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= -0.0904 (180deg=-0.0904) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.148 -0.846 -3.627 1.00 0.00 N ATOM 2 CA GLY A 1 11.059 -2.263 -3.703 1.00 0.00 C ATOM 3 C GLY A 1 10.270 -2.897 -2.572 1.00 0.00 C ATOM 4 O GLY A 1 10.038 -4.106 -2.583 1.00 0.00 O ATOM 0 H2 GLY A 1 11.701 -0.489 -4.432 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.597 -2.537 -4.652 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.066 -2.680 -3.707 1.00 0.00 H new ATOM 8 N VAL A 2 9.856 -2.115 -1.604 1.00 0.00 N ATOM 9 CA VAL A 2 9.104 -2.651 -0.492 1.00 0.00 C ATOM 10 C VAL A 2 7.625 -2.589 -0.809 1.00 0.00 C ATOM 11 O VAL A 2 7.050 -1.505 -0.945 1.00 0.00 O ATOM 12 CB VAL A 2 9.406 -1.901 0.834 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.626 -2.504 1.999 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.898 -1.934 1.124 1.00 0.00 C ATOM 0 H VAL A 2 10.025 -1.110 -1.562 1.00 0.00 H new ATOM 0 HA VAL A 2 9.408 -3.688 -0.347 1.00 0.00 H new ATOM 0 HB VAL A 2 9.088 -0.865 0.718 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.858 -1.958 2.914 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.557 -2.434 1.796 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.905 -3.551 2.121 1.00 0.00 H new ATOM 0 HG21 VAL A 2 11.099 -1.405 2.056 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.228 -2.969 1.215 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.438 -1.451 0.309 1.00 0.00 H new ATOM 37 N ARG A 4 4.241 -2.331 -0.097 1.00 0.00 N ATOM 38 CA ARG A 4 3.371 -1.880 0.945 1.00 0.00 C ATOM 39 C ARG A 4 1.959 -1.856 0.411 1.00 0.00 C ATOM 40 O ARG A 4 1.708 -1.327 -0.679 1.00 0.00 O ATOM 41 CB ARG A 4 3.779 -0.493 1.444 1.00 0.00 C ATOM 42 CG ARG A 4 2.931 -0.006 2.605 1.00 0.00 C ATOM 43 CD ARG A 4 3.335 1.378 3.056 1.00 0.00 C ATOM 44 NE ARG A 4 2.503 1.829 4.174 1.00 0.00 N ATOM 45 CZ ARG A 4 2.453 3.073 4.645 1.00 0.00 C ATOM 46 NH1 ARG A 4 3.242 4.012 4.146 1.00 0.00 N ATOM 47 NH2 ARG A 4 1.636 3.364 5.642 1.00 0.00 N ATOM 0 HA ARG A 4 3.439 -2.561 1.793 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.825 -0.516 1.750 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.703 0.219 0.622 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.882 0.000 2.311 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.024 -0.701 3.439 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.383 1.375 3.356 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.243 2.077 2.224 1.00 0.00 H new ATOM 0 HE ARG A 4 1.913 1.132 4.629 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.894 3.784 3.395 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.198 4.963 4.512 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.047 2.637 6.048 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.594 4.316 6.006 1.00 0.00 H new ATOM 61 N CYS A 5 1.056 -2.441 1.138 1.00 0.00 N ATOM 62 CA CYS A 5 -0.310 -2.513 0.713 1.00 0.00 C ATOM 63 C CYS A 5 -1.153 -1.487 1.413 1.00 0.00 C ATOM 64 O CYS A 5 -1.162 -1.401 2.636 1.00 0.00 O ATOM 65 CB CYS A 5 -0.849 -3.920 0.903 1.00 0.00 C ATOM 66 SG CYS A 5 0.127 -5.179 0.001 1.00 0.00 S ATOM 0 H CYS A 5 1.243 -2.880 2.039 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.355 -2.282 -0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.853 -4.162 1.966 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.884 -3.957 0.563 1.00 0.00 H new ATOM 71 N VAL A 6 -1.816 -0.680 0.633 1.00 0.00 N ATOM 72 CA VAL A 6 -2.697 0.328 1.145 1.00 0.00 C ATOM 73 C VAL A 6 -4.104 -0.189 0.979 1.00 0.00 C ATOM 74 O VAL A 6 -4.490 -0.619 -0.114 1.00 0.00 O ATOM 75 CB VAL A 6 -2.561 1.665 0.371 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.403 2.769 1.011 1.00 0.00 C ATOM 77 CG2 VAL A 6 -1.101 2.094 0.234 1.00 0.00 C ATOM 0 H VAL A 6 -1.759 -0.705 -0.385 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.448 0.526 2.188 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.946 1.494 -0.634 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.284 3.692 0.444 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.452 2.474 1.009 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.073 2.929 2.038 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.048 3.035 -0.314 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.666 2.226 1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.546 1.327 -0.307 1.00 0.00 H new ATOM 100 N ARG A 8 -7.728 1.008 1.378 1.00 0.00 N ATOM 101 CA ARG A 8 -8.592 2.130 1.572 1.00 0.00 C ATOM 102 C ARG A 8 -9.904 1.927 0.851 1.00 0.00 C ATOM 103 O ARG A 8 -9.927 1.711 -0.370 1.00 0.00 O ATOM 104 CB ARG A 8 -7.929 3.434 1.113 1.00 0.00 C ATOM 105 CG ARG A 8 -8.775 4.673 1.386 1.00 0.00 C ATOM 106 CD ARG A 8 -8.107 5.942 0.894 1.00 0.00 C ATOM 107 NE ARG A 8 -7.958 5.977 -0.568 1.00 0.00 N ATOM 108 CZ ARG A 8 -7.489 7.027 -1.260 1.00 0.00 C ATOM 109 NH1 ARG A 8 -7.093 8.127 -0.624 1.00 0.00 N ATOM 110 NH2 ARG A 8 -7.423 6.978 -2.586 1.00 0.00 N ATOM 0 HA ARG A 8 -8.789 2.211 2.641 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.968 3.541 1.617 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.724 3.372 0.044 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.745 4.563 0.900 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.962 4.754 2.457 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.692 6.803 1.216 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.124 6.033 1.357 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.230 5.146 -1.093 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.145 8.175 0.394 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.737 8.922 -1.154 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.729 6.141 -3.081 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.066 7.778 -3.109 1.00 0.00 H new ATOM 124 N ARG A 9 -10.977 1.956 1.627 1.00 0.00 N ATOM 125 CA ARG A 9 -12.355 1.899 1.150 1.00 0.00 C ATOM 126 C ARG A 9 -12.597 0.662 0.274 1.00 0.00 C ATOM 127 O ARG A 9 -13.103 0.741 -0.844 1.00 0.00 O ATOM 128 CB ARG A 9 -12.689 3.207 0.428 1.00 0.00 C ATOM 129 CG ARG A 9 -14.158 3.430 0.137 1.00 0.00 C ATOM 130 CD ARG A 9 -14.373 4.817 -0.414 1.00 0.00 C ATOM 131 NE ARG A 9 -13.967 5.848 0.554 1.00 0.00 N ATOM 132 CZ ARG A 9 -14.026 7.168 0.357 1.00 0.00 C ATOM 133 NH1 ARG A 9 -14.383 7.658 -0.828 1.00 0.00 N ATOM 134 NH2 ARG A 9 -13.691 7.991 1.342 1.00 0.00 N ATOM 0 H ARG A 9 -10.912 2.022 2.643 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.030 1.795 2.000 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.325 4.039 1.031 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.141 3.233 -0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.512 2.687 -0.578 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.741 3.298 1.048 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.803 4.936 -1.336 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -15.424 4.950 -0.670 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.609 5.527 1.454 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.614 7.024 -1.593 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.426 8.667 -0.971 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.391 7.615 2.241 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.733 9.000 1.200 1.00 0.00 H new ATOM 148 N GLY A 10 -12.162 -0.465 0.781 1.00 0.00 N ATOM 149 CA GLY A 10 -12.348 -1.711 0.127 1.00 0.00 C ATOM 150 C GLY A 10 -11.439 -1.911 -1.063 1.00 0.00 C ATOM 151 O GLY A 10 -11.610 -2.870 -1.828 1.00 0.00 O ATOM 0 H GLY A 10 -11.665 -0.530 1.669 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.179 -2.516 0.842 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.385 -1.789 -0.201 1.00 0.00 H new ATOM 155 N VAL A 11 -10.496 -1.017 -1.248 1.00 0.00 N ATOM 156 CA VAL A 11 -9.551 -1.127 -2.326 1.00 0.00 C ATOM 157 C VAL A 11 -8.163 -1.334 -1.749 1.00 0.00 C ATOM 158 O VAL A 11 -7.657 -0.492 -1.002 1.00 0.00 O ATOM 159 CB VAL A 11 -9.558 0.131 -3.246 1.00 0.00 C ATOM 160 CG1 VAL A 11 -8.597 -0.048 -4.416 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.965 0.430 -3.752 1.00 0.00 C ATOM 0 H VAL A 11 -10.365 -0.197 -0.656 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.840 -1.979 -2.941 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.222 0.981 -2.652 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.619 0.842 -5.044 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.586 -0.200 -4.037 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.898 -0.915 -5.005 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.942 1.312 -4.392 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.335 -0.422 -4.322 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.625 0.614 -2.904 1.00 0.00 H new ATOM 184 N ARG A 13 -4.336 -1.863 -2.679 1.00 0.00 N ATOM 185 CA ARG A 13 -3.320 -1.706 -3.691 1.00 0.00 C ATOM 186 C ARG A 13 -1.941 -1.792 -3.077 1.00 0.00 C ATOM 187 O ARG A 13 -1.633 -1.092 -2.110 1.00 0.00 O ATOM 188 CB ARG A 13 -3.504 -0.394 -4.468 1.00 0.00 C ATOM 189 CG ARG A 13 -4.665 -0.415 -5.460 1.00 0.00 C ATOM 190 CD ARG A 13 -4.376 -1.393 -6.592 1.00 0.00 C ATOM 191 NE ARG A 13 -5.463 -1.497 -7.568 1.00 0.00 N ATOM 192 CZ ARG A 13 -5.376 -2.170 -8.728 1.00 0.00 C ATOM 193 NH1 ARG A 13 -4.211 -2.700 -9.113 1.00 0.00 N ATOM 194 NH2 ARG A 13 -6.442 -2.287 -9.506 1.00 0.00 N ATOM 0 HA ARG A 13 -3.424 -2.523 -4.405 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.662 0.418 -3.758 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.583 -0.171 -5.007 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.584 -0.701 -4.949 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.824 0.584 -5.865 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.466 -1.083 -7.106 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.183 -2.379 -6.169 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.343 -1.028 -7.353 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.384 -2.594 -8.526 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.149 -3.210 -9.994 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.328 -1.866 -9.224 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.377 -2.798 -10.387 1.00 0.00 H new ATOM 208 N CYS A 14 -1.142 -2.678 -3.597 1.00 0.00 N ATOM 209 CA CYS A 14 0.198 -2.864 -3.108 1.00 0.00 C ATOM 210 C CYS A 14 1.197 -2.177 -4.013 1.00 0.00 C ATOM 211 O CYS A 14 1.294 -2.473 -5.208 1.00 0.00 O ATOM 212 CB CYS A 14 0.502 -4.349 -2.936 1.00 0.00 C ATOM 213 SG CYS A 14 -0.700 -5.220 -1.857 1.00 0.00 S ATOM 0 H CYS A 14 -1.398 -3.292 -4.370 1.00 0.00 H new ATOM 0 HA CYS A 14 0.284 -2.400 -2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.511 -4.826 -3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.502 -4.461 -2.518 1.00 0.00 H new ATOM 218 N VAL A 15 1.899 -1.233 -3.456 1.00 0.00 N ATOM 219 CA VAL A 15 2.862 -0.449 -4.184 1.00 0.00 C ATOM 220 C VAL A 15 4.237 -0.785 -3.658 1.00 0.00 C ATOM 221 O VAL A 15 4.434 -0.883 -2.444 1.00 0.00 O ATOM 222 CB VAL A 15 2.624 1.074 -3.988 1.00 0.00 C ATOM 223 CG1 VAL A 15 3.517 1.894 -4.908 1.00 0.00 C ATOM 224 CG2 VAL A 15 1.161 1.446 -4.178 1.00 0.00 C ATOM 0 H VAL A 15 1.820 -0.981 -2.471 1.00 0.00 H new ATOM 0 HA VAL A 15 2.766 -0.680 -5.245 1.00 0.00 H new ATOM 0 HB VAL A 15 2.891 1.311 -2.958 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.328 2.955 -4.748 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.562 1.675 -4.690 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.302 1.640 -5.946 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.037 2.519 -4.033 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.845 1.177 -5.186 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.552 0.908 -3.452 1.00 0.00 H new ATOM 247 N ARG A 17 7.368 0.534 -2.836 1.00 0.00 N ATOM 248 CA ARG A 17 8.124 1.735 -2.553 1.00 0.00 C ATOM 249 C ARG A 17 9.527 1.354 -2.151 1.00 0.00 C ATOM 250 O ARG A 17 9.737 0.766 -1.082 1.00 0.00 O ATOM 251 CB ARG A 17 7.459 2.577 -1.459 1.00 0.00 C ATOM 252 CG ARG A 17 6.151 3.243 -1.873 1.00 0.00 C ATOM 253 CD ARG A 17 5.613 4.135 -0.759 1.00 0.00 C ATOM 254 NE ARG A 17 6.604 5.146 -0.337 1.00 0.00 N ATOM 255 CZ ARG A 17 6.451 5.994 0.695 1.00 0.00 C ATOM 256 NH1 ARG A 17 5.272 6.113 1.303 1.00 0.00 N ATOM 257 NH2 ARG A 17 7.473 6.742 1.095 1.00 0.00 N ATOM 0 HA ARG A 17 8.154 2.347 -3.454 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.269 1.940 -0.595 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.158 3.349 -1.138 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.310 3.836 -2.773 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.413 2.480 -2.121 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.707 4.635 -1.100 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.335 3.520 0.097 1.00 0.00 H new ATOM 0 HE ARG A 17 7.472 5.205 -0.870 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.477 5.558 0.986 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.164 6.759 2.085 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.373 6.673 0.619 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.358 7.386 1.878 1.00 0.00 H new ATOM 271 N ARG A 18 10.480 1.659 -3.029 1.00 0.00 N ATOM 272 CA ARG A 18 11.896 1.295 -2.871 1.00 0.00 C ATOM 273 C ARG A 18 11.997 -0.234 -2.836 1.00 0.00 C ATOM 274 O ARG A 18 12.789 -0.835 -2.098 1.00 0.00 O ATOM 275 CB ARG A 18 12.517 1.933 -1.607 1.00 0.00 C ATOM 276 CG ARG A 18 14.039 1.860 -1.528 1.00 0.00 C ATOM 277 CD ARG A 18 14.542 2.323 -0.172 1.00 0.00 C ATOM 278 NE ARG A 18 14.061 3.665 0.171 1.00 0.00 N ATOM 279 CZ ARG A 18 13.970 4.157 1.414 1.00 0.00 C ATOM 280 NH1 ARG A 18 14.294 3.409 2.463 1.00 0.00 N ATOM 281 NH2 ARG A 18 13.530 5.393 1.596 1.00 0.00 N ATOM 0 H ARG A 18 10.291 2.176 -3.888 1.00 0.00 H new ATOM 0 HA ARG A 18 12.466 1.683 -3.715 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.216 2.980 -1.561 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.099 1.442 -0.728 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.366 0.836 -1.710 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.476 2.479 -2.312 1.00 0.00 H new ATOM 0 HD2 ARG A 18 14.219 1.617 0.593 1.00 0.00 H new ATOM 0 HD3 ARG A 18 15.632 2.319 -0.170 1.00 0.00 H new ATOM 0 HE ARG A 18 13.773 4.272 -0.597 1.00 0.00 H new ATOM 0 HH11 ARG A 18 14.616 2.451 2.326 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.221 3.793 3.405 1.00 0.00 H new ATOM 0 HH21 ARG A 18 13.263 5.963 0.793 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.458 5.775 2.539 1.00 0.00 H new