USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 161:sc= -0.449 (180deg=-0.618) USER MOD Single : A 4 TYR OH : rot 30:sc= 0.399 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 73:sc= 1.22 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.808 0.198 2.031 1.00 0.00 N ATOM 2 CA GLY A 1 -8.287 -0.693 3.031 1.00 0.00 C ATOM 3 C GLY A 1 -7.303 -1.688 2.476 1.00 0.00 C ATOM 4 O GLY A 1 -7.450 -2.897 2.675 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.688 0.631 2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.803 -0.109 3.814 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.113 -1.229 3.498 1.00 0.00 H new ATOM 8 N ARG A 2 -6.313 -1.192 1.767 1.00 0.00 N ATOM 9 CA ARG A 2 -5.255 -2.027 1.218 1.00 0.00 C ATOM 10 C ARG A 2 -3.929 -1.323 1.317 1.00 0.00 C ATOM 11 O ARG A 2 -3.709 -0.318 0.635 1.00 0.00 O ATOM 12 CB ARG A 2 -5.496 -2.368 -0.254 1.00 0.00 C ATOM 13 CG ARG A 2 -6.597 -3.365 -0.539 1.00 0.00 C ATOM 14 CD ARG A 2 -6.767 -3.518 -2.038 1.00 0.00 C ATOM 15 NE ARG A 2 -7.219 -2.258 -2.635 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.812 -1.730 -3.798 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.832 -2.295 -4.505 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.356 -0.599 -4.216 1.00 0.00 N ATOM 0 H ARG A 2 -6.214 -0.200 1.552 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.251 -2.948 1.802 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.724 -1.445 -0.786 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.567 -2.755 -0.672 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.355 -4.328 -0.090 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.531 -3.029 -0.089 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.822 -3.822 -2.488 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.489 -4.307 -2.249 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.915 -1.728 -2.111 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.379 -3.143 -4.163 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.535 -1.879 -5.388 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.075 -0.141 -3.655 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.057 -0.185 -5.099 1.00 0.00 H new ATOM 32 N CYS A 3 -3.065 -1.811 2.158 1.00 0.00 N ATOM 33 CA CYS A 3 -1.738 -1.273 2.240 1.00 0.00 C ATOM 34 C CYS A 3 -0.779 -2.199 1.553 1.00 0.00 C ATOM 35 O CYS A 3 -0.747 -3.396 1.831 1.00 0.00 O ATOM 36 CB CYS A 3 -1.318 -1.035 3.688 1.00 0.00 C ATOM 37 SG CYS A 3 -2.190 0.348 4.500 1.00 0.00 S ATOM 0 H CYS A 3 -3.255 -2.582 2.798 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.726 -0.305 1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.493 -1.946 4.260 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.246 -0.841 3.717 1.00 0.00 H new ATOM 42 N TYR A 4 -0.038 -1.669 0.637 1.00 0.00 N ATOM 43 CA TYR A 4 0.925 -2.438 -0.081 1.00 0.00 C ATOM 44 C TYR A 4 2.290 -2.134 0.450 1.00 0.00 C ATOM 45 O TYR A 4 2.658 -0.962 0.616 1.00 0.00 O ATOM 46 CB TYR A 4 0.820 -2.180 -1.590 1.00 0.00 C ATOM 47 CG TYR A 4 -0.461 -2.724 -2.202 1.00 0.00 C ATOM 48 CD1 TYR A 4 -0.492 -3.993 -2.765 1.00 0.00 C ATOM 49 CD2 TYR A 4 -1.635 -1.984 -2.199 1.00 0.00 C ATOM 50 CE1 TYR A 4 -1.650 -4.506 -3.306 1.00 0.00 C ATOM 51 CE2 TYR A 4 -2.797 -2.493 -2.743 1.00 0.00 C ATOM 52 CZ TYR A 4 -2.801 -3.752 -3.293 1.00 0.00 C ATOM 53 OH TYR A 4 -3.961 -4.264 -3.827 1.00 0.00 O ATOM 0 H TYR A 4 -0.083 -0.687 0.364 1.00 0.00 H new ATOM 0 HA TYR A 4 0.728 -3.500 0.065 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.876 -1.107 -1.774 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.676 -2.634 -2.090 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.409 -4.589 -2.779 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -1.640 -0.995 -1.765 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.655 -5.496 -3.738 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.701 -1.903 -2.736 1.00 0.00 H new ATOM 0 HH TYR A 4 -3.963 -5.239 -3.730 1.00 0.00 H new ATOM 63 N LYS A 5 3.016 -3.176 0.762 1.00 0.00 N ATOM 64 CA LYS A 5 4.331 -3.047 1.326 1.00 0.00 C ATOM 65 C LYS A 5 5.355 -2.634 0.290 1.00 0.00 C ATOM 66 O LYS A 5 5.759 -3.413 -0.592 1.00 0.00 O ATOM 67 CB LYS A 5 4.732 -4.311 2.103 1.00 0.00 C ATOM 68 CG LYS A 5 4.576 -5.613 1.341 1.00 0.00 C ATOM 69 CD LYS A 5 4.849 -6.792 2.242 1.00 0.00 C ATOM 70 CE LYS A 5 4.573 -8.105 1.538 1.00 0.00 C ATOM 71 NZ LYS A 5 4.697 -9.247 2.460 1.00 0.00 N ATOM 0 H LYS A 5 2.709 -4.140 0.631 1.00 0.00 H new ATOM 0 HA LYS A 5 4.303 -2.234 2.052 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.772 -4.213 2.414 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.132 -4.366 3.011 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.567 -5.684 0.935 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.262 -5.629 0.494 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.888 -6.766 2.572 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.229 -6.720 3.135 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.570 -8.087 1.112 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.269 -8.228 0.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.502 -10.130 1.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.662 -9.277 2.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.015 -9.141 3.238 1.00 0.00 H new ATOM 85 N SER A 6 5.689 -1.399 0.357 1.00 0.00 N ATOM 86 CA SER A 6 6.646 -0.780 -0.479 1.00 0.00 C ATOM 87 C SER A 6 7.225 0.366 0.314 1.00 0.00 C ATOM 88 O SER A 6 6.796 0.584 1.457 1.00 0.00 O ATOM 89 CB SER A 6 5.936 -0.283 -1.740 1.00 0.00 C ATOM 90 OG SER A 6 4.781 0.491 -1.409 1.00 0.00 O ATOM 0 H SER A 6 5.278 -0.758 1.035 1.00 0.00 H new ATOM 0 HA SER A 6 7.441 -1.459 -0.787 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.623 0.319 -2.334 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.643 -1.134 -2.356 1.00 0.00 H new ATOM 0 HG SER A 6 5.061 1.361 -1.056 1.00 0.00 H new ATOM 96 N LYS A 7 8.182 1.068 -0.208 1.00 0.00 N ATOM 97 CA LYS A 7 8.683 2.232 0.473 1.00 0.00 C ATOM 98 C LYS A 7 8.583 3.463 -0.431 1.00 0.00 C ATOM 99 O LYS A 7 9.272 3.539 -1.447 1.00 0.00 O ATOM 100 CB LYS A 7 10.109 2.001 1.023 1.00 0.00 C ATOM 101 CG LYS A 7 11.141 1.546 -0.001 1.00 0.00 C ATOM 102 CD LYS A 7 12.464 1.241 0.667 1.00 0.00 C ATOM 103 CE LYS A 7 13.496 0.763 -0.333 1.00 0.00 C ATOM 104 NZ LYS A 7 14.769 0.398 0.320 1.00 0.00 N ATOM 0 H LYS A 7 8.633 0.861 -1.099 1.00 0.00 H new ATOM 0 HA LYS A 7 8.057 2.422 1.345 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.459 2.928 1.478 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.057 1.256 1.817 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.778 0.659 -0.520 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.279 2.322 -0.754 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.832 2.134 1.172 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.319 0.479 1.433 1.00 0.00 H new ATOM 0 HE2 LYS A 7 13.105 -0.099 -0.874 1.00 0.00 H new ATOM 0 HE3 LYS A 7 13.677 1.546 -1.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 15.448 0.076 -0.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 15.155 1.227 0.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 14.601 -0.367 1.005 1.00 0.00 H new ATOM 118 N PRO A 8 7.673 4.417 -0.141 1.00 0.00 N ATOM 119 CA PRO A 8 6.732 4.351 1.004 1.00 0.00 C ATOM 120 C PRO A 8 5.557 3.372 0.733 1.00 0.00 C ATOM 121 O PRO A 8 5.295 3.020 -0.431 1.00 0.00 O ATOM 122 CB PRO A 8 6.208 5.792 1.092 1.00 0.00 C ATOM 123 CG PRO A 8 6.275 6.299 -0.304 1.00 0.00 C ATOM 124 CD PRO A 8 7.486 5.658 -0.925 1.00 0.00 C ATOM 0 HA PRO A 8 7.207 3.989 1.916 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.188 5.821 1.476 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.819 6.396 1.763 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.371 6.040 -0.856 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.358 7.386 -0.320 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.327 5.443 -1.982 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.359 6.307 -0.860 1.00 0.00 H new ATOM 132 N PRO A 9 4.867 2.887 1.790 1.00 0.00 N ATOM 133 CA PRO A 9 3.753 1.953 1.641 1.00 0.00 C ATOM 134 C PRO A 9 2.524 2.653 1.089 1.00 0.00 C ATOM 135 O PRO A 9 2.095 3.689 1.620 1.00 0.00 O ATOM 136 CB PRO A 9 3.481 1.455 3.075 1.00 0.00 C ATOM 137 CG PRO A 9 4.620 1.964 3.898 1.00 0.00 C ATOM 138 CD PRO A 9 5.110 3.198 3.207 1.00 0.00 C ATOM 0 HA PRO A 9 3.985 1.145 0.947 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.529 1.832 3.447 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.428 0.367 3.109 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.297 2.188 4.915 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.411 1.218 3.972 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.565 4.086 3.527 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.165 3.383 3.407 1.00 0.00 H new ATOM 146 N ILE A 10 1.979 2.123 0.035 1.00 0.00 N ATOM 147 CA ILE A 10 0.820 2.717 -0.579 1.00 0.00 C ATOM 148 C ILE A 10 -0.441 2.130 0.034 1.00 0.00 C ATOM 149 O ILE A 10 -0.697 0.930 -0.075 1.00 0.00 O ATOM 150 CB ILE A 10 0.823 2.534 -2.122 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.107 3.149 -2.719 1.00 0.00 C ATOM 152 CG2 ILE A 10 -0.420 3.184 -2.740 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.224 3.026 -4.226 1.00 0.00 C ATOM 0 H ILE A 10 2.317 1.276 -0.422 1.00 0.00 H new ATOM 0 HA ILE A 10 0.847 3.790 -0.388 1.00 0.00 H new ATOM 0 HB ILE A 10 0.802 1.469 -2.352 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.148 4.204 -2.449 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.971 2.669 -2.260 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.403 3.047 -3.821 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.316 2.719 -2.329 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.426 4.249 -2.509 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.156 3.485 -4.557 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.218 1.973 -4.507 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.382 3.532 -4.699 1.00 0.00 H new ATOM 165 N CYS A 11 -1.187 2.954 0.707 1.00 0.00 N ATOM 166 CA CYS A 11 -2.404 2.529 1.335 1.00 0.00 C ATOM 167 C CYS A 11 -3.593 3.128 0.645 1.00 0.00 C ATOM 168 O CYS A 11 -3.807 4.338 0.683 1.00 0.00 O ATOM 169 CB CYS A 11 -2.423 2.872 2.822 1.00 0.00 C ATOM 170 SG CYS A 11 -1.186 1.978 3.821 1.00 0.00 S ATOM 0 H CYS A 11 -0.969 3.942 0.837 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.455 1.444 1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.258 3.943 2.937 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.415 2.658 3.219 1.00 0.00 H new ATOM 175 N PHE A 12 -4.340 2.290 -0.005 1.00 0.00 N ATOM 176 CA PHE A 12 -5.538 2.703 -0.666 1.00 0.00 C ATOM 177 C PHE A 12 -6.651 2.834 0.345 1.00 0.00 C ATOM 178 O PHE A 12 -6.822 1.943 1.194 1.00 0.00 O ATOM 179 CB PHE A 12 -5.944 1.749 -1.782 1.00 0.00 C ATOM 180 CG PHE A 12 -5.003 1.738 -2.948 1.00 0.00 C ATOM 181 CD1 PHE A 12 -5.230 2.572 -4.028 1.00 0.00 C ATOM 182 CD2 PHE A 12 -3.901 0.910 -2.969 1.00 0.00 C ATOM 183 CE1 PHE A 12 -4.376 2.576 -5.108 1.00 0.00 C ATOM 184 CE2 PHE A 12 -3.044 0.909 -4.048 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.280 1.746 -5.116 1.00 0.00 C ATOM 0 H PHE A 12 -4.134 1.295 -0.092 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.345 3.669 -1.132 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.014 0.740 -1.376 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.939 2.021 -2.134 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.088 3.228 -4.024 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.708 0.256 -2.132 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.567 3.229 -5.947 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.187 0.252 -4.056 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.605 1.750 -5.959 1.00 0.00 H new ATOM 195 N PRO A 13 -7.390 3.959 0.287 1.00 0.00 N ATOM 196 CA PRO A 13 -8.507 4.292 1.204 1.00 0.00 C ATOM 197 C PRO A 13 -9.500 3.139 1.436 1.00 0.00 C ATOM 198 O PRO A 13 -10.132 3.065 2.493 1.00 0.00 O ATOM 199 CB PRO A 13 -9.210 5.442 0.488 1.00 0.00 C ATOM 200 CG PRO A 13 -8.144 6.105 -0.303 1.00 0.00 C ATOM 201 CD PRO A 13 -7.179 5.026 -0.706 1.00 0.00 C ATOM 0 HA PRO A 13 -8.132 4.526 2.200 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.011 5.077 -0.155 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.663 6.133 1.199 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.562 6.599 -1.180 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.643 6.873 0.287 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.378 4.673 -1.718 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.150 5.386 -0.690 1.00 0.00 H new ATOM 209 N ASP A 14 -9.628 2.244 0.459 1.00 0.00 N ATOM 210 CA ASP A 14 -10.530 1.085 0.571 1.00 0.00 C ATOM 211 C ASP A 14 -10.031 0.052 1.582 1.00 0.00 C ATOM 212 O ASP A 14 -10.757 -0.866 1.945 1.00 0.00 O ATOM 213 CB ASP A 14 -10.809 0.408 -0.786 1.00 0.00 C ATOM 214 CG ASP A 14 -9.590 -0.188 -1.446 1.00 0.00 C ATOM 215 OD1 ASP A 14 -9.166 -1.288 -1.072 1.00 0.00 O ATOM 216 OD2 ASP A 14 -9.057 0.432 -2.393 1.00 0.00 O ATOM 0 H ASP A 14 -9.120 2.294 -0.424 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.472 1.492 0.938 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.550 -0.378 -0.641 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.251 1.142 -1.461 1.00 0.00 H new