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= -0.477 (180deg=-0.477) USER MOD Single : A 9 HIS : no HE2:sc= 0.954 K(o=0.95,f=-3.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.676 3.996 5.472 1.00 0.00 N ATOM 2 CA VAL A 1 5.767 3.018 6.042 1.00 0.00 C ATOM 3 C VAL A 1 4.984 2.357 4.906 1.00 0.00 C ATOM 4 O VAL A 1 5.070 2.792 3.757 1.00 0.00 O ATOM 5 CB VAL A 1 4.842 3.677 7.085 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.651 4.165 8.293 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.035 4.845 6.499 1.00 0.00 C ATOM 0 H1 VAL A 1 7.216 4.454 6.234 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.332 3.521 4.820 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.132 4.715 4.953 1.00 0.00 H new ATOM 0 HA VAL A 1 6.327 2.247 6.571 1.00 0.00 H new ATOM 0 HB VAL A 1 4.134 2.911 7.403 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.980 4.627 9.017 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.159 3.319 8.756 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.390 4.896 7.965 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.400 5.274 7.274 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.718 5.608 6.126 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.413 4.483 5.680 1.00 0.00 H new ATOM 17 N CYS A 2 4.232 1.301 5.224 1.00 0.00 N ATOM 18 CA CYS A 2 3.343 0.652 4.268 1.00 0.00 C ATOM 19 C CYS A 2 2.133 1.545 4.018 1.00 0.00 C ATOM 20 O CYS A 2 1.853 2.429 4.827 1.00 0.00 O ATOM 21 CB CYS A 2 2.867 -0.683 4.842 1.00 0.00 C ATOM 22 SG CYS A 2 2.615 -2.005 3.652 1.00 0.00 S ATOM 0 H CYS A 2 4.225 0.875 6.151 1.00 0.00 H new ATOM 0 HA CYS A 2 3.877 0.482 3.333 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.595 -1.019 5.580 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.930 -0.515 5.372 1.00 0.00 H new ATOM 26 N CYS A 3 1.362 1.281 2.960 1.00 0.00 N ATOM 27 CA CYS A 3 0.032 1.872 2.878 1.00 0.00 C ATOM 28 C CYS A 3 -0.921 0.918 3.582 1.00 0.00 C ATOM 29 O CYS A 3 -0.824 -0.274 3.294 1.00 0.00 O ATOM 30 CB CYS A 3 -0.431 2.064 1.440 1.00 0.00 C ATOM 31 SG CYS A 3 0.377 3.412 0.566 1.00 0.00 S ATOM 0 H CYS A 3 1.626 0.684 2.176 1.00 0.00 H new ATOM 0 HA CYS A 3 0.052 2.859 3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.260 1.138 0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.507 2.241 1.439 1.00 0.00 H new ATOM 35 N PRO A 4 -1.813 1.398 4.466 1.00 0.00 N ATOM 36 CA PRO A 4 -2.793 0.558 5.144 1.00 0.00 C ATOM 37 C PRO A 4 -3.773 -0.025 4.122 1.00 0.00 C ATOM 38 O PRO A 4 -3.897 0.526 3.029 1.00 0.00 O ATOM 39 CB PRO A 4 -3.519 1.485 6.123 1.00 0.00 C ATOM 40 CG PRO A 4 -3.398 2.860 5.471 1.00 0.00 C ATOM 41 CD PRO A 4 -2.032 2.800 4.788 1.00 0.00 C ATOM 0 HA PRO A 4 -2.329 -0.282 5.661 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.561 1.193 6.254 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.057 1.467 7.110 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.200 3.038 4.754 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.445 3.661 6.208 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.017 3.415 3.888 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.249 3.178 5.445 1.00 0.00 H new ATOM 46 N PHE A 5 -4.500 -1.096 4.472 1.00 0.00 N ATOM 47 CA PHE A 5 -5.556 -1.648 3.619 1.00 0.00 C ATOM 48 C PHE A 5 -6.432 -0.532 3.046 1.00 0.00 C ATOM 49 O PHE A 5 -6.639 -0.450 1.837 1.00 0.00 O ATOM 50 CB PHE A 5 -6.441 -2.639 4.393 1.00 0.00 C ATOM 51 CG PHE A 5 -5.835 -4.006 4.643 1.00 0.00 C ATOM 52 CD1 PHE A 5 -5.721 -4.928 3.585 1.00 0.00 C ATOM 53 CD2 PHE A 5 -5.447 -4.385 5.940 1.00 0.00 C ATOM 54 CE1 PHE A 5 -5.182 -6.205 3.817 1.00 0.00 C ATOM 55 CE2 PHE A 5 -4.884 -5.652 6.166 1.00 0.00 C ATOM 56 CZ PHE A 5 -4.753 -6.564 5.106 1.00 0.00 C ATOM 0 H PHE A 5 -4.372 -1.600 5.350 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.065 -2.178 2.803 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.697 -2.194 5.355 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.373 -2.770 3.844 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.048 -4.653 2.593 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.582 -3.701 6.764 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.097 -6.911 3.004 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.551 -5.925 7.156 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.323 -7.539 5.281 1.00 0.00 H new ATOM 65 N GLY A 6 -6.922 0.356 3.916 1.00 0.00 N ATOM 66 CA GLY A 6 -7.664 1.540 3.510 1.00 0.00 C ATOM 67 C GLY A 6 -6.714 2.621 2.993 1.00 0.00 C ATOM 68 O GLY A 6 -6.640 3.705 3.568 1.00 0.00 O ATOM 0 H GLY A 6 -6.811 0.268 4.926 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.381 1.277 2.733 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.236 1.925 4.355 1.00 0.00 H new ATOM 72 N GLY A 7 -5.979 2.329 1.919 1.00 0.00 N ATOM 73 CA GLY A 7 -5.001 3.248 1.356 1.00 0.00 C ATOM 74 C GLY A 7 -4.261 2.634 0.170 1.00 0.00 C ATOM 75 O GLY A 7 -4.055 3.299 -0.845 1.00 0.00 O ATOM 0 H GLY A 7 -6.049 1.444 1.417 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.503 4.162 1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.283 3.530 2.126 1.00 0.00 H new ATOM 79 N CYS A 8 -3.840 1.372 0.302 1.00 0.00 N ATOM 80 CA CYS A 8 -3.056 0.680 -0.710 1.00 0.00 C ATOM 81 C CYS A 8 -3.701 0.767 -2.092 1.00 0.00 C ATOM 82 O CYS A 8 -4.889 0.493 -2.252 1.00 0.00 O ATOM 83 CB CYS A 8 -2.831 -0.787 -0.331 1.00 0.00 C ATOM 84 SG CYS A 8 -2.164 -1.723 -1.730 1.00 0.00 S ATOM 0 H CYS A 8 -4.039 0.802 1.124 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.091 1.184 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.143 -0.847 0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.772 -1.231 -0.007 1.00 0.00 H new ATOM 88 N HIS A 9 -2.897 1.137 -3.090 1.00 0.00 N ATOM 89 CA HIS A 9 -3.150 0.911 -4.494 1.00 0.00 C ATOM 90 C HIS A 9 -1.874 0.236 -4.995 1.00 0.00 C ATOM 91 O HIS A 9 -0.889 0.181 -4.258 1.00 0.00 O ATOM 92 CB HIS A 9 -3.390 2.251 -5.197 1.00 0.00 C ATOM 93 CG HIS A 9 -4.661 2.946 -4.769 1.00 0.00 C ATOM 94 ND1 HIS A 9 -4.965 3.396 -3.502 1.00 0.00 N ATOM 95 CD2 HIS A 9 -5.731 3.236 -5.574 1.00 0.00 C ATOM 96 CE1 HIS A 9 -6.194 3.935 -3.547 1.00 0.00 C ATOM 97 NE2 HIS A 9 -6.700 3.868 -4.789 1.00 0.00 N ATOM 0 H HIS A 9 -2.016 1.623 -2.923 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.033 0.301 -4.686 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.544 2.910 -5.002 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.423 2.085 -6.274 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -4.365 3.331 -2.680 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.812 3.015 -6.628 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -6.706 4.364 -2.699 1.00 0.00 H new ATOM 104 N GLU A 10 -1.868 -0.245 -6.236 1.00 0.00 N ATOM 105 CA GLU A 10 -0.759 -1.008 -6.800 1.00 0.00 C ATOM 106 C GLU A 10 0.586 -0.282 -6.682 1.00 0.00 C ATOM 107 O GLU A 10 1.630 -0.907 -6.508 1.00 0.00 O ATOM 108 CB GLU A 10 -1.111 -1.344 -8.256 1.00 0.00 C ATOM 109 CG GLU A 10 -0.085 -2.252 -8.940 1.00 0.00 C ATOM 110 CD GLU A 10 -0.512 -2.568 -10.367 1.00 0.00 C ATOM 111 OE1 GLU A 10 -0.680 -1.591 -11.129 1.00 0.00 O ATOM 112 OE2 GLU A 10 -0.681 -3.770 -10.662 1.00 0.00 O ATOM 0 H GLU A 10 -2.643 -0.114 -6.886 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.627 -1.926 -6.227 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.087 -1.828 -8.283 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.199 -0.417 -8.823 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.891 -1.766 -8.946 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.023 -3.177 -8.374 1.00 0.00 H new ATOM 117 N LEU A 11 0.557 1.049 -6.747 1.00 0.00 N ATOM 118 CA LEU A 11 1.753 1.878 -6.660 1.00 0.00 C ATOM 119 C LEU A 11 2.469 1.625 -5.326 1.00 0.00 C ATOM 120 O LEU A 11 3.698 1.594 -5.246 1.00 0.00 O ATOM 121 CB LEU A 11 1.332 3.353 -6.814 1.00 0.00 C ATOM 122 CG LEU A 11 2.377 4.261 -7.488 1.00 0.00 C ATOM 123 CD1 LEU A 11 1.789 5.670 -7.625 1.00 0.00 C ATOM 124 CD2 LEU A 11 3.699 4.342 -6.720 1.00 0.00 C ATOM 0 H LEU A 11 -0.304 1.583 -6.862 1.00 0.00 H new ATOM 0 HA LEU A 11 2.456 1.628 -7.455 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.410 3.393 -7.394 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.106 3.756 -5.827 1.00 0.00 H new ATOM 0 HG LEU A 11 2.604 3.824 -8.460 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.519 6.324 -8.101 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.886 5.630 -8.234 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.543 6.059 -6.637 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.389 4.998 -7.251 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.516 4.740 -5.722 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.135 3.346 -6.640 1.00 0.00 H new ATOM 135 N CYS A 12 1.696 1.448 -4.252 1.00 0.00 N ATOM 136 CA CYS A 12 2.230 1.426 -2.898 1.00 0.00 C ATOM 137 C CYS A 12 2.663 0.011 -2.532 1.00 0.00 C ATOM 138 O CYS A 12 2.070 -0.635 -1.671 1.00 0.00 O ATOM 139 CB CYS A 12 1.219 2.010 -1.922 1.00 0.00 C ATOM 140 SG CYS A 12 1.964 2.441 -0.337 1.00 0.00 S ATOM 0 H CYS A 12 0.686 1.317 -4.301 1.00 0.00 H new ATOM 0 HA CYS A 12 3.118 2.055 -2.840 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.766 2.899 -2.361 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.417 1.290 -1.760 1.00 0.00 H new ATOM 144 N TYR A 13 3.720 -0.426 -3.222 1.00 0.00 N ATOM 145 CA TYR A 13 4.263 -1.776 -3.340 1.00 0.00 C ATOM 146 C TYR A 13 4.064 -2.629 -2.094 1.00 0.00 C ATOM 147 O TYR A 13 3.677 -3.791 -2.171 1.00 0.00 O ATOM 148 CB TYR A 13 5.762 -1.645 -3.644 1.00 0.00 C ATOM 149 CG TYR A 13 6.388 -2.867 -4.284 1.00 0.00 C ATOM 150 CD1 TYR A 13 6.932 -3.888 -3.483 1.00 0.00 C ATOM 151 CD2 TYR A 13 6.465 -2.964 -5.685 1.00 0.00 C ATOM 152 CE1 TYR A 13 7.572 -4.988 -4.080 1.00 0.00 C ATOM 153 CE2 TYR A 13 7.109 -4.061 -6.282 1.00 0.00 C ATOM 154 CZ TYR A 13 7.662 -5.072 -5.480 1.00 0.00 C ATOM 155 OH TYR A 13 8.303 -6.123 -6.066 1.00 0.00 O ATOM 0 H TYR A 13 4.274 0.232 -3.770 1.00 0.00 H new ATOM 0 HA TYR A 13 3.724 -2.288 -4.137 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.912 -0.790 -4.303 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.289 -1.428 -2.715 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.858 -3.826 -2.407 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.028 -2.194 -6.303 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.994 -5.768 -3.463 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.179 -4.126 -7.358 1.00 0.00 H new ATOM 0 HH TYR A 13 8.271 -6.024 -7.040 1.00 0.00 H new ATOM 164 N CYS A 14 4.392 -2.031 -0.951 1.00 0.00 N ATOM 165 CA CYS A 14 4.337 -2.693 0.348 1.00 0.00 C ATOM 166 C CYS A 14 2.951 -3.277 0.632 1.00 0.00 C ATOM 167 O CYS A 14 2.828 -4.454 0.951 1.00 0.00 O ATOM 168 CB CYS A 14 4.759 -1.725 1.451 1.00 0.00 C ATOM 169 SG CYS A 14 4.573 -2.449 3.096 1.00 0.00 S ATOM 0 H CYS A 14 4.707 -1.062 -0.901 1.00 0.00 H new ATOM 0 HA CYS A 14 5.037 -3.528 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.798 -1.433 1.299 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.160 -0.817 1.385 1.00 0.00 H new ATOM 173 N CYS A 15 1.929 -2.427 0.514 1.00 0.00 N ATOM 174 CA CYS A 15 0.511 -2.772 0.538 1.00 0.00 C ATOM 175 C CYS A 15 0.059 -3.655 1.715 1.00 0.00 C ATOM 176 O CYS A 15 0.051 -4.882 1.623 1.00 0.00 O ATOM 177 CB CYS A 15 0.130 -3.443 -0.782 1.00 0.00 C ATOM 178 SG CYS A 15 -1.652 -3.601 -1.005 1.00 0.00 S ATOM 0 H CYS A 15 2.080 -1.425 0.393 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.012 -1.826 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.544 -2.866 -1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.585 -4.433 -0.824 1.00 0.00 H new ATOM 182 N ASP A 16 -0.379 -3.035 2.814 1.00 0.00 N ATOM 183 CA ASP A 16 -1.014 -3.739 3.928 1.00 0.00 C ATOM 184 C ASP A 16 -2.263 -4.493 3.460 1.00 0.00 C ATOM 185 O ASP A 16 -2.920 -4.076 2.503 1.00 0.00 O ATOM 186 CB ASP A 16 -1.404 -2.700 4.977 1.00 0.00 C ATOM 187 CG ASP A 16 -2.304 -3.238 6.073 1.00 0.00 C ATOM 188 OD1 ASP A 16 -2.068 -4.391 6.487 1.00 0.00 O ATOM 189 OD2 ASP A 16 -3.220 -2.472 6.455 1.00 0.00 O ATOM 0 H ASP A 16 -0.302 -2.028 2.955 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.319 -4.470 4.343 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.498 -2.298 5.430 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.908 -1.870 4.482 1.00 0.00 H new TER 193 ASP A 16