USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 106 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= -0.0981 (180deg=-0.0981) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.390 -2.485 0.785 1.00 0.00 N ATOM 2 CA GLY A 1 -12.272 -3.642 -0.081 1.00 0.00 C ATOM 3 C GLY A 1 -11.203 -3.463 -1.137 1.00 0.00 C ATOM 4 O GLY A 1 -10.900 -4.391 -1.899 1.00 0.00 O ATOM 0 H2 GLY A 1 -13.134 -2.655 1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.041 -4.521 0.521 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.230 -3.830 -0.565 1.00 0.00 H new ATOM 8 N VAL A 2 -10.632 -2.288 -1.181 1.00 0.00 N ATOM 9 CA VAL A 2 -9.629 -1.963 -2.140 1.00 0.00 C ATOM 10 C VAL A 2 -8.280 -2.156 -1.518 1.00 0.00 C ATOM 11 O VAL A 2 -7.941 -1.488 -0.547 1.00 0.00 O ATOM 12 CB VAL A 2 -9.749 -0.495 -2.610 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.697 -0.164 -3.656 1.00 0.00 C ATOM 14 CG2 VAL A 2 -11.136 -0.209 -3.140 1.00 0.00 C ATOM 0 H VAL A 2 -10.858 -1.526 -0.541 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.760 -2.615 -3.003 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.575 0.144 -1.744 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.807 0.875 -3.967 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.704 -0.313 -3.233 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.825 -0.816 -4.520 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.195 0.830 -3.464 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.345 -0.865 -3.985 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.870 -0.386 -2.353 1.00 0.00 H new ATOM 24 N CYS A 3 -7.544 -3.072 -2.036 1.00 0.00 N ATOM 25 CA CYS A 3 -6.214 -3.301 -1.580 1.00 0.00 C ATOM 26 C CYS A 3 -5.257 -2.673 -2.556 1.00 0.00 C ATOM 27 O CYS A 3 -5.374 -2.861 -3.771 1.00 0.00 O ATOM 28 CB CYS A 3 -5.933 -4.793 -1.386 1.00 0.00 C ATOM 29 SG CYS A 3 -6.945 -5.582 -0.080 1.00 0.00 S ATOM 0 H CYS A 3 -7.845 -3.688 -2.791 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.082 -2.840 -0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.109 -5.310 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.879 -4.924 -1.142 1.00 0.00 H new ATOM 34 N ARG A 4 -4.406 -1.838 -2.053 1.00 0.00 N ATOM 35 CA ARG A 4 -3.417 -1.183 -2.845 1.00 0.00 C ATOM 36 C ARG A 4 -2.072 -1.686 -2.413 1.00 0.00 C ATOM 37 O ARG A 4 -1.630 -1.404 -1.299 1.00 0.00 O ATOM 38 CB ARG A 4 -3.501 0.336 -2.631 1.00 0.00 C ATOM 39 CG ARG A 4 -4.846 0.983 -2.991 1.00 0.00 C ATOM 40 CD ARG A 4 -5.108 1.042 -4.502 1.00 0.00 C ATOM 41 NE ARG A 4 -5.258 -0.281 -5.159 1.00 0.00 N ATOM 42 CZ ARG A 4 -5.169 -0.470 -6.488 1.00 0.00 C ATOM 43 NH1 ARG A 4 -4.897 0.561 -7.284 1.00 0.00 N ATOM 44 NH2 ARG A 4 -5.354 -1.686 -7.015 1.00 0.00 N ATOM 0 H ARG A 4 -4.379 -1.588 -1.064 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.577 -1.392 -3.903 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.284 0.550 -1.585 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.719 0.812 -3.223 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.650 0.424 -2.512 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.875 1.994 -2.585 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.013 1.624 -4.677 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.287 1.578 -4.978 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.439 -1.093 -4.569 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.757 1.490 -6.886 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.828 0.423 -8.292 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.564 -2.478 -6.408 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.285 -1.821 -8.024 1.00 0.00 H new ATOM 100 N ARG A 8 7.495 0.537 -1.189 1.00 0.00 N ATOM 101 CA ARG A 8 8.305 1.673 -0.824 1.00 0.00 C ATOM 102 C ARG A 8 9.550 1.188 -0.100 1.00 0.00 C ATOM 103 O ARG A 8 9.443 0.560 0.955 1.00 0.00 O ATOM 104 CB ARG A 8 7.516 2.646 0.074 1.00 0.00 C ATOM 105 CG ARG A 8 8.271 3.937 0.394 1.00 0.00 C ATOM 106 CD ARG A 8 8.462 4.781 -0.857 1.00 0.00 C ATOM 107 NE ARG A 8 9.349 5.924 -0.629 1.00 0.00 N ATOM 108 CZ ARG A 8 9.453 6.988 -1.434 1.00 0.00 C ATOM 109 NH1 ARG A 8 8.607 7.156 -2.447 1.00 0.00 N ATOM 110 NH2 ARG A 8 10.391 7.893 -1.205 1.00 0.00 N ATOM 0 HA ARG A 8 8.591 2.208 -1.730 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.576 2.898 -0.416 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.264 2.142 1.007 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.721 4.508 1.142 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.242 3.697 0.827 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.872 4.159 -1.652 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.492 5.140 -1.201 1.00 0.00 H new ATOM 0 HE ARG A 8 9.932 5.908 0.208 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.871 6.470 -2.616 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.695 7.970 -3.055 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.030 7.777 -0.418 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.475 8.706 -1.815 1.00 0.00 H new ATOM 124 N ARG A 9 10.716 1.437 -0.696 1.00 0.00 N ATOM 125 CA ARG A 9 12.032 1.066 -0.130 1.00 0.00 C ATOM 126 C ARG A 9 12.170 -0.467 -0.090 1.00 0.00 C ATOM 127 O ARG A 9 12.895 -1.034 0.716 1.00 0.00 O ATOM 128 CB ARG A 9 12.236 1.718 1.278 1.00 0.00 C ATOM 129 CG ARG A 9 13.632 1.560 1.895 1.00 0.00 C ATOM 130 CD ARG A 9 14.710 2.199 1.031 1.00 0.00 C ATOM 131 NE ARG A 9 16.049 2.033 1.620 1.00 0.00 N ATOM 132 CZ ARG A 9 17.192 2.428 1.053 1.00 0.00 C ATOM 133 NH1 ARG A 9 17.187 3.041 -0.127 1.00 0.00 N ATOM 134 NH2 ARG A 9 18.342 2.218 1.682 1.00 0.00 N ATOM 0 H ARG A 9 10.784 1.908 -1.598 1.00 0.00 H new ATOM 0 HA ARG A 9 12.823 1.454 -0.772 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.013 2.782 1.200 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.506 1.289 1.965 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.644 2.014 2.886 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.853 0.501 2.027 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.692 1.752 0.037 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.496 3.261 0.908 1.00 0.00 H new ATOM 0 HE ARG A 9 16.108 1.581 2.532 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.304 3.214 -0.608 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.066 3.338 -0.551 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.349 1.758 2.592 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.219 2.517 1.255 1.00 0.00 H new ATOM 148 N GLY A 10 11.462 -1.124 -0.977 1.00 0.00 N ATOM 149 CA GLY A 10 11.475 -2.564 -1.023 1.00 0.00 C ATOM 150 C GLY A 10 10.512 -3.173 -0.030 1.00 0.00 C ATOM 151 O GLY A 10 10.434 -4.388 0.101 1.00 0.00 O ATOM 0 H GLY A 10 10.868 -0.681 -1.678 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.217 -2.897 -2.028 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.483 -2.924 -0.817 1.00 0.00 H new ATOM 155 N VAL A 11 9.789 -2.340 0.673 1.00 0.00 N ATOM 156 CA VAL A 11 8.815 -2.793 1.632 1.00 0.00 C ATOM 157 C VAL A 11 7.451 -2.758 0.973 1.00 0.00 C ATOM 158 O VAL A 11 7.024 -1.704 0.463 1.00 0.00 O ATOM 159 CB VAL A 11 8.801 -1.893 2.897 1.00 0.00 C ATOM 160 CG1 VAL A 11 7.832 -2.427 3.943 1.00 0.00 C ATOM 161 CG2 VAL A 11 10.202 -1.756 3.480 1.00 0.00 C ATOM 0 H VAL A 11 9.859 -1.325 0.596 1.00 0.00 H new ATOM 0 HA VAL A 11 9.072 -3.804 1.947 1.00 0.00 H new ATOM 0 HB VAL A 11 8.457 -0.903 2.597 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.845 -1.776 4.817 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.825 -2.455 3.526 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.131 -3.433 4.236 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.167 -1.121 4.365 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.580 -2.741 3.754 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.863 -1.308 2.738 1.00 0.00 H new ATOM 221 N VAL A 15 -2.286 -1.769 1.456 1.00 0.00 N ATOM 222 CA VAL A 15 -3.304 -1.079 2.219 1.00 0.00 C ATOM 223 C VAL A 15 -4.677 -1.492 1.721 1.00 0.00 C ATOM 224 O VAL A 15 -5.009 -1.261 0.561 1.00 0.00 O ATOM 225 CB VAL A 15 -3.165 0.470 2.101 1.00 0.00 C ATOM 226 CG1 VAL A 15 -4.206 1.185 2.960 1.00 0.00 C ATOM 227 CG2 VAL A 15 -1.765 0.919 2.482 1.00 0.00 C ATOM 0 HA VAL A 15 -3.178 -1.354 3.266 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.342 0.739 1.060 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.084 2.263 2.857 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.206 0.900 2.633 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.072 0.903 4.004 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.693 2.003 2.392 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.556 0.626 3.511 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.039 0.451 1.817 1.00 0.00 H new ATOM 237 N CYS A 16 -5.442 -2.128 2.565 1.00 0.00 N ATOM 238 CA CYS A 16 -6.778 -2.548 2.211 1.00 0.00 C ATOM 239 C CYS A 16 -7.801 -1.659 2.884 1.00 0.00 C ATOM 240 O CYS A 16 -7.946 -1.664 4.106 1.00 0.00 O ATOM 241 CB CYS A 16 -7.004 -4.019 2.553 1.00 0.00 C ATOM 242 SG CYS A 16 -5.921 -5.174 1.636 1.00 0.00 S ATOM 0 H CYS A 16 -5.162 -2.371 3.515 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.897 -2.448 1.132 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.846 -4.161 3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.044 -4.273 2.348 1.00 0.00 H new ATOM 247 N ARG A 17 -8.467 -0.869 2.088 1.00 0.00 N ATOM 248 CA ARG A 17 -9.445 0.067 2.558 1.00 0.00 C ATOM 249 C ARG A 17 -10.651 0.008 1.647 1.00 0.00 C ATOM 250 O ARG A 17 -10.502 0.142 0.432 1.00 0.00 O ATOM 251 CB ARG A 17 -8.851 1.476 2.522 1.00 0.00 C ATOM 252 CG ARG A 17 -9.798 2.570 2.982 1.00 0.00 C ATOM 253 CD ARG A 17 -9.189 3.939 2.781 1.00 0.00 C ATOM 254 NE ARG A 17 -7.925 4.114 3.512 1.00 0.00 N ATOM 255 CZ ARG A 17 -7.125 5.184 3.399 1.00 0.00 C ATOM 256 NH1 ARG A 17 -7.455 6.184 2.597 1.00 0.00 N ATOM 257 NH2 ARG A 17 -6.002 5.251 4.099 1.00 0.00 N ATOM 0 H ARG A 17 -8.341 -0.859 1.076 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.738 -0.178 3.579 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.960 1.497 3.149 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.530 1.695 1.504 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.734 2.501 2.429 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.039 2.427 4.035 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.014 4.101 1.717 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.900 4.699 3.106 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.637 3.371 4.148 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.322 6.143 2.061 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.842 6.995 2.515 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.745 4.488 4.725 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.395 6.066 4.012 1.00 0.00 H new ATOM 271 N ARG A 18 -11.824 -0.248 2.218 1.00 0.00 N ATOM 272 CA ARG A 18 -13.094 -0.272 1.472 1.00 0.00 C ATOM 273 C ARG A 18 -13.062 -1.409 0.423 1.00 0.00 C ATOM 274 O ARG A 18 -13.587 -1.304 -0.682 1.00 0.00 O ATOM 275 CB ARG A 18 -13.376 1.135 0.855 1.00 0.00 C ATOM 276 CG ARG A 18 -14.696 1.291 0.105 1.00 0.00 C ATOM 277 CD ARG A 18 -14.912 2.727 -0.347 1.00 0.00 C ATOM 278 NE ARG A 18 -13.824 3.240 -1.196 1.00 0.00 N ATOM 279 CZ ARG A 18 -13.404 4.516 -1.199 1.00 0.00 C ATOM 280 NH1 ARG A 18 -13.993 5.404 -0.414 1.00 0.00 N ATOM 281 NH2 ARG A 18 -12.412 4.902 -1.999 1.00 0.00 N ATOM 0 H ARG A 18 -11.929 -0.446 3.213 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.926 -0.488 2.143 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.349 1.872 1.657 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.563 1.378 0.171 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.704 0.630 -0.762 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -15.520 0.983 0.748 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.852 2.791 -0.895 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.011 3.366 0.531 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.359 2.584 -1.823 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -14.763 5.119 0.191 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -13.677 6.374 -0.414 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.963 4.226 -2.617 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.101 5.873 -1.993 1.00 0.00 H new