USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (10 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 NoAdj-H: A 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAB H : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 36:sc= 0.262 USER MOD Single : A 13 THR OG1 : rot 88:sc= 0.583 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -3.923 -7.431 -8.277 1.00 0.00 C HETATM 2 O ACE A 1 -2.863 -7.249 -8.881 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.391 -8.844 -7.946 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.487 -8.952 -6.866 1.00 0.00 H new HETATM 0 H2 ACE A 1 -5.357 -9.027 -8.416 1.00 0.00 H new HETATM 0 H3 ACE A 1 -3.664 -9.565 -8.319 1.00 0.00 H new ATOM 7 N ILE A 2 -4.731 -6.444 -7.865 1.00 0.00 N ATOM 8 CA ILE A 2 -4.433 -4.998 -8.099 1.00 0.00 C ATOM 9 C ILE A 2 -3.628 -4.488 -6.865 1.00 0.00 C ATOM 10 O ILE A 2 -4.190 -4.284 -5.783 1.00 0.00 O ATOM 11 CB ILE A 2 -5.724 -4.146 -8.398 1.00 0.00 C ATOM 12 CG1 ILE A 2 -6.667 -4.712 -9.505 1.00 0.00 C ATOM 13 CG2 ILE A 2 -5.397 -2.660 -8.703 1.00 0.00 C ATOM 14 CD1 ILE A 2 -6.062 -4.907 -10.909 1.00 0.00 C ATOM 0 H ILE A 2 -5.604 -6.608 -7.364 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.834 -4.880 -9.002 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.280 -4.217 -7.463 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.049 -5.674 -9.165 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.523 -4.043 -9.595 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.321 -2.118 -8.902 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.893 -2.215 -7.845 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.747 -2.602 -9.576 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.822 -5.305 -11.581 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.708 -3.949 -11.289 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.227 -5.605 -10.852 1.00 0.00 H new ATOM 26 N TRP A 3 -2.312 -4.273 -7.053 1.00 0.00 N ATOM 27 CA TRP A 3 -1.412 -3.793 -5.967 1.00 0.00 C ATOM 28 C TRP A 3 -1.442 -2.243 -5.864 1.00 0.00 C ATOM 29 O TRP A 3 -0.944 -1.539 -6.748 1.00 0.00 O ATOM 30 CB TRP A 3 0.047 -4.303 -6.150 1.00 0.00 C ATOM 31 CG TRP A 3 0.253 -5.786 -5.815 1.00 0.00 C ATOM 32 CD1 TRP A 3 0.061 -6.875 -6.692 1.00 0.00 C ATOM 33 CD2 TRP A 3 0.688 -6.341 -4.623 1.00 0.00 C ATOM 34 NE1 TRP A 3 0.371 -8.103 -6.076 1.00 0.00 N ATOM 35 CE2 TRP A 3 0.770 -7.746 -4.797 1.00 0.00 C ATOM 36 CE3 TRP A 3 1.027 -5.751 -3.376 1.00 0.00 C ATOM 37 CZ2 TRP A 3 1.212 -8.569 -3.734 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.453 -6.585 -2.342 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.550 -7.971 -2.519 1.00 0.00 C ATOM 0 H TRP A 3 -1.840 -4.422 -7.945 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.788 -4.209 -5.033 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.351 -4.132 -7.183 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.708 -3.707 -5.521 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.282 -6.778 -7.712 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.315 -9.039 -6.478 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.957 -4.683 -3.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.286 -9.639 -3.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.713 -6.154 -1.387 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.892 -8.588 -1.701 1.00 0.00 H new ATOM 50 N GLY A 4 -2.030 -1.730 -4.767 1.00 0.00 N ATOM 51 CA GLY A 4 -2.116 -0.273 -4.509 1.00 0.00 C ATOM 52 C GLY A 4 -0.912 0.191 -3.670 1.00 0.00 C ATOM 53 O GLY A 4 -0.993 0.213 -2.438 1.00 0.00 O ATOM 0 H GLY A 4 -2.456 -2.304 -4.039 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.141 0.270 -5.454 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.044 -0.043 -3.985 1.00 0.00 H new HETATM 57 N DAB A 5 0.187 0.554 -4.358 1.00 0.00 N HETATM 58 CA DAB A 5 1.446 0.997 -3.701 1.00 0.00 C HETATM 59 C DAB A 5 1.693 2.509 -3.941 1.00 0.00 C HETATM 60 O DAB A 5 1.780 2.965 -5.087 1.00 0.00 O HETATM 61 CB DAB A 5 2.641 0.126 -4.201 1.00 0.00 C HETATM 62 CG DAB A 5 3.782 -0.084 -3.170 1.00 0.00 C HETATM 63 ND DAB A 5 3.392 -0.897 -1.992 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.623 -0.566 -3.668 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.131 0.890 -2.826 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.259 -0.850 -4.500 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.060 0.591 -5.093 1.00 0.00 H new HETATM 0 HA DAB A 5 1.354 0.857 -2.624 1.00 0.00 H new ATOM 71 N SER A 6 1.811 3.273 -2.843 1.00 0.00 N ATOM 72 CA SER A 6 2.059 4.741 -2.893 1.00 0.00 C ATOM 73 C SER A 6 2.768 5.192 -1.580 1.00 0.00 C ATOM 74 O SER A 6 2.138 5.744 -0.671 1.00 0.00 O ATOM 75 CB SER A 6 0.764 5.534 -3.221 1.00 0.00 C ATOM 76 OG SER A 6 -0.276 5.312 -2.271 1.00 0.00 O ATOM 0 H SER A 6 1.739 2.902 -1.896 1.00 0.00 H new ATOM 0 HA SER A 6 2.735 4.971 -3.717 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.995 6.599 -3.258 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.411 5.250 -4.212 1.00 0.00 H new ATOM 0 HG SER A 6 -1.066 5.835 -2.523 1.00 0.00 H new ATOM 82 N GLY A 7 4.090 4.948 -1.487 1.00 0.00 N ATOM 83 CA GLY A 7 4.893 5.319 -0.300 1.00 0.00 C ATOM 84 C GLY A 7 6.040 4.318 -0.089 1.00 0.00 C ATOM 85 O GLY A 7 7.077 4.423 -0.750 1.00 0.00 O ATOM 0 H GLY A 7 4.629 4.493 -2.224 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.298 6.323 -0.427 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.256 5.342 0.584 1.00 0.00 H new ATOM 89 N LYS A 8 5.853 3.363 0.841 1.00 0.00 N ATOM 90 CA LYS A 8 6.874 2.324 1.151 1.00 0.00 C ATOM 91 C LYS A 8 6.171 1.046 1.703 1.00 0.00 C ATOM 92 O LYS A 8 6.058 0.057 0.973 1.00 0.00 O ATOM 93 CB LYS A 8 8.013 2.890 2.056 1.00 0.00 C ATOM 94 CG LYS A 8 9.215 1.934 2.256 1.00 0.00 C ATOM 95 CD LYS A 8 10.336 2.481 3.164 1.00 0.00 C ATOM 96 CE LYS A 8 9.979 2.510 4.664 1.00 0.00 C ATOM 97 NZ LYS A 8 11.117 2.998 5.471 1.00 0.00 N ATOM 0 H LYS A 8 5.002 3.283 1.398 1.00 0.00 H new ATOM 0 HA LYS A 8 7.386 2.021 0.238 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.375 3.821 1.621 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.595 3.136 3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.850 0.998 2.678 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.640 1.699 1.280 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.229 1.871 3.027 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.587 3.492 2.843 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.114 3.153 4.823 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.697 1.510 4.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.851 3.008 6.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.934 2.369 5.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.368 3.961 5.170 1.00 0.00 H new ATOM 111 N LEU A 9 5.698 1.062 2.968 1.00 0.00 N ATOM 112 CA LEU A 9 5.030 -0.111 3.607 1.00 0.00 C ATOM 113 C LEU A 9 3.533 -0.364 3.229 1.00 0.00 C ATOM 114 O LEU A 9 3.079 -1.498 3.413 1.00 0.00 O ATOM 115 CB LEU A 9 5.211 -0.049 5.156 1.00 0.00 C ATOM 116 CG LEU A 9 6.661 0.001 5.725 1.00 0.00 C ATOM 117 CD1 LEU A 9 6.638 0.212 7.251 1.00 0.00 C ATOM 118 CD2 LEU A 9 7.492 -1.252 5.385 1.00 0.00 C ATOM 0 H LEU A 9 5.764 1.877 3.577 1.00 0.00 H new ATOM 0 HA LEU A 9 5.543 -0.976 3.186 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.680 0.831 5.519 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.715 -0.920 5.585 1.00 0.00 H new ATOM 0 HG LEU A 9 7.147 0.848 5.241 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.660 0.244 7.629 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.136 1.152 7.481 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.102 -0.611 7.724 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.491 -1.153 5.810 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.006 -2.135 5.801 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.568 -1.356 4.303 1.00 0.00 H new ATOM 130 N ILE A 10 2.764 0.626 2.714 1.00 0.00 N ATOM 131 CA ILE A 10 1.334 0.435 2.334 1.00 0.00 C ATOM 132 C ILE A 10 1.284 -0.140 0.883 1.00 0.00 C ATOM 133 O ILE A 10 1.527 0.572 -0.096 1.00 0.00 O ATOM 134 CB ILE A 10 0.461 1.719 2.586 1.00 0.00 C ATOM 135 CG1 ILE A 10 0.798 2.979 1.726 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.393 2.090 4.088 1.00 0.00 C ATOM 137 CD1 ILE A 10 -0.172 3.205 0.555 1.00 0.00 C ATOM 0 H ILE A 10 3.109 1.572 2.550 1.00 0.00 H new ATOM 0 HA ILE A 10 0.861 -0.298 2.988 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.523 1.408 2.235 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.789 3.859 2.369 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.810 2.880 1.334 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.220 2.982 4.215 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.048 1.265 4.647 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.399 2.285 4.461 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.125 4.097 0.004 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.147 2.342 -0.110 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.183 3.336 0.940 1.00 0.00 H new ATOM 149 N ASP A 11 1.021 -1.453 0.775 1.00 0.00 N ATOM 150 CA ASP A 11 0.947 -2.184 -0.517 1.00 0.00 C ATOM 151 C ASP A 11 -0.211 -3.222 -0.389 1.00 0.00 C ATOM 152 O ASP A 11 0.019 -4.383 -0.030 1.00 0.00 O ATOM 153 CB ASP A 11 2.349 -2.804 -0.857 1.00 0.00 C ATOM 154 CG ASP A 11 3.052 -2.194 -2.083 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.241 -2.880 -3.091 1.00 0.00 O ATOM 0 H ASP A 11 0.851 -2.049 1.585 1.00 0.00 H new ATOM 0 HA ASP A 11 0.717 -1.532 -1.360 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.000 -2.689 0.010 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.225 -3.874 -1.023 1.00 0.00 H new ATOM 160 N THR A 12 -1.464 -2.805 -0.679 1.00 0.00 N ATOM 161 CA THR A 12 -2.660 -3.692 -0.584 1.00 0.00 C ATOM 162 C THR A 12 -2.799 -4.571 -1.861 1.00 0.00 C ATOM 163 O THR A 12 -3.046 -4.050 -2.952 1.00 0.00 O ATOM 164 CB THR A 12 -3.963 -2.871 -0.328 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.180 -1.903 -1.355 1.00 0.00 O ATOM 166 CG2 THR A 12 -4.013 -2.151 1.031 1.00 0.00 C ATOM 0 H THR A 12 -1.680 -1.856 -0.983 1.00 0.00 H new ATOM 0 HA THR A 12 -2.515 -4.352 0.271 1.00 0.00 H new ATOM 0 HB THR A 12 -4.752 -3.623 -0.328 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.886 -2.268 -2.216 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.953 -1.607 1.120 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.940 -2.884 1.834 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.181 -1.451 1.103 1.00 0.00 H new ATOM 174 N THR A 13 -2.671 -5.902 -1.703 1.00 0.00 N ATOM 175 CA THR A 13 -2.770 -6.879 -2.830 1.00 0.00 C ATOM 176 C THR A 13 -4.119 -6.956 -3.622 1.00 0.00 C ATOM 177 O THR A 13 -4.079 -7.199 -4.830 1.00 0.00 O ATOM 178 CB THR A 13 -2.259 -8.275 -2.356 1.00 0.00 C ATOM 179 OG1 THR A 13 -2.062 -9.124 -3.484 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.145 -9.034 -1.348 1.00 0.00 C ATOM 0 H THR A 13 -2.497 -6.340 -0.798 1.00 0.00 H new ATOM 0 HA THR A 13 -2.116 -6.473 -3.602 1.00 0.00 H new ATOM 0 HB THR A 13 -1.337 -8.042 -1.823 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.154 -9.001 -3.831 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.679 -9.988 -1.100 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.258 -8.438 -0.442 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.126 -9.213 -1.789 1.00 0.00 H new ATOM 188 N ALA A 14 -5.284 -6.769 -2.969 1.00 0.00 N ATOM 189 CA ALA A 14 -6.606 -6.823 -3.639 1.00 0.00 C ATOM 190 C ALA A 14 -6.950 -5.502 -4.369 1.00 0.00 C ATOM 191 O ALA A 14 -6.837 -4.384 -3.864 1.00 0.00 O ATOM 192 CB ALA A 14 -7.674 -7.158 -2.583 1.00 0.00 C ATOM 193 OXT ALA A 14 -7.403 -5.723 -5.646 1.00 0.00 O ATOM 0 H ALA A 14 -5.339 -6.577 -1.969 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.577 -7.597 -4.406 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.654 -7.202 -3.058 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.447 -8.123 -2.129 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.678 -6.387 -1.813 1.00 0.00 H new TER 200 ALA A 14