USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 128 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 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0614 (180deg=-0.0614) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.267 -1.052 -3.812 1.00 0.00 N ATOM 2 CA GLY A 1 11.223 -2.447 -3.586 1.00 0.00 C ATOM 3 C GLY A 1 10.359 -2.838 -2.409 1.00 0.00 C ATOM 4 O GLY A 1 10.015 -4.012 -2.257 1.00 0.00 O ATOM 0 H2 GLY A 1 11.875 -0.852 -4.631 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.848 -2.941 -4.482 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.236 -2.813 -3.421 1.00 0.00 H new ATOM 8 N VAL A 2 10.008 -1.874 -1.573 1.00 0.00 N ATOM 9 CA VAL A 2 9.180 -2.142 -0.415 1.00 0.00 C ATOM 10 C VAL A 2 7.727 -2.117 -0.836 1.00 0.00 C ATOM 11 O VAL A 2 7.192 -1.068 -1.178 1.00 0.00 O ATOM 12 CB VAL A 2 9.423 -1.115 0.731 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.570 -1.447 1.956 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.900 -1.071 1.106 1.00 0.00 C ATOM 0 H VAL A 2 10.286 -0.898 -1.678 1.00 0.00 H new ATOM 0 HA VAL A 2 9.446 -3.124 -0.025 1.00 0.00 H new ATOM 0 HB VAL A 2 9.127 -0.130 0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.759 -0.714 2.741 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.515 -1.421 1.683 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.827 -2.442 2.319 1.00 0.00 H new ATOM 0 HG21 VAL A 2 11.050 -0.348 1.908 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.220 -2.057 1.442 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.487 -0.776 0.237 1.00 0.00 H new ATOM 37 N ARG A 4 3.984 -2.539 0.089 1.00 0.00 N ATOM 38 CA ARG A 4 3.069 -2.497 1.203 1.00 0.00 C ATOM 39 C ARG A 4 1.644 -2.464 0.682 1.00 0.00 C ATOM 40 O ARG A 4 1.334 -1.714 -0.252 1.00 0.00 O ATOM 41 CB ARG A 4 3.376 -1.280 2.081 1.00 0.00 C ATOM 42 CG ARG A 4 2.498 -1.139 3.317 1.00 0.00 C ATOM 43 CD ARG A 4 3.006 -0.021 4.212 1.00 0.00 C ATOM 44 NE ARG A 4 4.367 -0.307 4.688 1.00 0.00 N ATOM 45 CZ ARG A 4 5.153 0.517 5.390 1.00 0.00 C ATOM 46 NH1 ARG A 4 4.747 1.753 5.687 1.00 0.00 N ATOM 47 NH2 ARG A 4 6.352 0.100 5.783 1.00 0.00 N ATOM 0 HA ARG A 4 3.187 -3.389 1.818 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.418 -1.333 2.398 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.273 -0.379 1.476 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.470 -0.933 3.018 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.487 -2.078 3.870 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.999 0.921 3.664 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.337 0.101 5.064 1.00 0.00 H new ATOM 0 HE ARG A 4 4.750 -1.225 4.461 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.830 2.077 5.378 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.353 2.374 6.223 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.666 -0.842 5.549 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.958 0.722 6.319 1.00 0.00 H new ATOM 61 N CYS A 5 0.792 -3.271 1.254 1.00 0.00 N ATOM 62 CA CYS A 5 -0.570 -3.373 0.801 1.00 0.00 C ATOM 63 C CYS A 5 -1.489 -2.555 1.669 1.00 0.00 C ATOM 64 O CYS A 5 -1.610 -2.783 2.873 1.00 0.00 O ATOM 65 CB CYS A 5 -0.998 -4.831 0.711 1.00 0.00 C ATOM 66 SG CYS A 5 0.099 -5.846 -0.360 1.00 0.00 S ATOM 0 H CYS A 5 1.020 -3.874 2.044 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.636 -2.958 -0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.014 -5.260 1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.017 -4.880 0.326 1.00 0.00 H new ATOM 71 N VAL A 6 -2.110 -1.586 1.060 1.00 0.00 N ATOM 72 CA VAL A 6 -2.972 -0.668 1.748 1.00 0.00 C ATOM 73 C VAL A 6 -4.396 -0.867 1.269 1.00 0.00 C ATOM 74 O VAL A 6 -4.649 -0.991 0.060 1.00 0.00 O ATOM 75 CB VAL A 6 -2.553 0.811 1.490 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.399 1.791 2.305 1.00 0.00 C ATOM 77 CG2 VAL A 6 -1.067 1.030 1.757 1.00 0.00 C ATOM 0 H VAL A 6 -2.031 -1.409 0.059 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.894 -0.866 2.817 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.737 1.010 0.434 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.076 2.811 2.097 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.448 1.680 2.032 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.276 1.581 3.368 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.813 2.073 1.566 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.844 0.786 2.796 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.481 0.388 1.100 1.00 0.00 H new ATOM 100 N ARG A 8 -7.284 0.944 0.740 1.00 0.00 N ATOM 101 CA ARG A 8 -7.765 2.280 0.570 1.00 0.00 C ATOM 102 C ARG A 8 -9.169 2.265 0.020 1.00 0.00 C ATOM 103 O ARG A 8 -9.393 1.894 -1.134 1.00 0.00 O ATOM 104 CB ARG A 8 -6.825 3.091 -0.327 1.00 0.00 C ATOM 105 CG ARG A 8 -7.357 4.471 -0.696 1.00 0.00 C ATOM 106 CD ARG A 8 -6.343 5.273 -1.482 1.00 0.00 C ATOM 107 NE ARG A 8 -5.202 5.694 -0.647 1.00 0.00 N ATOM 108 CZ ARG A 8 -3.957 5.897 -1.093 1.00 0.00 C ATOM 109 NH1 ARG A 8 -3.623 5.540 -2.325 1.00 0.00 N ATOM 110 NH2 ARG A 8 -3.038 6.433 -0.292 1.00 0.00 N ATOM 0 HA ARG A 8 -7.787 2.766 1.545 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.866 3.206 0.179 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.638 2.529 -1.242 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.269 4.364 -1.283 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.624 5.012 0.212 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.979 4.676 -2.319 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.827 6.153 -1.905 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.376 5.842 0.347 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.316 5.109 -2.937 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.673 5.696 -2.661 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.282 6.690 0.664 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.090 6.587 -0.635 1.00 0.00 H new ATOM 124 N ARG A 9 -10.109 2.604 0.883 1.00 0.00 N ATOM 125 CA ARG A 9 -11.527 2.722 0.555 1.00 0.00 C ATOM 126 C ARG A 9 -12.057 1.358 0.078 1.00 0.00 C ATOM 127 O ARG A 9 -12.827 1.240 -0.895 1.00 0.00 O ATOM 128 CB ARG A 9 -11.728 3.840 -0.489 1.00 0.00 C ATOM 129 CG ARG A 9 -13.144 4.365 -0.607 1.00 0.00 C ATOM 130 CD ARG A 9 -13.245 5.455 -1.661 1.00 0.00 C ATOM 131 NE ARG A 9 -12.298 6.557 -1.417 1.00 0.00 N ATOM 132 CZ ARG A 9 -12.398 7.791 -1.920 1.00 0.00 C ATOM 133 NH1 ARG A 9 -13.482 8.151 -2.612 1.00 0.00 N ATOM 134 NH2 ARG A 9 -11.424 8.669 -1.699 1.00 0.00 N ATOM 0 H ARG A 9 -9.906 2.812 1.861 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.102 3.003 1.437 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.069 4.671 -0.239 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.414 3.466 -1.463 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.817 3.546 -0.862 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.470 4.757 0.356 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.054 5.025 -2.644 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.261 5.849 -1.677 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.499 6.362 -0.814 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.239 7.483 -2.759 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.553 9.094 -2.994 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.609 8.398 -1.149 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.492 9.613 -2.079 1.00 0.00 H new ATOM 148 N GLY A 10 -11.589 0.330 0.760 1.00 0.00 N ATOM 149 CA GLY A 10 -11.942 -1.016 0.461 1.00 0.00 C ATOM 150 C GLY A 10 -11.055 -1.653 -0.591 1.00 0.00 C ATOM 151 O GLY A 10 -11.000 -2.885 -0.709 1.00 0.00 O ATOM 0 H GLY A 10 -10.945 0.424 1.545 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.892 -1.608 1.375 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.977 -1.045 0.119 1.00 0.00 H new ATOM 155 N VAL A 11 -10.344 -0.833 -1.332 1.00 0.00 N ATOM 156 CA VAL A 11 -9.509 -1.303 -2.417 1.00 0.00 C ATOM 157 C VAL A 11 -8.099 -1.582 -1.897 1.00 0.00 C ATOM 158 O VAL A 11 -7.367 -0.660 -1.521 1.00 0.00 O ATOM 159 CB VAL A 11 -9.438 -0.258 -3.566 1.00 0.00 C ATOM 160 CG1 VAL A 11 -8.692 -0.815 -4.763 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.829 0.201 -3.978 1.00 0.00 C ATOM 0 H VAL A 11 -10.328 0.178 -1.200 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.949 -2.219 -2.811 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.890 0.606 -3.190 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.657 -0.064 -5.552 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.676 -1.079 -4.468 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.206 -1.703 -5.131 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.748 0.931 -4.783 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.408 -0.656 -4.323 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.330 0.657 -3.124 1.00 0.00 H new ATOM 184 N ARG A 13 -4.553 -2.247 -2.512 1.00 0.00 N ATOM 185 CA ARG A 13 -3.524 -2.113 -3.519 1.00 0.00 C ATOM 186 C ARG A 13 -2.178 -2.144 -2.860 1.00 0.00 C ATOM 187 O ARG A 13 -1.994 -1.592 -1.767 1.00 0.00 O ATOM 188 CB ARG A 13 -3.679 -0.817 -4.333 1.00 0.00 C ATOM 189 CG ARG A 13 -4.957 -0.729 -5.151 1.00 0.00 C ATOM 190 CD ARG A 13 -5.049 -1.860 -6.165 1.00 0.00 C ATOM 191 NE ARG A 13 -6.284 -1.807 -6.961 1.00 0.00 N ATOM 192 CZ ARG A 13 -6.781 -2.827 -7.685 1.00 0.00 C ATOM 193 NH1 ARG A 13 -6.092 -3.951 -7.830 1.00 0.00 N ATOM 194 NH2 ARG A 13 -7.949 -2.697 -8.296 1.00 0.00 N ATOM 0 HA ARG A 13 -3.622 -2.947 -4.213 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.642 0.032 -3.650 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.826 -0.722 -5.005 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.819 -0.765 -4.485 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.993 0.229 -5.669 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.189 -1.815 -6.833 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.998 -2.816 -5.643 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.804 -0.930 -6.965 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.177 -4.048 -7.391 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.478 -4.718 -8.381 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.471 -1.824 -8.218 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.326 -3.470 -8.845 1.00 0.00 H new ATOM 208 N CYS A 14 -1.255 -2.798 -3.483 1.00 0.00 N ATOM 209 CA CYS A 14 0.066 -2.894 -2.950 1.00 0.00 C ATOM 210 C CYS A 14 0.984 -1.943 -3.669 1.00 0.00 C ATOM 211 O CYS A 14 1.205 -2.055 -4.880 1.00 0.00 O ATOM 212 CB CYS A 14 0.562 -4.329 -3.001 1.00 0.00 C ATOM 213 SG CYS A 14 -0.601 -5.533 -2.247 1.00 0.00 S ATOM 0 H CYS A 14 -1.392 -3.279 -4.372 1.00 0.00 H new ATOM 0 HA CYS A 14 0.053 -2.603 -1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.738 -4.608 -4.040 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.521 -4.392 -2.487 1.00 0.00 H new ATOM 218 N VAL A 15 1.511 -1.010 -2.938 1.00 0.00 N ATOM 219 CA VAL A 15 2.355 -0.002 -3.496 1.00 0.00 C ATOM 220 C VAL A 15 3.792 -0.345 -3.204 1.00 0.00 C ATOM 221 O VAL A 15 4.123 -0.826 -2.118 1.00 0.00 O ATOM 222 CB VAL A 15 1.992 1.426 -2.970 1.00 0.00 C ATOM 223 CG1 VAL A 15 2.043 1.513 -1.448 1.00 0.00 C ATOM 224 CG2 VAL A 15 2.876 2.499 -3.599 1.00 0.00 C ATOM 0 H VAL A 15 1.366 -0.927 -1.932 1.00 0.00 H new ATOM 0 HA VAL A 15 2.201 0.022 -4.575 1.00 0.00 H new ATOM 0 HB VAL A 15 0.962 1.612 -3.274 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.783 2.523 -1.132 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.333 0.805 -1.019 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.049 1.272 -1.103 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.594 3.477 -3.209 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.920 2.299 -3.356 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.747 2.489 -4.681 1.00 0.00 H new ATOM 247 N ARG A 17 7.600 0.946 -3.008 1.00 0.00 N ATOM 248 CA ARG A 17 8.471 2.072 -2.832 1.00 0.00 C ATOM 249 C ARG A 17 9.871 1.570 -2.620 1.00 0.00 C ATOM 250 O ARG A 17 10.186 1.056 -1.546 1.00 0.00 O ATOM 251 CB ARG A 17 8.039 2.932 -1.644 1.00 0.00 C ATOM 252 CG ARG A 17 6.669 3.561 -1.794 1.00 0.00 C ATOM 253 CD ARG A 17 6.366 4.488 -0.637 1.00 0.00 C ATOM 254 NE ARG A 17 7.350 5.577 -0.547 1.00 0.00 N ATOM 255 CZ ARG A 17 7.321 6.589 0.328 1.00 0.00 C ATOM 256 NH1 ARG A 17 6.338 6.680 1.216 1.00 0.00 N ATOM 257 NH2 ARG A 17 8.280 7.505 0.302 1.00 0.00 N ATOM 0 HA ARG A 17 8.424 2.696 -3.724 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.047 2.317 -0.744 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.775 3.723 -1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.621 4.116 -2.731 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.911 2.780 -1.847 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.367 4.908 -0.758 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.363 3.921 0.294 1.00 0.00 H new ATOM 0 HE ARG A 17 8.124 5.559 -1.211 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.600 5.976 1.234 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.321 7.454 1.881 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.033 7.435 -0.382 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.264 8.279 0.966 1.00 0.00 H new ATOM 271 N ARG A 18 10.680 1.644 -3.667 1.00 0.00 N ATOM 272 CA ARG A 18 12.084 1.202 -3.641 1.00 0.00 C ATOM 273 C ARG A 18 12.162 -0.293 -3.246 1.00 0.00 C ATOM 274 O ARG A 18 12.974 -0.732 -2.421 1.00 0.00 O ATOM 275 CB ARG A 18 12.944 2.121 -2.724 1.00 0.00 C ATOM 276 CG ARG A 18 14.446 1.823 -2.715 1.00 0.00 C ATOM 277 CD ARG A 18 15.062 1.936 -4.099 1.00 0.00 C ATOM 278 NE ARG A 18 16.496 1.635 -4.078 1.00 0.00 N ATOM 279 CZ ARG A 18 17.306 1.642 -5.144 1.00 0.00 C ATOM 280 NH1 ARG A 18 16.819 1.889 -6.345 1.00 0.00 N ATOM 281 NH2 ARG A 18 18.609 1.386 -4.996 1.00 0.00 N ATOM 0 H ARG A 18 10.386 2.014 -4.571 1.00 0.00 H new ATOM 0 HA ARG A 18 12.509 1.293 -4.641 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.798 3.155 -3.036 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.569 2.040 -1.704 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.948 2.515 -2.038 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.613 0.819 -2.326 1.00 0.00 H new ATOM 0 HD2 ARG A 18 14.556 1.252 -4.780 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.907 2.943 -4.486 1.00 0.00 H new ATOM 0 HE ARG A 18 16.912 1.401 -3.176 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.823 2.075 -6.463 1.00 0.00 H new ATOM 0 HH12 ARG A 18 17.438 1.894 -7.155 1.00 0.00 H new ATOM 0 HH21 ARG A 18 18.987 1.185 -4.070 1.00 0.00 H new ATOM 0 HH22 ARG A 18 19.225 1.392 -5.809 1.00 0.00 H new