USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 Single : A 1 VAL N :NH3+ 180:sc= -0.459 (180deg=-0.459) USER MOD Single : A 9 HIS : no HE2:sc= 0.911 K(o=0.91,f=-3.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.974 4.254 5.524 1.00 0.00 N ATOM 2 CA VAL A 1 6.137 3.235 6.130 1.00 0.00 C ATOM 3 C VAL A 1 5.339 2.536 5.026 1.00 0.00 C ATOM 4 O VAL A 1 5.363 2.970 3.875 1.00 0.00 O ATOM 5 CB VAL A 1 5.229 3.849 7.213 1.00 0.00 C ATOM 6 CG1 VAL A 1 6.064 4.376 8.387 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.342 4.978 6.665 1.00 0.00 C ATOM 0 H1 VAL A 1 7.523 4.738 6.263 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.625 3.810 4.845 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.376 4.946 5.029 1.00 0.00 H new ATOM 0 HA VAL A 1 6.754 2.491 6.634 1.00 0.00 H new ATOM 0 HB VAL A 1 4.574 3.049 7.559 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.403 4.805 9.140 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.631 3.556 8.827 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.752 5.142 8.029 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.722 5.376 7.468 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.971 5.773 6.264 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.703 4.587 5.873 1.00 0.00 H new ATOM 17 N CYS A 2 4.648 1.449 5.374 1.00 0.00 N ATOM 18 CA CYS A 2 3.758 0.756 4.450 1.00 0.00 C ATOM 19 C CYS A 2 2.509 1.599 4.219 1.00 0.00 C ATOM 20 O CYS A 2 2.216 2.485 5.021 1.00 0.00 O ATOM 21 CB CYS A 2 3.342 -0.587 5.053 1.00 0.00 C ATOM 22 SG CYS A 2 3.044 -1.914 3.878 1.00 0.00 S ATOM 0 H CYS A 2 4.691 1.028 6.302 1.00 0.00 H new ATOM 0 HA CYS A 2 4.277 0.594 3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.119 -0.909 5.746 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.435 -0.436 5.639 1.00 0.00 H new ATOM 26 N CYS A 3 1.719 1.285 3.189 1.00 0.00 N ATOM 27 CA CYS A 3 0.356 1.797 3.153 1.00 0.00 C ATOM 28 C CYS A 3 -0.514 0.818 3.928 1.00 0.00 C ATOM 29 O CYS A 3 -0.339 -0.383 3.719 1.00 0.00 O ATOM 30 CB CYS A 3 -0.187 1.929 1.736 1.00 0.00 C ATOM 31 SG CYS A 3 0.463 3.329 0.814 1.00 0.00 S ATOM 0 H CYS A 3 1.990 0.700 2.398 1.00 0.00 H new ATOM 0 HA CYS A 3 0.348 2.796 3.589 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.037 1.014 1.188 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.273 2.014 1.783 1.00 0.00 H new ATOM 35 N PRO A 4 -1.437 1.291 4.783 1.00 0.00 N ATOM 36 CA PRO A 4 -2.413 0.430 5.432 1.00 0.00 C ATOM 37 C PRO A 4 -3.335 -0.166 4.368 1.00 0.00 C ATOM 38 O PRO A 4 -3.507 0.428 3.307 1.00 0.00 O ATOM 39 CB PRO A 4 -3.201 1.341 6.376 1.00 0.00 C ATOM 40 CG PRO A 4 -3.111 2.711 5.708 1.00 0.00 C ATOM 41 CD PRO A 4 -1.733 2.691 5.049 1.00 0.00 C ATOM 0 HA PRO A 4 -1.951 -0.394 5.975 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.235 1.013 6.480 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.768 1.353 7.376 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.905 2.854 4.975 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.198 3.519 6.434 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.733 3.272 4.127 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.981 3.132 5.703 1.00 0.00 H new ATOM 46 N PHE A 5 -3.958 -1.311 4.655 1.00 0.00 N ATOM 47 CA PHE A 5 -4.902 -1.963 3.768 1.00 0.00 C ATOM 48 C PHE A 5 -5.959 -0.970 3.281 1.00 0.00 C ATOM 49 O PHE A 5 -6.201 -0.845 2.082 1.00 0.00 O ATOM 50 CB PHE A 5 -5.516 -3.148 4.518 1.00 0.00 C ATOM 51 CG PHE A 5 -6.565 -3.884 3.721 1.00 0.00 C ATOM 52 CD1 PHE A 5 -6.169 -4.666 2.624 1.00 0.00 C ATOM 53 CD2 PHE A 5 -7.929 -3.710 4.008 1.00 0.00 C ATOM 54 CE1 PHE A 5 -7.136 -5.301 1.827 1.00 0.00 C ATOM 55 CE2 PHE A 5 -8.899 -4.345 3.213 1.00 0.00 C ATOM 56 CZ PHE A 5 -8.503 -5.144 2.124 1.00 0.00 C ATOM 0 H PHE A 5 -3.812 -1.815 5.530 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.399 -2.333 2.875 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.724 -3.845 4.792 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.961 -2.790 5.446 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.120 -4.779 2.393 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.232 -3.089 4.838 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.831 -5.909 0.988 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.948 -4.220 3.438 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.248 -5.637 1.516 1.00 0.00 H new ATOM 65 N GLY A 6 -6.536 -0.203 4.210 1.00 0.00 N ATOM 66 CA GLY A 6 -7.404 0.919 3.886 1.00 0.00 C ATOM 67 C GLY A 6 -6.581 2.116 3.405 1.00 0.00 C ATOM 68 O GLY A 6 -6.562 3.156 4.058 1.00 0.00 O ATOM 0 H GLY A 6 -6.410 -0.348 5.212 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.114 0.625 3.113 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.986 1.200 4.763 1.00 0.00 H new ATOM 72 N GLY A 7 -5.898 1.971 2.268 1.00 0.00 N ATOM 73 CA GLY A 7 -5.049 3.009 1.702 1.00 0.00 C ATOM 74 C GLY A 7 -4.256 2.495 0.503 1.00 0.00 C ATOM 75 O GLY A 7 -4.122 3.194 -0.502 1.00 0.00 O ATOM 0 H GLY A 7 -5.922 1.117 1.711 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.663 3.856 1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.361 3.373 2.465 1.00 0.00 H new ATOM 79 N CYS A 8 -3.714 1.278 0.612 1.00 0.00 N ATOM 80 CA CYS A 8 -2.887 0.663 -0.415 1.00 0.00 C ATOM 81 C CYS A 8 -3.553 0.721 -1.789 1.00 0.00 C ATOM 82 O CYS A 8 -4.729 0.393 -1.933 1.00 0.00 O ATOM 83 CB CYS A 8 -2.561 -0.791 -0.059 1.00 0.00 C ATOM 84 SG CYS A 8 -1.852 -1.668 -1.476 1.00 0.00 S ATOM 0 H CYS A 8 -3.844 0.687 1.433 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.960 1.235 -0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.860 -0.816 0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.467 -1.300 0.271 1.00 0.00 H new ATOM 88 N HIS A 9 -2.783 1.132 -2.799 1.00 0.00 N ATOM 89 CA HIS A 9 -3.056 0.895 -4.198 1.00 0.00 C ATOM 90 C HIS A 9 -1.773 0.254 -4.723 1.00 0.00 C ATOM 91 O HIS A 9 -0.773 0.223 -4.005 1.00 0.00 O ATOM 92 CB HIS A 9 -3.353 2.224 -4.897 1.00 0.00 C ATOM 93 CG HIS A 9 -4.648 2.869 -4.460 1.00 0.00 C ATOM 94 ND1 HIS A 9 -4.981 3.267 -3.182 1.00 0.00 N ATOM 95 CD2 HIS A 9 -5.720 3.149 -5.267 1.00 0.00 C ATOM 96 CE1 HIS A 9 -6.226 3.767 -3.226 1.00 0.00 C ATOM 97 NE2 HIS A 9 -6.717 3.724 -4.475 1.00 0.00 N ATOM 0 H HIS A 9 -1.922 1.658 -2.648 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.924 0.259 -4.372 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.532 2.915 -4.707 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.386 2.058 -5.974 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -4.389 3.195 -2.354 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.783 2.959 -6.328 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -6.761 4.152 -2.371 1.00 0.00 H new ATOM 104 N GLU A 10 -1.783 -0.230 -5.963 1.00 0.00 N ATOM 105 CA GLU A 10 -0.681 -0.988 -6.548 1.00 0.00 C ATOM 106 C GLU A 10 0.669 -0.272 -6.427 1.00 0.00 C ATOM 107 O GLU A 10 1.709 -0.905 -6.257 1.00 0.00 O ATOM 108 CB GLU A 10 -1.043 -1.294 -8.009 1.00 0.00 C ATOM 109 CG GLU A 10 -0.021 -2.186 -8.718 1.00 0.00 C ATOM 110 CD GLU A 10 -0.454 -2.467 -10.151 1.00 0.00 C ATOM 111 OE1 GLU A 10 -0.613 -1.472 -10.890 1.00 0.00 O ATOM 112 OE2 GLU A 10 -0.633 -3.661 -10.470 1.00 0.00 O ATOM 0 H GLU A 10 -2.570 -0.104 -6.599 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.551 -1.916 -5.992 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.019 -1.778 -8.039 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.136 -0.356 -8.556 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.955 -1.701 -8.716 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.088 -3.125 -8.175 1.00 0.00 H new ATOM 117 N LEU A 11 0.653 1.059 -6.489 1.00 0.00 N ATOM 118 CA LEU A 11 1.843 1.879 -6.429 1.00 0.00 C ATOM 119 C LEU A 11 2.592 1.672 -5.109 1.00 0.00 C ATOM 120 O LEU A 11 3.819 1.746 -5.055 1.00 0.00 O ATOM 121 CB LEU A 11 1.394 3.336 -6.576 1.00 0.00 C ATOM 122 CG LEU A 11 0.958 3.658 -8.013 1.00 0.00 C ATOM 123 CD1 LEU A 11 0.020 4.870 -8.012 1.00 0.00 C ATOM 124 CD2 LEU A 11 2.166 3.954 -8.910 1.00 0.00 C ATOM 0 H LEU A 11 -0.207 1.599 -6.584 1.00 0.00 H new ATOM 0 HA LEU A 11 2.533 1.605 -7.227 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.567 3.532 -5.893 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.210 3.998 -6.287 1.00 0.00 H new ATOM 0 HG LEU A 11 0.440 2.785 -8.409 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.286 5.094 -9.034 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.861 4.648 -7.410 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.539 5.731 -7.592 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.823 4.178 -9.920 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.712 4.810 -8.514 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.823 3.084 -8.934 1.00 0.00 H new ATOM 135 N CYS A 12 1.851 1.449 -4.022 1.00 0.00 N ATOM 136 CA CYS A 12 2.406 1.476 -2.678 1.00 0.00 C ATOM 137 C CYS A 12 2.912 0.089 -2.305 1.00 0.00 C ATOM 138 O CYS A 12 2.366 -0.569 -1.422 1.00 0.00 O ATOM 139 CB CYS A 12 1.374 2.013 -1.695 1.00 0.00 C ATOM 140 SG CYS A 12 2.110 2.499 -0.122 1.00 0.00 S ATOM 0 H CYS A 12 0.852 1.246 -4.054 1.00 0.00 H new ATOM 0 HA CYS A 12 3.259 2.153 -2.638 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.868 2.871 -2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.614 1.252 -1.518 1.00 0.00 H new ATOM 144 N TYR A 13 3.967 -0.318 -3.017 1.00 0.00 N ATOM 145 CA TYR A 13 4.528 -1.659 -3.158 1.00 0.00 C ATOM 146 C TYR A 13 4.369 -2.522 -1.912 1.00 0.00 C ATOM 147 O TYR A 13 3.984 -3.685 -1.986 1.00 0.00 O ATOM 148 CB TYR A 13 6.016 -1.509 -3.500 1.00 0.00 C ATOM 149 CG TYR A 13 6.638 -2.722 -4.162 1.00 0.00 C ATOM 150 CD1 TYR A 13 7.192 -3.753 -3.380 1.00 0.00 C ATOM 151 CD2 TYR A 13 6.696 -2.803 -5.566 1.00 0.00 C ATOM 152 CE1 TYR A 13 7.821 -4.846 -4.000 1.00 0.00 C ATOM 153 CE2 TYR A 13 7.330 -3.894 -6.185 1.00 0.00 C ATOM 154 CZ TYR A 13 7.892 -4.915 -5.401 1.00 0.00 C ATOM 155 OH TYR A 13 8.526 -5.966 -5.995 1.00 0.00 O ATOM 0 H TYR A 13 4.502 0.356 -3.564 1.00 0.00 H new ATOM 0 HA TYR A 13 3.978 -2.172 -3.947 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.139 -0.649 -4.159 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.565 -1.290 -2.584 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.134 -3.704 -2.303 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.252 -2.025 -6.169 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.250 -5.634 -3.399 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.385 -3.947 -7.262 1.00 0.00 H new ATOM 0 HH TYR A 13 8.486 -5.864 -6.969 1.00 0.00 H new ATOM 164 N CYS A 14 4.724 -1.929 -0.774 1.00 0.00 N ATOM 165 CA CYS A 14 4.699 -2.595 0.524 1.00 0.00 C ATOM 166 C CYS A 14 3.325 -3.193 0.835 1.00 0.00 C ATOM 167 O CYS A 14 3.222 -4.372 1.155 1.00 0.00 O ATOM 168 CB CYS A 14 5.132 -1.625 1.622 1.00 0.00 C ATOM 169 SG CYS A 14 4.986 -2.361 3.265 1.00 0.00 S ATOM 0 H CYS A 14 5.041 -0.961 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 14 5.406 -3.424 0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.164 -1.320 1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.521 -0.724 1.572 1.00 0.00 H new ATOM 173 N CYS A 15 2.290 -2.356 0.739 1.00 0.00 N ATOM 174 CA CYS A 15 0.878 -2.724 0.763 1.00 0.00 C ATOM 175 C CYS A 15 0.459 -3.678 1.895 1.00 0.00 C ATOM 176 O CYS A 15 0.449 -4.896 1.719 1.00 0.00 O ATOM 177 CB CYS A 15 0.499 -3.342 -0.584 1.00 0.00 C ATOM 178 SG CYS A 15 -1.280 -3.546 -0.796 1.00 0.00 S ATOM 0 H CYS A 15 2.425 -1.350 0.637 1.00 0.00 H new ATOM 0 HA CYS A 15 0.340 -1.796 0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.884 -2.713 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.984 -4.314 -0.680 1.00 0.00 H new ATOM 182 N ASP A 16 0.044 -3.140 3.047 1.00 0.00 N ATOM 183 CA ASP A 16 -0.567 -3.951 4.101 1.00 0.00 C ATOM 184 C ASP A 16 -1.751 -4.755 3.551 1.00 0.00 C ATOM 185 O ASP A 16 -2.583 -4.222 2.813 1.00 0.00 O ATOM 186 CB ASP A 16 -1.020 -3.035 5.243 1.00 0.00 C ATOM 187 CG ASP A 16 -2.049 -3.683 6.156 1.00 0.00 C ATOM 188 OD1 ASP A 16 -1.926 -4.906 6.376 1.00 0.00 O ATOM 189 OD2 ASP A 16 -2.969 -2.942 6.570 1.00 0.00 O ATOM 0 H ASP A 16 0.121 -2.148 3.271 1.00 0.00 H new ATOM 0 HA ASP A 16 0.169 -4.661 4.479 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.151 -2.744 5.834 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.440 -2.121 4.823 1.00 0.00 H new