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+ -110:sc= -0.334 (180deg=-0.503) USER MOD Single : A 9 HIS : no HE2:sc= 1.22 K(o=1.2,f=-4.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.468 3.437 6.190 1.00 0.00 N ATOM 2 CA VAL A 1 5.459 2.543 6.730 1.00 0.00 C ATOM 3 C VAL A 1 4.788 1.809 5.566 1.00 0.00 C ATOM 4 O VAL A 1 5.007 2.165 4.407 1.00 0.00 O ATOM 5 CB VAL A 1 4.448 3.322 7.592 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.141 3.925 8.820 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.737 4.431 6.805 1.00 0.00 C ATOM 0 H1 VAL A 1 7.414 3.080 6.433 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.371 3.485 5.156 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.342 4.387 6.594 1.00 0.00 H new ATOM 0 HA VAL A 1 5.919 1.805 7.388 1.00 0.00 H new ATOM 0 HB VAL A 1 3.691 2.606 7.911 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.412 4.472 9.418 1.00 0.00 H new ATOM 0 HG12 VAL A 1 5.577 3.127 9.421 1.00 0.00 H new ATOM 0 HG13 VAL A 1 5.928 4.606 8.496 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.036 4.949 7.459 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.474 5.140 6.429 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.195 3.992 5.967 1.00 0.00 H new ATOM 17 N CYS A 2 3.990 0.782 5.867 1.00 0.00 N ATOM 18 CA CYS A 2 3.227 0.074 4.847 1.00 0.00 C ATOM 19 C CYS A 2 2.014 0.906 4.443 1.00 0.00 C ATOM 20 O CYS A 2 1.634 1.833 5.156 1.00 0.00 O ATOM 21 CB CYS A 2 2.777 -1.290 5.372 1.00 0.00 C ATOM 22 SG CYS A 2 2.546 -2.549 4.103 1.00 0.00 S ATOM 0 H CYS A 2 3.858 0.424 6.813 1.00 0.00 H new ATOM 0 HA CYS A 2 3.861 -0.082 3.974 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.515 -1.649 6.090 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.840 -1.164 5.914 1.00 0.00 H new ATOM 26 N CYS A 3 1.375 0.568 3.321 1.00 0.00 N ATOM 27 CA CYS A 3 0.158 1.250 2.905 1.00 0.00 C ATOM 28 C CYS A 3 -1.023 0.508 3.519 1.00 0.00 C ATOM 29 O CYS A 3 -1.146 -0.684 3.248 1.00 0.00 O ATOM 30 CB CYS A 3 0.041 1.269 1.384 1.00 0.00 C ATOM 31 SG CYS A 3 1.242 2.337 0.569 1.00 0.00 S ATOM 0 H CYS A 3 1.682 -0.172 2.689 1.00 0.00 H new ATOM 0 HA CYS A 3 0.175 2.286 3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.160 0.253 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.963 1.594 1.111 1.00 0.00 H new ATOM 35 N PRO A 4 -1.874 1.155 4.335 1.00 0.00 N ATOM 36 CA PRO A 4 -3.012 0.496 4.961 1.00 0.00 C ATOM 37 C PRO A 4 -4.011 0.038 3.898 1.00 0.00 C ATOM 38 O PRO A 4 -3.921 0.457 2.748 1.00 0.00 O ATOM 39 CB PRO A 4 -3.639 1.546 5.882 1.00 0.00 C ATOM 40 CG PRO A 4 -3.243 2.874 5.240 1.00 0.00 C ATOM 41 CD PRO A 4 -1.867 2.576 4.644 1.00 0.00 C ATOM 0 HA PRO A 4 -2.713 -0.393 5.516 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.722 1.435 5.937 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.258 1.464 6.900 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.956 3.180 4.474 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.199 3.679 5.974 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.691 3.171 3.748 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.073 2.820 5.350 1.00 0.00 H new ATOM 46 N PHE A 5 -4.993 -0.781 4.286 1.00 0.00 N ATOM 47 CA PHE A 5 -6.030 -1.267 3.378 1.00 0.00 C ATOM 48 C PHE A 5 -6.649 -0.105 2.599 1.00 0.00 C ATOM 49 O PHE A 5 -6.677 -0.110 1.371 1.00 0.00 O ATOM 50 CB PHE A 5 -7.105 -2.046 4.154 1.00 0.00 C ATOM 51 CG PHE A 5 -6.555 -2.931 5.256 1.00 0.00 C ATOM 52 CD1 PHE A 5 -5.702 -4.000 4.926 1.00 0.00 C ATOM 53 CD2 PHE A 5 -6.718 -2.557 6.605 1.00 0.00 C ATOM 54 CE1 PHE A 5 -5.002 -4.679 5.938 1.00 0.00 C ATOM 55 CE2 PHE A 5 -5.997 -3.222 7.612 1.00 0.00 C ATOM 56 CZ PHE A 5 -5.127 -4.271 7.276 1.00 0.00 C ATOM 0 H PHE A 5 -5.089 -1.125 5.241 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.572 -1.948 2.661 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.809 -1.337 4.590 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.667 -2.664 3.454 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.585 -4.299 3.895 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.397 -1.759 6.865 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.367 -5.516 5.686 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.112 -2.926 8.644 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.554 -4.765 8.047 1.00 0.00 H new ATOM 65 N GLY A 6 -7.092 0.928 3.322 1.00 0.00 N ATOM 66 CA GLY A 6 -7.551 2.175 2.729 1.00 0.00 C ATOM 67 C GLY A 6 -6.355 3.033 2.319 1.00 0.00 C ATOM 68 O GLY A 6 -6.170 4.130 2.840 1.00 0.00 O ATOM 0 H GLY A 6 -7.140 0.916 4.341 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.173 1.966 1.859 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.171 2.719 3.441 1.00 0.00 H new ATOM 72 N GLY A 7 -5.532 2.524 1.402 1.00 0.00 N ATOM 73 CA GLY A 7 -4.317 3.195 0.965 1.00 0.00 C ATOM 74 C GLY A 7 -3.589 2.404 -0.120 1.00 0.00 C ATOM 75 O GLY A 7 -3.089 2.985 -1.080 1.00 0.00 O ATOM 0 H GLY A 7 -5.695 1.629 0.941 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.566 4.186 0.586 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.653 3.337 1.818 1.00 0.00 H new ATOM 79 N CYS A 8 -3.497 1.081 0.041 1.00 0.00 N ATOM 80 CA CYS A 8 -2.791 0.227 -0.899 1.00 0.00 C ATOM 81 C CYS A 8 -3.402 0.315 -2.297 1.00 0.00 C ATOM 82 O CYS A 8 -4.620 0.287 -2.458 1.00 0.00 O ATOM 83 CB CYS A 8 -2.758 -1.226 -0.418 1.00 0.00 C ATOM 84 SG CYS A 8 -2.144 -2.328 -1.719 1.00 0.00 S ATOM 0 H CYS A 8 -3.911 0.579 0.827 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.764 0.588 -0.954 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.121 -1.307 0.463 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.759 -1.536 -0.117 1.00 0.00 H new ATOM 88 N HIS A 9 -2.529 0.394 -3.301 1.00 0.00 N ATOM 89 CA HIS A 9 -2.836 0.248 -4.707 1.00 0.00 C ATOM 90 C HIS A 9 -1.612 -0.409 -5.331 1.00 0.00 C ATOM 91 O HIS A 9 -0.616 -0.638 -4.644 1.00 0.00 O ATOM 92 CB HIS A 9 -3.108 1.622 -5.337 1.00 0.00 C ATOM 93 CG HIS A 9 -4.576 1.904 -5.490 1.00 0.00 C ATOM 94 ND1 HIS A 9 -5.337 1.494 -6.557 1.00 0.00 N ATOM 95 CD2 HIS A 9 -5.398 2.555 -4.611 1.00 0.00 C ATOM 96 CE1 HIS A 9 -6.596 1.902 -6.334 1.00 0.00 C ATOM 97 NE2 HIS A 9 -6.685 2.559 -5.164 1.00 0.00 N ATOM 0 H HIS A 9 -1.538 0.571 -3.137 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.730 -0.354 -4.869 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.655 2.397 -4.720 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.628 1.672 -6.314 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -5.006 0.975 -7.370 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.108 2.987 -3.664 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.425 1.726 -7.003 1.00 0.00 H new ATOM 104 N GLU A 10 -1.674 -0.650 -6.636 1.00 0.00 N ATOM 105 CA GLU A 10 -0.591 -1.219 -7.424 1.00 0.00 C ATOM 106 C GLU A 10 0.704 -0.413 -7.281 1.00 0.00 C ATOM 107 O GLU A 10 1.799 -0.958 -7.394 1.00 0.00 O ATOM 108 CB GLU A 10 -1.022 -1.351 -8.896 1.00 0.00 C ATOM 109 CG GLU A 10 -1.741 -0.119 -9.482 1.00 0.00 C ATOM 110 CD GLU A 10 -3.257 -0.179 -9.315 1.00 0.00 C ATOM 111 OE1 GLU A 10 -3.716 0.166 -8.203 1.00 0.00 O ATOM 112 OE2 GLU A 10 -3.927 -0.581 -10.287 1.00 0.00 O ATOM 0 H GLU A 10 -2.506 -0.448 -7.190 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.376 -2.216 -7.039 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.138 -1.557 -9.500 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.680 -2.215 -8.989 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.363 0.781 -8.997 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.501 -0.035 -10.542 1.00 0.00 H new ATOM 117 N LEU A 11 0.575 0.888 -7.022 1.00 0.00 N ATOM 118 CA LEU A 11 1.700 1.788 -6.825 1.00 0.00 C ATOM 119 C LEU A 11 2.538 1.367 -5.607 1.00 0.00 C ATOM 120 O LEU A 11 3.751 1.566 -5.586 1.00 0.00 O ATOM 121 CB LEU A 11 1.163 3.224 -6.671 1.00 0.00 C ATOM 122 CG LEU A 11 1.960 4.267 -7.470 1.00 0.00 C ATOM 123 CD1 LEU A 11 1.273 5.632 -7.337 1.00 0.00 C ATOM 124 CD2 LEU A 11 3.413 4.387 -6.998 1.00 0.00 C ATOM 0 H LEU A 11 -0.331 1.349 -6.943 1.00 0.00 H new ATOM 0 HA LEU A 11 2.360 1.743 -7.691 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.122 3.250 -6.992 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.178 3.498 -5.616 1.00 0.00 H new ATOM 0 HG LEU A 11 1.981 3.938 -8.509 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.833 6.378 -7.901 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.258 5.568 -7.728 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.240 5.922 -6.287 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.929 5.137 -7.597 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.432 4.684 -5.949 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.913 3.425 -7.112 1.00 0.00 H new ATOM 135 N CYS A 12 1.890 0.832 -4.566 1.00 0.00 N ATOM 136 CA CYS A 12 2.515 0.633 -3.265 1.00 0.00 C ATOM 137 C CYS A 12 2.987 -0.803 -3.079 1.00 0.00 C ATOM 138 O CYS A 12 2.181 -1.715 -2.931 1.00 0.00 O ATOM 139 CB CYS A 12 1.567 1.041 -2.145 1.00 0.00 C ATOM 140 SG CYS A 12 2.402 1.021 -0.542 1.00 0.00 S ATOM 0 H CYS A 12 0.918 0.527 -4.608 1.00 0.00 H new ATOM 0 HA CYS A 12 3.396 1.273 -3.223 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.176 2.039 -2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.714 0.363 -2.122 1.00 0.00 H new ATOM 144 N TYR A 13 4.306 -0.992 -3.053 1.00 0.00 N ATOM 145 CA TYR A 13 4.967 -2.267 -2.940 1.00 0.00 C ATOM 146 C TYR A 13 4.539 -3.030 -1.682 1.00 0.00 C ATOM 147 O TYR A 13 4.279 -4.227 -1.750 1.00 0.00 O ATOM 148 CB TYR A 13 6.468 -1.962 -2.929 1.00 0.00 C ATOM 149 CG TYR A 13 7.118 -1.857 -4.298 1.00 0.00 C ATOM 150 CD1 TYR A 13 6.858 -0.752 -5.133 1.00 0.00 C ATOM 151 CD2 TYR A 13 8.019 -2.853 -4.723 1.00 0.00 C ATOM 152 CE1 TYR A 13 7.499 -0.646 -6.379 1.00 0.00 C ATOM 153 CE2 TYR A 13 8.665 -2.739 -5.966 1.00 0.00 C ATOM 154 CZ TYR A 13 8.403 -1.635 -6.794 1.00 0.00 C ATOM 155 OH TYR A 13 9.038 -1.511 -7.995 1.00 0.00 O ATOM 0 H TYR A 13 4.964 -0.215 -3.114 1.00 0.00 H new ATOM 0 HA TYR A 13 4.699 -2.918 -3.772 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.628 -1.025 -2.396 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.977 -2.742 -2.362 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.166 0.014 -4.815 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.214 -3.707 -4.091 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.295 0.200 -7.019 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.362 -3.500 -6.284 1.00 0.00 H new ATOM 0 HH TYR A 13 9.631 -2.279 -8.132 1.00 0.00 H new ATOM 164 N CYS A 14 4.524 -2.357 -0.526 1.00 0.00 N ATOM 165 CA CYS A 14 4.350 -3.038 0.755 1.00 0.00 C ATOM 166 C CYS A 14 2.948 -3.628 0.908 1.00 0.00 C ATOM 167 O CYS A 14 2.807 -4.832 1.092 1.00 0.00 O ATOM 168 CB CYS A 14 4.703 -2.113 1.920 1.00 0.00 C ATOM 169 SG CYS A 14 4.505 -2.943 3.515 1.00 0.00 S ATOM 0 H CYS A 14 4.630 -1.345 -0.455 1.00 0.00 H new ATOM 0 HA CYS A 14 5.045 -3.878 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.732 -1.770 1.813 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.067 -1.228 1.888 1.00 0.00 H new ATOM 173 N CYS A 15 1.927 -2.768 0.831 1.00 0.00 N ATOM 174 CA CYS A 15 0.513 -3.130 0.784 1.00 0.00 C ATOM 175 C CYS A 15 0.047 -4.004 1.959 1.00 0.00 C ATOM 176 O CYS A 15 0.096 -5.230 1.896 1.00 0.00 O ATOM 177 CB CYS A 15 0.203 -3.822 -0.539 1.00 0.00 C ATOM 178 SG CYS A 15 -1.564 -4.095 -0.789 1.00 0.00 S ATOM 0 H CYS A 15 2.073 -1.759 0.799 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.043 -2.197 0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.592 -3.219 -1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.722 -4.780 -0.573 1.00 0.00 H new ATOM 182 N ASP A 16 -0.431 -3.376 3.035 1.00 0.00 N ATOM 183 CA ASP A 16 -0.910 -4.083 4.217 1.00 0.00 C ATOM 184 C ASP A 16 -2.034 -5.057 3.854 1.00 0.00 C ATOM 185 O ASP A 16 -2.955 -4.707 3.112 1.00 0.00 O ATOM 186 CB ASP A 16 -1.386 -3.067 5.262 1.00 0.00 C ATOM 187 CG ASP A 16 -1.809 -3.721 6.571 1.00 0.00 C ATOM 188 OD1 ASP A 16 -1.855 -4.970 6.605 1.00 0.00 O ATOM 189 OD2 ASP A 16 -2.079 -2.950 7.515 1.00 0.00 O ATOM 0 H ASP A 16 -0.496 -2.361 3.108 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.091 -4.668 4.636 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.586 -2.354 5.459 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.225 -2.501 4.856 1.00 0.00 H new