USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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+ -178:sc= -0.158! (180deg=-0.334!) 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 4.443 1.739 -5.646 1.00 0.00 N ATOM 2 CA GLY A 1 3.487 2.504 -4.794 1.00 0.00 C ATOM 3 C GLY A 1 2.282 1.623 -4.465 1.00 0.00 C ATOM 4 O GLY A 1 2.418 0.549 -3.912 1.00 0.00 O ATOM 0 H1 GLY A 1 5.279 2.326 -5.842 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.736 0.874 -5.148 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.981 1.483 -6.542 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.978 2.825 -3.875 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.161 3.405 -5.313 1.00 0.00 H new ATOM 8 N CYS A 2 1.104 2.071 -4.805 1.00 0.00 N ATOM 9 CA CYS A 2 -0.125 1.270 -4.527 1.00 0.00 C ATOM 10 C CYS A 2 -0.291 0.992 -3.026 1.00 0.00 C ATOM 11 O CYS A 2 -1.160 0.242 -2.627 1.00 0.00 O ATOM 12 CB CYS A 2 0.078 -0.035 -5.296 1.00 0.00 C ATOM 13 SG CYS A 2 -1.325 -1.139 -4.999 1.00 0.00 S ATOM 0 H CYS A 2 0.938 2.965 -5.267 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.027 1.800 -4.833 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.173 0.170 -6.362 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.004 -0.515 -4.980 1.00 0.00 H new ATOM 18 N CYS A 3 0.517 1.585 -2.187 1.00 0.00 N ATOM 19 CA CYS A 3 0.365 1.336 -0.725 1.00 0.00 C ATOM 20 C CYS A 3 -1.030 1.767 -0.268 1.00 0.00 C ATOM 21 O CYS A 3 -1.497 1.381 0.785 1.00 0.00 O ATOM 22 CB CYS A 3 1.438 2.190 -0.054 1.00 0.00 C ATOM 23 SG CYS A 3 2.091 1.307 1.384 1.00 0.00 S ATOM 0 H CYS A 3 1.268 2.224 -2.448 1.00 0.00 H new ATOM 0 HA CYS A 3 0.477 0.282 -0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.241 2.405 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.018 3.148 0.253 1.00 0.00 H new ATOM 28 N SER A 4 -1.698 2.566 -1.055 1.00 0.00 N ATOM 29 CA SER A 4 -3.065 3.023 -0.673 1.00 0.00 C ATOM 30 C SER A 4 -4.017 1.827 -0.590 1.00 0.00 C ATOM 31 O SER A 4 -4.852 1.746 0.289 1.00 0.00 O ATOM 32 CB SER A 4 -3.490 3.972 -1.793 1.00 0.00 C ATOM 33 OG SER A 4 -2.747 5.179 -1.689 1.00 0.00 O ATOM 0 H SER A 4 -1.356 2.923 -1.947 1.00 0.00 H new ATOM 0 HA SER A 4 -3.083 3.510 0.302 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.318 3.508 -2.764 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.558 4.181 -1.724 1.00 0.00 H new ATOM 0 HG SER A 4 -3.015 5.791 -2.406 1.00 0.00 H new ATOM 39 N GLU A 5 -3.896 0.896 -1.497 1.00 0.00 N ATOM 40 CA GLU A 5 -4.792 -0.295 -1.469 1.00 0.00 C ATOM 41 C GLU A 5 -3.991 -1.546 -1.094 1.00 0.00 C ATOM 42 O GLU A 5 -2.784 -1.572 -1.226 1.00 0.00 O ATOM 43 CB GLU A 5 -5.334 -0.416 -2.892 1.00 0.00 C ATOM 44 CG GLU A 5 -6.397 0.657 -3.128 1.00 0.00 C ATOM 45 CD GLU A 5 -7.013 0.467 -4.516 1.00 0.00 C ATOM 46 OE1 GLU A 5 -6.586 -0.440 -5.213 1.00 0.00 O ATOM 47 OE2 GLU A 5 -7.900 1.230 -4.859 1.00 0.00 O ATOM 0 H GLU A 5 -3.215 0.909 -2.256 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.592 -0.194 -0.735 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.523 -0.304 -3.612 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.762 -1.407 -3.046 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -7.171 0.592 -2.363 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.952 1.649 -3.048 1.00 0.00 H new ATOM 54 N PRO A 6 -4.698 -2.546 -0.641 1.00 0.00 N ATOM 55 CA PRO A 6 -4.048 -3.819 -0.246 1.00 0.00 C ATOM 56 C PRO A 6 -3.564 -4.574 -1.485 1.00 0.00 C ATOM 57 O PRO A 6 -2.699 -5.425 -1.407 1.00 0.00 O ATOM 58 CB PRO A 6 -5.159 -4.585 0.467 1.00 0.00 C ATOM 59 CG PRO A 6 -6.431 -4.021 -0.083 1.00 0.00 C ATOM 60 CD PRO A 6 -6.152 -2.588 -0.459 1.00 0.00 C ATOM 0 HA PRO A 6 -3.170 -3.677 0.384 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.086 -5.656 0.275 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.102 -4.450 1.547 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.761 -4.590 -0.952 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.229 -4.077 0.657 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.677 -2.305 -1.372 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.477 -1.900 0.322 1.00 0.00 H new ATOM 68 N ARG A 7 -4.110 -4.263 -2.631 1.00 0.00 N ATOM 69 CA ARG A 7 -3.674 -4.956 -3.878 1.00 0.00 C ATOM 70 C ARG A 7 -2.152 -5.097 -3.888 1.00 0.00 C ATOM 71 O ARG A 7 -1.613 -6.167 -4.082 1.00 0.00 O ATOM 72 CB ARG A 7 -4.127 -4.042 -5.018 1.00 0.00 C ATOM 73 CG ARG A 7 -5.648 -3.885 -4.975 1.00 0.00 C ATOM 74 CD ARG A 7 -6.250 -4.368 -6.298 1.00 0.00 C ATOM 75 NE ARG A 7 -7.686 -4.624 -5.995 1.00 0.00 N ATOM 76 CZ ARG A 7 -8.561 -4.686 -6.964 1.00 0.00 C ATOM 77 NH1 ARG A 7 -8.181 -4.524 -8.203 1.00 0.00 N ATOM 78 NH2 ARG A 7 -9.818 -4.908 -6.693 1.00 0.00 N ATOM 0 H ARG A 7 -4.838 -3.560 -2.757 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.095 -5.958 -3.965 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.648 -3.067 -4.928 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.821 -4.461 -5.977 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.060 -4.459 -4.145 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.912 -2.841 -4.803 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.139 -3.617 -7.080 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.754 -5.272 -6.651 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.987 -4.751 -5.029 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.199 -4.349 -8.417 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.866 -4.573 -8.957 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.117 -5.033 -5.726 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.502 -4.957 -7.448 1.00 0.00 H new ATOM 92 N CYS A 8 -1.459 -4.014 -3.675 1.00 0.00 N ATOM 93 CA CYS A 8 0.032 -4.063 -3.667 1.00 0.00 C ATOM 94 C CYS A 8 0.571 -3.168 -2.548 1.00 0.00 C ATOM 95 O CYS A 8 1.312 -2.235 -2.785 1.00 0.00 O ATOM 96 CB CYS A 8 0.514 -3.548 -5.044 1.00 0.00 C ATOM 97 SG CYS A 8 -0.845 -2.821 -6.010 1.00 0.00 S ATOM 0 H CYS A 8 -1.862 -3.092 -3.505 1.00 0.00 H new ATOM 0 HA CYS A 8 0.390 -5.077 -3.491 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.296 -2.802 -4.899 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.958 -4.371 -5.604 1.00 0.00 H new ATOM 102 N ARG A 9 0.202 -3.448 -1.327 1.00 0.00 N ATOM 103 CA ARG A 9 0.687 -2.620 -0.187 1.00 0.00 C ATOM 104 C ARG A 9 2.144 -2.982 0.139 1.00 0.00 C ATOM 105 O ARG A 9 2.737 -2.452 1.059 1.00 0.00 O ATOM 106 CB ARG A 9 -0.283 -2.952 0.967 1.00 0.00 C ATOM 107 CG ARG A 9 0.421 -3.706 2.106 1.00 0.00 C ATOM 108 CD ARG A 9 0.793 -5.116 1.642 1.00 0.00 C ATOM 109 NE ARG A 9 0.476 -5.996 2.801 1.00 0.00 N ATOM 110 CZ ARG A 9 1.283 -6.047 3.828 1.00 0.00 C ATOM 111 NH1 ARG A 9 2.375 -5.333 3.843 1.00 0.00 N ATOM 112 NH2 ARG A 9 0.997 -6.818 4.843 1.00 0.00 N ATOM 0 H ARG A 9 -0.417 -4.217 -1.070 1.00 0.00 H new ATOM 0 HA ARG A 9 0.693 -1.550 -0.394 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.716 -2.030 1.355 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.107 -3.555 0.587 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.317 -3.166 2.413 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.232 -3.760 2.977 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.223 -5.405 0.759 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.848 -5.179 1.375 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.373 -6.561 2.793 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.602 -4.732 3.051 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.002 -5.376 4.647 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.145 -7.379 4.833 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.626 -6.859 5.645 1.00 0.00 H new ATOM 126 N TYR A 10 2.721 -3.879 -0.613 1.00 0.00 N ATOM 127 CA TYR A 10 4.135 -4.280 -0.355 1.00 0.00 C ATOM 128 C TYR A 10 5.100 -3.369 -1.121 1.00 0.00 C ATOM 129 O TYR A 10 6.147 -3.002 -0.627 1.00 0.00 O ATOM 130 CB TYR A 10 4.238 -5.710 -0.891 1.00 0.00 C ATOM 131 CG TYR A 10 3.840 -6.698 0.177 1.00 0.00 C ATOM 132 CD1 TYR A 10 4.803 -7.197 1.059 1.00 0.00 C ATOM 133 CD2 TYR A 10 2.512 -7.125 0.274 1.00 0.00 C ATOM 134 CE1 TYR A 10 4.439 -8.123 2.042 1.00 0.00 C ATOM 135 CE2 TYR A 10 2.145 -8.050 1.256 1.00 0.00 C ATOM 136 CZ TYR A 10 3.109 -8.551 2.141 1.00 0.00 C ATOM 137 OH TYR A 10 2.748 -9.466 3.110 1.00 0.00 O ATOM 0 H TYR A 10 2.274 -4.353 -1.397 1.00 0.00 H new ATOM 0 HA TYR A 10 4.394 -4.207 0.701 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.594 -5.827 -1.762 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.258 -5.910 -1.220 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.829 -6.867 0.981 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.770 -6.740 -0.410 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.183 -8.508 2.724 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.119 -8.378 1.332 1.00 0.00 H new ATOM 0 HH TYR A 10 1.789 -9.654 3.041 1.00 0.00 H new ATOM 147 N ARG A 11 4.763 -3.022 -2.334 1.00 0.00 N ATOM 148 CA ARG A 11 5.671 -2.160 -3.144 1.00 0.00 C ATOM 149 C ARG A 11 5.356 -0.672 -2.938 1.00 0.00 C ATOM 150 O ARG A 11 5.204 0.074 -3.885 1.00 0.00 O ATOM 151 CB ARG A 11 5.406 -2.568 -4.596 1.00 0.00 C ATOM 152 CG ARG A 11 5.415 -4.096 -4.718 1.00 0.00 C ATOM 153 CD ARG A 11 6.858 -4.607 -4.669 1.00 0.00 C ATOM 154 NE ARG A 11 7.035 -5.135 -3.287 1.00 0.00 N ATOM 155 CZ ARG A 11 8.033 -5.933 -3.011 1.00 0.00 C ATOM 156 NH1 ARG A 11 8.883 -6.268 -3.944 1.00 0.00 N ATOM 157 NH2 ARG A 11 8.183 -6.397 -1.800 1.00 0.00 N ATOM 0 H ARG A 11 3.898 -3.298 -2.799 1.00 0.00 H new ATOM 0 HA ARG A 11 6.714 -2.292 -2.858 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.444 -2.174 -4.924 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.166 -2.138 -5.248 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.834 -4.539 -3.909 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.943 -4.399 -5.652 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.026 -5.385 -5.413 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.567 -3.806 -4.879 1.00 0.00 H new ATOM 0 HE ARG A 11 6.376 -4.873 -2.554 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.769 -5.907 -4.891 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.661 -6.891 -3.726 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.521 -6.137 -1.069 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.962 -7.020 -1.585 1.00 0.00 H new ATOM 171 N CYS A 12 5.266 -0.233 -1.711 1.00 0.00 N ATOM 172 CA CYS A 12 4.973 1.209 -1.453 1.00 0.00 C ATOM 173 C CYS A 12 6.144 2.083 -1.918 1.00 0.00 C ATOM 174 O CYS A 12 6.936 2.549 -1.123 1.00 0.00 O ATOM 175 CB CYS A 12 4.803 1.314 0.062 1.00 0.00 C ATOM 176 SG CYS A 12 3.547 0.136 0.617 1.00 0.00 S ATOM 0 H CYS A 12 5.382 -0.808 -0.877 1.00 0.00 H new ATOM 0 HA CYS A 12 4.088 1.550 -1.991 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.751 1.110 0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.511 2.328 0.336 1.00 0.00 H new ATOM 181 N ARG A 13 6.260 2.308 -3.198 1.00 0.00 N ATOM 182 CA ARG A 13 7.378 3.150 -3.719 1.00 0.00 C ATOM 183 C ARG A 13 8.710 2.409 -3.575 1.00 0.00 C ATOM 184 O ARG A 13 9.748 3.009 -3.385 1.00 0.00 O ATOM 185 CB ARG A 13 7.375 4.413 -2.854 1.00 0.00 C ATOM 186 CG ARG A 13 7.514 5.646 -3.752 1.00 0.00 C ATOM 187 CD ARG A 13 8.384 6.697 -3.057 1.00 0.00 C ATOM 188 NE ARG A 13 9.658 6.718 -3.830 1.00 0.00 N ATOM 189 CZ ARG A 13 9.723 7.344 -4.976 1.00 0.00 C ATOM 190 NH1 ARG A 13 8.670 7.954 -5.451 1.00 0.00 N ATOM 191 NH2 ARG A 13 10.841 7.358 -5.648 1.00 0.00 N ATOM 0 H ARG A 13 5.627 1.944 -3.910 1.00 0.00 H new ATOM 0 HA ARG A 13 7.253 3.384 -4.776 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.451 4.471 -2.279 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.195 4.378 -2.137 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.960 5.364 -4.706 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.530 6.061 -3.970 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.902 7.675 -3.064 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.560 6.436 -2.014 1.00 0.00 H new ATOM 0 HE ARG A 13 10.482 6.242 -3.464 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.795 7.943 -4.928 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.723 8.442 -6.345 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.664 6.881 -5.279 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.893 7.846 -6.542 1.00 0.00 H new TER 205 ARG A 13