USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 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 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 -1.372 -0.180 -15.651 1.00 0.00 N ATOM 8 CA CYS A 2 -0.192 -0.140 -14.735 1.00 0.00 C ATOM 9 C CYS A 2 -0.341 1.018 -13.743 1.00 0.00 C ATOM 10 O CYS A 2 -0.600 2.142 -14.126 1.00 0.00 O ATOM 11 CB CYS A 2 1.015 0.096 -15.646 1.00 0.00 C ATOM 12 SG CYS A 2 1.293 -1.364 -16.682 1.00 0.00 S ATOM 0 HA CYS A 2 -0.090 -1.056 -14.153 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.844 0.971 -16.273 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.901 0.302 -15.046 1.00 0.00 H new ATOM 17 N ARG A 3 -0.166 0.756 -12.476 1.00 0.00 N ATOM 18 CA ARG A 3 -0.288 1.851 -11.470 1.00 0.00 C ATOM 19 C ARG A 3 1.094 2.438 -11.193 1.00 0.00 C ATOM 20 O ARG A 3 2.102 1.823 -11.479 1.00 0.00 O ATOM 21 CB ARG A 3 -0.853 1.192 -10.211 1.00 0.00 C ATOM 22 CG ARG A 3 -2.352 1.479 -10.109 1.00 0.00 C ATOM 23 CD ARG A 3 -3.128 0.407 -10.877 1.00 0.00 C ATOM 24 NE ARG A 3 -4.563 0.717 -10.626 1.00 0.00 N ATOM 25 CZ ARG A 3 -5.432 -0.251 -10.520 1.00 0.00 C ATOM 26 NH1 ARG A 3 -5.366 -1.278 -11.323 1.00 0.00 N ATOM 27 NH2 ARG A 3 -6.366 -0.191 -9.610 1.00 0.00 N ATOM 0 H ARG A 3 0.055 -0.164 -12.095 1.00 0.00 H new ATOM 0 HA ARG A 3 -0.930 2.662 -11.813 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -0.680 0.116 -10.243 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.339 1.572 -9.328 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -2.661 1.489 -9.064 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -2.573 2.466 -10.516 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -2.897 0.439 -11.942 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -2.873 -0.593 -10.526 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.867 1.687 -10.537 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.635 -1.324 -12.033 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.045 -2.035 -11.240 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.416 0.612 -8.983 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.046 -0.947 -9.526 1.00 0.00 H new ATOM 41 N VAL A 4 1.151 3.620 -10.646 1.00 0.00 N ATOM 42 CA VAL A 4 2.477 4.235 -10.363 1.00 0.00 C ATOM 43 C VAL A 4 2.417 5.123 -9.115 1.00 0.00 C ATOM 44 O VAL A 4 1.858 6.201 -9.135 1.00 0.00 O ATOM 45 CB VAL A 4 2.801 5.077 -11.605 1.00 0.00 C ATOM 46 CG1 VAL A 4 1.733 6.155 -11.796 1.00 0.00 C ATOM 47 CG2 VAL A 4 4.171 5.743 -11.429 1.00 0.00 C ATOM 0 H VAL A 4 0.342 4.184 -10.384 1.00 0.00 H new ATOM 0 HA VAL A 4 3.237 3.479 -10.167 1.00 0.00 H new ATOM 0 HB VAL A 4 2.818 4.429 -12.481 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.969 6.749 -12.679 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.759 5.683 -11.926 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.709 6.802 -10.919 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.401 6.341 -12.311 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.152 6.386 -10.549 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.935 4.976 -11.301 1.00 0.00 H new ATOM 57 N VAL A 5 3.029 4.695 -8.043 1.00 0.00 N ATOM 58 CA VAL A 5 3.051 5.536 -6.822 1.00 0.00 C ATOM 59 C VAL A 5 4.336 6.360 -6.861 1.00 0.00 C ATOM 60 O VAL A 5 5.410 5.844 -7.128 1.00 0.00 O ATOM 61 CB VAL A 5 3.058 4.581 -5.620 1.00 0.00 C ATOM 62 CG1 VAL A 5 1.631 4.142 -5.295 1.00 0.00 C ATOM 63 CG2 VAL A 5 3.912 3.339 -5.897 1.00 0.00 C ATOM 0 H VAL A 5 3.512 3.800 -7.965 1.00 0.00 H new ATOM 0 HA VAL A 5 2.194 6.206 -6.754 1.00 0.00 H new ATOM 0 HB VAL A 5 3.488 5.117 -4.774 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.644 3.465 -4.441 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.027 5.017 -5.055 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.202 3.631 -6.157 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.895 2.684 -5.026 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.511 2.806 -6.759 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.939 3.642 -6.103 1.00 0.00 H new ATOM 73 N ARG A 6 4.247 7.637 -6.620 1.00 0.00 N ATOM 74 CA ARG A 6 5.479 8.475 -6.708 1.00 0.00 C ATOM 75 C ARG A 6 6.377 8.231 -5.502 1.00 0.00 C ATOM 76 O ARG A 6 6.021 8.475 -4.367 1.00 0.00 O ATOM 77 CB ARG A 6 5.000 9.931 -6.754 1.00 0.00 C ATOM 78 CG ARG A 6 4.019 10.211 -5.614 1.00 0.00 C ATOM 79 CD ARG A 6 4.220 11.645 -5.119 1.00 0.00 C ATOM 80 NE ARG A 6 5.224 11.542 -4.022 1.00 0.00 N ATOM 81 CZ ARG A 6 4.848 11.681 -2.780 1.00 0.00 C ATOM 82 NH1 ARG A 6 3.853 10.975 -2.318 1.00 0.00 N ATOM 83 NH2 ARG A 6 5.468 12.525 -2.000 1.00 0.00 N ATOM 0 H ARG A 6 3.391 8.133 -6.370 1.00 0.00 H new ATOM 0 HA ARG A 6 6.069 8.230 -7.591 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.855 10.603 -6.679 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.520 10.132 -7.712 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.994 10.072 -5.958 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.180 9.506 -4.798 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.577 12.292 -5.920 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.284 12.072 -4.758 1.00 0.00 H new ATOM 0 HE ARG A 6 6.204 11.363 -4.242 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.370 10.315 -2.927 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.558 11.083 -1.347 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.247 13.076 -2.361 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.174 12.633 -1.029 1.00 0.00 H new ATOM 97 N GLY A 7 7.545 7.714 -5.767 1.00 0.00 N ATOM 98 CA GLY A 7 8.509 7.394 -4.685 1.00 0.00 C ATOM 99 C GLY A 7 8.902 5.924 -4.832 1.00 0.00 C ATOM 100 O GLY A 7 10.051 5.554 -4.690 1.00 0.00 O ATOM 0 H GLY A 7 7.875 7.497 -6.707 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.389 8.034 -4.755 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.061 7.574 -3.708 1.00 0.00 H new ATOM 104 N ASP A 8 7.940 5.089 -5.140 1.00 0.00 N ATOM 105 CA ASP A 8 8.226 3.634 -5.326 1.00 0.00 C ATOM 106 C ASP A 8 7.210 3.037 -6.303 1.00 0.00 C ATOM 107 O ASP A 8 6.398 2.208 -5.936 1.00 0.00 O ATOM 108 CB ASP A 8 8.077 3.015 -3.933 1.00 0.00 C ATOM 109 CG ASP A 8 9.220 3.494 -3.035 1.00 0.00 C ATOM 110 OD1 ASP A 8 10.326 3.014 -3.215 1.00 0.00 O ATOM 111 OD2 ASP A 8 8.970 4.334 -2.188 1.00 0.00 O ATOM 0 H ASP A 8 6.964 5.355 -5.271 1.00 0.00 H new ATOM 0 HA ASP A 8 9.218 3.447 -5.738 1.00 0.00 H new ATOM 0 HB2 ASP A 8 7.117 3.297 -3.499 1.00 0.00 H new ATOM 0 HB3 ASP A 8 8.088 1.927 -4.004 1.00 0.00 H new ATOM 116 N TYR A 9 7.226 3.468 -7.538 1.00 0.00 N ATOM 117 CA TYR A 9 6.222 2.936 -8.523 1.00 0.00 C ATOM 118 C TYR A 9 6.767 1.762 -9.348 1.00 0.00 C ATOM 119 O TYR A 9 7.956 1.609 -9.548 1.00 0.00 O ATOM 120 CB TYR A 9 5.845 4.105 -9.455 1.00 0.00 C ATOM 121 CG TYR A 9 7.015 5.036 -9.712 1.00 0.00 C ATOM 122 CD1 TYR A 9 8.234 4.538 -10.185 1.00 0.00 C ATOM 123 CD2 TYR A 9 6.865 6.410 -9.483 1.00 0.00 C ATOM 124 CE1 TYR A 9 9.302 5.413 -10.426 1.00 0.00 C ATOM 125 CE2 TYR A 9 7.931 7.284 -9.726 1.00 0.00 C ATOM 126 CZ TYR A 9 9.149 6.786 -10.195 1.00 0.00 C ATOM 127 OH TYR A 9 10.201 7.648 -10.435 1.00 0.00 O ATOM 0 H TYR A 9 7.880 4.157 -7.909 1.00 0.00 H new ATOM 0 HA TYR A 9 5.358 2.551 -7.982 1.00 0.00 H new ATOM 0 HB2 TYR A 9 5.484 3.708 -10.404 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.024 4.670 -9.012 1.00 0.00 H new ATOM 0 HD1 TYR A 9 8.352 3.480 -10.364 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.925 6.796 -9.118 1.00 0.00 H new ATOM 0 HE1 TYR A 9 10.243 5.028 -10.790 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.812 8.343 -9.551 1.00 0.00 H new ATOM 0 HH TYR A 9 9.927 8.565 -10.224 1.00 0.00 H new ATOM 137 N LEU A 10 5.871 0.941 -9.834 1.00 0.00 N ATOM 138 CA LEU A 10 6.251 -0.232 -10.676 1.00 0.00 C ATOM 139 C LEU A 10 5.213 -0.368 -11.798 1.00 0.00 C ATOM 140 O LEU A 10 4.460 -1.319 -11.847 1.00 0.00 O ATOM 141 CB LEU A 10 6.191 -1.455 -9.750 1.00 0.00 C ATOM 142 CG LEU A 10 6.997 -1.200 -8.475 1.00 0.00 C ATOM 143 CD1 LEU A 10 6.829 -2.390 -7.527 1.00 0.00 C ATOM 144 CD2 LEU A 10 8.478 -1.037 -8.823 1.00 0.00 C ATOM 0 H LEU A 10 4.868 1.038 -9.678 1.00 0.00 H new ATOM 0 HA LEU A 10 7.241 -0.130 -11.121 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.154 -1.675 -9.494 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.584 -2.330 -10.267 1.00 0.00 H new ATOM 0 HG LEU A 10 6.637 -0.290 -7.995 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.402 -2.213 -6.616 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.775 -2.509 -7.276 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.191 -3.296 -8.013 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.048 -0.856 -7.912 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.841 -1.946 -9.303 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.601 -0.193 -9.502 1.00 0.00 H new ATOM 156 N ASP A 11 5.144 0.597 -12.678 1.00 0.00 N ATOM 157 CA ASP A 11 4.124 0.547 -13.772 1.00 0.00 C ATOM 158 C ASP A 11 4.693 -0.099 -15.039 1.00 0.00 C ATOM 159 O ASP A 11 5.034 0.577 -15.988 1.00 0.00 O ATOM 160 CB ASP A 11 3.765 2.014 -14.033 1.00 0.00 C ATOM 161 CG ASP A 11 5.009 2.788 -14.484 1.00 0.00 C ATOM 162 OD1 ASP A 11 6.094 2.233 -14.406 1.00 0.00 O ATOM 163 OD2 ASP A 11 4.855 3.924 -14.901 1.00 0.00 O ATOM 0 H ASP A 11 5.749 1.418 -12.688 1.00 0.00 H new ATOM 0 HA ASP A 11 3.259 -0.054 -13.491 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.991 2.077 -14.798 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.356 2.463 -13.128 1.00 0.00 H new ATOM 168 N CYS A 12 4.771 -1.410 -15.059 1.00 0.00 N ATOM 169 CA CYS A 12 5.293 -2.151 -16.259 1.00 0.00 C ATOM 170 C CYS A 12 6.250 -1.287 -17.090 1.00 0.00 C ATOM 171 O CYS A 12 6.130 -1.209 -18.297 1.00 0.00 O ATOM 172 CB CYS A 12 4.055 -2.527 -17.083 1.00 0.00 C ATOM 173 SG CYS A 12 3.107 -1.043 -17.511 1.00 0.00 S ATOM 0 H CYS A 12 4.491 -2.009 -14.283 1.00 0.00 H new ATOM 0 HA CYS A 12 5.866 -3.027 -15.955 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.359 -3.047 -17.992 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.428 -3.216 -16.516 1.00 0.00 H new