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=-0.00384 (180deg=-0.00384) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.917 -2.016 -3.134 1.00 0.00 N ATOM 2 CA GLY A 1 11.918 -3.118 -2.241 1.00 0.00 C ATOM 3 C GLY A 1 10.847 -3.028 -1.175 1.00 0.00 C ATOM 4 O GLY A 1 10.432 -4.050 -0.611 1.00 0.00 O ATOM 0 H2 GLY A 1 12.673 -2.139 -3.838 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.778 -4.037 -2.810 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.894 -3.186 -1.760 1.00 0.00 H new ATOM 8 N VAL A 2 10.393 -1.829 -0.883 1.00 0.00 N ATOM 9 CA VAL A 2 9.354 -1.649 0.110 1.00 0.00 C ATOM 10 C VAL A 2 7.990 -1.733 -0.554 1.00 0.00 C ATOM 11 O VAL A 2 7.553 -0.806 -1.241 1.00 0.00 O ATOM 12 CB VAL A 2 9.486 -0.304 0.886 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.365 -0.152 1.918 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.836 -0.223 1.576 1.00 0.00 C ATOM 0 H VAL A 2 10.724 -0.967 -1.316 1.00 0.00 H new ATOM 0 HA VAL A 2 9.466 -2.449 0.841 1.00 0.00 H new ATOM 0 HB VAL A 2 9.403 0.509 0.165 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.481 0.795 2.445 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.400 -0.169 1.412 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.415 -0.973 2.633 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.914 0.722 2.114 1.00 0.00 H new ATOM 0 HG22 VAL A 2 10.935 -1.050 2.279 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.630 -0.283 0.831 1.00 0.00 H new ATOM 37 N ARG A 4 4.095 -2.016 -0.002 1.00 0.00 N ATOM 38 CA ARG A 4 3.064 -1.775 0.968 1.00 0.00 C ATOM 39 C ARG A 4 1.720 -1.848 0.289 1.00 0.00 C ATOM 40 O ARG A 4 1.560 -1.353 -0.828 1.00 0.00 O ATOM 41 CB ARG A 4 3.239 -0.408 1.645 1.00 0.00 C ATOM 42 CG ARG A 4 2.227 -0.150 2.759 1.00 0.00 C ATOM 43 CD ARG A 4 2.399 1.222 3.386 1.00 0.00 C ATOM 44 NE ARG A 4 2.123 2.308 2.442 1.00 0.00 N ATOM 45 CZ ARG A 4 1.978 3.598 2.781 1.00 0.00 C ATOM 46 NH1 ARG A 4 2.081 3.978 4.053 1.00 0.00 N ATOM 47 NH2 ARG A 4 1.716 4.501 1.854 1.00 0.00 N ATOM 0 HA ARG A 4 3.131 -2.538 1.743 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.246 -0.341 2.056 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.149 0.376 0.893 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.217 -0.240 2.358 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.334 -0.915 3.528 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.733 1.312 4.244 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.417 1.321 3.762 1.00 0.00 H new ATOM 0 HE ARG A 4 2.035 2.066 1.455 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.271 3.286 4.778 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.969 4.961 4.302 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.624 4.218 0.878 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.606 5.481 2.114 1.00 0.00 H new ATOM 61 N CYS A 5 0.787 -2.479 0.935 1.00 0.00 N ATOM 62 CA CYS A 5 -0.546 -2.581 0.440 1.00 0.00 C ATOM 63 C CYS A 5 -1.485 -1.865 1.380 1.00 0.00 C ATOM 64 O CYS A 5 -1.519 -2.136 2.585 1.00 0.00 O ATOM 65 CB CYS A 5 -0.950 -4.039 0.261 1.00 0.00 C ATOM 66 SG CYS A 5 0.074 -4.950 -0.949 1.00 0.00 S ATOM 0 H CYS A 5 0.935 -2.942 1.832 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.601 -2.108 -0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.890 -4.543 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.992 -4.081 -0.056 1.00 0.00 H new ATOM 71 N VAL A 6 -2.194 -0.924 0.847 1.00 0.00 N ATOM 72 CA VAL A 6 -3.132 -0.153 1.599 1.00 0.00 C ATOM 73 C VAL A 6 -4.507 -0.522 1.131 1.00 0.00 C ATOM 74 O VAL A 6 -4.796 -0.483 -0.067 1.00 0.00 O ATOM 75 CB VAL A 6 -2.930 1.360 1.378 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.829 2.185 2.291 1.00 0.00 C ATOM 77 CG2 VAL A 6 -1.475 1.762 1.527 1.00 0.00 C ATOM 0 H VAL A 6 -2.138 -0.665 -0.138 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.992 -0.363 2.659 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.222 1.574 0.350 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.659 3.246 2.107 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.873 1.944 2.088 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.599 1.956 3.332 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.375 2.835 1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.130 1.514 2.531 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.873 1.226 0.794 1.00 0.00 H new ATOM 100 N ARG A 8 -8.122 0.608 1.472 1.00 0.00 N ATOM 101 CA ARG A 8 -8.920 1.732 1.876 1.00 0.00 C ATOM 102 C ARG A 8 -10.247 1.686 1.165 1.00 0.00 C ATOM 103 O ARG A 8 -10.284 1.611 -0.056 1.00 0.00 O ATOM 104 CB ARG A 8 -8.173 3.032 1.553 1.00 0.00 C ATOM 105 CG ARG A 8 -8.929 4.309 1.885 1.00 0.00 C ATOM 106 CD ARG A 8 -8.091 5.527 1.548 1.00 0.00 C ATOM 107 NE ARG A 8 -8.811 6.781 1.776 1.00 0.00 N ATOM 108 CZ ARG A 8 -8.371 7.991 1.411 1.00 0.00 C ATOM 109 NH1 ARG A 8 -7.171 8.128 0.842 1.00 0.00 N ATOM 110 NH2 ARG A 8 -9.124 9.062 1.643 1.00 0.00 N ATOM 0 HA ARG A 8 -9.100 1.693 2.950 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.229 3.035 2.097 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.929 3.038 0.491 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.865 4.339 1.328 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.188 4.320 2.944 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.183 5.518 2.151 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.781 5.474 0.504 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.714 6.729 2.247 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.585 7.308 0.684 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.840 9.052 0.566 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.032 8.959 2.097 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.794 9.987 1.367 1.00 0.00 H new ATOM 124 N ARG A 9 -11.319 1.651 1.943 1.00 0.00 N ATOM 125 CA ARG A 9 -12.699 1.655 1.437 1.00 0.00 C ATOM 126 C ARG A 9 -12.939 0.391 0.597 1.00 0.00 C ATOM 127 O ARG A 9 -13.640 0.396 -0.425 1.00 0.00 O ATOM 128 CB ARG A 9 -12.986 2.957 0.644 1.00 0.00 C ATOM 129 CG ARG A 9 -14.459 3.262 0.359 1.00 0.00 C ATOM 130 CD ARG A 9 -15.224 3.532 1.643 1.00 0.00 C ATOM 131 NE ARG A 9 -16.593 4.006 1.393 1.00 0.00 N ATOM 132 CZ ARG A 9 -17.372 4.611 2.307 1.00 0.00 C ATOM 133 NH1 ARG A 9 -16.960 4.733 3.563 1.00 0.00 N ATOM 134 NH2 ARG A 9 -18.572 5.066 1.967 1.00 0.00 N ATOM 0 H ARG A 9 -11.262 1.618 2.961 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.399 1.639 2.273 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.563 3.796 1.197 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.457 2.903 -0.307 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.533 4.127 -0.300 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.912 2.421 -0.167 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.262 2.620 2.238 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.687 4.275 2.232 1.00 0.00 H new ATOM 0 HE ARG A 9 -16.980 3.866 0.460 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.049 4.367 3.839 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.555 5.193 4.252 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -18.906 4.957 1.009 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -19.160 5.524 2.663 1.00 0.00 H new ATOM 148 N GLY A 10 -12.320 -0.679 1.049 1.00 0.00 N ATOM 149 CA GLY A 10 -12.414 -1.956 0.416 1.00 0.00 C ATOM 150 C GLY A 10 -11.575 -2.077 -0.848 1.00 0.00 C ATOM 151 O GLY A 10 -11.672 -3.080 -1.573 1.00 0.00 O ATOM 0 H GLY A 10 -11.730 -0.675 1.881 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.103 -2.725 1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.457 -2.153 0.169 1.00 0.00 H new ATOM 155 N VAL A 11 -10.779 -1.071 -1.124 1.00 0.00 N ATOM 156 CA VAL A 11 -9.919 -1.068 -2.281 1.00 0.00 C ATOM 157 C VAL A 11 -8.479 -1.259 -1.831 1.00 0.00 C ATOM 158 O VAL A 11 -7.937 -0.434 -1.094 1.00 0.00 O ATOM 159 CB VAL A 11 -10.055 0.255 -3.086 1.00 0.00 C ATOM 160 CG1 VAL A 11 -9.153 0.252 -4.313 1.00 0.00 C ATOM 161 CG2 VAL A 11 -11.500 0.472 -3.500 1.00 0.00 C ATOM 0 H VAL A 11 -10.710 -0.230 -0.551 1.00 0.00 H new ATOM 0 HA VAL A 11 -10.216 -1.886 -2.937 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.741 1.074 -2.439 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -9.272 1.191 -4.854 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.114 0.142 -4.001 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.426 -0.579 -4.964 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.581 1.402 -4.063 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.829 -0.360 -4.123 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -12.128 0.530 -2.611 1.00 0.00 H new ATOM 184 N ARG A 13 -4.643 -1.445 -2.697 1.00 0.00 N ATOM 185 CA ARG A 13 -3.664 -0.954 -3.645 1.00 0.00 C ATOM 186 C ARG A 13 -2.270 -1.217 -3.085 1.00 0.00 C ATOM 187 O ARG A 13 -2.039 -1.006 -1.896 1.00 0.00 O ATOM 188 CB ARG A 13 -3.861 0.549 -3.868 1.00 0.00 C ATOM 189 CG ARG A 13 -5.225 0.930 -4.446 1.00 0.00 C ATOM 190 CD ARG A 13 -5.368 2.439 -4.613 1.00 0.00 C ATOM 191 NE ARG A 13 -4.294 2.997 -5.439 1.00 0.00 N ATOM 192 CZ ARG A 13 -4.396 4.019 -6.289 1.00 0.00 C ATOM 193 NH1 ARG A 13 -5.527 4.715 -6.389 1.00 0.00 N ATOM 194 NH2 ARG A 13 -3.334 4.373 -7.011 1.00 0.00 N ATOM 0 HA ARG A 13 -3.783 -1.466 -4.600 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.726 1.065 -2.918 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.082 0.909 -4.540 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.359 0.443 -5.412 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.014 0.561 -3.790 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.332 2.665 -5.068 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.359 2.916 -3.633 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.376 2.560 -5.355 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.330 4.469 -5.811 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.590 5.494 -7.044 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.456 3.864 -6.910 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.399 5.153 -7.665 1.00 0.00 H new ATOM 208 N CYS A 14 -1.366 -1.680 -3.908 1.00 0.00 N ATOM 209 CA CYS A 14 -0.016 -1.991 -3.464 1.00 0.00 C ATOM 210 C CYS A 14 1.004 -1.184 -4.250 1.00 0.00 C ATOM 211 O CYS A 14 0.889 -1.055 -5.466 1.00 0.00 O ATOM 212 CB CYS A 14 0.277 -3.492 -3.628 1.00 0.00 C ATOM 213 SG CYS A 14 -0.862 -4.611 -2.722 1.00 0.00 S ATOM 0 H CYS A 14 -1.534 -1.854 -4.899 1.00 0.00 H new ATOM 0 HA CYS A 14 0.059 -1.729 -2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.238 -3.740 -4.689 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.296 -3.686 -3.292 1.00 0.00 H new ATOM 218 N VAL A 15 1.970 -0.619 -3.559 1.00 0.00 N ATOM 219 CA VAL A 15 3.039 0.139 -4.194 1.00 0.00 C ATOM 220 C VAL A 15 4.364 -0.514 -3.814 1.00 0.00 C ATOM 221 O VAL A 15 4.529 -0.945 -2.664 1.00 0.00 O ATOM 222 CB VAL A 15 3.067 1.626 -3.725 1.00 0.00 C ATOM 223 CG1 VAL A 15 4.074 2.437 -4.530 1.00 0.00 C ATOM 224 CG2 VAL A 15 1.694 2.267 -3.800 1.00 0.00 C ATOM 0 H VAL A 15 2.041 -0.669 -2.543 1.00 0.00 H new ATOM 0 HA VAL A 15 2.872 0.134 -5.271 1.00 0.00 H new ATOM 0 HB VAL A 15 3.378 1.624 -2.680 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.072 3.470 -4.181 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.070 2.013 -4.401 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.802 2.410 -5.585 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.757 3.302 -3.465 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.336 2.240 -4.829 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.002 1.720 -3.160 1.00 0.00 H new ATOM 247 N ARG A 17 8.097 0.434 -3.635 1.00 0.00 N ATOM 248 CA ARG A 17 9.113 1.461 -3.702 1.00 0.00 C ATOM 249 C ARG A 17 10.455 0.937 -3.230 1.00 0.00 C ATOM 250 O ARG A 17 10.722 0.855 -2.019 1.00 0.00 O ATOM 251 CB ARG A 17 8.723 2.706 -2.899 1.00 0.00 C ATOM 252 CG ARG A 17 7.487 3.417 -3.416 1.00 0.00 C ATOM 253 CD ARG A 17 7.246 4.715 -2.669 1.00 0.00 C ATOM 254 NE ARG A 17 6.990 4.503 -1.235 1.00 0.00 N ATOM 255 CZ ARG A 17 7.527 5.228 -0.238 1.00 0.00 C ATOM 256 NH1 ARG A 17 8.450 6.144 -0.495 1.00 0.00 N ATOM 257 NH2 ARG A 17 7.147 5.014 1.013 1.00 0.00 N ATOM 0 HA ARG A 17 9.198 1.750 -4.750 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.555 2.418 -1.861 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.559 3.405 -2.904 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.602 3.623 -4.480 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.619 2.767 -3.309 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.113 5.365 -2.787 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.396 5.233 -3.113 1.00 0.00 H new ATOM 0 HE ARG A 17 6.356 3.747 -0.977 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.758 6.303 -1.454 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.853 6.690 0.267 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.448 4.300 1.219 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.553 5.563 1.770 1.00 0.00 H new ATOM 271 N ARG A 18 11.276 0.563 -4.205 1.00 0.00 N ATOM 272 CA ARG A 18 12.655 0.111 -4.020 1.00 0.00 C ATOM 273 C ARG A 18 12.749 -1.013 -2.969 1.00 0.00 C ATOM 274 O ARG A 18 13.540 -0.955 -2.025 1.00 0.00 O ATOM 275 CB ARG A 18 13.564 1.308 -3.673 1.00 0.00 C ATOM 276 CG ARG A 18 15.063 1.059 -3.843 1.00 0.00 C ATOM 277 CD ARG A 18 15.429 0.743 -5.296 1.00 0.00 C ATOM 278 NE ARG A 18 15.061 1.826 -6.220 1.00 0.00 N ATOM 279 CZ ARG A 18 15.173 1.779 -7.562 1.00 0.00 C ATOM 280 NH1 ARG A 18 15.584 0.674 -8.169 1.00 0.00 N ATOM 281 NH2 ARG A 18 14.856 2.837 -8.288 1.00 0.00 N ATOM 0 H ARG A 18 10.991 0.566 -5.184 1.00 0.00 H new ATOM 0 HA ARG A 18 13.007 -0.317 -4.959 1.00 0.00 H new ATOM 0 HB2 ARG A 18 13.279 2.153 -4.299 1.00 0.00 H new ATOM 0 HB3 ARG A 18 13.375 1.599 -2.640 1.00 0.00 H new ATOM 0 HG2 ARG A 18 15.617 1.938 -3.512 1.00 0.00 H new ATOM 0 HG3 ARG A 18 15.368 0.231 -3.204 1.00 0.00 H new ATOM 0 HD2 ARG A 18 16.501 0.560 -5.365 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.929 -0.176 -5.601 1.00 0.00 H new ATOM 0 HE ARG A 18 14.690 2.684 -5.811 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.819 -0.152 -7.619 1.00 0.00 H new ATOM 0 HH12 ARG A 18 15.665 0.650 -9.186 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.527 3.688 -7.832 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.940 2.802 -9.304 1.00 0.00 H new