USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 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+ -126:sc= 0.0936 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0351 USER MOD Single : A 10 TYR OH : rot 15:sc= -0.279 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.411 6.254 -4.468 1.00 0.00 N ATOM 2 CA GLY A 1 -2.962 6.284 -3.048 1.00 0.00 C ATOM 3 C GLY A 1 -2.303 4.950 -2.693 1.00 0.00 C ATOM 4 O GLY A 1 -1.901 4.195 -3.557 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.014 7.071 -4.975 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.083 5.375 -4.917 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.450 6.295 -4.505 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.258 7.102 -2.895 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.812 6.468 -2.391 1.00 0.00 H new ATOM 8 N CYS A 2 -2.193 4.652 -1.428 1.00 0.00 N ATOM 9 CA CYS A 2 -1.563 3.366 -1.016 1.00 0.00 C ATOM 10 C CYS A 2 -2.122 2.899 0.330 1.00 0.00 C ATOM 11 O CYS A 2 -2.614 1.796 0.460 1.00 0.00 O ATOM 12 CB CYS A 2 -0.068 3.668 -0.896 1.00 0.00 C ATOM 13 SG CYS A 2 0.749 3.323 -2.474 1.00 0.00 S ATOM 0 H CYS A 2 -2.512 5.244 -0.661 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.762 2.570 -1.734 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.081 4.711 -0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.374 3.061 -0.106 1.00 0.00 H new ATOM 18 N CYS A 3 -2.042 3.726 1.334 1.00 0.00 N ATOM 19 CA CYS A 3 -2.560 3.325 2.672 1.00 0.00 C ATOM 20 C CYS A 3 -3.976 2.753 2.547 1.00 0.00 C ATOM 21 O CYS A 3 -4.266 1.681 3.040 1.00 0.00 O ATOM 22 CB CYS A 3 -2.563 4.613 3.490 1.00 0.00 C ATOM 23 SG CYS A 3 -0.924 4.866 4.214 1.00 0.00 S ATOM 0 H CYS A 3 -1.640 4.662 1.286 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.953 2.548 3.138 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.828 5.459 2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.316 4.556 4.276 1.00 0.00 H new ATOM 28 N SER A 4 -4.859 3.459 1.897 1.00 0.00 N ATOM 29 CA SER A 4 -6.252 2.947 1.746 1.00 0.00 C ATOM 30 C SER A 4 -6.345 2.027 0.525 1.00 0.00 C ATOM 31 O SER A 4 -7.418 1.648 0.101 1.00 0.00 O ATOM 32 CB SER A 4 -7.114 4.194 1.548 1.00 0.00 C ATOM 33 OG SER A 4 -6.538 5.006 0.533 1.00 0.00 O ATOM 0 H SER A 4 -4.678 4.365 1.465 1.00 0.00 H new ATOM 0 HA SER A 4 -6.575 2.364 2.608 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.128 3.909 1.270 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.185 4.753 2.481 1.00 0.00 H new ATOM 0 HG SER A 4 -7.089 5.806 0.402 1.00 0.00 H new ATOM 39 N ASP A 5 -5.225 1.669 -0.041 1.00 0.00 N ATOM 40 CA ASP A 5 -5.240 0.776 -1.237 1.00 0.00 C ATOM 41 C ASP A 5 -4.965 -0.673 -0.821 1.00 0.00 C ATOM 42 O ASP A 5 -4.340 -0.920 0.191 1.00 0.00 O ATOM 43 CB ASP A 5 -4.114 1.303 -2.128 1.00 0.00 C ATOM 44 CG ASP A 5 -4.453 1.043 -3.597 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.624 1.106 -3.935 1.00 0.00 O ATOM 46 OD2 ASP A 5 -3.535 0.785 -4.359 1.00 0.00 O ATOM 0 H ASP A 5 -4.298 1.956 0.273 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.203 0.779 -1.747 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.975 2.371 -1.961 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.174 0.815 -1.870 1.00 0.00 H new ATOM 51 N PRO A 6 -5.441 -1.585 -1.625 1.00 0.00 N ATOM 52 CA PRO A 6 -5.248 -3.022 -1.347 1.00 0.00 C ATOM 53 C PRO A 6 -3.895 -3.483 -1.894 1.00 0.00 C ATOM 54 O PRO A 6 -3.332 -4.463 -1.447 1.00 0.00 O ATOM 55 CB PRO A 6 -6.394 -3.683 -2.106 1.00 0.00 C ATOM 56 CG PRO A 6 -6.752 -2.730 -3.210 1.00 0.00 C ATOM 57 CD PRO A 6 -6.198 -1.368 -2.858 1.00 0.00 C ATOM 0 HA PRO A 6 -5.250 -3.265 -0.284 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.092 -4.651 -2.507 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.247 -3.861 -1.451 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.339 -3.075 -4.158 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.834 -2.680 -3.333 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.559 -0.982 -3.653 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.997 -0.641 -2.710 1.00 0.00 H new ATOM 65 N ARG A 7 -3.371 -2.777 -2.858 1.00 0.00 N ATOM 66 CA ARG A 7 -2.052 -3.168 -3.439 1.00 0.00 C ATOM 67 C ARG A 7 -0.922 -2.483 -2.664 1.00 0.00 C ATOM 68 O ARG A 7 0.227 -2.864 -2.752 1.00 0.00 O ATOM 69 CB ARG A 7 -2.071 -2.674 -4.893 1.00 0.00 C ATOM 70 CG ARG A 7 -3.486 -2.750 -5.465 1.00 0.00 C ATOM 71 CD ARG A 7 -3.436 -3.309 -6.887 1.00 0.00 C ATOM 72 NE ARG A 7 -4.633 -4.182 -6.980 1.00 0.00 N ATOM 73 CZ ARG A 7 -5.117 -4.517 -8.146 1.00 0.00 C ATOM 74 NH1 ARG A 7 -4.543 -4.098 -9.241 1.00 0.00 N ATOM 75 NH2 ARG A 7 -6.178 -5.274 -8.218 1.00 0.00 N ATOM 0 H ARG A 7 -3.797 -1.947 -3.269 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.887 -4.244 -3.385 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.708 -1.647 -4.939 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.395 -3.278 -5.498 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.110 -3.385 -4.836 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.941 -1.760 -5.469 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.467 -2.511 -7.629 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.519 -3.872 -7.061 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.080 -4.522 -6.129 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.713 -3.507 -9.188 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.924 -4.362 -10.150 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.628 -5.603 -7.364 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.557 -5.536 -9.128 1.00 0.00 H new ATOM 89 N CYS A 8 -1.247 -1.471 -1.906 1.00 0.00 N ATOM 90 CA CYS A 8 -0.202 -0.749 -1.122 1.00 0.00 C ATOM 91 C CYS A 8 -0.430 -0.957 0.377 1.00 0.00 C ATOM 92 O CYS A 8 -0.071 -0.129 1.191 1.00 0.00 O ATOM 93 CB CYS A 8 -0.402 0.719 -1.485 1.00 0.00 C ATOM 94 SG CYS A 8 1.006 1.319 -2.451 1.00 0.00 S ATOM 0 H CYS A 8 -2.195 -1.111 -1.795 1.00 0.00 H new ATOM 0 HA CYS A 8 0.805 -1.101 -1.344 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.322 0.838 -2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.511 1.314 -0.578 1.00 0.00 H new ATOM 99 N ARG A 9 -1.036 -2.050 0.740 1.00 0.00 N ATOM 100 CA ARG A 9 -1.312 -2.317 2.183 1.00 0.00 C ATOM 101 C ARG A 9 -0.036 -2.194 3.022 1.00 0.00 C ATOM 102 O ARG A 9 -0.082 -1.824 4.179 1.00 0.00 O ATOM 103 CB ARG A 9 -1.839 -3.753 2.220 1.00 0.00 C ATOM 104 CG ARG A 9 -0.843 -4.684 1.526 1.00 0.00 C ATOM 105 CD ARG A 9 -1.582 -5.581 0.530 1.00 0.00 C ATOM 106 NE ARG A 9 -1.554 -6.942 1.141 1.00 0.00 N ATOM 107 CZ ARG A 9 -2.446 -7.288 2.035 1.00 0.00 C ATOM 108 NH1 ARG A 9 -3.369 -6.444 2.410 1.00 0.00 N ATOM 109 NH2 ARG A 9 -2.409 -8.483 2.557 1.00 0.00 N ATOM 0 H ARG A 9 -1.355 -2.776 0.098 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.021 -1.601 2.599 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.989 -4.069 3.252 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.809 -3.808 1.725 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.083 -4.098 1.008 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.325 -5.295 2.266 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.605 -5.239 0.375 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.093 -5.576 -0.444 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.834 -7.608 0.860 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.399 -5.508 2.006 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.060 -6.721 3.107 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.687 -9.143 2.268 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.102 -8.757 3.254 1.00 0.00 H new ATOM 123 N TYR A 10 1.100 -2.505 2.461 1.00 0.00 N ATOM 124 CA TYR A 10 2.362 -2.409 3.248 1.00 0.00 C ATOM 125 C TYR A 10 3.045 -1.062 3.007 1.00 0.00 C ATOM 126 O TYR A 10 3.730 -0.540 3.866 1.00 0.00 O ATOM 127 CB TYR A 10 3.238 -3.552 2.738 1.00 0.00 C ATOM 128 CG TYR A 10 2.463 -4.848 2.789 1.00 0.00 C ATOM 129 CD1 TYR A 10 1.999 -5.337 4.016 1.00 0.00 C ATOM 130 CD2 TYR A 10 2.212 -5.560 1.610 1.00 0.00 C ATOM 131 CE1 TYR A 10 1.283 -6.540 4.064 1.00 0.00 C ATOM 132 CE2 TYR A 10 1.494 -6.763 1.659 1.00 0.00 C ATOM 133 CZ TYR A 10 1.031 -7.252 2.885 1.00 0.00 C ATOM 134 OH TYR A 10 0.326 -8.437 2.934 1.00 0.00 O ATOM 0 H TYR A 10 1.209 -2.820 1.497 1.00 0.00 H new ATOM 0 HA TYR A 10 2.180 -2.481 4.320 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.559 -3.349 1.716 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.139 -3.632 3.346 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.193 -4.787 4.925 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.571 -5.183 0.664 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.925 -6.918 5.010 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.298 -7.312 0.750 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.122 -8.516 3.802 1.00 0.00 H new ATOM 144 N ARG A 11 2.870 -0.496 1.849 1.00 0.00 N ATOM 145 CA ARG A 11 3.517 0.817 1.556 1.00 0.00 C ATOM 146 C ARG A 11 2.672 1.967 2.108 1.00 0.00 C ATOM 147 O ARG A 11 2.463 2.967 1.453 1.00 0.00 O ATOM 148 CB ARG A 11 3.600 0.891 0.031 1.00 0.00 C ATOM 149 CG ARG A 11 4.566 -0.181 -0.478 1.00 0.00 C ATOM 150 CD ARG A 11 3.774 -1.300 -1.158 1.00 0.00 C ATOM 151 NE ARG A 11 4.418 -2.562 -0.700 1.00 0.00 N ATOM 152 CZ ARG A 11 5.608 -2.886 -1.130 1.00 0.00 C ATOM 153 NH1 ARG A 11 6.235 -2.111 -1.974 1.00 0.00 N ATOM 154 NH2 ARG A 11 6.170 -3.988 -0.717 1.00 0.00 N ATOM 0 H ARG A 11 2.308 -0.882 1.091 1.00 0.00 H new ATOM 0 HA ARG A 11 4.500 0.901 2.020 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.612 0.743 -0.406 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.940 1.879 -0.278 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.274 0.257 -1.181 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.148 -0.584 0.351 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.722 -1.268 -0.874 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.814 -1.208 -2.243 1.00 0.00 H new ATOM 0 HE ARG A 11 3.928 -3.175 -0.048 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.795 -1.250 -2.299 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.164 -2.367 -2.308 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.680 -4.595 -0.060 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.099 -4.243 -1.051 1.00 0.00 H new ATOM 168 N CYS A 12 2.192 1.835 3.313 1.00 0.00 N ATOM 169 CA CYS A 12 1.369 2.922 3.913 1.00 0.00 C ATOM 170 C CYS A 12 2.263 3.894 4.688 1.00 0.00 C ATOM 171 O CYS A 12 1.793 4.817 5.320 1.00 0.00 O ATOM 172 CB CYS A 12 0.405 2.203 4.855 1.00 0.00 C ATOM 173 SG CYS A 12 -0.752 3.393 5.587 1.00 0.00 S ATOM 0 H CYS A 12 2.334 1.020 3.909 1.00 0.00 H new ATOM 0 HA CYS A 12 0.842 3.512 3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.146 1.437 4.309 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.963 1.695 5.642 1.00 0.00 H new ATOM 178 N ARG A 13 3.553 3.689 4.645 1.00 0.00 N ATOM 179 CA ARG A 13 4.479 4.599 5.379 1.00 0.00 C ATOM 180 C ARG A 13 5.565 5.127 4.434 1.00 0.00 C ATOM 181 O ARG A 13 5.347 6.048 3.674 1.00 0.00 O ATOM 182 CB ARG A 13 5.094 3.734 6.483 1.00 0.00 C ATOM 183 CG ARG A 13 6.168 2.817 5.888 1.00 0.00 C ATOM 184 CD ARG A 13 7.546 3.257 6.388 1.00 0.00 C ATOM 185 NE ARG A 13 8.151 4.001 5.246 1.00 0.00 N ATOM 186 CZ ARG A 13 8.686 3.352 4.247 1.00 0.00 C ATOM 187 NH1 ARG A 13 8.687 2.047 4.233 1.00 0.00 N ATOM 188 NH2 ARG A 13 9.222 4.011 3.256 1.00 0.00 N ATOM 0 H ARG A 13 4.005 2.931 4.133 1.00 0.00 H new ATOM 0 HA ARG A 13 3.966 5.471 5.786 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.531 4.369 7.254 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.319 3.137 6.964 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.978 1.783 6.175 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.134 2.857 4.799 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.462 3.890 7.271 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.157 2.399 6.668 1.00 0.00 H new ATOM 0 HE ARG A 13 8.147 5.021 5.245 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.268 1.528 5.005 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.106 1.546 3.450 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.222 5.031 3.263 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.640 3.506 2.475 1.00 0.00 H new TER 202 ARG A 13