USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 hydrogens (27 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -6:sc= 0.891 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -3.04! C(o=-3!,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 -5.664 3.100 2.273 1.00 0.00 N ATOM 2 CA GLY A 2 -5.713 4.136 3.314 1.00 0.00 C ATOM 3 C GLY A 2 -4.274 4.308 3.837 1.00 0.00 C ATOM 4 O GLY A 2 -3.559 5.207 3.438 1.00 0.00 O ATOM 0 HA2 GLY A 2 -6.092 5.074 2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.385 3.843 4.120 1.00 0.00 H new ATOM 8 N LYS A 3 -3.848 3.431 4.711 1.00 0.00 N ATOM 9 CA LYS A 3 -2.452 3.491 5.269 1.00 0.00 C ATOM 10 C LYS A 3 -1.655 2.279 4.799 1.00 0.00 C ATOM 11 O LYS A 3 -0.443 2.242 4.861 1.00 0.00 O ATOM 12 CB LYS A 3 -2.548 3.438 6.780 1.00 0.00 C ATOM 13 CG LYS A 3 -3.035 4.790 7.314 1.00 0.00 C ATOM 14 CD LYS A 3 -2.317 5.133 8.624 1.00 0.00 C ATOM 15 CE LYS A 3 -1.241 6.184 8.353 1.00 0.00 C ATOM 16 NZ LYS A 3 -1.843 7.543 8.457 1.00 0.00 N ATOM 0 H LYS A 3 -4.414 2.662 5.070 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.960 4.404 4.935 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.235 2.648 7.083 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.575 3.196 7.208 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.849 5.569 6.575 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.112 4.757 7.479 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.032 5.509 9.356 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.866 4.237 9.050 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.426 6.079 9.069 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.815 6.037 7.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.113 8.261 8.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.607 7.639 7.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.230 7.679 9.413 1.00 0.00 H new ATOM 30 N VAL A 4 -2.342 1.315 4.298 1.00 0.00 N ATOM 31 CA VAL A 4 -1.752 0.106 3.765 1.00 0.00 C ATOM 32 C VAL A 4 -1.536 0.463 2.338 1.00 0.00 C ATOM 33 O VAL A 4 -0.916 -0.195 1.569 1.00 0.00 O ATOM 34 CB VAL A 4 -2.908 -0.835 3.875 1.00 0.00 C ATOM 35 CG1 VAL A 4 -4.114 -0.004 3.403 1.00 0.00 C ATOM 36 CG2 VAL A 4 -2.727 -2.054 2.991 1.00 0.00 C ATOM 0 H VAL A 4 -3.360 1.331 4.239 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.842 -0.286 4.220 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.023 -1.220 4.888 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.016 -0.614 3.448 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.231 0.866 4.049 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.950 0.325 2.377 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.588 -2.713 3.100 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.639 -1.740 1.951 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.823 -2.587 3.286 1.00 0.00 H new ATOM 46 N LEU A 5 -2.189 1.538 2.064 1.00 0.00 N ATOM 47 CA LEU A 5 -2.333 2.170 0.839 1.00 0.00 C ATOM 48 C LEU A 5 -0.988 2.390 0.211 1.00 0.00 C ATOM 49 O LEU A 5 -0.880 2.924 -0.876 1.00 0.00 O ATOM 50 CB LEU A 5 -3.004 3.427 1.197 1.00 0.00 C ATOM 51 CG LEU A 5 -3.035 4.375 0.006 1.00 0.00 C ATOM 52 CD1 LEU A 5 -4.273 5.269 0.097 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.774 5.241 0.007 1.00 0.00 C ATOM 0 H LEU A 5 -2.688 2.040 2.798 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.899 1.601 0.101 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.021 3.221 1.531 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.484 3.899 2.031 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.074 3.797 -0.917 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.295 5.948 -0.756 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.170 4.650 0.091 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.237 5.847 1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.798 5.919 -0.846 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.731 5.820 0.930 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.894 4.602 -0.062 1.00 0.00 H new ATOM 65 N SER A 6 0.055 1.993 0.899 1.00 0.00 N ATOM 66 CA SER A 6 1.392 2.206 0.327 1.00 0.00 C ATOM 67 C SER A 6 2.240 0.924 0.098 1.00 0.00 C ATOM 68 O SER A 6 3.365 1.002 -0.353 1.00 0.00 O ATOM 69 CB SER A 6 2.124 3.234 1.191 1.00 0.00 C ATOM 70 OG SER A 6 3.461 3.384 0.730 1.00 0.00 O ATOM 0 H SER A 6 0.027 1.541 1.813 1.00 0.00 H new ATOM 0 HA SER A 6 1.248 2.580 -0.687 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.606 4.192 1.151 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.122 2.914 2.233 1.00 0.00 H new ATOM 0 HG SER A 6 3.642 2.722 0.031 1.00 0.00 H new ATOM 76 N LYS A 7 1.722 -0.230 0.377 1.00 0.00 N ATOM 77 CA LYS A 7 2.456 -1.501 0.167 1.00 0.00 C ATOM 78 C LYS A 7 1.759 -2.291 -0.965 1.00 0.00 C ATOM 79 O LYS A 7 2.377 -2.790 -1.885 1.00 0.00 O ATOM 80 CB LYS A 7 2.331 -2.259 1.473 1.00 0.00 C ATOM 81 CG LYS A 7 1.026 -1.819 2.116 1.00 0.00 C ATOM 82 CD LYS A 7 0.841 -2.554 3.438 1.00 0.00 C ATOM 83 CE LYS A 7 1.869 -2.046 4.453 1.00 0.00 C ATOM 84 NZ LYS A 7 1.388 -2.331 5.834 1.00 0.00 N ATOM 0 H LYS A 7 0.783 -0.350 0.757 1.00 0.00 H new ATOM 0 HA LYS A 7 3.499 -1.345 -0.108 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.331 -3.335 1.297 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.176 -2.043 2.127 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.035 -0.742 2.284 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.190 -2.030 1.449 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.169 -2.395 3.816 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.960 -3.627 3.289 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.831 -2.530 4.285 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.024 -0.975 4.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.086 -1.986 6.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.479 -1.850 5.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.262 -3.356 5.953 1.00 0.00 H new ATOM 98 N ILE A 8 0.456 -2.394 -0.859 1.00 0.00 N ATOM 99 CA ILE A 8 -0.396 -3.125 -1.843 1.00 0.00 C ATOM 100 C ILE A 8 -0.383 -2.427 -3.237 1.00 0.00 C ATOM 101 O ILE A 8 -1.058 -2.803 -4.173 1.00 0.00 O ATOM 102 CB ILE A 8 -1.782 -3.359 -1.196 1.00 0.00 C ATOM 103 CG1 ILE A 8 -2.972 -2.947 -2.059 1.00 0.00 C ATOM 104 CG2 ILE A 8 -1.866 -2.723 0.166 1.00 0.00 C ATOM 105 CD1 ILE A 8 -3.294 -1.513 -1.758 1.00 0.00 C ATOM 0 H ILE A 8 -0.073 -1.979 -0.092 1.00 0.00 H new ATOM 0 HA ILE A 8 0.002 -4.113 -2.073 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.860 -4.442 -1.095 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.736 -3.070 -3.116 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.832 -3.582 -1.849 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.852 -2.906 0.593 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.104 -3.153 0.816 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.703 -1.649 0.077 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.143 -1.196 -2.364 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.544 -1.410 -0.702 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.430 -0.890 -1.989 1.00 0.00 H new ATOM 117 N PHE A 9 0.443 -1.427 -3.349 1.00 0.00 N ATOM 118 CA PHE A 9 0.641 -0.615 -4.614 1.00 0.00 C ATOM 119 C PHE A 9 1.990 -1.007 -5.189 1.00 0.00 C ATOM 120 O PHE A 9 2.427 -0.518 -6.212 1.00 0.00 O ATOM 121 CB PHE A 9 0.631 0.886 -4.219 1.00 0.00 C ATOM 122 CG PHE A 9 -0.146 0.879 -2.957 1.00 0.00 C ATOM 123 CD1 PHE A 9 0.397 0.259 -1.843 1.00 0.00 C ATOM 124 CD2 PHE A 9 -1.488 1.262 -2.949 1.00 0.00 C ATOM 125 CE1 PHE A 9 -0.375 -0.002 -0.801 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.233 1.042 -1.847 1.00 0.00 C ATOM 127 CZ PHE A 9 -1.660 0.367 -0.782 1.00 0.00 C ATOM 0 H PHE A 9 1.029 -1.111 -2.576 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.140 -0.795 -5.352 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.639 1.274 -4.073 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.159 1.504 -4.983 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.443 -0.009 -1.826 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.926 1.731 -3.818 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.040 -0.522 0.049 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.256 1.385 -1.796 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.264 0.134 0.082 1.00 0.00 H new ATOM 137 N GLY A 10 2.645 -1.904 -4.514 1.00 0.00 N ATOM 138 CA GLY A 10 3.980 -2.375 -4.976 1.00 0.00 C ATOM 139 C GLY A 10 4.057 -3.896 -4.830 1.00 0.00 C ATOM 140 O GLY A 10 4.679 -4.575 -5.622 1.00 0.00 O ATOM 0 H GLY A 10 2.311 -2.337 -3.653 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.140 -2.089 -6.016 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.768 -1.901 -4.391 1.00 0.00 H new ATOM 144 N ASN A 11 3.426 -4.437 -3.822 1.00 0.00 N ATOM 145 CA ASN A 11 3.459 -5.914 -3.623 1.00 0.00 C ATOM 146 C ASN A 11 2.875 -6.604 -4.857 1.00 0.00 C ATOM 147 O ASN A 11 3.238 -7.715 -5.191 1.00 0.00 O ATOM 148 CB ASN A 11 2.625 -6.280 -2.394 1.00 0.00 C ATOM 149 CG ASN A 11 3.371 -5.867 -1.125 1.00 0.00 C ATOM 150 OD1 ASN A 11 3.998 -6.685 -0.481 1.00 0.00 O ATOM 151 ND2 ASN A 11 3.327 -4.624 -0.732 1.00 0.00 N ATOM 0 H ASN A 11 2.889 -3.918 -3.127 1.00 0.00 H new ATOM 0 HA ASN A 11 4.489 -6.240 -3.475 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.657 -5.781 -2.437 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.430 -7.352 -2.381 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.819 -4.339 0.115 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.801 -3.937 -1.272 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 -6.272 3.239 1.125 1.00 0.00 C HETATM 160 O1 MYR A 1 -6.915 4.227 0.832 1.00 0.00 O HETATM 161 C2 MYR A 1 -5.930 2.137 0.124 1.00 0.00 C HETATM 162 C3 MYR A 1 -5.946 0.803 0.864 1.00 0.00 C HETATM 163 C4 MYR A 1 -4.931 -0.187 0.254 1.00 0.00 C HETATM 164 C5 MYR A 1 -5.661 -1.548 0.111 1.00 0.00 C HETATM 165 C6 MYR A 1 -6.897 -1.380 -0.785 1.00 0.00 C HETATM 166 C7 MYR A 1 -7.021 -2.558 -1.753 1.00 0.00 C HETATM 167 C8 MYR A 1 -8.149 -2.270 -2.752 1.00 0.00 C HETATM 168 C9 MYR A 1 -7.588 -2.188 -4.174 1.00 0.00 C HETATM 169 C10 MYR A 1 -6.657 -0.977 -4.299 1.00 0.00 C HETATM 170 C11 MYR A 1 -5.621 -1.236 -5.394 1.00 0.00 C HETATM 171 C12 MYR A 1 -4.387 -1.901 -4.780 1.00 0.00 C HETATM 172 C13 MYR A 1 -3.810 -2.922 -5.768 1.00 0.00 C HETATM 173 C14 MYR A 1 -4.574 -4.252 -5.669 1.00 0.00 C HETATM 0 H143 MYR A 1 -4.486 -4.648 -4.657 1.00 0.00 H new HETATM 0 H142 MYR A 1 -5.625 -4.086 -5.903 1.00 0.00 H new HETATM 0 H141 MYR A 1 -4.153 -4.967 -6.376 1.00 0.00 H new HETATM 0 H132 MYR A 1 -3.875 -2.532 -6.784 1.00 0.00 H new HETATM 0 H131 MYR A 1 -2.753 -3.085 -5.557 1.00 0.00 H new HETATM 0 H122 MYR A 1 -3.637 -1.148 -4.540 1.00 0.00 H new HETATM 0 H121 MYR A 1 -4.654 -2.394 -3.845 1.00 0.00 H new HETATM 0 H112 MYR A 1 -6.046 -1.876 -6.167 1.00 0.00 H new HETATM 0 H111 MYR A 1 -5.341 -0.298 -5.874 1.00 0.00 H new HETATM 0 H102 MYR A 1 -7.235 -0.084 -4.536 1.00 0.00 H new HETATM 0 H101 MYR A 1 -6.157 -0.790 -3.348 1.00 0.00 H new HETATM 0 H92 MYR A 1 -7.044 -3.102 -4.413 1.00 0.00 H new HETATM 0 H91 MYR A 1 -8.404 -2.106 -4.892 1.00 0.00 H new HETATM 0 H82 MYR A 1 -8.904 -3.055 -2.696 1.00 0.00 H new HETATM 0 H81 MYR A 1 -8.643 -1.333 -2.494 1.00 0.00 H new HETATM 0 H72 MYR A 1 -6.080 -2.711 -2.282 1.00 0.00 H new HETATM 0 H71 MYR A 1 -7.230 -3.476 -1.204 1.00 0.00 H new HETATM 0 H62 MYR A 1 -7.794 -1.312 -0.169 1.00 0.00 H new HETATM 0 H61 MYR A 1 -6.824 -0.448 -1.345 1.00 0.00 H new HETATM 0 H52 MYR A 1 -4.987 -2.290 -0.318 1.00 0.00 H new HETATM 0 H51 MYR A 1 -5.959 -1.917 1.092 1.00 0.00 H new HETATM 0 H42 MYR A 1 -4.581 0.167 -0.715 1.00 0.00 H new HETATM 0 H41 MYR A 1 -4.054 -0.284 0.894 1.00 0.00 H new HETATM 0 H32 MYR A 1 -5.712 0.965 1.916 1.00 0.00 H new HETATM 0 H31 MYR A 1 -6.947 0.373 0.822 1.00 0.00 H new HETATM 0 H22 MYR A 1 -6.651 2.128 -0.693 1.00 0.00 H new HETATM 0 H21 MYR A 1 -4.950 2.315 -0.318 1.00 0.00 H new