USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 1 GLY N :NH3+ 180:sc= 0 (180deg=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 1 N GLY A 1 -4.411 6.550 -2.764 1.00 0.00 N ATOM 2 CA GLY A 1 -3.633 6.497 -1.492 1.00 0.00 C ATOM 3 C GLY A 1 -3.216 5.052 -1.208 1.00 0.00 C ATOM 4 O GLY A 1 -4.031 4.153 -1.188 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.694 7.532 -2.957 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.822 6.200 -3.546 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.260 5.956 -2.677 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.751 7.133 -1.566 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.235 6.881 -0.669 1.00 0.00 H new ATOM 8 N CYS A 2 -1.950 4.822 -0.986 1.00 0.00 N ATOM 9 CA CYS A 2 -1.482 3.435 -0.703 1.00 0.00 C ATOM 10 C CYS A 2 -2.011 2.958 0.654 1.00 0.00 C ATOM 11 O CYS A 2 -2.320 1.798 0.837 1.00 0.00 O ATOM 12 CB CYS A 2 0.045 3.526 -0.676 1.00 0.00 C ATOM 13 SG CYS A 2 0.700 3.216 -2.335 1.00 0.00 S ATOM 0 H CYS A 2 -1.220 5.534 -0.988 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.837 2.725 -1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.355 4.512 -0.330 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.451 2.799 0.028 1.00 0.00 H new ATOM 18 N CYS A 3 -2.113 3.842 1.608 1.00 0.00 N ATOM 19 CA CYS A 3 -2.617 3.435 2.952 1.00 0.00 C ATOM 20 C CYS A 3 -4.028 2.848 2.842 1.00 0.00 C ATOM 21 O CYS A 3 -4.442 2.050 3.658 1.00 0.00 O ATOM 22 CB CYS A 3 -2.631 4.723 3.776 1.00 0.00 C ATOM 23 SG CYS A 3 -1.036 4.924 4.610 1.00 0.00 S ATOM 0 H CYS A 3 -1.870 4.828 1.516 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.994 2.665 3.408 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.826 5.579 3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.436 4.689 4.510 1.00 0.00 H new ATOM 28 N SER A 4 -4.772 3.240 1.842 1.00 0.00 N ATOM 29 CA SER A 4 -6.156 2.702 1.688 1.00 0.00 C ATOM 30 C SER A 4 -6.217 1.705 0.527 1.00 0.00 C ATOM 31 O SER A 4 -7.124 0.900 0.434 1.00 0.00 O ATOM 32 CB SER A 4 -7.025 3.922 1.389 1.00 0.00 C ATOM 33 OG SER A 4 -6.604 4.508 0.163 1.00 0.00 O ATOM 0 H SER A 4 -4.483 3.907 1.127 1.00 0.00 H new ATOM 0 HA SER A 4 -6.489 2.170 2.579 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.073 3.630 1.325 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.945 4.647 2.199 1.00 0.00 H new ATOM 0 HG SER A 4 -7.160 5.291 -0.034 1.00 0.00 H new ATOM 39 N ASP A 5 -5.261 1.750 -0.360 1.00 0.00 N ATOM 40 CA ASP A 5 -5.267 0.807 -1.514 1.00 0.00 C ATOM 41 C ASP A 5 -4.973 -0.619 -1.037 1.00 0.00 C ATOM 42 O ASP A 5 -4.322 -0.815 -0.028 1.00 0.00 O ATOM 43 CB ASP A 5 -4.152 1.310 -2.434 1.00 0.00 C ATOM 44 CG ASP A 5 -4.498 0.983 -3.888 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.644 1.169 -4.260 1.00 0.00 O ATOM 46 OD2 ASP A 5 -3.609 0.550 -4.603 1.00 0.00 O ATOM 0 H ASP A 5 -4.475 2.400 -0.335 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.232 0.775 -2.020 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.025 2.386 -2.313 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.205 0.845 -2.162 1.00 0.00 H new ATOM 51 N PRO A 6 -5.466 -1.571 -1.783 1.00 0.00 N ATOM 52 CA PRO A 6 -5.258 -2.992 -1.439 1.00 0.00 C ATOM 53 C PRO A 6 -3.894 -3.448 -1.953 1.00 0.00 C ATOM 54 O PRO A 6 -3.301 -4.377 -1.441 1.00 0.00 O ATOM 55 CB PRO A 6 -6.386 -3.704 -2.179 1.00 0.00 C ATOM 56 CG PRO A 6 -6.746 -2.806 -3.326 1.00 0.00 C ATOM 57 CD PRO A 6 -6.253 -1.414 -3.005 1.00 0.00 C ATOM 0 HA PRO A 6 -5.271 -3.192 -0.368 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.065 -4.683 -2.534 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.243 -3.867 -1.525 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.292 -3.167 -4.249 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.825 -2.801 -3.482 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.647 -1.011 -3.817 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.084 -0.725 -2.855 1.00 0.00 H new ATOM 65 N ARG A 7 -3.390 -2.790 -2.960 1.00 0.00 N ATOM 66 CA ARG A 7 -2.058 -3.172 -3.511 1.00 0.00 C ATOM 67 C ARG A 7 -0.948 -2.534 -2.669 1.00 0.00 C ATOM 68 O ARG A 7 0.198 -2.932 -2.725 1.00 0.00 O ATOM 69 CB ARG A 7 -2.038 -2.609 -4.932 1.00 0.00 C ATOM 70 CG ARG A 7 -3.347 -2.958 -5.643 1.00 0.00 C ATOM 71 CD ARG A 7 -3.053 -3.320 -7.102 1.00 0.00 C ATOM 72 NE ARG A 7 -4.349 -3.133 -7.813 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.464 -3.478 -9.067 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.446 -3.994 -9.703 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.599 -3.308 -9.688 1.00 0.00 N ATOM 0 H ARG A 7 -3.843 -2.004 -3.426 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.897 -4.250 -3.500 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.906 -1.527 -4.903 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.192 -3.019 -5.484 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.835 -3.793 -5.141 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.035 -2.113 -5.598 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.277 -2.678 -7.520 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.699 -4.347 -7.190 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.148 -2.735 -7.319 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.558 -4.128 -9.220 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.539 -4.262 -10.683 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.396 -2.906 -9.194 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.690 -3.577 -10.668 1.00 0.00 H new ATOM 89 N CYS A 8 -1.288 -1.544 -1.891 1.00 0.00 N ATOM 90 CA CYS A 8 -0.265 -0.868 -1.040 1.00 0.00 C ATOM 91 C CYS A 8 -0.543 -1.153 0.438 1.00 0.00 C ATOM 92 O CYS A 8 -0.401 -0.294 1.284 1.00 0.00 O ATOM 93 CB CYS A 8 -0.444 0.616 -1.322 1.00 0.00 C ATOM 94 SG CYS A 8 0.878 1.205 -2.408 1.00 0.00 S ATOM 0 H CYS A 8 -2.234 -1.172 -1.807 1.00 0.00 H new ATOM 0 HA CYS A 8 0.746 -1.213 -1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.414 0.791 -1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.434 1.176 -0.387 1.00 0.00 H new ATOM 99 N ARG A 9 -0.952 -2.350 0.740 1.00 0.00 N ATOM 100 CA ARG A 9 -1.264 -2.718 2.153 1.00 0.00 C ATOM 101 C ARG A 9 -0.293 -2.046 3.132 1.00 0.00 C ATOM 102 O ARG A 9 -0.704 -1.436 4.099 1.00 0.00 O ATOM 103 CB ARG A 9 -1.116 -4.241 2.210 1.00 0.00 C ATOM 104 CG ARG A 9 0.213 -4.661 1.575 1.00 0.00 C ATOM 105 CD ARG A 9 0.151 -6.147 1.213 1.00 0.00 C ATOM 106 NE ARG A 9 1.348 -6.387 0.359 1.00 0.00 N ATOM 107 CZ ARG A 9 1.553 -7.569 -0.164 1.00 0.00 C ATOM 108 NH1 ARG A 9 0.715 -8.543 0.067 1.00 0.00 N ATOM 109 NH2 ARG A 9 2.599 -7.776 -0.916 1.00 0.00 N ATOM 0 H ARG A 9 -1.086 -3.101 0.063 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.262 -2.388 2.441 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.158 -4.580 3.245 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.945 -4.715 1.685 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.408 -4.065 0.683 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.035 -4.477 2.267 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.172 -6.772 2.106 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.769 -6.385 0.679 1.00 0.00 H new ATOM 0 HE ARG A 9 2.008 -5.630 0.182 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.102 -8.384 0.656 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.877 -9.463 -0.342 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.256 -7.017 -1.096 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.760 -8.697 -1.324 1.00 0.00 H new ATOM 123 N TYR A 10 0.985 -2.155 2.898 1.00 0.00 N ATOM 124 CA TYR A 10 1.963 -1.521 3.831 1.00 0.00 C ATOM 125 C TYR A 10 2.866 -0.539 3.081 1.00 0.00 C ATOM 126 O TYR A 10 3.562 0.257 3.679 1.00 0.00 O ATOM 127 CB TYR A 10 2.788 -2.684 4.386 1.00 0.00 C ATOM 128 CG TYR A 10 2.018 -3.368 5.487 1.00 0.00 C ATOM 129 CD1 TYR A 10 2.123 -2.905 6.805 1.00 0.00 C ATOM 130 CD2 TYR A 10 1.200 -4.464 5.194 1.00 0.00 C ATOM 131 CE1 TYR A 10 1.410 -3.539 7.829 1.00 0.00 C ATOM 132 CE2 TYR A 10 0.486 -5.100 6.217 1.00 0.00 C ATOM 133 CZ TYR A 10 0.591 -4.637 7.535 1.00 0.00 C ATOM 134 OH TYR A 10 -0.112 -5.262 8.544 1.00 0.00 O ATOM 0 H TYR A 10 1.395 -2.652 2.107 1.00 0.00 H new ATOM 0 HA TYR A 10 1.467 -0.953 4.618 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.015 -3.394 3.591 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.741 -2.318 4.768 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.754 -2.058 7.031 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.119 -4.820 4.178 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.491 -3.182 8.845 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.145 -5.947 5.990 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.632 -6.004 8.170 1.00 0.00 H new ATOM 144 N ARG A 11 2.866 -0.593 1.780 1.00 0.00 N ATOM 145 CA ARG A 11 3.732 0.336 0.997 1.00 0.00 C ATOM 146 C ARG A 11 3.079 1.717 0.886 1.00 0.00 C ATOM 147 O ARG A 11 2.788 2.190 -0.195 1.00 0.00 O ATOM 148 CB ARG A 11 3.856 -0.310 -0.381 1.00 0.00 C ATOM 149 CG ARG A 11 4.240 -1.783 -0.222 1.00 0.00 C ATOM 150 CD ARG A 11 4.505 -2.393 -1.598 1.00 0.00 C ATOM 151 NE ARG A 11 5.990 -2.439 -1.714 1.00 0.00 N ATOM 152 CZ ARG A 11 6.561 -2.481 -2.890 1.00 0.00 C ATOM 153 NH1 ARG A 11 5.834 -2.493 -3.975 1.00 0.00 N ATOM 154 NH2 ARG A 11 7.861 -2.510 -2.978 1.00 0.00 N ATOM 0 H ARG A 11 2.306 -1.238 1.223 1.00 0.00 H new ATOM 0 HA ARG A 11 4.703 0.487 1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.912 -0.225 -0.920 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.609 0.211 -0.972 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.128 -1.873 0.404 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.439 -2.326 0.280 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.071 -3.389 -1.679 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.065 -1.788 -2.391 1.00 0.00 H new ATOM 0 HE ARG A 11 6.565 -2.438 -0.871 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.817 -2.470 -3.907 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.284 -2.526 -4.890 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.430 -2.500 -2.131 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.310 -2.543 -3.893 1.00 0.00 H new ATOM 168 N CYS A 12 2.854 2.374 1.993 1.00 0.00 N ATOM 169 CA CYS A 12 2.229 3.729 1.938 1.00 0.00 C ATOM 170 C CYS A 12 3.314 4.804 1.836 1.00 0.00 C ATOM 171 O CYS A 12 3.033 5.985 1.829 1.00 0.00 O ATOM 172 CB CYS A 12 1.453 3.868 3.249 1.00 0.00 C ATOM 173 SG CYS A 12 0.275 5.236 3.106 1.00 0.00 S ATOM 0 H CYS A 12 3.075 2.034 2.929 1.00 0.00 H new ATOM 0 HA CYS A 12 1.579 3.849 1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.925 2.941 3.473 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.141 4.050 4.075 1.00 0.00 H new ATOM 178 N ARG A 13 4.552 4.400 1.753 1.00 0.00 N ATOM 179 CA ARG A 13 5.658 5.395 1.646 1.00 0.00 C ATOM 180 C ARG A 13 6.614 5.001 0.518 1.00 0.00 C ATOM 181 O ARG A 13 6.493 3.944 -0.070 1.00 0.00 O ATOM 182 CB ARG A 13 6.371 5.339 2.998 1.00 0.00 C ATOM 183 CG ARG A 13 5.872 6.482 3.883 1.00 0.00 C ATOM 184 CD ARG A 13 7.043 7.073 4.671 1.00 0.00 C ATOM 185 NE ARG A 13 8.082 7.378 3.649 1.00 0.00 N ATOM 186 CZ ARG A 13 7.921 8.383 2.830 1.00 0.00 C ATOM 187 NH1 ARG A 13 6.851 9.127 2.905 1.00 0.00 N ATOM 188 NH2 ARG A 13 8.834 8.644 1.935 1.00 0.00 N ATOM 0 H ARG A 13 4.846 3.423 1.755 1.00 0.00 H new ATOM 0 HA ARG A 13 5.294 6.397 1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.182 4.381 3.482 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.449 5.418 2.857 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.408 7.254 3.269 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.107 6.117 4.568 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.743 7.972 5.209 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.415 6.367 5.413 1.00 0.00 H new ATOM 0 HE ARG A 13 8.921 6.801 3.588 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.137 8.925 3.605 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.729 9.911 2.264 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.671 8.064 1.876 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.711 9.428 1.294 1.00 0.00 H new TER 202 ARG A 13