 -0.841 -0.122 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.665 -0.687 -1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.933 0.506 -2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.546 1.674 -1.505 1.00 0.00 H new ATOM 101 N ARG A 9 -0.249 -0.435 0.750 1.00 0.00 N ATOM 102 CA ARG A 9 0.362 0.058 2.021 1.00 0.00 C ATOM 103 C ARG A 9 1.879 0.198 1.870 1.00 0.00 C ATOM 104 O ARG A 9 2.513 0.969 2.563 1.00 0.00 O ATOM 105 CB ARG A 9 0.039 -1.007 3.086 1.00 0.00 C ATOM 106 CG ARG A 9 -1.236 -1.778 2.717 1.00 0.00 C ATOM 107 CD ARG A 9 -0.856 -3.079 2.003 1.00 0.00 C ATOM 108 NE ARG A 9 -1.725 -4.125 2.612 1.00 0.00 N ATOM 109 CZ ARG A 9 -1.518 -4.518 3.840 1.00 0.00 C ATOM 110 NH1 ARG A 9 -0.546 -4.001 4.542 1.00 0.00 N ATOM 111 NH2 ARG A 9 -2.285 -5.436 4.367 1.00 0.00 N ATOM 0 H ARG A 9 -0.161 -1.438 0.588 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.030 1.038 2.293 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.875 -1.701 3.178 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.088 -0.529 4.058 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.813 -1.998 3.615 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.869 -1.168 2.072 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.025 -3.003 0.929 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.199 -3.312 2.144 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.484 -4.535 2.068 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.056 -3.287 4.132 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.388 -4.311 5.501 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.043 -5.843 3.819 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.126 -5.745 5.326 1.00 0.00 H new ATOM 125 N TYR A 10 2.469 -0.552 0.983 1.00 0.00 N ATOM 126 CA TYR A 10 3.948 -0.472 0.801 1.00 0.00 C ATOM 127 C TYR A 10 4.317 0.567 -0.265 1.00 0.00 C ATOM 128 O TYR A 10 5.258 1.321 -0.110 1.00 0.00 O ATOM 129 CB TYR A 10 4.358 -1.875 0.346 1.00 0.00 C ATOM 130 CG TYR A 10 4.237 -2.841 1.498 1.00 0.00 C ATOM 131 CD1 TYR A 10 3.024 -3.496 1.735 1.00 0.00 C ATOM 132 CD2 TYR A 10 5.340 -3.089 2.322 1.00 0.00 C ATOM 133 CE1 TYR A 10 2.913 -4.398 2.798 1.00 0.00 C ATOM 134 CE2 TYR A 10 5.229 -3.992 3.385 1.00 0.00 C ATOM 135 CZ TYR A 10 4.015 -4.647 3.623 1.00 0.00 C ATOM 136 OH TYR A 10 3.907 -5.540 4.670 1.00 0.00 O ATOM 0 H TYR A 10 1.993 -1.218 0.375 1.00 0.00 H new ATOM 0 HA TYR A 10 4.455 -0.165 1.716 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.725 -2.199 -0.480 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.383 -1.862 -0.024 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.173 -3.305 1.097 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.277 -2.584 2.138 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.976 -4.903 2.982 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.080 -4.184 4.022 1.00 0.00 H new ATOM 0 HH TYR A 10 4.764 -5.597 5.141 1.00 0.00 H new ATOM 146 N ARG A 11 3.592 0.606 -1.350 1.00 0.00 N ATOM 147 CA ARG A 11 3.911 1.586 -2.431 1.00 0.00 C ATOM 148 C ARG A 11 3.948 3.015 -1.877 1.00 0.00 C ATOM 149 O ARG A 11 4.508 3.907 -2.482 1.00 0.00 O ATOM 150 CB ARG A 11 2.777 1.439 -3.447 1.00 0.00 C ATOM 151 CG ARG A 11 3.358 1.348 -4.863 1.00 0.00 C ATOM 152 CD ARG A 11 4.435 0.258 -4.926 1.00 0.00 C ATOM 153 NE ARG A 11 3.941 -0.837 -4.044 1.00 0.00 N ATOM 154 CZ ARG A 11 2.933 -1.580 -4.418 1.00 0.00 C ATOM 155 NH1 ARG A 11 2.361 -1.380 -5.575 1.00 0.00 N ATOM 156 NH2 ARG A 11 2.498 -2.526 -3.633 1.00 0.00 N ATOM 0 H ARG A 11 2.792 0.002 -1.536 1.00 0.00 H new ATOM 0 HA ARG A 11 4.889 1.397 -2.873 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.192 0.546 -3.226 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.100 2.290 -3.376 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.564 1.126 -5.576 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.785 2.309 -5.151 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.578 -0.094 -5.947 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.398 0.636 -4.581 1.00 0.00 H new ATOM 0 HE ARG A 11 4.391 -1.007 -3.145 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.701 -0.641 -6.191 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.575 -1.962 -5.863 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.944 -2.685 -2.730 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.711 -3.107 -3.922 1.00 0.00 H new