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= -0.235 (180deg=-0.235) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.412 -1.504 0.607 1.00 0.00 N ATOM 2 CA GLY A 1 -12.562 -2.656 -0.229 1.00 0.00 C ATOM 3 C GLY A 1 -11.380 -2.870 -1.158 1.00 0.00 C ATOM 4 O GLY A 1 -11.170 -3.987 -1.669 1.00 0.00 O ATOM 0 H2 GLY A 1 -13.247 -1.408 1.219 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.690 -3.539 0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.470 -2.552 -0.823 1.00 0.00 H new ATOM 8 N VAL A 2 -10.576 -1.848 -1.360 1.00 0.00 N ATOM 9 CA VAL A 2 -9.496 -1.968 -2.297 1.00 0.00 C ATOM 10 C VAL A 2 -8.167 -2.272 -1.606 1.00 0.00 C ATOM 11 O VAL A 2 -7.759 -1.577 -0.665 1.00 0.00 O ATOM 12 CB VAL A 2 -9.387 -0.747 -3.283 1.00 0.00 C ATOM 13 CG1 VAL A 2 -9.095 0.564 -2.571 1.00 0.00 C ATOM 14 CG2 VAL A 2 -8.359 -1.015 -4.376 1.00 0.00 C ATOM 0 H VAL A 2 -10.652 -0.944 -0.895 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.738 -2.829 -2.920 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.367 -0.637 -3.748 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.031 1.369 -3.303 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.895 0.780 -1.863 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.149 0.484 -2.036 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.304 -0.155 -5.043 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.382 -1.185 -3.923 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.654 -1.897 -4.945 1.00 0.00 H new ATOM 24 N CYS A 3 -7.542 -3.344 -2.026 1.00 0.00 N ATOM 25 CA CYS A 3 -6.249 -3.716 -1.531 1.00 0.00 C ATOM 26 C CYS A 3 -5.205 -3.247 -2.515 1.00 0.00 C ATOM 27 O CYS A 3 -5.270 -3.564 -3.706 1.00 0.00 O ATOM 28 CB CYS A 3 -6.159 -5.228 -1.308 1.00 0.00 C ATOM 29 SG CYS A 3 -7.334 -5.875 -0.062 1.00 0.00 S ATOM 0 H CYS A 3 -7.922 -3.983 -2.724 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.077 -3.242 -0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.337 -5.735 -2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.144 -5.478 -0.998 1.00 0.00 H new ATOM 34 N ARG A 4 -4.293 -2.453 -2.042 1.00 0.00 N ATOM 35 CA ARG A 4 -3.255 -1.885 -2.858 1.00 0.00 C ATOM 36 C ARG A 4 -1.909 -2.167 -2.233 1.00 0.00 C ATOM 37 O ARG A 4 -1.613 -1.695 -1.132 1.00 0.00 O ATOM 38 CB ARG A 4 -3.497 -0.371 -3.010 1.00 0.00 C ATOM 39 CG ARG A 4 -2.467 0.442 -3.825 1.00 0.00 C ATOM 40 CD ARG A 4 -2.304 -0.036 -5.275 1.00 0.00 C ATOM 41 NE ARG A 4 -1.365 -1.169 -5.404 1.00 0.00 N ATOM 42 CZ ARG A 4 -1.468 -2.168 -6.294 1.00 0.00 C ATOM 43 NH1 ARG A 4 -2.494 -2.224 -7.127 1.00 0.00 N ATOM 44 NH2 ARG A 4 -0.525 -3.096 -6.354 1.00 0.00 N ATOM 0 H ARG A 4 -4.246 -2.175 -1.062 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.268 -2.336 -3.850 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.475 -0.232 -3.471 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.552 0.062 -2.011 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.768 1.490 -3.830 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.500 0.390 -3.325 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.277 -0.331 -5.667 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.952 0.793 -5.888 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.572 -1.194 -4.763 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.216 -1.504 -7.096 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.563 -2.987 -7.800 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.277 -3.050 -5.725 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.600 -3.857 -7.029 1.00 0.00 H new ATOM 100 N ARG A 8 7.005 0.493 -1.305 1.00 0.00 N ATOM 101 CA ARG A 8 7.580 1.697 -0.761 1.00 0.00 C ATOM 102 C ARG A 8 8.813 1.348 0.036 1.00 0.00 C ATOM 103 O ARG A 8 8.751 0.506 0.914 1.00 0.00 O ATOM 104 CB ARG A 8 6.543 2.417 0.117 1.00 0.00 C ATOM 105 CG ARG A 8 7.030 3.721 0.732 1.00 0.00 C ATOM 106 CD ARG A 8 5.927 4.409 1.528 1.00 0.00 C ATOM 107 NE ARG A 8 4.772 4.764 0.682 1.00 0.00 N ATOM 108 CZ ARG A 8 3.556 5.117 1.131 1.00 0.00 C ATOM 109 NH1 ARG A 8 3.320 5.235 2.438 1.00 0.00 N ATOM 110 NH2 ARG A 8 2.590 5.379 0.258 1.00 0.00 N ATOM 0 HA ARG A 8 7.867 2.368 -1.570 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.657 2.623 -0.484 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.235 1.745 0.918 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.881 3.522 1.384 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.381 4.387 -0.056 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.598 3.752 2.333 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.325 5.310 1.994 1.00 0.00 H new ATOM 0 HE ARG A 8 4.908 4.739 -0.329 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.067 5.057 3.109 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.393 5.504 2.767 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.775 5.311 -0.743 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.663 5.648 0.588 1.00 0.00 H new ATOM 124 N ARG A 9 9.938 1.967 -0.319 1.00 0.00 N ATOM 125 CA ARG A 9 11.246 1.760 0.333 1.00 0.00 C ATOM 126 C ARG A 9 11.697 0.290 0.174 1.00 0.00 C ATOM 127 O ARG A 9 12.371 -0.280 1.032 1.00 0.00 O ATOM 128 CB ARG A 9 11.198 2.166 1.827 1.00 0.00 C ATOM 129 CG ARG A 9 12.566 2.332 2.491 1.00 0.00 C ATOM 130 CD ARG A 9 12.430 2.462 3.996 1.00 0.00 C ATOM 131 NE ARG A 9 11.940 1.210 4.599 1.00 0.00 N ATOM 132 CZ ARG A 9 11.091 1.118 5.627 1.00 0.00 C ATOM 133 NH1 ARG A 9 10.604 2.209 6.199 1.00 0.00 N ATOM 134 NH2 ARG A 9 10.747 -0.077 6.087 1.00 0.00 N ATOM 0 H ARG A 9 9.975 2.642 -1.083 1.00 0.00 H new ATOM 0 HA ARG A 9 11.977 2.402 -0.158 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.650 3.104 1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 9 10.632 1.413 2.376 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.196 1.475 2.252 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.064 3.215 2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.395 2.723 4.429 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.744 3.275 4.232 1.00 0.00 H new ATOM 0 HE ARG A 9 12.279 0.336 4.196 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.876 3.130 5.855 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.957 2.128 6.983 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.130 -0.919 5.657 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.100 -0.155 6.871 1.00 0.00 H new ATOM 148 N GLY A 10 11.281 -0.318 -0.922 1.00 0.00 N ATOM 149 CA GLY A 10 11.647 -1.689 -1.214 1.00 0.00 C ATOM 150 C GLY A 10 10.944 -2.706 -0.323 1.00 0.00 C ATOM 151 O GLY A 10 11.435 -3.825 -0.144 1.00 0.00 O ATOM 0 H GLY A 10 10.687 0.120 -1.626 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.412 -1.906 -2.256 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.725 -1.801 -1.100 1.00 0.00 H new ATOM 155 N VAL A 11 9.826 -2.326 0.244 1.00 0.00 N ATOM 156 CA VAL A 11 9.051 -3.223 1.064 1.00 0.00 C ATOM 157 C VAL A 11 7.570 -3.059 0.705 1.00 0.00 C ATOM 158 O VAL A 11 7.124 -1.952 0.351 1.00 0.00 O ATOM 159 CB VAL A 11 9.328 -3.005 2.603 1.00 0.00 C ATOM 160 CG1 VAL A 11 8.932 -1.626 3.092 1.00 0.00 C ATOM 161 CG2 VAL A 11 8.684 -4.087 3.450 1.00 0.00 C ATOM 0 H VAL A 11 9.429 -1.391 0.151 1.00 0.00 H new ATOM 0 HA VAL A 11 9.351 -4.251 0.861 1.00 0.00 H new ATOM 0 HB VAL A 11 10.409 -3.079 2.721 1.00 0.00 H new ATOM 0 HG11 VAL A 11 9.148 -1.542 4.157 1.00 0.00 H new ATOM 0 HG12 VAL A 11 9.497 -0.870 2.546 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.866 -1.473 2.925 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.898 -3.901 4.502 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.606 -4.079 3.292 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.085 -5.059 3.165 1.00 0.00 H new ATOM 221 N VAL A 15 -2.245 -2.405 1.678 1.00 0.00 N ATOM 222 CA VAL A 15 -3.301 -1.909 2.509 1.00 0.00 C ATOM 223 C VAL A 15 -4.639 -2.184 1.864 1.00 0.00 C ATOM 224 O VAL A 15 -4.781 -2.078 0.645 1.00 0.00 O ATOM 225 CB VAL A 15 -3.153 -0.386 2.829 1.00 0.00 C ATOM 226 CG1 VAL A 15 -1.913 -0.133 3.673 1.00 0.00 C ATOM 227 CG2 VAL A 15 -3.095 0.453 1.553 1.00 0.00 C ATOM 0 HA VAL A 15 -3.237 -2.438 3.460 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.036 -0.085 3.393 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.828 0.933 3.885 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.992 -0.684 4.610 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.029 -0.466 3.130 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.992 1.506 1.814 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.240 0.143 0.952 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.012 0.309 0.981 1.00 0.00 H new ATOM 237 N CYS A 16 -5.580 -2.583 2.657 1.00 0.00 N ATOM 238 CA CYS A 16 -6.919 -2.823 2.206 1.00 0.00 C ATOM 239 C CYS A 16 -7.817 -1.825 2.879 1.00 0.00 C ATOM 240 O CYS A 16 -7.965 -1.836 4.107 1.00 0.00 O ATOM 241 CB CYS A 16 -7.369 -4.254 2.521 1.00 0.00 C ATOM 242 SG CYS A 16 -6.378 -5.562 1.709 1.00 0.00 S ATOM 0 H CYS A 16 -5.441 -2.755 3.653 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.967 -2.709 1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.330 -4.404 3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.411 -4.367 2.221 1.00 0.00 H new ATOM 247 N ARG A 17 -8.368 -0.937 2.106 1.00 0.00 N ATOM 248 CA ARG A 17 -9.211 0.092 2.628 1.00 0.00 C ATOM 249 C ARG A 17 -10.287 0.387 1.616 1.00 0.00 C ATOM 250 O ARG A 17 -10.009 0.429 0.416 1.00 0.00 O ATOM 251 CB ARG A 17 -8.382 1.338 2.901 1.00 0.00 C ATOM 252 CG ARG A 17 -9.145 2.457 3.562 1.00 0.00 C ATOM 253 CD ARG A 17 -8.258 3.651 3.777 1.00 0.00 C ATOM 254 NE ARG A 17 -8.958 4.727 4.464 1.00 0.00 N ATOM 255 CZ ARG A 17 -8.586 5.999 4.455 1.00 0.00 C ATOM 256 NH1 ARG A 17 -7.568 6.400 3.689 1.00 0.00 N ATOM 257 NH2 ARG A 17 -9.249 6.877 5.181 1.00 0.00 N ATOM 0 H ARG A 17 -8.244 -0.907 1.094 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.670 -0.229 3.563 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.537 1.067 3.534 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.971 1.701 1.959 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.997 2.738 2.943 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.543 2.117 4.518 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.385 3.355 4.359 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.893 4.011 2.815 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.797 4.484 4.991 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.072 5.726 3.106 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.287 7.380 3.687 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.043 6.576 5.746 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.968 7.857 5.178 1.00 0.00 H new ATOM 271 N ARG A 18 -11.521 0.525 2.091 1.00 0.00 N ATOM 272 CA ARG A 18 -12.690 0.816 1.257 1.00 0.00 C ATOM 273 C ARG A 18 -12.932 -0.348 0.268 1.00 0.00 C ATOM 274 O ARG A 18 -13.569 -0.196 -0.773 1.00 0.00 O ATOM 275 CB ARG A 18 -12.524 2.182 0.519 1.00 0.00 C ATOM 276 CG ARG A 18 -13.764 2.706 -0.240 1.00 0.00 C ATOM 277 CD ARG A 18 -14.874 3.198 0.686 1.00 0.00 C ATOM 278 NE ARG A 18 -15.421 2.159 1.569 1.00 0.00 N ATOM 279 CZ ARG A 18 -16.003 2.403 2.750 1.00 0.00 C ATOM 280 NH1 ARG A 18 -16.192 3.652 3.159 1.00 0.00 N ATOM 281 NH2 ARG A 18 -16.417 1.403 3.495 1.00 0.00 N ATOM 0 H ARG A 18 -11.744 0.437 3.082 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.569 0.906 1.895 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.229 2.933 1.252 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.702 2.089 -0.191 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.461 3.520 -0.898 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.155 1.911 -0.875 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.488 4.013 1.298 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.682 3.608 0.081 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.353 1.189 1.262 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.893 4.431 2.573 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.636 3.832 4.060 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.295 0.443 3.173 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.861 1.587 4.395 1.00 0.00 H new