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= -0.175 (180deg=-0.175) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.394 -2.511 1.009 1.00 0.00 N ATOM 2 CA GLY A 1 -12.235 -3.655 0.148 1.00 0.00 C ATOM 3 C GLY A 1 -11.284 -3.422 -1.014 1.00 0.00 C ATOM 4 O GLY A 1 -11.035 -4.339 -1.796 1.00 0.00 O ATOM 0 H2 GLY A 1 -13.055 -2.744 1.777 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.872 -4.495 0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.211 -3.940 -0.245 1.00 0.00 H new ATOM 8 N VAL A 2 -10.761 -2.212 -1.161 1.00 0.00 N ATOM 9 CA VAL A 2 -9.804 -1.965 -2.219 1.00 0.00 C ATOM 10 C VAL A 2 -8.404 -1.950 -1.645 1.00 0.00 C ATOM 11 O VAL A 2 -8.141 -1.314 -0.605 1.00 0.00 O ATOM 12 CB VAL A 2 -10.089 -0.679 -3.078 1.00 0.00 C ATOM 13 CG1 VAL A 2 -11.449 -0.755 -3.729 1.00 0.00 C ATOM 14 CG2 VAL A 2 -9.955 0.616 -2.289 1.00 0.00 C ATOM 0 H VAL A 2 -10.979 -1.407 -0.574 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.908 -2.788 -2.926 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.319 -0.658 -3.850 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.622 0.146 -4.317 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.492 -1.628 -4.381 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -12.217 -0.839 -2.960 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.165 1.463 -2.942 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.663 0.612 -1.460 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.941 0.701 -1.899 1.00 0.00 H new ATOM 24 N CYS A 3 -7.523 -2.653 -2.280 1.00 0.00 N ATOM 25 CA CYS A 3 -6.178 -2.787 -1.796 1.00 0.00 C ATOM 26 C CYS A 3 -5.177 -2.211 -2.769 1.00 0.00 C ATOM 27 O CYS A 3 -5.349 -2.298 -3.993 1.00 0.00 O ATOM 28 CB CYS A 3 -5.854 -4.257 -1.513 1.00 0.00 C ATOM 29 SG CYS A 3 -6.901 -5.033 -0.237 1.00 0.00 S ATOM 0 H CYS A 3 -7.711 -3.152 -3.149 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.105 -2.221 -0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.954 -4.822 -2.440 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.811 -4.333 -1.204 1.00 0.00 H new ATOM 34 N ARG A 4 -4.187 -1.566 -2.224 1.00 0.00 N ATOM 35 CA ARG A 4 -3.082 -1.066 -2.973 1.00 0.00 C ATOM 36 C ARG A 4 -1.826 -1.665 -2.428 1.00 0.00 C ATOM 37 O ARG A 4 -1.440 -1.395 -1.290 1.00 0.00 O ATOM 38 CB ARG A 4 -3.011 0.467 -2.944 1.00 0.00 C ATOM 39 CG ARG A 4 -4.022 1.158 -3.840 1.00 0.00 C ATOM 40 CD ARG A 4 -3.756 0.828 -5.308 1.00 0.00 C ATOM 41 NE ARG A 4 -4.677 1.515 -6.213 1.00 0.00 N ATOM 42 CZ ARG A 4 -4.642 1.426 -7.552 1.00 0.00 C ATOM 43 NH1 ARG A 4 -3.718 0.686 -8.164 1.00 0.00 N ATOM 44 NH2 ARG A 4 -5.519 2.090 -8.273 1.00 0.00 N ATOM 0 H ARG A 4 -4.129 -1.371 -1.224 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.210 -1.350 -4.018 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.160 0.806 -1.919 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.009 0.778 -3.240 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.030 0.845 -3.568 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.972 2.236 -3.689 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.732 1.104 -5.559 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.842 -0.248 -5.456 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.398 2.104 -5.797 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.025 0.178 -7.614 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.704 0.628 -9.182 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.222 2.670 -7.814 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.496 2.025 -9.291 1.00 0.00 H new ATOM 100 N ARG A 8 7.309 0.310 -1.494 1.00 0.00 N ATOM 101 CA ARG A 8 7.911 1.587 -1.260 1.00 0.00 C ATOM 102 C ARG A 8 9.046 1.409 -0.293 1.00 0.00 C ATOM 103 O ARG A 8 8.857 0.855 0.791 1.00 0.00 O ATOM 104 CB ARG A 8 6.871 2.562 -0.711 1.00 0.00 C ATOM 105 CG ARG A 8 7.366 3.988 -0.540 1.00 0.00 C ATOM 106 CD ARG A 8 6.252 4.888 -0.048 1.00 0.00 C ATOM 107 NE ARG A 8 5.109 4.913 -0.978 1.00 0.00 N ATOM 108 CZ ARG A 8 3.831 5.150 -0.624 1.00 0.00 C ATOM 109 NH1 ARG A 8 3.523 5.419 0.647 1.00 0.00 N ATOM 110 NH2 ARG A 8 2.874 5.120 -1.542 1.00 0.00 N ATOM 0 HA ARG A 8 8.295 2.001 -2.193 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.010 2.568 -1.380 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.522 2.195 0.254 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.195 4.008 0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.749 4.361 -1.490 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.915 4.546 0.931 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.635 5.900 0.083 1.00 0.00 H new ATOM 0 HE ARG A 8 5.300 4.738 -1.964 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.257 5.446 1.355 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.554 5.598 0.910 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.106 4.918 -2.514 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.906 5.299 -1.276 1.00 0.00 H new ATOM 124 N ARG A 9 10.232 1.813 -0.718 1.00 0.00 N ATOM 125 CA ARG A 9 11.464 1.700 0.066 1.00 0.00 C ATOM 126 C ARG A 9 11.762 0.211 0.350 1.00 0.00 C ATOM 127 O ARG A 9 12.291 -0.167 1.397 1.00 0.00 O ATOM 128 CB ARG A 9 11.374 2.547 1.377 1.00 0.00 C ATOM 129 CG ARG A 9 12.699 2.763 2.141 1.00 0.00 C ATOM 130 CD ARG A 9 13.696 3.635 1.360 1.00 0.00 C ATOM 131 NE ARG A 9 14.162 2.998 0.118 1.00 0.00 N ATOM 132 CZ ARG A 9 14.369 3.630 -1.049 1.00 0.00 C ATOM 133 NH1 ARG A 9 14.370 4.959 -1.107 1.00 0.00 N ATOM 134 NH2 ARG A 9 14.634 2.919 -2.146 1.00 0.00 N ATOM 0 H ARG A 9 10.374 2.238 -1.634 1.00 0.00 H new ATOM 0 HA ARG A 9 12.296 2.107 -0.508 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.960 3.524 1.126 1.00 0.00 H new ATOM 0 HB3 ARG A 9 10.666 2.063 2.050 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.488 3.231 3.102 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.155 1.795 2.351 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.226 4.589 1.119 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.555 3.854 1.995 1.00 0.00 H new ATOM 0 HE ARG A 9 14.343 1.994 0.146 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.213 5.507 -0.261 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.528 5.430 -1.998 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.678 1.901 -2.096 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.792 3.393 -3.035 1.00 0.00 H new ATOM 148 N GLY A 10 11.366 -0.626 -0.593 1.00 0.00 N ATOM 149 CA GLY A 10 11.568 -2.054 -0.491 1.00 0.00 C ATOM 150 C GLY A 10 10.422 -2.755 0.216 1.00 0.00 C ATOM 151 O GLY A 10 10.252 -3.965 0.093 1.00 0.00 O ATOM 0 H GLY A 10 10.896 -0.331 -1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.685 -2.473 -1.490 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.496 -2.249 0.047 1.00 0.00 H new ATOM 155 N VAL A 11 9.621 -2.002 0.917 1.00 0.00 N ATOM 156 CA VAL A 11 8.547 -2.560 1.699 1.00 0.00 C ATOM 157 C VAL A 11 7.319 -2.770 0.831 1.00 0.00 C ATOM 158 O VAL A 11 6.759 -1.813 0.303 1.00 0.00 O ATOM 159 CB VAL A 11 8.184 -1.634 2.889 1.00 0.00 C ATOM 160 CG1 VAL A 11 7.104 -2.261 3.758 1.00 0.00 C ATOM 161 CG2 VAL A 11 9.416 -1.311 3.720 1.00 0.00 C ATOM 0 H VAL A 11 9.692 -0.986 0.964 1.00 0.00 H new ATOM 0 HA VAL A 11 8.884 -3.519 2.092 1.00 0.00 H new ATOM 0 HB VAL A 11 7.793 -0.703 2.479 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.868 -1.591 4.585 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.208 -2.429 3.160 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.461 -3.212 4.152 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.136 -0.660 4.548 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.843 -2.234 4.112 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.154 -0.807 3.096 1.00 0.00 H new ATOM 221 N VAL A 15 -2.088 -1.827 1.411 1.00 0.00 N ATOM 222 CA VAL A 15 -3.022 -1.002 2.148 1.00 0.00 C ATOM 223 C VAL A 15 -4.432 -1.249 1.625 1.00 0.00 C ATOM 224 O VAL A 15 -4.710 -1.025 0.439 1.00 0.00 O ATOM 225 CB VAL A 15 -2.685 0.504 2.014 1.00 0.00 C ATOM 226 CG1 VAL A 15 -3.581 1.337 2.921 1.00 0.00 C ATOM 227 CG2 VAL A 15 -1.217 0.765 2.321 1.00 0.00 C ATOM 0 HA VAL A 15 -2.952 -1.272 3.202 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.870 0.800 0.982 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.329 2.392 2.812 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.624 1.183 2.643 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.433 1.033 3.957 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.008 1.830 2.219 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.996 0.447 3.340 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.594 0.205 1.624 1.00 0.00 H new ATOM 237 N CYS A 16 -5.301 -1.715 2.478 1.00 0.00 N ATOM 238 CA CYS A 16 -6.661 -2.019 2.094 1.00 0.00 C ATOM 239 C CYS A 16 -7.639 -1.132 2.837 1.00 0.00 C ATOM 240 O CYS A 16 -7.472 -0.879 4.033 1.00 0.00 O ATOM 241 CB CYS A 16 -6.980 -3.490 2.371 1.00 0.00 C ATOM 242 SG CYS A 16 -5.905 -4.676 1.495 1.00 0.00 S ATOM 0 H CYS A 16 -5.092 -1.896 3.460 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.760 -1.830 1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.900 -3.670 3.443 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.016 -3.683 2.091 1.00 0.00 H new ATOM 247 N ARG A 17 -8.618 -0.626 2.124 1.00 0.00 N ATOM 248 CA ARG A 17 -9.680 0.154 2.707 1.00 0.00 C ATOM 249 C ARG A 17 -10.901 0.031 1.820 1.00 0.00 C ATOM 250 O ARG A 17 -10.776 0.087 0.604 1.00 0.00 O ATOM 251 CB ARG A 17 -9.281 1.635 2.904 1.00 0.00 C ATOM 252 CG ARG A 17 -9.029 2.431 1.627 1.00 0.00 C ATOM 253 CD ARG A 17 -8.698 3.880 1.940 1.00 0.00 C ATOM 254 NE ARG A 17 -7.386 4.040 2.587 1.00 0.00 N ATOM 255 CZ ARG A 17 -7.153 4.717 3.720 1.00 0.00 C ATOM 256 NH1 ARG A 17 -8.158 5.049 4.530 1.00 0.00 N ATOM 257 NH2 ARG A 17 -5.907 5.000 4.071 1.00 0.00 N ATOM 0 H ARG A 17 -8.699 -0.746 1.114 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.898 -0.233 3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.069 2.132 3.470 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.379 1.670 3.515 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.208 1.980 1.070 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.911 2.386 0.987 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.715 4.459 1.017 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.471 4.292 2.589 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.586 3.598 2.135 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.114 4.788 4.290 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.971 5.564 5.390 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.131 4.703 3.480 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.724 5.515 4.932 1.00 0.00 H new ATOM 271 N ARG A 18 -12.044 -0.237 2.419 1.00 0.00 N ATOM 272 CA ARG A 18 -13.331 -0.386 1.714 1.00 0.00 C ATOM 273 C ARG A 18 -13.246 -1.559 0.706 1.00 0.00 C ATOM 274 O ARG A 18 -13.904 -1.574 -0.335 1.00 0.00 O ATOM 275 CB ARG A 18 -13.741 0.933 1.004 1.00 0.00 C ATOM 276 CG ARG A 18 -15.178 0.951 0.499 1.00 0.00 C ATOM 277 CD ARG A 18 -15.468 2.174 -0.342 1.00 0.00 C ATOM 278 NE ARG A 18 -16.857 2.171 -0.802 1.00 0.00 N ATOM 279 CZ ARG A 18 -17.269 2.261 -2.073 1.00 0.00 C ATOM 280 NH1 ARG A 18 -16.395 2.447 -3.075 1.00 0.00 N ATOM 281 NH2 ARG A 18 -18.567 2.181 -2.333 1.00 0.00 N ATOM 0 H ARG A 18 -12.121 -0.362 3.428 1.00 0.00 H new ATOM 0 HA ARG A 18 -14.104 -0.611 2.448 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.601 1.763 1.696 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.070 1.103 0.162 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -15.367 0.053 -0.090 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -15.861 0.925 1.348 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.275 3.075 0.240 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.796 2.199 -1.200 1.00 0.00 H new ATOM 0 HE ARG A 18 -17.580 2.093 -0.087 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.398 2.522 -2.874 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.728 2.513 -4.037 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -19.233 2.053 -1.571 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -18.899 2.247 -3.295 1.00 0.00 H new