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= -0.0462 (180deg=-0.0462) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.081 -1.015 -4.120 1.00 0.00 N ATOM 2 CA GLY A 1 11.008 -2.413 -4.366 1.00 0.00 C ATOM 3 C GLY A 1 10.132 -3.163 -3.382 1.00 0.00 C ATOM 4 O GLY A 1 9.797 -4.333 -3.607 1.00 0.00 O ATOM 0 H2 GLY A 1 11.696 -0.569 -4.830 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.627 -2.576 -5.374 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.014 -2.831 -4.334 1.00 0.00 H new ATOM 8 N VAL A 2 9.750 -2.511 -2.306 1.00 0.00 N ATOM 9 CA VAL A 2 8.954 -3.144 -1.281 1.00 0.00 C ATOM 10 C VAL A 2 7.523 -2.629 -1.347 1.00 0.00 C ATOM 11 O VAL A 2 7.279 -1.439 -1.152 1.00 0.00 O ATOM 12 CB VAL A 2 9.537 -2.860 0.129 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.713 -3.535 1.198 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.984 -3.309 0.219 1.00 0.00 C ATOM 0 H VAL A 2 9.981 -1.535 -2.119 1.00 0.00 H new ATOM 0 HA VAL A 2 8.969 -4.220 -1.455 1.00 0.00 H new ATOM 0 HB VAL A 2 9.500 -1.783 0.293 1.00 0.00 H new ATOM 0 HG11 VAL A 2 9.142 -3.321 2.177 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.690 -3.160 1.160 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.711 -4.612 1.030 1.00 0.00 H new ATOM 0 HG21 VAL A 2 11.369 -3.099 1.217 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.045 -4.380 0.025 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.578 -2.771 -0.520 1.00 0.00 H new ATOM 37 N ARG A 4 3.959 -1.981 -0.038 1.00 0.00 N ATOM 38 CA ARG A 4 3.228 -1.810 1.189 1.00 0.00 C ATOM 39 C ARG A 4 1.763 -1.840 0.870 1.00 0.00 C ATOM 40 O ARG A 4 1.301 -1.102 -0.006 1.00 0.00 O ATOM 41 CB ARG A 4 3.650 -0.524 1.900 1.00 0.00 C ATOM 42 CG ARG A 4 5.097 -0.585 2.353 1.00 0.00 C ATOM 43 CD ARG A 4 5.572 0.683 3.028 1.00 0.00 C ATOM 44 NE ARG A 4 6.956 0.513 3.479 1.00 0.00 N ATOM 45 CZ ARG A 4 7.839 1.487 3.730 1.00 0.00 C ATOM 46 NH1 ARG A 4 7.483 2.765 3.676 1.00 0.00 N ATOM 47 NH2 ARG A 4 9.079 1.167 4.065 1.00 0.00 N ATOM 0 HA ARG A 4 3.451 -2.621 1.883 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.514 0.325 1.230 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.005 -0.356 2.762 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.219 -1.421 3.041 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.731 -0.787 1.490 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.505 1.522 2.336 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.929 0.918 3.876 1.00 0.00 H new ATOM 0 HE ARG A 4 7.279 -0.445 3.615 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.523 3.018 3.440 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.169 3.494 3.870 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.353 0.187 4.130 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.761 1.901 4.259 1.00 0.00 H new ATOM 61 N CYS A 5 1.049 -2.699 1.530 1.00 0.00 N ATOM 62 CA CYS A 5 -0.329 -2.950 1.205 1.00 0.00 C ATOM 63 C CYS A 5 -1.263 -2.292 2.188 1.00 0.00 C ATOM 64 O CYS A 5 -1.175 -2.519 3.405 1.00 0.00 O ATOM 65 CB CYS A 5 -0.571 -4.448 1.138 1.00 0.00 C ATOM 66 SG CYS A 5 0.562 -5.331 -0.001 1.00 0.00 S ATOM 0 H CYS A 5 1.403 -3.250 2.312 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.539 -2.511 0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.466 -4.869 2.138 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.599 -4.627 0.823 1.00 0.00 H new ATOM 71 N VAL A 6 -2.147 -1.476 1.663 1.00 0.00 N ATOM 72 CA VAL A 6 -3.109 -0.735 2.445 1.00 0.00 C ATOM 73 C VAL A 6 -4.481 -0.916 1.812 1.00 0.00 C ATOM 74 O VAL A 6 -4.604 -0.962 0.570 1.00 0.00 O ATOM 75 CB VAL A 6 -2.771 0.797 2.463 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.731 1.591 3.349 1.00 0.00 C ATOM 77 CG2 VAL A 6 -1.335 1.048 2.887 1.00 0.00 C ATOM 0 H VAL A 6 -2.219 -1.305 0.660 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.087 -1.108 3.469 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.895 1.150 1.439 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.456 2.646 3.329 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.749 1.474 2.978 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.673 1.220 4.372 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.138 2.120 2.888 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.177 0.649 3.889 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.658 0.555 2.189 1.00 0.00 H new ATOM 100 N ARG A 8 -7.198 0.809 0.827 1.00 0.00 N ATOM 101 CA ARG A 8 -7.580 2.151 0.507 1.00 0.00 C ATOM 102 C ARG A 8 -8.786 2.106 -0.406 1.00 0.00 C ATOM 103 O ARG A 8 -8.726 1.496 -1.468 1.00 0.00 O ATOM 104 CB ARG A 8 -6.404 2.857 -0.190 1.00 0.00 C ATOM 105 CG ARG A 8 -6.624 4.337 -0.485 1.00 0.00 C ATOM 106 CD ARG A 8 -6.780 5.144 0.797 1.00 0.00 C ATOM 107 NE ARG A 8 -5.581 5.082 1.649 1.00 0.00 N ATOM 108 CZ ARG A 8 -5.514 5.521 2.915 1.00 0.00 C ATOM 109 NH1 ARG A 8 -6.591 5.986 3.528 1.00 0.00 N ATOM 110 NH2 ARG A 8 -4.369 5.481 3.569 1.00 0.00 N ATOM 0 HA ARG A 8 -7.834 2.703 1.412 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.517 2.754 0.435 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.195 2.342 -1.128 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.782 4.724 -1.060 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.514 4.458 -1.103 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.990 6.184 0.545 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.639 4.771 1.355 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.737 4.674 1.246 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.485 6.013 3.038 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.527 6.317 4.491 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.533 5.116 3.112 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.319 5.815 4.531 1.00 0.00 H new ATOM 124 N ARG A 9 -9.893 2.691 0.047 1.00 0.00 N ATOM 125 CA ARG A 9 -11.142 2.758 -0.727 1.00 0.00 C ATOM 126 C ARG A 9 -11.650 1.328 -0.999 1.00 0.00 C ATOM 127 O ARG A 9 -12.107 0.988 -2.090 1.00 0.00 O ATOM 128 CB ARG A 9 -10.915 3.574 -2.036 1.00 0.00 C ATOM 129 CG ARG A 9 -12.152 3.890 -2.896 1.00 0.00 C ATOM 130 CD ARG A 9 -13.168 4.770 -2.176 1.00 0.00 C ATOM 131 NE ARG A 9 -13.944 4.059 -1.141 1.00 0.00 N ATOM 132 CZ ARG A 9 -14.518 4.645 -0.083 1.00 0.00 C ATOM 133 NH1 ARG A 9 -14.296 5.927 0.166 1.00 0.00 N ATOM 134 NH2 ARG A 9 -15.295 3.939 0.731 1.00 0.00 N ATOM 0 H ARG A 9 -9.955 3.135 0.963 1.00 0.00 H new ATOM 0 HA ARG A 9 -11.913 3.279 -0.159 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.442 4.518 -1.767 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.205 3.027 -2.656 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.834 4.387 -3.812 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -12.632 2.956 -3.190 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.646 5.608 -1.714 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.857 5.189 -2.910 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.050 3.049 -1.239 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.688 6.468 -0.448 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.734 6.373 0.972 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.455 2.948 0.551 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.731 4.388 1.536 1.00 0.00 H new ATOM 148 N GLY A 10 -11.530 0.492 0.015 1.00 0.00 N ATOM 149 CA GLY A 10 -11.928 -0.896 -0.070 1.00 0.00 C ATOM 150 C GLY A 10 -11.029 -1.744 -0.969 1.00 0.00 C ATOM 151 O GLY A 10 -11.267 -2.947 -1.154 1.00 0.00 O ATOM 0 H GLY A 10 -11.152 0.760 0.924 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.931 -1.325 0.932 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.951 -0.948 -0.443 1.00 0.00 H new ATOM 155 N VAL A 11 -10.008 -1.131 -1.521 1.00 0.00 N ATOM 156 CA VAL A 11 -9.090 -1.800 -2.392 1.00 0.00 C ATOM 157 C VAL A 11 -7.807 -2.058 -1.640 1.00 0.00 C ATOM 158 O VAL A 11 -7.109 -1.117 -1.244 1.00 0.00 O ATOM 159 CB VAL A 11 -8.770 -0.945 -3.655 1.00 0.00 C ATOM 160 CG1 VAL A 11 -7.826 -1.682 -4.597 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.045 -0.543 -4.382 1.00 0.00 C ATOM 0 H VAL A 11 -9.795 -0.145 -1.372 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.547 -2.734 -2.719 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.269 -0.037 -3.318 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.622 -1.059 -5.468 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.892 -1.899 -4.079 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.288 -2.615 -4.918 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -9.791 0.053 -5.259 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -10.583 -1.438 -4.694 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.675 0.045 -3.714 1.00 0.00 H new ATOM 184 N ARG A 13 -4.557 -2.510 -1.936 1.00 0.00 N ATOM 185 CA ARG A 13 -3.572 -2.306 -2.964 1.00 0.00 C ATOM 186 C ARG A 13 -2.217 -2.153 -2.338 1.00 0.00 C ATOM 187 O ARG A 13 -2.102 -1.789 -1.163 1.00 0.00 O ATOM 188 CB ARG A 13 -3.923 -1.083 -3.832 1.00 0.00 C ATOM 189 CG ARG A 13 -4.002 0.239 -3.075 1.00 0.00 C ATOM 190 CD ARG A 13 -4.392 1.387 -3.995 1.00 0.00 C ATOM 191 NE ARG A 13 -3.427 1.591 -5.093 1.00 0.00 N ATOM 192 CZ ARG A 13 -3.433 2.625 -5.941 1.00 0.00 C ATOM 193 NH1 ARG A 13 -4.330 3.585 -5.812 1.00 0.00 N ATOM 194 NH2 ARG A 13 -2.537 2.689 -6.914 1.00 0.00 N ATOM 0 HA ARG A 13 -3.561 -3.176 -3.620 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.177 -0.989 -4.621 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.881 -1.264 -4.319 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.730 0.154 -2.268 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.038 0.453 -2.613 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.378 1.191 -4.416 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.471 2.304 -3.411 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.698 0.888 -5.215 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.022 3.540 -5.064 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.331 4.372 -6.461 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.842 1.949 -7.017 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.542 3.478 -7.561 1.00 0.00 H new ATOM 208 N CYS A 14 -1.207 -2.438 -3.089 1.00 0.00 N ATOM 209 CA CYS A 14 0.125 -2.378 -2.597 1.00 0.00 C ATOM 210 C CYS A 14 0.927 -1.382 -3.410 1.00 0.00 C ATOM 211 O CYS A 14 0.921 -1.424 -4.643 1.00 0.00 O ATOM 212 CB CYS A 14 0.753 -3.777 -2.643 1.00 0.00 C ATOM 213 SG CYS A 14 -0.265 -5.083 -1.843 1.00 0.00 S ATOM 0 H CYS A 14 -1.284 -2.720 -4.066 1.00 0.00 H new ATOM 0 HA CYS A 14 0.123 -2.041 -1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.926 -4.052 -3.683 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.728 -3.742 -2.157 1.00 0.00 H new ATOM 218 N VAL A 15 1.546 -0.452 -2.732 1.00 0.00 N ATOM 219 CA VAL A 15 2.378 0.534 -3.377 1.00 0.00 C ATOM 220 C VAL A 15 3.836 0.166 -3.189 1.00 0.00 C ATOM 221 O VAL A 15 4.273 -0.150 -2.078 1.00 0.00 O ATOM 222 CB VAL A 15 2.066 1.983 -2.884 1.00 0.00 C ATOM 223 CG1 VAL A 15 2.157 2.111 -1.370 1.00 0.00 C ATOM 224 CG2 VAL A 15 2.958 3.020 -3.566 1.00 0.00 C ATOM 0 H VAL A 15 1.489 -0.355 -1.718 1.00 0.00 H new ATOM 0 HA VAL A 15 2.155 0.533 -4.444 1.00 0.00 H new ATOM 0 HB VAL A 15 1.034 2.185 -3.169 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.932 3.137 -1.077 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.440 1.435 -0.904 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.164 1.853 -1.043 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.709 4.014 -3.195 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.003 2.802 -3.346 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.799 2.984 -4.644 1.00 0.00 H new ATOM 247 N ARG A 17 7.402 0.802 -2.733 1.00 0.00 N ATOM 248 CA ARG A 17 8.314 1.778 -2.231 1.00 0.00 C ATOM 249 C ARG A 17 9.691 1.149 -2.125 1.00 0.00 C ATOM 250 O ARG A 17 9.936 0.280 -1.281 1.00 0.00 O ATOM 251 CB ARG A 17 7.804 2.333 -0.892 1.00 0.00 C ATOM 252 CG ARG A 17 8.665 3.427 -0.273 1.00 0.00 C ATOM 253 CD ARG A 17 7.780 4.523 0.310 1.00 0.00 C ATOM 254 NE ARG A 17 7.017 5.184 -0.768 1.00 0.00 N ATOM 255 CZ ARG A 17 5.802 5.740 -0.673 1.00 0.00 C ATOM 256 NH1 ARG A 17 5.170 5.804 0.494 1.00 0.00 N ATOM 257 NH2 ARG A 17 5.229 6.254 -1.762 1.00 0.00 N ATOM 0 HA ARG A 17 8.387 2.627 -2.910 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.797 2.725 -1.039 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.725 1.510 -0.182 1.00 0.00 H new ATOM 0 HG2 ARG A 17 9.297 3.005 0.508 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.330 3.848 -1.027 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.095 4.097 1.043 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.393 5.256 0.835 1.00 0.00 H new ATOM 0 HE ARG A 17 7.464 5.221 -1.684 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.610 5.427 1.333 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.245 6.230 0.550 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.716 6.222 -2.658 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.304 6.679 -1.699 1.00 0.00 H new ATOM 271 N ARG A 18 10.547 1.528 -3.065 1.00 0.00 N ATOM 272 CA ARG A 18 11.922 1.047 -3.186 1.00 0.00 C ATOM 273 C ARG A 18 11.957 -0.496 -3.289 1.00 0.00 C ATOM 274 O ARG A 18 12.722 -1.188 -2.608 1.00 0.00 O ATOM 275 CB ARG A 18 12.801 1.595 -2.043 1.00 0.00 C ATOM 276 CG ARG A 18 14.292 1.318 -2.195 1.00 0.00 C ATOM 277 CD ARG A 18 15.088 2.004 -1.109 1.00 0.00 C ATOM 278 NE ARG A 18 14.643 1.616 0.231 1.00 0.00 N ATOM 279 CZ ARG A 18 14.861 2.328 1.339 1.00 0.00 C ATOM 280 NH1 ARG A 18 15.524 3.472 1.280 1.00 0.00 N ATOM 281 NH2 ARG A 18 14.405 1.894 2.505 1.00 0.00 N ATOM 0 H ARG A 18 10.297 2.201 -3.790 1.00 0.00 H new ATOM 0 HA ARG A 18 12.348 1.430 -4.113 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.651 2.672 -1.973 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.460 1.164 -1.102 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.471 0.243 -2.157 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.631 1.663 -3.172 1.00 0.00 H new ATOM 0 HD2 ARG A 18 16.144 1.759 -1.225 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.997 3.084 -1.222 1.00 0.00 H new ATOM 0 HE ARG A 18 14.130 0.739 0.324 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.872 3.814 0.384 1.00 0.00 H new ATOM 0 HH12 ARG A 18 15.687 4.011 2.130 1.00 0.00 H new ATOM 0 HH21 ARG A 18 13.888 1.016 2.556 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.571 2.438 3.352 1.00 0.00 H new