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= -0.336 (180deg=-0.336) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.628 -2.454 0.561 1.00 0.00 N ATOM 2 CA GLY A 1 -12.450 -3.655 -0.225 1.00 0.00 C ATOM 3 C GLY A 1 -11.341 -3.502 -1.242 1.00 0.00 C ATOM 4 O GLY A 1 -10.975 -4.451 -1.932 1.00 0.00 O ATOM 0 H2 GLY A 1 -13.397 -2.598 1.246 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.224 -4.492 0.436 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.382 -3.896 -0.737 1.00 0.00 H new ATOM 8 N VAL A 2 -10.802 -2.313 -1.332 1.00 0.00 N ATOM 9 CA VAL A 2 -9.767 -2.012 -2.284 1.00 0.00 C ATOM 10 C VAL A 2 -8.415 -2.157 -1.608 1.00 0.00 C ATOM 11 O VAL A 2 -8.160 -1.535 -0.572 1.00 0.00 O ATOM 12 CB VAL A 2 -9.922 -0.570 -2.842 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.859 -0.263 -3.883 1.00 0.00 C ATOM 14 CG2 VAL A 2 -11.315 -0.356 -3.421 1.00 0.00 C ATOM 0 H VAL A 2 -11.071 -1.524 -0.744 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.846 -2.708 -3.119 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.787 0.120 -2.009 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.995 0.753 -4.253 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.871 -0.355 -3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.947 -0.966 -4.711 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.397 0.661 -3.805 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.485 -1.065 -4.232 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.061 -0.511 -2.641 1.00 0.00 H new ATOM 24 N CYS A 3 -7.585 -2.981 -2.167 1.00 0.00 N ATOM 25 CA CYS A 3 -6.273 -3.221 -1.641 1.00 0.00 C ATOM 26 C CYS A 3 -5.225 -2.716 -2.598 1.00 0.00 C ATOM 27 O CYS A 3 -5.205 -3.099 -3.774 1.00 0.00 O ATOM 28 CB CYS A 3 -6.070 -4.704 -1.355 1.00 0.00 C ATOM 29 SG CYS A 3 -7.160 -5.355 -0.048 1.00 0.00 S ATOM 0 H CYS A 3 -7.799 -3.513 -3.011 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.174 -2.678 -0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.240 -5.268 -2.272 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.032 -4.870 -1.066 1.00 0.00 H new ATOM 34 N ARG A 4 -4.372 -1.854 -2.115 1.00 0.00 N ATOM 35 CA ARG A 4 -3.332 -1.271 -2.918 1.00 0.00 C ATOM 36 C ARG A 4 -1.984 -1.551 -2.299 1.00 0.00 C ATOM 37 O ARG A 4 -1.742 -1.245 -1.124 1.00 0.00 O ATOM 38 CB ARG A 4 -3.566 0.230 -3.116 1.00 0.00 C ATOM 39 CG ARG A 4 -4.833 0.531 -3.900 1.00 0.00 C ATOM 40 CD ARG A 4 -5.083 2.017 -4.042 1.00 0.00 C ATOM 41 NE ARG A 4 -6.291 2.281 -4.831 1.00 0.00 N ATOM 42 CZ ARG A 4 -6.871 3.472 -5.004 1.00 0.00 C ATOM 43 NH1 ARG A 4 -6.342 4.567 -4.465 1.00 0.00 N ATOM 44 NH2 ARG A 4 -7.986 3.566 -5.721 1.00 0.00 N ATOM 0 H ARG A 4 -4.379 -1.534 -1.146 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.352 -1.729 -3.907 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.623 0.716 -2.142 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.711 0.661 -3.637 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.760 0.081 -4.890 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.684 0.068 -3.401 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.186 2.467 -3.054 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.224 2.489 -4.519 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.728 1.482 -5.290 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.486 4.502 -3.914 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.792 5.472 -4.603 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.397 2.730 -6.137 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.431 4.474 -5.855 1.00 0.00 H new ATOM 100 N ARG A 8 7.447 0.589 -1.255 1.00 0.00 N ATOM 101 CA ARG A 8 8.247 1.747 -0.998 1.00 0.00 C ATOM 102 C ARG A 8 9.637 1.350 -0.536 1.00 0.00 C ATOM 103 O ARG A 8 9.887 1.136 0.659 1.00 0.00 O ATOM 104 CB ARG A 8 7.541 2.746 -0.042 1.00 0.00 C ATOM 105 CG ARG A 8 7.111 2.193 1.315 1.00 0.00 C ATOM 106 CD ARG A 8 6.413 3.266 2.148 1.00 0.00 C ATOM 107 NE ARG A 8 7.276 4.447 2.377 1.00 0.00 N ATOM 108 CZ ARG A 8 7.002 5.466 3.210 1.00 0.00 C ATOM 109 NH1 ARG A 8 5.910 5.454 3.967 1.00 0.00 N ATOM 110 NH2 ARG A 8 7.840 6.489 3.294 1.00 0.00 N ATOM 0 HA ARG A 8 8.371 2.288 -1.936 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.211 3.589 0.128 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.658 3.138 -0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.440 1.346 1.170 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.983 1.820 1.853 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.499 3.579 1.642 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.117 2.843 3.108 1.00 0.00 H new ATOM 0 HE ARG A 8 8.153 4.491 1.859 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.266 4.664 3.921 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.716 6.235 4.594 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.689 6.501 2.728 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.636 7.265 3.925 1.00 0.00 H new ATOM 124 N ARG A 9 10.507 1.186 -1.520 1.00 0.00 N ATOM 125 CA ARG A 9 11.905 0.836 -1.348 1.00 0.00 C ATOM 126 C ARG A 9 12.045 -0.488 -0.617 1.00 0.00 C ATOM 127 O ARG A 9 12.489 -0.548 0.528 1.00 0.00 O ATOM 128 CB ARG A 9 12.668 1.972 -0.654 1.00 0.00 C ATOM 129 CG ARG A 9 14.191 1.825 -0.629 1.00 0.00 C ATOM 130 CD ARG A 9 14.765 1.621 -2.027 1.00 0.00 C ATOM 131 NE ARG A 9 14.296 2.632 -2.992 1.00 0.00 N ATOM 132 CZ ARG A 9 14.746 2.761 -4.249 1.00 0.00 C ATOM 133 NH1 ARG A 9 15.801 2.062 -4.666 1.00 0.00 N ATOM 134 NH2 ARG A 9 14.150 3.603 -5.074 1.00 0.00 N ATOM 0 H ARG A 9 10.246 1.298 -2.500 1.00 0.00 H new ATOM 0 HA ARG A 9 12.356 0.704 -2.331 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.419 2.910 -1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.311 2.051 0.373 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.634 2.714 -0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.464 0.980 0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.853 1.652 -1.976 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.491 0.629 -2.386 1.00 0.00 H new ATOM 0 HE ARG A 9 13.575 3.283 -2.680 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.274 1.422 -4.027 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.136 2.167 -5.624 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.352 4.151 -4.754 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.488 3.705 -6.031 1.00 0.00 H new ATOM 148 N GLY A 10 11.589 -1.531 -1.263 1.00 0.00 N ATOM 149 CA GLY A 10 11.692 -2.860 -0.713 1.00 0.00 C ATOM 150 C GLY A 10 10.529 -3.227 0.186 1.00 0.00 C ATOM 151 O GLY A 10 10.178 -4.393 0.303 1.00 0.00 O ATOM 0 H GLY A 10 11.139 -1.485 -2.177 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.753 -3.580 -1.529 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.620 -2.941 -0.147 1.00 0.00 H new ATOM 155 N VAL A 11 9.927 -2.240 0.815 1.00 0.00 N ATOM 156 CA VAL A 11 8.828 -2.472 1.726 1.00 0.00 C ATOM 157 C VAL A 11 7.522 -2.577 0.958 1.00 0.00 C ATOM 158 O VAL A 11 6.996 -1.574 0.460 1.00 0.00 O ATOM 159 CB VAL A 11 8.728 -1.354 2.805 1.00 0.00 C ATOM 160 CG1 VAL A 11 7.583 -1.625 3.782 1.00 0.00 C ATOM 161 CG2 VAL A 11 10.042 -1.223 3.559 1.00 0.00 C ATOM 0 H VAL A 11 10.185 -1.259 0.710 1.00 0.00 H new ATOM 0 HA VAL A 11 9.019 -3.414 2.241 1.00 0.00 H new ATOM 0 HB VAL A 11 8.519 -0.415 2.292 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.540 -0.826 4.523 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.640 -1.665 3.236 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.751 -2.577 4.285 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.954 -0.437 4.309 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.276 -2.168 4.049 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.839 -0.970 2.860 1.00 0.00 H new ATOM 221 N VAL A 15 -2.179 -1.994 1.650 1.00 0.00 N ATOM 222 CA VAL A 15 -3.218 -1.395 2.456 1.00 0.00 C ATOM 223 C VAL A 15 -4.575 -1.727 1.861 1.00 0.00 C ATOM 224 O VAL A 15 -4.699 -1.865 0.639 1.00 0.00 O ATOM 225 CB VAL A 15 -3.047 0.151 2.600 1.00 0.00 C ATOM 226 CG1 VAL A 15 -1.748 0.481 3.322 1.00 0.00 C ATOM 227 CG2 VAL A 15 -3.091 0.854 1.242 1.00 0.00 C ATOM 0 HA VAL A 15 -3.142 -1.812 3.460 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.885 0.518 3.193 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.647 1.562 3.413 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.760 0.033 4.316 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.906 0.084 2.755 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.969 1.928 1.384 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.286 0.477 0.611 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.050 0.658 0.762 1.00 0.00 H new ATOM 237 N CYS A 16 -5.557 -1.886 2.695 1.00 0.00 N ATOM 238 CA CYS A 16 -6.889 -2.224 2.245 1.00 0.00 C ATOM 239 C CYS A 16 -7.919 -1.354 2.928 1.00 0.00 C ATOM 240 O CYS A 16 -7.840 -1.122 4.140 1.00 0.00 O ATOM 241 CB CYS A 16 -7.210 -3.707 2.516 1.00 0.00 C ATOM 242 SG CYS A 16 -6.138 -4.916 1.657 1.00 0.00 S ATOM 0 H CYS A 16 -5.467 -1.787 3.706 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.925 -2.049 1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.141 -3.885 3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.244 -3.895 2.227 1.00 0.00 H new ATOM 247 N ARG A 17 -8.842 -0.834 2.149 1.00 0.00 N ATOM 248 CA ARG A 17 -9.970 -0.075 2.653 1.00 0.00 C ATOM 249 C ARG A 17 -11.055 -0.065 1.588 1.00 0.00 C ATOM 250 O ARG A 17 -10.744 0.035 0.385 1.00 0.00 O ATOM 251 CB ARG A 17 -9.586 1.366 3.049 1.00 0.00 C ATOM 252 CG ARG A 17 -9.115 2.237 1.906 1.00 0.00 C ATOM 253 CD ARG A 17 -8.867 3.651 2.367 1.00 0.00 C ATOM 254 NE ARG A 17 -8.519 4.526 1.249 1.00 0.00 N ATOM 255 CZ ARG A 17 -8.282 5.839 1.338 1.00 0.00 C ATOM 256 NH1 ARG A 17 -8.359 6.464 2.513 1.00 0.00 N ATOM 257 NH2 ARG A 17 -7.977 6.521 0.245 1.00 0.00 N ATOM 0 H ARG A 17 -8.832 -0.927 1.133 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.330 -0.555 3.563 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.449 1.841 3.517 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.799 1.323 3.802 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.200 1.823 1.483 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.862 2.236 1.112 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.757 4.033 2.866 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.061 3.659 3.101 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.451 4.100 0.325 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.600 5.940 3.354 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.176 7.466 2.571 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.924 6.045 -0.655 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.795 7.523 0.303 1.00 0.00 H new ATOM 271 N ARG A 18 -12.315 -0.249 2.011 1.00 0.00 N ATOM 272 CA ARG A 18 -13.494 -0.252 1.113 1.00 0.00 C ATOM 273 C ARG A 18 -13.449 -1.498 0.186 1.00 0.00 C ATOM 274 O ARG A 18 -14.135 -1.582 -0.833 1.00 0.00 O ATOM 275 CB ARG A 18 -13.553 1.070 0.287 1.00 0.00 C ATOM 276 CG ARG A 18 -14.818 1.291 -0.540 1.00 0.00 C ATOM 277 CD ARG A 18 -16.035 1.528 0.329 1.00 0.00 C ATOM 278 NE ARG A 18 -15.904 2.757 1.119 1.00 0.00 N ATOM 279 CZ ARG A 18 -16.917 3.482 1.599 1.00 0.00 C ATOM 280 NH1 ARG A 18 -18.178 3.114 1.364 1.00 0.00 N ATOM 281 NH2 ARG A 18 -16.661 4.582 2.304 1.00 0.00 N ATOM 0 H ARG A 18 -12.552 -0.401 2.991 1.00 0.00 H new ATOM 0 HA ARG A 18 -14.402 -0.307 1.713 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.442 1.909 0.974 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.695 1.093 -0.385 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.673 2.146 -1.201 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.991 0.423 -1.176 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -16.924 1.591 -0.299 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -16.176 0.679 0.997 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.959 3.085 1.318 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -18.371 2.276 0.816 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -18.949 3.671 1.733 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.696 4.866 2.474 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -17.430 5.141 2.674 1.00 0.00 H new