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= -0.51 (180deg=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.141 -1.652 0.296 1.00 0.00 N ATOM 2 CA GLY A 1 -12.215 -3.006 -0.181 1.00 0.00 C ATOM 3 C GLY A 1 -11.167 -3.271 -1.242 1.00 0.00 C ATOM 4 O GLY A 1 -11.120 -4.347 -1.833 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.870 -1.499 1.022 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.076 -3.696 0.651 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.207 -3.196 -0.590 1.00 0.00 H new ATOM 8 N VAL A 2 -10.333 -2.287 -1.484 1.00 0.00 N ATOM 9 CA VAL A 2 -9.273 -2.393 -2.451 1.00 0.00 C ATOM 10 C VAL A 2 -7.972 -2.597 -1.701 1.00 0.00 C ATOM 11 O VAL A 2 -7.614 -1.792 -0.834 1.00 0.00 O ATOM 12 CB VAL A 2 -9.167 -1.103 -3.319 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.112 -1.255 -4.411 1.00 0.00 C ATOM 14 CG2 VAL A 2 -10.517 -0.746 -3.922 1.00 0.00 C ATOM 0 H VAL A 2 -10.374 -1.385 -1.010 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.480 -3.230 -3.117 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.856 -0.288 -2.666 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.062 -0.339 -4.999 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.141 -1.446 -3.955 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.378 -2.089 -5.061 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.419 0.158 -4.524 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.862 -1.566 -4.552 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.238 -0.574 -3.123 1.00 0.00 H new ATOM 24 N CYS A 3 -7.297 -3.667 -1.985 1.00 0.00 N ATOM 25 CA CYS A 3 -6.050 -3.940 -1.331 1.00 0.00 C ATOM 26 C CYS A 3 -4.906 -3.395 -2.150 1.00 0.00 C ATOM 27 O CYS A 3 -4.538 -3.937 -3.196 1.00 0.00 O ATOM 28 CB CYS A 3 -5.919 -5.424 -1.016 1.00 0.00 C ATOM 29 SG CYS A 3 -7.254 -6.032 0.093 1.00 0.00 S ATOM 0 H CYS A 3 -7.587 -4.369 -2.666 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.019 -3.427 -0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.938 -5.992 -1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.952 -5.609 -0.549 1.00 0.00 H new ATOM 34 N ARG A 4 -4.381 -2.301 -1.675 1.00 0.00 N ATOM 35 CA ARG A 4 -3.356 -1.560 -2.340 1.00 0.00 C ATOM 36 C ARG A 4 -2.021 -1.979 -1.789 1.00 0.00 C ATOM 37 O ARG A 4 -1.814 -1.960 -0.575 1.00 0.00 O ATOM 38 CB ARG A 4 -3.565 -0.066 -2.072 1.00 0.00 C ATOM 39 CG ARG A 4 -4.949 0.450 -2.443 1.00 0.00 C ATOM 40 CD ARG A 4 -5.146 1.889 -1.993 1.00 0.00 C ATOM 41 NE ARG A 4 -4.230 2.816 -2.661 1.00 0.00 N ATOM 42 CZ ARG A 4 -3.928 4.046 -2.231 1.00 0.00 C ATOM 43 NH1 ARG A 4 -4.338 4.457 -1.038 1.00 0.00 N ATOM 44 NH2 ARG A 4 -3.184 4.845 -2.983 1.00 0.00 N ATOM 0 H ARG A 4 -4.666 -1.891 -0.786 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.392 -1.750 -3.413 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.389 0.129 -1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.818 0.499 -2.629 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.086 0.383 -3.522 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.709 -0.183 -1.985 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.174 2.191 -2.193 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.000 1.952 -0.915 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.787 2.498 -3.523 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.886 3.834 -0.445 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.105 5.396 -0.714 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.843 4.521 -3.888 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.953 5.783 -2.656 1.00 0.00 H new ATOM 100 N ARG A 8 7.226 0.847 -0.961 1.00 0.00 N ATOM 101 CA ARG A 8 8.054 1.917 -0.454 1.00 0.00 C ATOM 102 C ARG A 8 9.479 1.399 -0.288 1.00 0.00 C ATOM 103 O ARG A 8 9.821 0.837 0.757 1.00 0.00 O ATOM 104 CB ARG A 8 7.527 2.427 0.909 1.00 0.00 C ATOM 105 CG ARG A 8 6.058 2.850 0.926 1.00 0.00 C ATOM 106 CD ARG A 8 5.755 3.938 -0.094 1.00 0.00 C ATOM 107 NE ARG A 8 6.513 5.179 0.144 1.00 0.00 N ATOM 108 CZ ARG A 8 6.639 6.176 -0.752 1.00 0.00 C ATOM 109 NH1 ARG A 8 6.128 6.047 -1.977 1.00 0.00 N ATOM 110 NH2 ARG A 8 7.292 7.288 -0.429 1.00 0.00 N ATOM 0 HA ARG A 8 8.031 2.747 -1.160 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.670 1.642 1.652 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.136 3.276 1.220 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.431 1.982 0.724 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.797 3.207 1.922 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.983 3.566 -1.093 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.688 4.161 -0.073 1.00 0.00 H new ATOM 0 HE ARG A 8 6.973 5.290 1.048 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.639 5.191 -2.238 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.226 6.805 -2.653 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.700 7.388 0.501 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.385 8.041 -1.111 1.00 0.00 H new ATOM 124 N ARG A 9 10.274 1.533 -1.344 1.00 0.00 N ATOM 125 CA ARG A 9 11.688 1.127 -1.365 1.00 0.00 C ATOM 126 C ARG A 9 11.831 -0.365 -1.018 1.00 0.00 C ATOM 127 O ARG A 9 12.483 -0.747 -0.040 1.00 0.00 O ATOM 128 CB ARG A 9 12.530 2.044 -0.430 1.00 0.00 C ATOM 129 CG ARG A 9 14.043 1.789 -0.406 1.00 0.00 C ATOM 130 CD ARG A 9 14.654 1.893 -1.789 1.00 0.00 C ATOM 131 NE ARG A 9 14.375 3.187 -2.427 1.00 0.00 N ATOM 132 CZ ARG A 9 14.810 3.542 -3.636 1.00 0.00 C ATOM 133 NH1 ARG A 9 15.644 2.755 -4.299 1.00 0.00 N ATOM 134 NH2 ARG A 9 14.419 4.694 -4.172 1.00 0.00 N ATOM 0 H ARG A 9 9.956 1.932 -2.227 1.00 0.00 H new ATOM 0 HA ARG A 9 12.081 1.253 -2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.363 3.080 -0.726 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.149 1.938 0.586 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.522 2.508 0.258 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.238 0.798 0.004 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.732 1.750 -1.719 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.266 1.090 -2.416 1.00 0.00 H new ATOM 0 HE ARG A 9 13.810 3.860 -1.909 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.954 1.876 -3.885 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.976 3.028 -5.224 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.786 5.307 -3.658 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.752 4.965 -5.097 1.00 0.00 H new ATOM 148 N GLY A 10 11.168 -1.192 -1.786 1.00 0.00 N ATOM 149 CA GLY A 10 11.241 -2.617 -1.571 1.00 0.00 C ATOM 150 C GLY A 10 10.141 -3.125 -0.667 1.00 0.00 C ATOM 151 O GLY A 10 9.655 -4.245 -0.843 1.00 0.00 O ATOM 0 H GLY A 10 10.573 -0.906 -2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.183 -3.129 -2.531 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.209 -2.866 -1.135 1.00 0.00 H new ATOM 155 N VAL A 11 9.747 -2.310 0.294 1.00 0.00 N ATOM 156 CA VAL A 11 8.712 -2.671 1.248 1.00 0.00 C ATOM 157 C VAL A 11 7.349 -2.583 0.582 1.00 0.00 C ATOM 158 O VAL A 11 6.865 -1.496 0.301 1.00 0.00 O ATOM 159 CB VAL A 11 8.734 -1.739 2.496 1.00 0.00 C ATOM 160 CG1 VAL A 11 7.705 -2.177 3.535 1.00 0.00 C ATOM 161 CG2 VAL A 11 10.125 -1.686 3.110 1.00 0.00 C ATOM 0 H VAL A 11 10.135 -1.378 0.436 1.00 0.00 H new ATOM 0 HA VAL A 11 8.904 -3.691 1.579 1.00 0.00 H new ATOM 0 HB VAL A 11 8.467 -0.736 2.162 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.746 -1.506 4.393 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.708 -2.144 3.096 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.925 -3.194 3.859 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.114 -1.029 3.980 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.426 -2.688 3.416 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.833 -1.303 2.375 1.00 0.00 H new ATOM 221 N VAL A 15 -2.412 -2.730 2.065 1.00 0.00 N ATOM 222 CA VAL A 15 -3.431 -2.133 2.888 1.00 0.00 C ATOM 223 C VAL A 15 -4.767 -2.172 2.145 1.00 0.00 C ATOM 224 O VAL A 15 -4.834 -1.852 0.963 1.00 0.00 O ATOM 225 CB VAL A 15 -3.049 -0.672 3.296 1.00 0.00 C ATOM 226 CG1 VAL A 15 -2.727 0.183 2.072 1.00 0.00 C ATOM 227 CG2 VAL A 15 -4.157 -0.030 4.130 1.00 0.00 C ATOM 0 HA VAL A 15 -3.522 -2.705 3.811 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.149 -0.726 3.909 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.466 1.192 2.391 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.888 -0.256 1.532 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.598 0.224 1.417 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.867 0.985 4.401 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.079 -0.001 3.549 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.317 -0.615 5.035 1.00 0.00 H new ATOM 237 N CYS A 16 -5.799 -2.595 2.806 1.00 0.00 N ATOM 238 CA CYS A 16 -7.087 -2.695 2.176 1.00 0.00 C ATOM 239 C CYS A 16 -7.987 -1.559 2.619 1.00 0.00 C ATOM 240 O CYS A 16 -8.415 -1.498 3.774 1.00 0.00 O ATOM 241 CB CYS A 16 -7.718 -4.070 2.445 1.00 0.00 C ATOM 242 SG CYS A 16 -6.645 -5.498 1.965 1.00 0.00 S ATOM 0 H CYS A 16 -5.779 -2.879 3.786 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.958 -2.605 1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.955 -4.148 3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.660 -4.138 1.902 1.00 0.00 H new ATOM 247 N ARG A 17 -8.263 -0.660 1.706 1.00 0.00 N ATOM 248 CA ARG A 17 -9.105 0.486 1.971 1.00 0.00 C ATOM 249 C ARG A 17 -10.146 0.519 0.868 1.00 0.00 C ATOM 250 O ARG A 17 -9.800 0.273 -0.284 1.00 0.00 O ATOM 251 CB ARG A 17 -8.265 1.772 1.937 1.00 0.00 C ATOM 252 CG ARG A 17 -8.919 2.980 2.596 1.00 0.00 C ATOM 253 CD ARG A 17 -8.956 2.812 4.111 1.00 0.00 C ATOM 254 NE ARG A 17 -9.586 3.948 4.801 1.00 0.00 N ATOM 255 CZ ARG A 17 -9.057 4.615 5.845 1.00 0.00 C ATOM 256 NH1 ARG A 17 -7.791 4.415 6.187 1.00 0.00 N ATOM 257 NH2 ARG A 17 -9.782 5.518 6.503 1.00 0.00 N ATOM 0 H ARG A 17 -7.908 -0.701 0.751 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.571 0.416 2.954 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.311 1.579 2.429 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.044 2.018 0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.367 3.884 2.339 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.932 3.105 2.214 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.499 1.899 4.356 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.939 2.688 4.482 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.497 4.256 4.461 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.218 3.756 5.659 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.390 4.920 6.977 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.743 5.707 6.217 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.377 6.020 7.293 1.00 0.00 H new ATOM 271 N ARG A 18 -11.427 0.731 1.222 1.00 0.00 N ATOM 272 CA ARG A 18 -12.559 0.747 0.249 1.00 0.00 C ATOM 273 C ARG A 18 -12.796 -0.685 -0.311 1.00 0.00 C ATOM 274 O ARG A 18 -13.586 -0.908 -1.234 1.00 0.00 O ATOM 275 CB ARG A 18 -12.306 1.795 -0.898 1.00 0.00 C ATOM 276 CG ARG A 18 -13.419 1.934 -1.956 1.00 0.00 C ATOM 277 CD ARG A 18 -14.720 2.456 -1.365 1.00 0.00 C ATOM 278 NE ARG A 18 -14.580 3.824 -0.873 1.00 0.00 N ATOM 279 CZ ARG A 18 -15.481 4.508 -0.156 1.00 0.00 C ATOM 280 NH1 ARG A 18 -16.631 3.940 0.223 1.00 0.00 N ATOM 281 NH2 ARG A 18 -15.211 5.768 0.190 1.00 0.00 N ATOM 0 H ARG A 18 -11.717 0.897 2.186 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.466 1.061 0.766 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.146 2.771 -0.440 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.381 1.527 -1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.085 2.609 -2.744 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.598 0.964 -2.421 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.504 2.420 -2.122 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.035 1.806 -0.549 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.710 4.306 -1.098 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -16.831 2.973 -0.034 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -17.308 4.473 0.769 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -14.329 6.196 -0.091 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -15.886 6.303 0.736 1.00 0.00 H new