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 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.312 -1.764 -3.213 1.00 0.00 N ATOM 2 CA GLY A 1 11.150 -3.115 -2.821 1.00 0.00 C ATOM 3 C GLY A 1 9.998 -3.343 -1.853 1.00 0.00 C ATOM 4 O GLY A 1 9.381 -4.409 -1.867 1.00 0.00 O ATOM 0 H2 GLY A 1 12.114 -1.687 -3.871 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.990 -3.724 -3.711 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.074 -3.462 -2.359 1.00 0.00 H new ATOM 8 N VAL A 2 9.681 -2.345 -1.040 1.00 0.00 N ATOM 9 CA VAL A 2 8.657 -2.485 -0.018 1.00 0.00 C ATOM 10 C VAL A 2 7.273 -2.385 -0.642 1.00 0.00 C ATOM 11 O VAL A 2 6.861 -1.320 -1.105 1.00 0.00 O ATOM 12 CB VAL A 2 8.812 -1.413 1.100 1.00 0.00 C ATOM 13 CG1 VAL A 2 7.779 -1.610 2.206 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.222 -1.434 1.676 1.00 0.00 C ATOM 0 H VAL A 2 10.122 -1.426 -1.070 1.00 0.00 H new ATOM 0 HA VAL A 2 8.779 -3.467 0.438 1.00 0.00 H new ATOM 0 HB VAL A 2 8.637 -0.437 0.648 1.00 0.00 H new ATOM 0 HG11 VAL A 2 7.915 -0.845 2.971 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.776 -1.529 1.786 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.907 -2.596 2.652 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.308 -0.677 2.456 1.00 0.00 H new ATOM 0 HG22 VAL A 2 10.427 -2.417 2.100 1.00 0.00 H new ATOM 0 HG23 VAL A 2 10.941 -1.223 0.885 1.00 0.00 H new ATOM 37 N ARG A 4 3.874 -1.849 -0.267 1.00 0.00 N ATOM 38 CA ARG A 4 2.920 -1.260 0.643 1.00 0.00 C ATOM 39 C ARG A 4 1.531 -1.428 0.118 1.00 0.00 C ATOM 40 O ARG A 4 1.154 -0.783 -0.849 1.00 0.00 O ATOM 41 CB ARG A 4 3.206 0.224 0.834 1.00 0.00 C ATOM 42 CG ARG A 4 4.422 0.521 1.671 1.00 0.00 C ATOM 43 CD ARG A 4 4.192 0.111 3.117 1.00 0.00 C ATOM 44 NE ARG A 4 5.335 0.423 3.957 1.00 0.00 N ATOM 45 CZ ARG A 4 5.394 0.239 5.273 1.00 0.00 C ATOM 46 NH1 ARG A 4 4.316 -0.155 5.953 1.00 0.00 N ATOM 47 NH2 ARG A 4 6.517 0.514 5.915 1.00 0.00 N ATOM 0 HA ARG A 4 3.011 -1.769 1.603 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.332 0.686 -0.145 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.338 0.692 1.298 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.285 -0.011 1.270 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.653 1.585 1.622 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.309 0.620 3.502 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.989 -0.959 3.163 1.00 0.00 H new ATOM 0 HE ARG A 4 6.159 0.815 3.501 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.436 -0.318 5.464 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.372 -0.293 6.962 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.326 0.863 5.401 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.574 0.377 6.924 1.00 0.00 H new ATOM 61 N CYS A 5 0.796 -2.304 0.714 1.00 0.00 N ATOM 62 CA CYS A 5 -0.559 -2.510 0.332 1.00 0.00 C ATOM 63 C CYS A 5 -1.456 -1.730 1.219 1.00 0.00 C ATOM 64 O CYS A 5 -1.630 -2.049 2.394 1.00 0.00 O ATOM 65 CB CYS A 5 -0.926 -3.970 0.340 1.00 0.00 C ATOM 66 SG CYS A 5 0.073 -4.986 -0.805 1.00 0.00 S ATOM 0 H CYS A 5 1.117 -2.897 1.479 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.681 -2.158 -0.693 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.810 -4.359 1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.979 -4.072 0.078 1.00 0.00 H new ATOM 71 N VAL A 6 -2.019 -0.720 0.661 1.00 0.00 N ATOM 72 CA VAL A 6 -2.882 0.159 1.380 1.00 0.00 C ATOM 73 C VAL A 6 -4.295 -0.208 1.033 1.00 0.00 C ATOM 74 O VAL A 6 -4.640 -0.349 -0.142 1.00 0.00 O ATOM 75 CB VAL A 6 -2.640 1.645 1.009 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.456 2.584 1.901 1.00 0.00 C ATOM 77 CG2 VAL A 6 -1.156 2.002 1.059 1.00 0.00 C ATOM 0 H VAL A 6 -1.895 -0.473 -0.321 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.684 0.052 2.447 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.980 1.779 -0.018 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.263 3.618 1.614 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.518 2.367 1.783 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.169 2.437 2.942 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.025 3.051 0.793 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.775 1.832 2.066 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.608 1.378 0.354 1.00 0.00 H new ATOM 100 N ARG A 8 -7.500 1.023 0.704 1.00 0.00 N ATOM 101 CA ARG A 8 -8.306 2.195 0.540 1.00 0.00 C ATOM 102 C ARG A 8 -9.739 1.765 0.358 1.00 0.00 C ATOM 103 O ARG A 8 -10.137 1.353 -0.740 1.00 0.00 O ATOM 104 CB ARG A 8 -7.824 3.008 -0.661 1.00 0.00 C ATOM 105 CG ARG A 8 -6.442 3.620 -0.480 1.00 0.00 C ATOM 106 CD ARG A 8 -6.010 4.364 -1.725 1.00 0.00 C ATOM 107 NE ARG A 8 -4.774 5.134 -1.521 1.00 0.00 N ATOM 108 CZ ARG A 8 -3.894 5.438 -2.487 1.00 0.00 C ATOM 109 NH1 ARG A 8 -4.056 4.944 -3.716 1.00 0.00 N ATOM 110 NH2 ARG A 8 -2.853 6.233 -2.221 1.00 0.00 N ATOM 0 HA ARG A 8 -8.225 2.831 1.421 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.813 2.365 -1.541 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.540 3.806 -0.858 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.451 4.302 0.370 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.720 2.836 -0.252 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.861 3.652 -2.536 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.807 5.039 -2.036 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.571 5.461 -0.576 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.849 4.336 -3.921 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.387 5.175 -4.451 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.726 6.610 -1.282 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.185 6.463 -2.957 1.00 0.00 H new ATOM 124 N ARG A 9 -10.488 1.815 1.453 1.00 0.00 N ATOM 125 CA ARG A 9 -11.886 1.404 1.521 1.00 0.00 C ATOM 126 C ARG A 9 -12.042 -0.002 0.936 1.00 0.00 C ATOM 127 O ARG A 9 -12.735 -0.216 -0.063 1.00 0.00 O ATOM 128 CB ARG A 9 -12.827 2.425 0.841 1.00 0.00 C ATOM 129 CG ARG A 9 -14.313 2.116 1.031 1.00 0.00 C ATOM 130 CD ARG A 9 -15.205 3.141 0.352 1.00 0.00 C ATOM 131 NE ARG A 9 -15.015 4.486 0.896 1.00 0.00 N ATOM 132 CZ ARG A 9 -15.905 5.474 0.826 1.00 0.00 C ATOM 133 NH1 ARG A 9 -17.097 5.270 0.272 1.00 0.00 N ATOM 134 NH2 ARG A 9 -15.603 6.663 1.319 1.00 0.00 N ATOM 0 H ARG A 9 -10.129 2.153 2.346 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.185 1.375 2.569 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.618 3.418 1.238 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.605 2.455 -0.226 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.530 1.126 0.630 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.543 2.086 2.096 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.995 3.151 -0.718 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -16.248 2.847 0.470 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.131 4.682 1.366 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -17.335 4.352 -0.103 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.773 6.032 0.222 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -14.692 6.820 1.750 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.281 7.423 1.268 1.00 0.00 H new ATOM 148 N GLY A 10 -11.307 -0.931 1.521 1.00 0.00 N ATOM 149 CA GLY A 10 -11.330 -2.303 1.118 1.00 0.00 C ATOM 150 C GLY A 10 -10.546 -2.603 -0.156 1.00 0.00 C ATOM 151 O GLY A 10 -10.280 -3.777 -0.463 1.00 0.00 O ATOM 0 H GLY A 10 -10.674 -0.739 2.297 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.929 -2.913 1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.366 -2.608 0.972 1.00 0.00 H new ATOM 155 N VAL A 11 -10.171 -1.580 -0.892 1.00 0.00 N ATOM 156 CA VAL A 11 -9.451 -1.768 -2.128 1.00 0.00 C ATOM 157 C VAL A 11 -7.958 -1.704 -1.876 1.00 0.00 C ATOM 158 O VAL A 11 -7.433 -0.677 -1.446 1.00 0.00 O ATOM 159 CB VAL A 11 -9.850 -0.722 -3.193 1.00 0.00 C ATOM 160 CG1 VAL A 11 -9.105 -0.975 -4.503 1.00 0.00 C ATOM 161 CG2 VAL A 11 -11.356 -0.743 -3.415 1.00 0.00 C ATOM 0 H VAL A 11 -10.355 -0.606 -0.653 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.715 -2.752 -2.515 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.569 0.267 -2.831 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -9.400 -0.228 -5.240 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.031 -0.909 -4.329 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.352 -1.969 -4.876 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.623 -0.001 -4.168 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.660 -1.732 -3.757 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.865 -0.510 -2.480 1.00 0.00 H new ATOM 184 N ARG A 13 -4.321 -1.325 -2.714 1.00 0.00 N ATOM 185 CA ARG A 13 -3.421 -0.700 -3.632 1.00 0.00 C ATOM 186 C ARG A 13 -2.024 -0.940 -3.120 1.00 0.00 C ATOM 187 O ARG A 13 -1.621 -0.371 -2.108 1.00 0.00 O ATOM 188 CB ARG A 13 -3.725 0.808 -3.721 1.00 0.00 C ATOM 189 CG ARG A 13 -2.799 1.654 -4.616 1.00 0.00 C ATOM 190 CD ARG A 13 -2.786 1.210 -6.083 1.00 0.00 C ATOM 191 NE ARG A 13 -1.887 0.066 -6.352 1.00 0.00 N ATOM 192 CZ ARG A 13 -1.989 -0.767 -7.405 1.00 0.00 C ATOM 193 NH1 ARG A 13 -3.042 -0.700 -8.211 1.00 0.00 N ATOM 194 NH2 ARG A 13 -1.033 -1.671 -7.629 1.00 0.00 N ATOM 0 HA ARG A 13 -3.530 -1.114 -4.634 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.747 0.927 -4.081 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.692 1.221 -2.713 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.112 2.697 -4.564 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.784 1.606 -4.222 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.800 0.942 -6.381 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.483 2.052 -6.705 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.131 -0.105 -5.688 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.777 -0.016 -8.034 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.116 -1.333 -9.008 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.229 -1.729 -7.004 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.106 -2.304 -8.425 1.00 0.00 H new ATOM 208 N CYS A 14 -1.327 -1.821 -3.764 1.00 0.00 N ATOM 209 CA CYS A 14 0.020 -2.125 -3.394 1.00 0.00 C ATOM 210 C CYS A 14 0.972 -1.297 -4.207 1.00 0.00 C ATOM 211 O CYS A 14 0.924 -1.304 -5.439 1.00 0.00 O ATOM 212 CB CYS A 14 0.315 -3.619 -3.541 1.00 0.00 C ATOM 213 SG CYS A 14 -0.826 -4.713 -2.605 1.00 0.00 S ATOM 0 H CYS A 14 -1.675 -2.351 -4.563 1.00 0.00 H new ATOM 0 HA CYS A 14 0.155 -1.876 -2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.268 -3.884 -4.597 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.336 -3.810 -3.209 1.00 0.00 H new ATOM 218 N VAL A 15 1.756 -0.517 -3.514 1.00 0.00 N ATOM 219 CA VAL A 15 2.755 0.323 -4.107 1.00 0.00 C ATOM 220 C VAL A 15 4.106 -0.201 -3.672 1.00 0.00 C ATOM 221 O VAL A 15 4.391 -0.287 -2.477 1.00 0.00 O ATOM 222 CB VAL A 15 2.632 1.784 -3.616 1.00 0.00 C ATOM 223 CG1 VAL A 15 3.558 2.718 -4.386 1.00 0.00 C ATOM 224 CG2 VAL A 15 1.189 2.280 -3.636 1.00 0.00 C ATOM 0 H VAL A 15 1.715 -0.448 -2.497 1.00 0.00 H new ATOM 0 HA VAL A 15 2.631 0.310 -5.190 1.00 0.00 H new ATOM 0 HB VAL A 15 2.954 1.793 -2.575 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.442 3.735 -4.012 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.591 2.398 -4.252 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.304 2.690 -5.446 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.154 3.311 -3.283 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.802 2.232 -4.654 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.580 1.652 -2.986 1.00 0.00 H new ATOM 247 N ARG A 17 7.513 0.492 -3.126 1.00 0.00 N ATOM 248 CA ARG A 17 8.442 1.576 -2.915 1.00 0.00 C ATOM 249 C ARG A 17 9.761 1.016 -2.446 1.00 0.00 C ATOM 250 O ARG A 17 9.874 0.564 -1.287 1.00 0.00 O ATOM 251 CB ARG A 17 7.912 2.551 -1.870 1.00 0.00 C ATOM 252 CG ARG A 17 6.583 3.193 -2.208 1.00 0.00 C ATOM 253 CD ARG A 17 6.187 4.189 -1.137 1.00 0.00 C ATOM 254 NE ARG A 17 7.163 5.285 -1.032 1.00 0.00 N ATOM 255 CZ ARG A 17 7.345 6.072 0.037 1.00 0.00 C ATOM 256 NH1 ARG A 17 6.674 5.853 1.156 1.00 0.00 N ATOM 257 NH2 ARG A 17 8.232 7.053 -0.020 1.00 0.00 N ATOM 0 HA ARG A 17 8.571 2.110 -3.856 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.813 2.024 -0.921 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.651 3.338 -1.722 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.650 3.695 -3.173 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.815 2.425 -2.301 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.203 4.598 -1.365 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.106 3.679 -0.177 1.00 0.00 H new ATOM 0 HE ARG A 17 7.753 5.461 -1.845 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.011 5.080 1.210 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.819 6.458 1.965 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.770 7.205 -0.873 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.377 7.657 0.789 1.00 0.00 H new ATOM 271 N ARG A 18 10.741 1.016 -3.349 1.00 0.00 N ATOM 272 CA ARG A 18 12.088 0.503 -3.101 1.00 0.00 C ATOM 273 C ARG A 18 12.011 -0.911 -2.502 1.00 0.00 C ATOM 274 O ARG A 18 12.490 -1.193 -1.390 1.00 0.00 O ATOM 275 CB ARG A 18 12.896 1.490 -2.227 1.00 0.00 C ATOM 276 CG ARG A 18 14.336 1.077 -1.950 1.00 0.00 C ATOM 277 CD ARG A 18 15.033 2.115 -1.102 1.00 0.00 C ATOM 278 NE ARG A 18 16.321 1.651 -0.564 1.00 0.00 N ATOM 279 CZ ARG A 18 17.485 2.288 -0.709 1.00 0.00 C ATOM 280 NH1 ARG A 18 17.610 3.276 -1.596 1.00 0.00 N ATOM 281 NH2 ARG A 18 18.531 1.902 -0.002 1.00 0.00 N ATOM 0 H ARG A 18 10.618 1.380 -4.294 1.00 0.00 H new ATOM 0 HA ARG A 18 12.627 0.420 -4.045 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.901 2.464 -2.716 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.380 1.614 -1.275 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.352 0.113 -1.441 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.871 0.949 -2.891 1.00 0.00 H new ATOM 0 HD2 ARG A 18 15.197 3.012 -1.699 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.381 2.397 -0.275 1.00 0.00 H new ATOM 0 HE ARG A 18 16.325 0.776 -0.040 1.00 0.00 H new ATOM 0 HH11 ARG A 18 16.813 3.550 -2.170 1.00 0.00 H new ATOM 0 HH12 ARG A 18 18.503 3.758 -1.700 1.00 0.00 H new ATOM 0 HH21 ARG A 18 18.446 1.122 0.650 1.00 0.00 H new ATOM 0 HH22 ARG A 18 19.424 2.384 -0.107 1.00 0.00 H new