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+ -113:sc= -0.32 (180deg=-0.485) USER MOD Single : A 9 HIS : no HE2:sc= 0.937 K(o=0.94,f=-3.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.043 4.115 5.476 1.00 0.00 N ATOM 2 CA VAL A 1 6.115 3.189 6.096 1.00 0.00 C ATOM 3 C VAL A 1 5.356 2.445 4.994 1.00 0.00 C ATOM 4 O VAL A 1 5.447 2.815 3.822 1.00 0.00 O ATOM 5 CB VAL A 1 5.165 3.929 7.058 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.945 4.516 8.241 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.375 5.044 6.359 1.00 0.00 C ATOM 0 H1 VAL A 1 8.018 3.810 5.668 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.882 4.132 4.449 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.895 5.068 5.866 1.00 0.00 H new ATOM 0 HA VAL A 1 6.658 2.461 6.698 1.00 0.00 H new ATOM 0 HB VAL A 1 4.449 3.191 7.420 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.257 5.035 8.909 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.442 3.712 8.784 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.691 5.219 7.872 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.721 5.534 7.080 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.068 5.775 5.943 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.774 4.616 5.557 1.00 0.00 H new ATOM 17 N CYS A 2 4.620 1.396 5.365 1.00 0.00 N ATOM 18 CA CYS A 2 3.742 0.693 4.438 1.00 0.00 C ATOM 19 C CYS A 2 2.505 1.545 4.172 1.00 0.00 C ATOM 20 O CYS A 2 2.215 2.454 4.949 1.00 0.00 O ATOM 21 CB CYS A 2 3.306 -0.639 5.050 1.00 0.00 C ATOM 22 SG CYS A 2 2.990 -1.966 3.879 1.00 0.00 S ATOM 0 H CYS A 2 4.618 1.014 6.311 1.00 0.00 H new ATOM 0 HA CYS A 2 4.276 0.509 3.506 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.078 -0.969 5.746 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.401 -0.471 5.634 1.00 0.00 H new ATOM 26 N CYS A 3 1.725 1.219 3.140 1.00 0.00 N ATOM 27 CA CYS A 3 0.370 1.749 3.067 1.00 0.00 C ATOM 28 C CYS A 3 -0.523 0.787 3.838 1.00 0.00 C ATOM 29 O CYS A 3 -0.378 -0.415 3.621 1.00 0.00 O ATOM 30 CB CYS A 3 -0.138 1.860 1.636 1.00 0.00 C ATOM 31 SG CYS A 3 0.578 3.211 0.689 1.00 0.00 S ATOM 0 H CYS A 3 1.999 0.611 2.368 1.00 0.00 H new ATOM 0 HA CYS A 3 0.359 2.756 3.485 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.066 0.923 1.118 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.221 1.983 1.657 1.00 0.00 H new ATOM 35 N PRO A 4 -1.426 1.275 4.706 1.00 0.00 N ATOM 36 CA PRO A 4 -2.397 0.431 5.382 1.00 0.00 C ATOM 37 C PRO A 4 -3.362 -0.155 4.352 1.00 0.00 C ATOM 38 O PRO A 4 -3.527 0.416 3.277 1.00 0.00 O ATOM 39 CB PRO A 4 -3.142 1.355 6.348 1.00 0.00 C ATOM 40 CG PRO A 4 -3.046 2.724 5.678 1.00 0.00 C ATOM 41 CD PRO A 4 -1.686 2.681 4.982 1.00 0.00 C ATOM 0 HA PRO A 4 -1.930 -0.401 5.909 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.179 1.045 6.481 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.681 1.358 7.336 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.857 2.881 4.967 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.099 3.533 6.407 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.699 3.264 4.061 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.908 3.105 5.617 1.00 0.00 H new ATOM 46 N PHE A 5 -4.024 -1.264 4.687 1.00 0.00 N ATOM 47 CA PHE A 5 -5.012 -1.908 3.840 1.00 0.00 C ATOM 48 C PHE A 5 -6.016 -0.887 3.302 1.00 0.00 C ATOM 49 O PHE A 5 -6.237 -0.793 2.097 1.00 0.00 O ATOM 50 CB PHE A 5 -5.690 -3.013 4.654 1.00 0.00 C ATOM 51 CG PHE A 5 -6.730 -3.781 3.874 1.00 0.00 C ATOM 52 CD1 PHE A 5 -6.313 -4.700 2.900 1.00 0.00 C ATOM 53 CD2 PHE A 5 -8.099 -3.517 4.057 1.00 0.00 C ATOM 54 CE1 PHE A 5 -7.266 -5.384 2.125 1.00 0.00 C ATOM 55 CE2 PHE A 5 -9.053 -4.198 3.282 1.00 0.00 C ATOM 56 CZ PHE A 5 -8.637 -5.136 2.320 1.00 0.00 C ATOM 0 H PHE A 5 -3.880 -1.745 5.575 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.533 -2.353 2.968 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.930 -3.707 5.013 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.159 -2.571 5.533 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.260 -4.882 2.745 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.417 -2.792 4.792 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.946 -6.099 1.381 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -10.105 -4.001 3.425 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.371 -5.666 1.731 1.00 0.00 H new ATOM 65 N GLY A 6 -6.572 -0.064 4.197 1.00 0.00 N ATOM 66 CA GLY A 6 -7.390 1.079 3.822 1.00 0.00 C ATOM 67 C GLY A 6 -6.512 2.228 3.322 1.00 0.00 C ATOM 68 O GLY A 6 -6.476 3.292 3.937 1.00 0.00 O ATOM 0 H GLY A 6 -6.463 -0.178 5.205 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.096 0.788 3.044 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.978 1.409 4.679 1.00 0.00 H new ATOM 72 N GLY A 7 -5.798 2.016 2.216 1.00 0.00 N ATOM 73 CA GLY A 7 -4.884 2.999 1.652 1.00 0.00 C ATOM 74 C GLY A 7 -4.119 2.439 0.453 1.00 0.00 C ATOM 75 O GLY A 7 -3.944 3.131 -0.550 1.00 0.00 O ATOM 0 H GLY A 7 -5.841 1.147 1.684 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.444 3.883 1.346 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.177 3.319 2.417 1.00 0.00 H new ATOM 79 N CYS A 8 -3.643 1.195 0.559 1.00 0.00 N ATOM 80 CA CYS A 8 -2.833 0.557 -0.468 1.00 0.00 C ATOM 81 C CYS A 8 -3.498 0.628 -1.843 1.00 0.00 C ATOM 82 O CYS A 8 -4.676 0.314 -1.990 1.00 0.00 O ATOM 83 CB CYS A 8 -2.528 -0.902 -0.110 1.00 0.00 C ATOM 84 SG CYS A 8 -1.815 -1.780 -1.524 1.00 0.00 S ATOM 0 H CYS A 8 -3.814 0.601 1.371 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.895 1.110 -0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.836 -0.937 0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.443 -1.401 0.209 1.00 0.00 H new ATOM 88 N HIS A 9 -2.719 1.034 -2.847 1.00 0.00 N ATOM 89 CA HIS A 9 -2.987 0.818 -4.251 1.00 0.00 C ATOM 90 C HIS A 9 -1.720 0.152 -4.783 1.00 0.00 C ATOM 91 O HIS A 9 -0.713 0.109 -4.075 1.00 0.00 O ATOM 92 CB HIS A 9 -3.245 2.158 -4.942 1.00 0.00 C ATOM 93 CG HIS A 9 -4.513 2.845 -4.495 1.00 0.00 C ATOM 94 ND1 HIS A 9 -4.819 3.256 -3.215 1.00 0.00 N ATOM 95 CD2 HIS A 9 -5.582 3.159 -5.292 1.00 0.00 C ATOM 96 CE1 HIS A 9 -6.047 3.799 -3.246 1.00 0.00 C ATOM 97 NE2 HIS A 9 -6.552 3.770 -4.491 1.00 0.00 N ATOM 0 H HIS A 9 -1.850 1.543 -2.686 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.869 0.204 -4.429 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.400 2.820 -4.755 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.291 1.997 -6.019 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -4.221 3.164 -2.394 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.662 2.968 -6.352 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -6.560 4.204 -2.386 1.00 0.00 H new ATOM 104 N GLU A 10 -1.748 -0.344 -6.019 1.00 0.00 N ATOM 105 CA GLU A 10 -0.675 -1.153 -6.584 1.00 0.00 C ATOM 106 C GLU A 10 0.695 -0.464 -6.573 1.00 0.00 C ATOM 107 O GLU A 10 1.725 -1.133 -6.555 1.00 0.00 O ATOM 108 CB GLU A 10 -1.079 -1.611 -7.992 1.00 0.00 C ATOM 109 CG GLU A 10 -1.383 -0.443 -8.942 1.00 0.00 C ATOM 110 CD GLU A 10 -1.880 -0.955 -10.286 1.00 0.00 C ATOM 111 OE1 GLU A 10 -3.029 -1.446 -10.304 1.00 0.00 O ATOM 112 OE2 GLU A 10 -1.101 -0.854 -11.257 1.00 0.00 O ATOM 0 H GLU A 10 -2.526 -0.192 -6.661 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.544 -2.023 -5.940 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.277 -2.216 -8.415 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.958 -2.252 -7.921 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.134 0.209 -8.496 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.485 0.158 -9.086 1.00 0.00 H new ATOM 117 N LEU A 11 0.717 0.870 -6.559 1.00 0.00 N ATOM 118 CA LEU A 11 1.933 1.649 -6.533 1.00 0.00 C ATOM 119 C LEU A 11 2.685 1.428 -5.215 1.00 0.00 C ATOM 120 O LEU A 11 3.915 1.465 -5.170 1.00 0.00 O ATOM 121 CB LEU A 11 1.554 3.127 -6.681 1.00 0.00 C ATOM 122 CG LEU A 11 0.996 3.516 -8.064 1.00 0.00 C ATOM 123 CD1 LEU A 11 -0.528 3.354 -8.157 1.00 0.00 C ATOM 124 CD2 LEU A 11 1.336 4.984 -8.348 1.00 0.00 C ATOM 0 H LEU A 11 -0.130 1.439 -6.566 1.00 0.00 H new ATOM 0 HA LEU A 11 2.588 1.342 -7.348 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.811 3.375 -5.922 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.435 3.736 -6.476 1.00 0.00 H new ATOM 0 HG LEU A 11 1.453 2.846 -8.792 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.864 3.642 -9.153 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.795 2.314 -7.971 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.008 3.991 -7.414 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.944 5.266 -9.325 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.888 5.616 -7.581 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.418 5.115 -8.340 1.00 0.00 H new ATOM 135 N CYS A 12 1.947 1.250 -4.117 1.00 0.00 N ATOM 136 CA CYS A 12 2.509 1.294 -2.777 1.00 0.00 C ATOM 137 C CYS A 12 3.047 -0.078 -2.391 1.00 0.00 C ATOM 138 O CYS A 12 2.481 -0.761 -1.542 1.00 0.00 O ATOM 139 CB CYS A 12 1.474 1.821 -1.791 1.00 0.00 C ATOM 140 SG CYS A 12 2.205 2.303 -0.214 1.00 0.00 S ATOM 0 H CYS A 12 0.943 1.072 -4.138 1.00 0.00 H new ATOM 0 HA CYS A 12 3.351 1.985 -2.752 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.964 2.679 -2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.718 1.055 -1.618 1.00 0.00 H new ATOM 144 N TYR A 13 4.156 -0.437 -3.044 1.00 0.00 N ATOM 145 CA TYR A 13 4.818 -1.736 -3.131 1.00 0.00 C ATOM 146 C TYR A 13 4.605 -2.613 -1.902 1.00 0.00 C ATOM 147 O TYR A 13 4.290 -3.794 -2.005 1.00 0.00 O ATOM 148 CB TYR A 13 6.318 -1.475 -3.342 1.00 0.00 C ATOM 149 CG TYR A 13 7.096 -2.631 -3.940 1.00 0.00 C ATOM 150 CD1 TYR A 13 7.590 -3.658 -3.113 1.00 0.00 C ATOM 151 CD2 TYR A 13 7.393 -2.638 -5.315 1.00 0.00 C ATOM 152 CE1 TYR A 13 8.388 -4.679 -3.658 1.00 0.00 C ATOM 153 CE2 TYR A 13 8.199 -3.655 -5.857 1.00 0.00 C ATOM 154 CZ TYR A 13 8.696 -4.673 -5.029 1.00 0.00 C ATOM 155 OH TYR A 13 9.493 -5.643 -5.560 1.00 0.00 O ATOM 0 H TYR A 13 4.668 0.259 -3.586 1.00 0.00 H new ATOM 0 HA TYR A 13 4.381 -2.289 -3.963 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.432 -0.607 -3.991 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.764 -1.216 -2.382 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.356 -3.661 -2.059 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.002 -1.861 -5.955 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.764 -5.468 -3.023 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.436 -3.652 -6.911 1.00 0.00 H new ATOM 0 HH TYR A 13 9.602 -5.487 -6.521 1.00 0.00 H new ATOM 164 N CYS A 14 4.838 -2.007 -0.741 1.00 0.00 N ATOM 165 CA CYS A 14 4.752 -2.681 0.551 1.00 0.00 C ATOM 166 C CYS A 14 3.366 -3.285 0.800 1.00 0.00 C ATOM 167 O CYS A 14 3.251 -4.473 1.080 1.00 0.00 O ATOM 168 CB CYS A 14 5.140 -1.723 1.674 1.00 0.00 C ATOM 169 SG CYS A 14 4.928 -2.473 3.304 1.00 0.00 S ATOM 0 H CYS A 14 5.095 -1.022 -0.670 1.00 0.00 H new ATOM 0 HA CYS A 14 5.458 -3.511 0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.179 -1.417 1.548 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.532 -0.821 1.608 1.00 0.00 H new ATOM 173 N CYS A 15 2.334 -2.443 0.701 1.00 0.00 N ATOM 174 CA CYS A 15 0.918 -2.805 0.711 1.00 0.00 C ATOM 175 C CYS A 15 0.477 -3.734 1.855 1.00 0.00 C ATOM 176 O CYS A 15 0.481 -4.956 1.711 1.00 0.00 O ATOM 177 CB CYS A 15 0.548 -3.445 -0.628 1.00 0.00 C ATOM 178 SG CYS A 15 -1.232 -3.654 -0.841 1.00 0.00 S ATOM 0 H CYS A 15 2.474 -1.437 0.607 1.00 0.00 H new ATOM 0 HA CYS A 15 0.386 -1.869 0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.936 -2.828 -1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.035 -4.417 -0.707 1.00 0.00 H new ATOM 182 N ASP A 16 0.021 -3.173 2.979 1.00 0.00 N ATOM 183 CA ASP A 16 -0.616 -3.961 4.034 1.00 0.00 C ATOM 184 C ASP A 16 -1.794 -4.765 3.473 1.00 0.00 C ATOM 185 O ASP A 16 -2.636 -4.226 2.753 1.00 0.00 O ATOM 186 CB ASP A 16 -1.089 -3.020 5.146 1.00 0.00 C ATOM 187 CG ASP A 16 -2.094 -3.660 6.090 1.00 0.00 C ATOM 188 OD1 ASP A 16 -1.990 -4.887 6.289 1.00 0.00 O ATOM 189 OD2 ASP A 16 -2.976 -2.903 6.556 1.00 0.00 O ATOM 0 H ASP A 16 0.082 -2.175 3.180 1.00 0.00 H new ATOM 0 HA ASP A 16 0.107 -4.668 4.441 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.225 -2.684 5.720 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.537 -2.134 4.696 1.00 0.00 H new TER 193 ASP A 16