USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 91 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 5 THR OG1 : rot -31:sc= 0.541 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N PRO A 2 -7.981 -0.795 -2.245 1.00 0.00 N ATOM 32 CA PRO A 2 -7.239 -0.009 -3.280 1.00 0.00 C ATOM 33 C PRO A 2 -5.953 0.747 -2.783 1.00 0.00 C ATOM 34 O PRO A 2 -4.982 0.881 -3.529 1.00 0.00 O ATOM 35 CB PRO A 2 -8.354 0.926 -3.792 1.00 0.00 C ATOM 36 CG PRO A 2 -9.223 1.203 -2.566 1.00 0.00 C ATOM 37 CD PRO A 2 -9.226 -0.122 -1.802 1.00 0.00 C ATOM 0 HA PRO A 2 -6.787 -0.643 -4.043 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.941 1.848 -4.201 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.931 0.455 -4.588 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.812 2.011 -1.961 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.232 1.500 -2.852 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.231 0.039 -0.724 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.108 -0.717 -2.039 1.00 0.00 H new ATOM 45 N LEU A 3 -5.934 1.182 -1.508 1.00 0.00 N ATOM 46 CA LEU A 3 -4.748 1.795 -0.842 1.00 0.00 C ATOM 47 C LEU A 3 -3.695 0.757 -0.291 1.00 0.00 C ATOM 48 O LEU A 3 -3.069 0.975 0.752 1.00 0.00 O ATOM 49 CB LEU A 3 -5.268 2.778 0.261 1.00 0.00 C ATOM 50 CG LEU A 3 -6.286 3.874 -0.188 1.00 0.00 C ATOM 51 CD1 LEU A 3 -7.746 3.482 0.136 1.00 0.00 C ATOM 52 CD2 LEU A 3 -5.990 5.263 0.404 1.00 0.00 C ATOM 0 H LEU A 3 -6.748 1.121 -0.896 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.179 2.341 -1.594 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.733 2.187 1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.406 3.277 0.703 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.163 3.938 -1.269 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.417 4.275 -0.194 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.997 2.555 -0.380 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.854 3.339 1.211 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.735 5.975 0.051 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.026 5.210 1.492 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.999 5.589 0.089 1.00 0.00 H new ATOM 64 N ASP A 4 -3.429 -0.325 -1.048 1.00 0.00 N ATOM 65 CA ASP A 4 -2.282 -1.255 -0.806 1.00 0.00 C ATOM 66 C ASP A 4 -0.874 -0.710 -1.277 1.00 0.00 C ATOM 67 O ASP A 4 0.169 -1.183 -0.829 1.00 0.00 O ATOM 68 CB ASP A 4 -2.685 -2.614 -1.457 1.00 0.00 C ATOM 69 CG ASP A 4 -2.151 -3.849 -0.724 1.00 0.00 C ATOM 70 OD1 ASP A 4 -2.962 -4.577 -0.110 1.00 0.00 O ATOM 71 OD2 ASP A 4 -0.926 -4.092 -0.731 1.00 0.00 O ATOM 0 H ASP A 4 -4.000 -0.590 -1.851 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.118 -1.371 0.265 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.772 -2.674 -1.500 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.324 -2.632 -2.485 1.00 0.00 H new ATOM 76 N THR A 5 -0.856 0.319 -2.145 1.00 0.00 N ATOM 77 CA THR A 5 0.362 1.056 -2.605 1.00 0.00 C ATOM 78 C THR A 5 0.595 2.499 -2.007 1.00 0.00 C ATOM 79 O THR A 5 1.546 3.188 -2.382 1.00 0.00 O ATOM 80 CB THR A 5 0.346 0.991 -4.167 1.00 0.00 C ATOM 81 OG1 THR A 5 1.510 1.610 -4.708 1.00 0.00 O ATOM 82 CG2 THR A 5 -0.881 1.626 -4.857 1.00 0.00 C ATOM 0 H THR A 5 -1.711 0.681 -2.566 1.00 0.00 H new ATOM 0 HA THR A 5 1.244 0.562 -2.197 1.00 0.00 H new ATOM 0 HB THR A 5 0.307 -0.078 -4.375 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.796 2.339 -4.119 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.785 1.523 -5.938 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.788 1.121 -4.524 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.938 2.683 -4.597 1.00 0.00 H new ATOM 90 N VAL A 6 -0.228 2.942 -1.043 1.00 0.00 N ATOM 91 CA VAL A 6 -0.080 4.256 -0.337 1.00 0.00 C ATOM 92 C VAL A 6 0.677 4.090 1.021 1.00 0.00 C ATOM 93 O VAL A 6 1.708 4.730 1.240 1.00 0.00 O ATOM 94 CB VAL A 6 -1.498 4.947 -0.280 1.00 0.00 C ATOM 95 CG1 VAL A 6 -1.780 5.849 0.947 1.00 0.00 C ATOM 96 CG2 VAL A 6 -1.755 5.774 -1.559 1.00 0.00 C ATOM 0 H VAL A 6 -1.030 2.402 -0.717 1.00 0.00 H new ATOM 0 HA VAL A 6 0.566 4.943 -0.883 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.181 4.102 -0.191 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.785 6.265 0.870 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.701 5.258 1.859 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.053 6.661 0.977 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.738 6.242 -1.499 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.991 6.546 -1.653 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.718 5.119 -2.429 1.00 0.00 H new ATOM 106 N GLN A 7 0.159 3.246 1.927 1.00 0.00 N ATOM 107 CA GLN A 7 0.845 2.904 3.205 1.00 0.00 C ATOM 108 C GLN A 7 2.121 2.007 3.094 1.00 0.00 C ATOM 109 O GLN A 7 3.002 2.088 3.954 1.00 0.00 O ATOM 110 CB GLN A 7 -0.231 2.285 4.150 1.00 0.00 C ATOM 111 CG GLN A 7 -0.747 3.287 5.208 1.00 0.00 C ATOM 112 CD GLN A 7 -1.716 2.678 6.226 1.00 0.00 C ATOM 113 OE1 GLN A 7 -1.459 1.653 6.848 1.00 0.00 O ATOM 114 NE2 GLN A 7 -2.846 3.299 6.457 1.00 0.00 N ATOM 0 H GLN A 7 -0.740 2.779 1.806 1.00 0.00 H new ATOM 0 HA GLN A 7 1.261 3.828 3.607 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.071 1.929 3.553 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.192 1.416 4.655 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.106 3.708 5.741 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.244 4.113 4.699 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.072 4.153 5.947 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.499 2.929 7.147 1.00 0.00 H new ATOM 123 N ARG A 8 2.198 1.132 2.080 1.00 0.00 N ATOM 124 CA ARG A 8 3.298 0.152 1.915 1.00 0.00 C ATOM 125 C ARG A 8 3.346 -0.329 0.423 1.00 0.00 C ATOM 126 O ARG A 8 2.865 -1.431 0.137 1.00 0.00 O ATOM 127 CB ARG A 8 3.158 -1.006 2.946 1.00 0.00 C ATOM 128 CG ARG A 8 1.818 -1.792 2.893 1.00 0.00 C ATOM 129 CD ARG A 8 2.004 -3.305 2.681 1.00 0.00 C ATOM 130 NE ARG A 8 0.699 -4.015 2.776 1.00 0.00 N ATOM 131 CZ ARG A 8 0.037 -4.249 3.912 1.00 0.00 C ATOM 132 NH1 ARG A 8 -1.100 -4.870 3.845 1.00 0.00 N ATOM 133 NH2 ARG A 8 0.473 -3.867 5.090 1.00 0.00 N ATOM 0 H ARG A 8 1.496 1.079 1.342 1.00 0.00 H new ATOM 0 HA ARG A 8 4.259 0.619 2.128 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.977 -1.708 2.791 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.277 -0.593 3.948 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.272 -1.627 3.822 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.203 -1.393 2.087 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.453 -3.488 1.705 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.693 -3.700 3.427 1.00 0.00 H new ATOM 0 HE ARG A 8 0.279 -4.348 1.908 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.467 -5.166 2.941 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.627 -5.062 4.697 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.358 -3.365 5.168 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.073 -4.072 5.927 1.00 0.00 H new ATOM 147 N PRO A 9 3.915 0.408 -0.573 1.00 0.00 N ATOM 148 CA PRO A 9 4.030 -0.108 -1.964 1.00 0.00 C ATOM 149 C PRO A 9 4.999 -1.315 -2.123 1.00 0.00 C ATOM 150 O PRO A 9 5.665 -1.761 -1.180 1.00 0.00 O ATOM 151 CB PRO A 9 4.448 1.179 -2.708 1.00 0.00 C ATOM 152 CG PRO A 9 5.273 1.965 -1.688 1.00 0.00 C ATOM 153 CD PRO A 9 4.528 1.738 -0.374 1.00 0.00 C ATOM 0 HA PRO A 9 3.119 -0.560 -2.356 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.033 0.950 -3.599 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.578 1.747 -3.036 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.299 1.601 -1.636 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.323 3.024 -1.943 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.204 1.749 0.481 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.777 2.508 -0.196 1.00 0.00 H new ATOM 161 N LYS A 10 5.144 -1.801 -3.364 1.00 0.00 N ATOM 162 CA LYS A 10 6.227 -2.775 -3.701 1.00 0.00 C ATOM 163 C LYS A 10 7.667 -2.142 -3.850 1.00 0.00 C ATOM 164 O LYS A 10 8.463 -2.542 -4.702 1.00 0.00 O ATOM 165 CB LYS A 10 5.761 -3.601 -4.929 1.00 0.00 C ATOM 166 CG LYS A 10 4.497 -4.479 -4.711 1.00 0.00 C ATOM 167 CD LYS A 10 4.513 -5.796 -5.521 1.00 0.00 C ATOM 168 CE LYS A 10 3.173 -6.148 -6.206 1.00 0.00 C ATOM 169 NZ LYS A 10 2.768 -7.543 -5.890 1.00 0.00 N ATOM 0 H LYS A 10 4.543 -1.549 -4.149 1.00 0.00 H new ATOM 0 HA LYS A 10 6.373 -3.443 -2.852 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.566 -2.914 -5.753 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.581 -4.248 -5.241 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.407 -4.715 -3.651 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.613 -3.904 -4.986 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.289 -5.728 -6.284 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.791 -6.613 -4.855 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.398 -5.456 -5.876 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.269 -6.028 -7.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.866 -7.758 -6.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.499 -8.201 -6.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.655 -7.647 -4.861 1.00 0.00 H new ATOM 183 N GLY A 11 8.008 -1.207 -2.947 1.00 0.00 N ATOM 184 CA GLY A 11 9.397 -0.731 -2.699 1.00 0.00 C ATOM 185 C GLY A 11 9.845 -0.655 -1.211 1.00 0.00 C ATOM 186 O GLY A 11 10.803 0.058 -0.914 1.00 0.00 O ATOM 0 H GLY A 11 7.319 -0.746 -2.353 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.084 -1.390 -3.230 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.502 0.261 -3.139 1.00 0.00 H new ATOM 190 N TYR A 12 9.178 -1.382 -0.295 1.00 0.00 N ATOM 191 CA TYR A 12 9.510 -1.425 1.155 1.00 0.00 C ATOM 192 C TYR A 12 9.696 -2.910 1.602 1.00 0.00 C ATOM 193 O TYR A 12 10.811 -3.384 1.800 1.00 0.00 O ATOM 194 CB TYR A 12 8.428 -0.630 1.963 1.00 0.00 C ATOM 195 CG TYR A 12 8.892 0.742 2.473 1.00 0.00 C ATOM 196 CD1 TYR A 12 9.482 0.843 3.736 1.00 0.00 C ATOM 197 CD2 TYR A 12 8.723 1.889 1.694 1.00 0.00 C ATOM 198 CE1 TYR A 12 9.900 2.084 4.217 1.00 0.00 C ATOM 199 CE2 TYR A 12 9.142 3.131 2.180 1.00 0.00 C ATOM 200 CZ TYR A 12 9.728 3.221 3.439 1.00 0.00 C ATOM 201 OH TYR A 12 10.131 4.439 3.921 1.00 0.00 O ATOM 0 H TYR A 12 8.379 -1.968 -0.538 1.00 0.00 H new ATOM 0 HA TYR A 12 10.459 -0.930 1.361 1.00 0.00 H new ATOM 0 HB2 TYR A 12 7.551 -0.491 1.331 1.00 0.00 H new ATOM 0 HB3 TYR A 12 8.114 -1.233 2.815 1.00 0.00 H new ATOM 0 HD1 TYR A 12 9.615 -0.042 4.341 1.00 0.00 H new ATOM 0 HD2 TYR A 12 8.269 1.816 0.717 1.00 0.00 H new ATOM 0 HE1 TYR A 12 10.357 2.160 5.193 1.00 0.00 H new ATOM 0 HE2 TYR A 12 9.011 4.019 1.579 1.00 0.00 H new ATOM 0 HH TYR A 12 9.942 5.133 3.255 1.00 0.00 H new