USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 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+ -115:sc= -0.349 (180deg=-0.515) USER MOD Single : A 9 HIS : no HE2:sc= 1.07 K(o=1.1,f=-3.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.978 4.108 6.070 1.00 0.00 N ATOM 2 CA VAL A 1 5.946 3.191 6.518 1.00 0.00 C ATOM 3 C VAL A 1 5.308 2.541 5.288 1.00 0.00 C ATOM 4 O VAL A 1 5.507 3.017 4.170 1.00 0.00 O ATOM 5 CB VAL A 1 4.907 3.924 7.387 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.556 4.458 8.671 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.224 5.077 6.639 1.00 0.00 C ATOM 0 H1 VAL A 1 7.907 3.770 6.393 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.970 4.159 5.031 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.798 5.053 6.465 1.00 0.00 H new ATOM 0 HA VAL A 1 6.380 2.411 7.144 1.00 0.00 H new ATOM 0 HB VAL A 1 4.140 3.192 7.640 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.806 4.973 9.271 1.00 0.00 H new ATOM 0 HG12 VAL A 1 5.970 3.627 9.242 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.354 5.154 8.413 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.501 5.560 7.297 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.974 5.804 6.328 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.711 4.687 5.760 1.00 0.00 H new ATOM 17 N CYS A 2 4.555 1.457 5.490 1.00 0.00 N ATOM 18 CA CYS A 2 3.770 0.843 4.426 1.00 0.00 C ATOM 19 C CYS A 2 2.441 1.583 4.284 1.00 0.00 C ATOM 20 O CYS A 2 2.083 2.367 5.163 1.00 0.00 O ATOM 21 CB CYS A 2 3.539 -0.637 4.732 1.00 0.00 C ATOM 22 SG CYS A 2 3.043 -1.564 3.276 1.00 0.00 S ATOM 0 H CYS A 2 4.475 0.986 6.391 1.00 0.00 H new ATOM 0 HA CYS A 2 4.313 0.913 3.484 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.453 -1.068 5.141 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.771 -0.732 5.499 1.00 0.00 H new ATOM 26 N CYS A 3 1.696 1.351 3.199 1.00 0.00 N ATOM 27 CA CYS A 3 0.427 2.027 2.984 1.00 0.00 C ATOM 28 C CYS A 3 -0.646 1.139 3.608 1.00 0.00 C ATOM 29 O CYS A 3 -0.627 -0.061 3.325 1.00 0.00 O ATOM 30 CB CYS A 3 0.151 2.282 1.495 1.00 0.00 C ATOM 31 SG CYS A 3 1.576 2.415 0.389 1.00 0.00 S ATOM 0 H CYS A 3 1.956 0.699 2.459 1.00 0.00 H new ATOM 0 HA CYS A 3 0.438 3.014 3.447 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.484 1.476 1.128 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.425 3.204 1.413 1.00 0.00 H new ATOM 35 N PRO A 4 -1.531 1.686 4.459 1.00 0.00 N ATOM 36 CA PRO A 4 -2.504 0.911 5.216 1.00 0.00 C ATOM 37 C PRO A 4 -3.499 0.233 4.279 1.00 0.00 C ATOM 38 O PRO A 4 -3.721 0.717 3.173 1.00 0.00 O ATOM 39 CB PRO A 4 -3.219 1.915 6.126 1.00 0.00 C ATOM 40 CG PRO A 4 -3.065 3.243 5.387 1.00 0.00 C ATOM 41 CD PRO A 4 -1.694 3.107 4.725 1.00 0.00 C ATOM 0 HA PRO A 4 -2.024 0.119 5.791 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.268 1.653 6.266 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.765 1.952 7.116 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.856 3.390 4.652 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.102 4.092 6.070 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.644 3.687 3.804 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.904 3.477 5.378 1.00 0.00 H new ATOM 46 N PHE A 5 -4.118 -0.863 4.727 1.00 0.00 N ATOM 47 CA PHE A 5 -5.053 -1.652 3.935 1.00 0.00 C ATOM 48 C PHE A 5 -6.101 -0.748 3.288 1.00 0.00 C ATOM 49 O PHE A 5 -6.295 -0.767 2.073 1.00 0.00 O ATOM 50 CB PHE A 5 -5.688 -2.729 4.829 1.00 0.00 C ATOM 51 CG PHE A 5 -6.349 -3.866 4.075 1.00 0.00 C ATOM 52 CD1 PHE A 5 -7.621 -3.700 3.496 1.00 0.00 C ATOM 53 CD2 PHE A 5 -5.690 -5.105 3.966 1.00 0.00 C ATOM 54 CE1 PHE A 5 -8.224 -4.765 2.803 1.00 0.00 C ATOM 55 CE2 PHE A 5 -6.296 -6.171 3.283 1.00 0.00 C ATOM 56 CZ PHE A 5 -7.563 -6.002 2.700 1.00 0.00 C ATOM 0 H PHE A 5 -3.978 -1.230 5.668 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.524 -2.152 3.124 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.918 -3.142 5.481 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.431 -2.257 5.472 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.135 -2.754 3.584 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.714 -5.236 4.410 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.195 -4.633 2.350 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.788 -7.121 3.206 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.029 -6.821 2.173 1.00 0.00 H new ATOM 65 N GLY A 6 -6.739 0.102 4.097 1.00 0.00 N ATOM 66 CA GLY A 6 -7.631 1.146 3.612 1.00 0.00 C ATOM 67 C GLY A 6 -6.825 2.320 3.053 1.00 0.00 C ATOM 68 O GLY A 6 -6.895 3.426 3.582 1.00 0.00 O ATOM 0 H GLY A 6 -6.647 0.081 5.113 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.284 0.744 2.838 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.272 1.491 4.423 1.00 0.00 H new ATOM 72 N GLY A 7 -6.052 2.079 1.994 1.00 0.00 N ATOM 73 CA GLY A 7 -5.182 3.082 1.395 1.00 0.00 C ATOM 74 C GLY A 7 -4.338 2.500 0.262 1.00 0.00 C ATOM 75 O GLY A 7 -4.119 3.162 -0.752 1.00 0.00 O ATOM 0 H GLY A 7 -6.014 1.173 1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.786 3.905 1.012 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.526 3.497 2.160 1.00 0.00 H new ATOM 79 N CYS A 8 -3.852 1.269 0.435 1.00 0.00 N ATOM 80 CA CYS A 8 -3.035 0.566 -0.542 1.00 0.00 C ATOM 81 C CYS A 8 -3.698 0.546 -1.923 1.00 0.00 C ATOM 82 O CYS A 8 -4.909 0.380 -2.041 1.00 0.00 O ATOM 83 CB CYS A 8 -2.738 -0.854 -0.050 1.00 0.00 C ATOM 84 SG CYS A 8 -2.139 -1.936 -1.366 1.00 0.00 S ATOM 0 H CYS A 8 -4.023 0.725 1.281 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.093 1.104 -0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.994 -0.810 0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.643 -1.281 0.382 1.00 0.00 H new ATOM 88 N HIS A 9 -2.880 0.743 -2.960 1.00 0.00 N ATOM 89 CA HIS A 9 -3.212 0.627 -4.368 1.00 0.00 C ATOM 90 C HIS A 9 -2.044 -0.132 -5.001 1.00 0.00 C ATOM 91 O HIS A 9 -1.079 -0.444 -4.302 1.00 0.00 O ATOM 92 CB HIS A 9 -3.365 2.033 -4.965 1.00 0.00 C ATOM 93 CG HIS A 9 -4.681 2.688 -4.628 1.00 0.00 C ATOM 94 ND1 HIS A 9 -5.077 3.134 -3.389 1.00 0.00 N ATOM 95 CD2 HIS A 9 -5.715 2.911 -5.498 1.00 0.00 C ATOM 96 CE1 HIS A 9 -6.325 3.614 -3.512 1.00 0.00 C ATOM 97 NE2 HIS A 9 -6.757 3.508 -4.779 1.00 0.00 N ATOM 0 H HIS A 9 -1.904 1.005 -2.820 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.151 0.101 -4.544 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.552 2.663 -4.605 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.265 1.972 -6.049 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -4.524 3.105 -2.533 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.725 2.669 -6.551 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -6.904 4.030 -2.701 1.00 0.00 H new ATOM 104 N GLU A 10 -2.090 -0.391 -6.307 1.00 0.00 N ATOM 105 CA GLU A 10 -1.048 -1.103 -7.036 1.00 0.00 C ATOM 106 C GLU A 10 0.333 -0.458 -6.865 1.00 0.00 C ATOM 107 O GLU A 10 1.352 -1.143 -6.904 1.00 0.00 O ATOM 108 CB GLU A 10 -1.436 -1.240 -8.518 1.00 0.00 C ATOM 109 CG GLU A 10 -1.853 0.072 -9.210 1.00 0.00 C ATOM 110 CD GLU A 10 -3.359 0.312 -9.174 1.00 0.00 C ATOM 111 OE1 GLU A 10 -3.858 0.586 -8.060 1.00 0.00 O ATOM 112 OE2 GLU A 10 -3.980 0.204 -10.250 1.00 0.00 O ATOM 0 H GLU A 10 -2.870 -0.105 -6.898 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.967 -2.102 -6.607 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.592 -1.666 -9.060 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.258 -1.952 -8.598 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.346 0.908 -8.728 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.519 0.052 -10.247 1.00 0.00 H new ATOM 117 N LEU A 11 0.373 0.861 -6.663 1.00 0.00 N ATOM 118 CA LEU A 11 1.592 1.617 -6.458 1.00 0.00 C ATOM 119 C LEU A 11 2.307 1.208 -5.166 1.00 0.00 C ATOM 120 O LEU A 11 3.521 1.369 -5.048 1.00 0.00 O ATOM 121 CB LEU A 11 1.211 3.098 -6.414 1.00 0.00 C ATOM 122 CG LEU A 11 0.893 3.654 -7.811 1.00 0.00 C ATOM 123 CD1 LEU A 11 0.037 4.919 -7.682 1.00 0.00 C ATOM 124 CD2 LEU A 11 2.175 3.990 -8.585 1.00 0.00 C ATOM 0 H LEU A 11 -0.467 1.439 -6.638 1.00 0.00 H new ATOM 0 HA LEU A 11 2.288 1.417 -7.273 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.345 3.230 -5.766 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.028 3.669 -5.974 1.00 0.00 H new ATOM 0 HG LEU A 11 0.349 2.886 -8.361 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.186 5.310 -8.675 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.894 4.678 -7.169 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.582 5.670 -7.110 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.914 4.381 -9.569 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.745 4.739 -8.036 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.777 3.089 -8.701 1.00 0.00 H new ATOM 135 N CYS A 12 1.561 0.732 -4.166 1.00 0.00 N ATOM 136 CA CYS A 12 2.116 0.457 -2.854 1.00 0.00 C ATOM 137 C CYS A 12 2.905 -0.851 -2.858 1.00 0.00 C ATOM 138 O CYS A 12 2.325 -1.925 -2.740 1.00 0.00 O ATOM 139 CB CYS A 12 1.030 0.402 -1.787 1.00 0.00 C ATOM 140 SG CYS A 12 1.815 0.431 -0.167 1.00 0.00 S ATOM 0 H CYS A 12 0.565 0.530 -4.249 1.00 0.00 H new ATOM 0 HA CYS A 12 2.792 1.278 -2.613 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.351 1.248 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.432 -0.502 -1.902 1.00 0.00 H new ATOM 144 N TYR A 13 4.229 -0.754 -2.979 1.00 0.00 N ATOM 145 CA TYR A 13 5.128 -1.895 -3.112 1.00 0.00 C ATOM 146 C TYR A 13 4.846 -2.995 -2.085 1.00 0.00 C ATOM 147 O TYR A 13 4.773 -4.173 -2.422 1.00 0.00 O ATOM 148 CB TYR A 13 6.575 -1.409 -2.967 1.00 0.00 C ATOM 149 CG TYR A 13 7.589 -2.323 -3.626 1.00 0.00 C ATOM 150 CD1 TYR A 13 8.097 -3.438 -2.934 1.00 0.00 C ATOM 151 CD2 TYR A 13 7.970 -2.098 -4.963 1.00 0.00 C ATOM 152 CE1 TYR A 13 8.987 -4.319 -3.572 1.00 0.00 C ATOM 153 CE2 TYR A 13 8.865 -2.977 -5.598 1.00 0.00 C ATOM 154 CZ TYR A 13 9.368 -4.089 -4.905 1.00 0.00 C ATOM 155 OH TYR A 13 10.225 -4.943 -5.533 1.00 0.00 O ATOM 0 H TYR A 13 4.715 0.143 -2.987 1.00 0.00 H new ATOM 0 HA TYR A 13 4.963 -2.333 -4.097 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.660 -0.413 -3.400 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.815 -1.317 -1.908 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.802 -3.617 -1.911 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.574 -1.249 -5.501 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.378 -5.172 -3.038 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.166 -2.796 -6.619 1.00 0.00 H new ATOM 0 HH TYR A 13 10.380 -4.635 -6.450 1.00 0.00 H new ATOM 164 N CYS A 14 4.755 -2.593 -0.815 1.00 0.00 N ATOM 165 CA CYS A 14 4.620 -3.516 0.310 1.00 0.00 C ATOM 166 C CYS A 14 3.159 -3.903 0.539 1.00 0.00 C ATOM 167 O CYS A 14 2.848 -5.082 0.652 1.00 0.00 O ATOM 168 CB CYS A 14 5.245 -2.897 1.563 1.00 0.00 C ATOM 169 SG CYS A 14 4.654 -1.251 2.000 1.00 0.00 S ATOM 0 H CYS A 14 4.773 -1.611 -0.539 1.00 0.00 H new ATOM 0 HA CYS A 14 5.155 -4.436 0.077 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.062 -3.564 2.405 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.325 -2.850 1.423 1.00 0.00 H new ATOM 173 N CYS A 15 2.296 -2.888 0.604 1.00 0.00 N ATOM 174 CA CYS A 15 0.846 -2.938 0.781 1.00 0.00 C ATOM 175 C CYS A 15 0.402 -3.670 2.055 1.00 0.00 C ATOM 176 O CYS A 15 0.438 -4.897 2.118 1.00 0.00 O ATOM 177 CB CYS A 15 0.219 -3.609 -0.441 1.00 0.00 C ATOM 178 SG CYS A 15 -1.581 -3.702 -0.422 1.00 0.00 S ATOM 0 H CYS A 15 2.624 -1.925 0.527 1.00 0.00 H new ATOM 0 HA CYS A 15 0.504 -1.908 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.530 -3.066 -1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.619 -4.619 -0.527 1.00 0.00 H new ATOM 182 N ASP A 16 -0.059 -2.937 3.077 1.00 0.00 N ATOM 183 CA ASP A 16 -0.650 -3.569 4.256 1.00 0.00 C ATOM 184 C ASP A 16 -1.818 -4.473 3.851 1.00 0.00 C ATOM 185 O ASP A 16 -2.664 -4.078 3.048 1.00 0.00 O ATOM 186 CB ASP A 16 -1.119 -2.484 5.229 1.00 0.00 C ATOM 187 CG ASP A 16 -2.058 -3.009 6.305 1.00 0.00 C ATOM 188 OD1 ASP A 16 -1.943 -4.207 6.633 1.00 0.00 O ATOM 189 OD2 ASP A 16 -2.910 -2.200 6.738 1.00 0.00 O ATOM 0 H ASP A 16 -0.033 -1.918 3.109 1.00 0.00 H new ATOM 0 HA ASP A 16 0.100 -4.190 4.747 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.249 -2.031 5.705 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.623 -1.696 4.669 1.00 0.00 H new