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= -0.0233 (180deg=-0.0233) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.172 -2.704 1.206 1.00 0.00 N ATOM 2 CA GLY A 1 -12.025 -3.823 0.303 1.00 0.00 C ATOM 3 C GLY A 1 -11.016 -3.576 -0.807 1.00 0.00 C ATOM 4 O GLY A 1 -10.483 -4.520 -1.380 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.873 -2.938 1.937 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.720 -4.701 0.872 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.994 -4.051 -0.141 1.00 0.00 H new ATOM 8 N VAL A 2 -10.749 -2.321 -1.109 1.00 0.00 N ATOM 9 CA VAL A 2 -9.820 -1.989 -2.177 1.00 0.00 C ATOM 10 C VAL A 2 -8.400 -2.000 -1.637 1.00 0.00 C ATOM 11 O VAL A 2 -8.042 -1.188 -0.791 1.00 0.00 O ATOM 12 CB VAL A 2 -10.156 -0.613 -2.822 1.00 0.00 C ATOM 13 CG1 VAL A 2 -9.131 -0.237 -3.878 1.00 0.00 C ATOM 14 CG2 VAL A 2 -11.540 -0.654 -3.442 1.00 0.00 C ATOM 0 H VAL A 2 -11.158 -1.516 -0.634 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.913 -2.741 -2.960 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.131 0.143 -2.037 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.392 0.729 -4.311 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.144 -0.175 -3.421 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.121 -0.995 -4.661 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.766 0.313 -3.891 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.572 -1.427 -4.210 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.277 -0.878 -2.671 1.00 0.00 H new ATOM 24 N CYS A 3 -7.619 -2.930 -2.112 1.00 0.00 N ATOM 25 CA CYS A 3 -6.268 -3.111 -1.641 1.00 0.00 C ATOM 26 C CYS A 3 -5.244 -2.771 -2.715 1.00 0.00 C ATOM 27 O CYS A 3 -5.233 -3.376 -3.789 1.00 0.00 O ATOM 28 CB CYS A 3 -6.070 -4.551 -1.172 1.00 0.00 C ATOM 29 SG CYS A 3 -7.155 -5.069 0.201 1.00 0.00 S ATOM 0 H CYS A 3 -7.900 -3.588 -2.839 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.113 -2.427 -0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.235 -5.219 -2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.032 -4.678 -0.863 1.00 0.00 H new ATOM 34 N ARG A 4 -4.403 -1.802 -2.425 1.00 0.00 N ATOM 35 CA ARG A 4 -3.319 -1.413 -3.304 1.00 0.00 C ATOM 36 C ARG A 4 -2.002 -1.884 -2.698 1.00 0.00 C ATOM 37 O ARG A 4 -1.766 -1.698 -1.501 1.00 0.00 O ATOM 38 CB ARG A 4 -3.274 0.121 -3.512 1.00 0.00 C ATOM 39 CG ARG A 4 -2.026 0.584 -4.269 1.00 0.00 C ATOM 40 CD ARG A 4 -1.897 2.096 -4.381 1.00 0.00 C ATOM 41 NE ARG A 4 -2.790 2.692 -5.382 1.00 0.00 N ATOM 42 CZ ARG A 4 -2.428 3.691 -6.208 1.00 0.00 C ATOM 43 NH1 ARG A 4 -1.188 4.183 -6.168 1.00 0.00 N ATOM 44 NH2 ARG A 4 -3.295 4.193 -7.074 1.00 0.00 N ATOM 0 H ARG A 4 -4.452 -1.256 -1.565 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.481 -1.875 -4.278 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.162 0.434 -4.060 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.308 0.615 -2.541 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.142 0.190 -3.767 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.041 0.155 -5.271 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.106 2.543 -3.409 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.866 2.346 -4.632 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.740 2.328 -5.456 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.509 3.802 -5.509 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.919 4.940 -6.796 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.244 3.823 -7.118 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.013 4.950 -7.697 1.00 0.00 H new ATOM 100 N ARG A 8 7.188 0.563 -0.953 1.00 0.00 N ATOM 101 CA ARG A 8 7.824 1.705 -0.359 1.00 0.00 C ATOM 102 C ARG A 8 9.283 1.411 -0.091 1.00 0.00 C ATOM 103 O ARG A 8 9.701 1.230 1.053 1.00 0.00 O ATOM 104 CB ARG A 8 7.078 2.139 0.909 1.00 0.00 C ATOM 105 CG ARG A 8 5.657 2.592 0.623 1.00 0.00 C ATOM 106 CD ARG A 8 4.893 2.930 1.885 1.00 0.00 C ATOM 107 NE ARG A 8 3.533 3.395 1.569 1.00 0.00 N ATOM 108 CZ ARG A 8 2.474 3.337 2.388 1.00 0.00 C ATOM 109 NH1 ARG A 8 2.568 2.756 3.571 1.00 0.00 N ATOM 110 NH2 ARG A 8 1.304 3.831 1.988 1.00 0.00 N ATOM 0 HA ARG A 8 7.782 2.541 -1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.056 1.309 1.615 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.625 2.951 1.388 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.681 3.466 -0.028 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.130 1.806 0.082 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.841 2.052 2.529 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.425 3.702 2.441 1.00 0.00 H new ATOM 0 HE ARG A 8 3.383 3.797 0.644 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.453 2.346 3.869 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.755 2.718 4.186 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.217 4.251 1.062 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.494 3.790 2.607 1.00 0.00 H new ATOM 124 N ARG A 9 10.038 1.347 -1.181 1.00 0.00 N ATOM 125 CA ARG A 9 11.480 1.098 -1.192 1.00 0.00 C ATOM 126 C ARG A 9 11.841 -0.188 -0.425 1.00 0.00 C ATOM 127 O ARG A 9 12.469 -0.162 0.636 1.00 0.00 O ATOM 128 CB ARG A 9 12.234 2.320 -0.660 1.00 0.00 C ATOM 129 CG ARG A 9 13.743 2.258 -0.800 1.00 0.00 C ATOM 130 CD ARG A 9 14.359 3.524 -0.279 1.00 0.00 C ATOM 131 NE ARG A 9 15.813 3.543 -0.384 1.00 0.00 N ATOM 132 CZ ARG A 9 16.581 4.517 0.114 1.00 0.00 C ATOM 133 NH1 ARG A 9 16.029 5.550 0.738 1.00 0.00 N ATOM 134 NH2 ARG A 9 17.894 4.455 -0.021 1.00 0.00 N ATOM 0 H ARG A 9 9.652 1.471 -2.117 1.00 0.00 H new ATOM 0 HA ARG A 9 11.793 0.937 -2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.873 3.206 -1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.988 2.449 0.394 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.133 1.401 -0.250 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.014 2.116 -1.846 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.951 4.372 -0.829 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.075 3.655 0.765 1.00 0.00 H new ATOM 0 HE ARG A 9 16.270 2.769 -0.865 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.015 5.603 0.839 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.618 6.291 1.117 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.320 3.665 -0.505 1.00 0.00 H new ATOM 0 HH22 ARG A 9 18.481 5.198 0.359 1.00 0.00 H new ATOM 148 N GLY A 10 11.402 -1.303 -0.956 1.00 0.00 N ATOM 149 CA GLY A 10 11.681 -2.580 -0.343 1.00 0.00 C ATOM 150 C GLY A 10 10.568 -3.028 0.571 1.00 0.00 C ATOM 151 O GLY A 10 10.381 -4.225 0.810 1.00 0.00 O ATOM 0 H GLY A 10 10.850 -1.353 -1.812 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.834 -3.329 -1.120 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.610 -2.514 0.224 1.00 0.00 H new ATOM 155 N VAL A 11 9.834 -2.080 1.097 1.00 0.00 N ATOM 156 CA VAL A 11 8.724 -2.379 1.969 1.00 0.00 C ATOM 157 C VAL A 11 7.465 -2.550 1.129 1.00 0.00 C ATOM 158 O VAL A 11 6.858 -1.574 0.698 1.00 0.00 O ATOM 159 CB VAL A 11 8.505 -1.264 3.034 1.00 0.00 C ATOM 160 CG1 VAL A 11 7.362 -1.622 3.988 1.00 0.00 C ATOM 161 CG2 VAL A 11 9.790 -1.009 3.816 1.00 0.00 C ATOM 0 H VAL A 11 9.987 -1.085 0.935 1.00 0.00 H new ATOM 0 HA VAL A 11 8.949 -3.301 2.506 1.00 0.00 H new ATOM 0 HB VAL A 11 8.229 -0.351 2.507 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.235 -0.824 4.719 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.439 -1.745 3.421 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.597 -2.553 4.504 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.617 -0.227 4.555 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.096 -1.925 4.322 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.576 -0.693 3.131 1.00 0.00 H new ATOM 221 N VAL A 15 -2.136 -1.962 1.246 1.00 0.00 N ATOM 222 CA VAL A 15 -3.019 -1.108 2.007 1.00 0.00 C ATOM 223 C VAL A 15 -4.444 -1.260 1.490 1.00 0.00 C ATOM 224 O VAL A 15 -4.684 -1.226 0.279 1.00 0.00 O ATOM 225 CB VAL A 15 -2.567 0.393 2.003 1.00 0.00 C ATOM 226 CG1 VAL A 15 -1.226 0.544 2.708 1.00 0.00 C ATOM 227 CG2 VAL A 15 -2.471 0.958 0.581 1.00 0.00 C ATOM 0 HA VAL A 15 -2.976 -1.428 3.048 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.327 0.961 2.539 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.925 1.592 2.697 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.317 0.203 3.739 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.475 -0.055 2.193 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.155 2.000 0.624 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.744 0.382 0.009 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.446 0.894 0.098 1.00 0.00 H new ATOM 237 N CYS A 16 -5.363 -1.463 2.381 1.00 0.00 N ATOM 238 CA CYS A 16 -6.730 -1.701 1.997 1.00 0.00 C ATOM 239 C CYS A 16 -7.653 -0.628 2.538 1.00 0.00 C ATOM 240 O CYS A 16 -7.470 -0.140 3.667 1.00 0.00 O ATOM 241 CB CYS A 16 -7.180 -3.076 2.480 1.00 0.00 C ATOM 242 SG CYS A 16 -6.164 -4.458 1.862 1.00 0.00 S ATOM 0 H CYS A 16 -5.196 -1.470 3.387 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.782 -1.669 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.165 -3.088 3.570 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.214 -3.235 2.174 1.00 0.00 H new ATOM 247 N ARG A 17 -8.592 -0.227 1.722 1.00 0.00 N ATOM 248 CA ARG A 17 -9.613 0.704 2.103 1.00 0.00 C ATOM 249 C ARG A 17 -10.953 0.251 1.521 1.00 0.00 C ATOM 250 O ARG A 17 -11.152 0.235 0.287 1.00 0.00 O ATOM 251 CB ARG A 17 -9.250 2.142 1.677 1.00 0.00 C ATOM 252 CG ARG A 17 -8.990 2.333 0.188 1.00 0.00 C ATOM 253 CD ARG A 17 -8.621 3.765 -0.112 1.00 0.00 C ATOM 254 NE ARG A 17 -8.446 4.006 -1.538 1.00 0.00 N ATOM 255 CZ ARG A 17 -8.017 5.149 -2.072 1.00 0.00 C ATOM 256 NH1 ARG A 17 -7.709 6.184 -1.287 1.00 0.00 N ATOM 257 NH2 ARG A 17 -7.923 5.262 -3.386 1.00 0.00 N ATOM 0 H ARG A 17 -8.667 -0.546 0.756 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.697 0.720 3.190 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.060 2.807 1.976 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.362 2.453 2.227 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.186 1.671 -0.133 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.878 2.055 -0.379 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.398 4.426 0.273 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.699 4.017 0.412 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.669 3.242 -2.176 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.802 6.102 -0.275 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.381 7.057 -1.700 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.178 4.477 -3.985 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.595 6.134 -3.801 1.00 0.00 H new ATOM 271 N ARG A 18 -11.827 -0.201 2.413 1.00 0.00 N ATOM 272 CA ARG A 18 -13.171 -0.684 2.089 1.00 0.00 C ATOM 273 C ARG A 18 -13.102 -1.797 1.018 1.00 0.00 C ATOM 274 O ARG A 18 -13.826 -1.786 0.017 1.00 0.00 O ATOM 275 CB ARG A 18 -14.084 0.485 1.653 1.00 0.00 C ATOM 276 CG ARG A 18 -15.564 0.137 1.586 1.00 0.00 C ATOM 277 CD ARG A 18 -16.408 1.330 1.188 1.00 0.00 C ATOM 278 NE ARG A 18 -16.174 1.774 -0.192 1.00 0.00 N ATOM 279 CZ ARG A 18 -16.712 2.873 -0.747 1.00 0.00 C ATOM 280 NH1 ARG A 18 -17.410 3.738 -0.003 1.00 0.00 N ATOM 281 NH2 ARG A 18 -16.533 3.111 -2.036 1.00 0.00 N ATOM 0 H ARG A 18 -11.618 -0.244 3.410 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.613 -1.119 2.985 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.949 1.314 2.348 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.761 0.836 0.673 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -15.715 -0.670 0.869 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -15.894 -0.233 2.557 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -17.461 1.077 1.307 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -16.200 2.156 1.868 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.557 1.206 -0.772 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -17.537 3.566 0.994 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -17.815 4.570 -0.433 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.989 2.462 -2.604 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.939 3.944 -2.462 1.00 0.00 H new