USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 115 hydrogens (2 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 GLY N :NH3+ 170:sc= 0 (180deg=-0.101) USER MOD Single : A 7 LYS NZ :NH3+ -98:sc= -0.431 (180deg=-1.89!) USER MOD Single : A 8 LYS NZ :NH3+ 157:sc= -0.0706 (180deg=-0.512) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.833 5.568 4.777 1.00 0.00 N ATOM 2 CA GLY A 1 3.474 4.588 5.701 1.00 0.00 C ATOM 3 C GLY A 1 3.528 3.218 5.033 1.00 0.00 C ATOM 4 O GLY A 1 3.267 2.197 5.668 1.00 0.00 O ATOM 0 H1 GLY A 1 2.642 6.453 5.288 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.470 5.760 3.978 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.939 5.175 4.420 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.480 4.919 5.958 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.911 4.528 6.632 1.00 0.00 H new ATOM 10 N LEU A 2 3.868 3.203 3.747 1.00 0.00 N ATOM 11 CA LEU A 2 3.952 1.951 3.000 1.00 0.00 C ATOM 12 C LEU A 2 5.093 2.007 1.997 1.00 0.00 C ATOM 13 O LEU A 2 6.055 1.251 2.101 1.00 0.00 O ATOM 14 CB LEU A 2 2.628 1.689 2.269 1.00 0.00 C ATOM 15 CG LEU A 2 2.412 0.180 2.071 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.654 -0.447 1.430 1.00 0.00 C ATOM 17 CD2 LEU A 2 2.136 -0.494 3.423 1.00 0.00 C ATOM 0 H LEU A 2 4.088 4.037 3.203 1.00 0.00 H new ATOM 0 HA LEU A 2 4.142 1.139 3.701 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.801 2.109 2.841 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.634 2.192 1.302 1.00 0.00 H new ATOM 0 HG LEU A 2 1.555 0.032 1.415 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.492 -1.516 1.293 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.838 0.019 0.462 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.516 -0.290 2.078 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.984 -1.563 3.272 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.986 -0.338 4.087 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.242 -0.060 3.870 1.00 0.00 H new ATOM 29 N PHE A 3 4.987 2.900 1.024 1.00 0.00 N ATOM 30 CA PHE A 3 6.037 3.016 0.022 1.00 0.00 C ATOM 31 C PHE A 3 7.394 3.085 0.716 1.00 0.00 C ATOM 32 O PHE A 3 8.375 2.516 0.246 1.00 0.00 O ATOM 33 CB PHE A 3 5.824 4.257 -0.858 1.00 0.00 C ATOM 34 CG PHE A 3 6.147 3.917 -2.300 1.00 0.00 C ATOM 35 CD1 PHE A 3 7.478 3.760 -2.707 1.00 0.00 C ATOM 36 CD2 PHE A 3 5.113 3.755 -3.230 1.00 0.00 C ATOM 37 CE1 PHE A 3 7.773 3.443 -4.038 1.00 0.00 C ATOM 38 CE2 PHE A 3 5.408 3.438 -4.561 1.00 0.00 C ATOM 39 CZ PHE A 3 6.738 3.282 -4.965 1.00 0.00 C ATOM 0 H PHE A 3 4.203 3.542 0.907 1.00 0.00 H new ATOM 0 HA PHE A 3 6.003 2.139 -0.625 1.00 0.00 H new ATOM 0 HB2 PHE A 3 4.793 4.601 -0.777 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.460 5.073 -0.514 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.278 3.884 -1.992 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.086 3.875 -2.920 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.800 3.323 -4.349 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.608 3.314 -5.276 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.966 3.037 -5.992 1.00 0.00 H new ATOM 49 N ASP A 4 7.438 3.769 1.853 1.00 0.00 N ATOM 50 CA ASP A 4 8.679 3.881 2.608 1.00 0.00 C ATOM 51 C ASP A 4 9.335 2.512 2.721 1.00 0.00 C ATOM 52 O ASP A 4 10.542 2.370 2.528 1.00 0.00 O ATOM 53 CB ASP A 4 8.396 4.438 4.005 1.00 0.00 C ATOM 54 CG ASP A 4 7.604 5.737 3.897 1.00 0.00 C ATOM 55 OD1 ASP A 4 8.136 6.689 3.350 1.00 0.00 O ATOM 56 OD2 ASP A 4 6.476 5.761 4.363 1.00 0.00 O ATOM 0 H ASP A 4 6.639 4.249 2.268 1.00 0.00 H new ATOM 0 HA ASP A 4 9.352 4.562 2.087 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.836 3.708 4.590 1.00 0.00 H new ATOM 0 HB3 ASP A 4 9.334 4.617 4.531 1.00 0.00 H new ATOM 61 N ILE A 5 8.525 1.503 3.019 1.00 0.00 N ATOM 62 CA ILE A 5 9.013 0.154 3.137 1.00 0.00 C ATOM 63 C ILE A 5 9.602 -0.307 1.804 1.00 0.00 C ATOM 64 O ILE A 5 10.652 -0.946 1.763 1.00 0.00 O ATOM 65 CB ILE A 5 7.851 -0.729 3.561 1.00 0.00 C ATOM 66 CG1 ILE A 5 7.479 -0.382 5.001 1.00 0.00 C ATOM 67 CG2 ILE A 5 8.261 -2.187 3.471 1.00 0.00 C ATOM 68 CD1 ILE A 5 6.149 -1.034 5.350 1.00 0.00 C ATOM 0 H ILE A 5 7.523 1.605 3.182 1.00 0.00 H new ATOM 0 HA ILE A 5 9.806 0.094 3.882 1.00 0.00 H new ATOM 0 HB ILE A 5 6.995 -0.564 2.907 1.00 0.00 H new ATOM 0 HG12 ILE A 5 8.256 -0.728 5.683 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.409 0.699 5.120 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.427 -2.819 3.775 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.540 -2.424 2.444 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.111 -2.367 4.129 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.882 -0.788 6.378 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.376 -0.666 4.676 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.236 -2.116 5.247 1.00 0.00 H new ATOM 80 N ILE A 6 8.923 0.052 0.719 1.00 0.00 N ATOM 81 CA ILE A 6 9.361 -0.282 -0.620 1.00 0.00 C ATOM 82 C ILE A 6 10.678 0.416 -0.924 1.00 0.00 C ATOM 83 O ILE A 6 11.491 -0.063 -1.713 1.00 0.00 O ATOM 84 CB ILE A 6 8.277 0.185 -1.580 1.00 0.00 C ATOM 85 CG1 ILE A 6 7.204 -0.896 -1.688 1.00 0.00 C ATOM 86 CG2 ILE A 6 8.865 0.485 -2.950 1.00 0.00 C ATOM 87 CD1 ILE A 6 5.900 -0.263 -2.156 1.00 0.00 C ATOM 0 H ILE A 6 8.053 0.583 0.750 1.00 0.00 H new ATOM 0 HA ILE A 6 9.522 -1.355 -0.721 1.00 0.00 H new ATOM 0 HB ILE A 6 7.832 1.103 -1.197 1.00 0.00 H new ATOM 0 HG12 ILE A 6 7.519 -1.669 -2.389 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.061 -1.381 -0.722 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.073 0.817 -3.621 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.617 1.269 -2.860 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.327 -0.416 -3.353 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.130 -1.031 -2.235 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.585 0.494 -1.438 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.050 0.201 -3.131 1.00 0.00 H new ATOM 99 N LYS A 7 10.875 1.548 -0.270 1.00 0.00 N ATOM 100 CA LYS A 7 12.094 2.320 -0.439 1.00 0.00 C ATOM 101 C LYS A 7 13.200 1.663 0.360 1.00 0.00 C ATOM 102 O LYS A 7 14.371 1.715 -0.013 1.00 0.00 O ATOM 103 CB LYS A 7 11.883 3.758 0.046 1.00 0.00 C ATOM 104 CG LYS A 7 10.682 4.376 -0.673 1.00 0.00 C ATOM 105 CD LYS A 7 11.109 4.945 -2.035 1.00 0.00 C ATOM 106 CE LYS A 7 11.712 6.346 -1.868 1.00 0.00 C ATOM 107 NZ LYS A 7 13.194 6.238 -1.756 1.00 0.00 N ATOM 0 H LYS A 7 10.205 1.953 0.384 1.00 0.00 H new ATOM 0 HA LYS A 7 12.365 2.349 -1.494 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.718 3.768 1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 7 12.777 4.351 -0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.907 3.623 -0.813 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.251 5.167 -0.060 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.839 4.282 -2.500 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.249 4.990 -2.703 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.445 6.972 -2.719 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.303 6.826 -0.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 13.469 6.267 -0.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 13.509 5.340 -2.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 13.639 7.031 -2.261 1.00 0.00 H new ATOM 121 N LYS A 8 12.810 1.013 1.451 1.00 0.00 N ATOM 122 CA LYS A 8 13.776 0.314 2.278 1.00 0.00 C ATOM 123 C LYS A 8 14.152 -0.975 1.577 1.00 0.00 C ATOM 124 O LYS A 8 15.299 -1.418 1.631 1.00 0.00 O ATOM 125 CB LYS A 8 13.194 0.020 3.669 1.00 0.00 C ATOM 126 CG LYS A 8 13.585 1.133 4.650 1.00 0.00 C ATOM 127 CD LYS A 8 12.841 2.421 4.292 1.00 0.00 C ATOM 128 CE LYS A 8 13.418 3.584 5.101 1.00 0.00 C ATOM 129 NZ LYS A 8 14.791 3.893 4.612 1.00 0.00 N ATOM 0 H LYS A 8 11.845 0.958 1.777 1.00 0.00 H new ATOM 0 HA LYS A 8 14.660 0.936 2.419 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.108 -0.057 3.609 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.562 -0.940 4.030 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.343 0.834 5.670 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.661 1.301 4.614 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.935 2.624 3.225 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.777 2.310 4.502 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.779 4.462 5.004 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.446 3.326 6.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.033 4.875 4.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.472 3.247 5.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.827 3.773 3.580 1.00 0.00 H new ATOM 143 N ILE A 9 13.182 -1.546 0.878 1.00 0.00 N ATOM 144 CA ILE A 9 13.411 -2.743 0.124 1.00 0.00 C ATOM 145 C ILE A 9 14.454 -2.451 -0.931 1.00 0.00 C ATOM 146 O ILE A 9 15.199 -3.327 -1.370 1.00 0.00 O ATOM 147 CB ILE A 9 12.101 -3.119 -0.525 1.00 0.00 C ATOM 148 CG1 ILE A 9 11.202 -3.756 0.524 1.00 0.00 C ATOM 149 CG2 ILE A 9 12.356 -4.089 -1.658 1.00 0.00 C ATOM 150 CD1 ILE A 9 9.795 -3.904 -0.036 1.00 0.00 C ATOM 0 H ILE A 9 12.228 -1.188 0.825 1.00 0.00 H new ATOM 0 HA ILE A 9 13.765 -3.559 0.754 1.00 0.00 H new ATOM 0 HB ILE A 9 11.614 -2.232 -0.930 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.595 -4.731 0.811 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.184 -3.142 1.424 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.409 -4.359 -2.125 1.00 0.00 H new ATOM 0 HG22 ILE A 9 13.006 -3.621 -2.398 1.00 0.00 H new ATOM 0 HG23 ILE A 9 12.837 -4.986 -1.268 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.151 -4.360 0.715 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.404 -2.922 -0.301 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.821 -4.536 -0.924 1.00 0.00 H new ATOM 162 N ALA A 10 14.486 -1.190 -1.318 1.00 0.00 N ATOM 163 CA ALA A 10 15.428 -0.722 -2.319 1.00 0.00 C ATOM 164 C ALA A 10 16.806 -0.561 -1.697 1.00 0.00 C ATOM 165 O ALA A 10 17.821 -0.865 -2.323 1.00 0.00 O ATOM 166 CB ALA A 10 14.951 0.608 -2.891 1.00 0.00 C ATOM 0 H ALA A 10 13.867 -0.467 -0.952 1.00 0.00 H new ATOM 0 HA ALA A 10 15.490 -1.453 -3.125 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.660 0.956 -3.642 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.971 0.476 -3.351 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.880 1.344 -2.090 1.00 0.00 H new ATOM 172 N GLU A 11 16.830 -0.101 -0.452 1.00 0.00 N ATOM 173 CA GLU A 11 18.086 0.072 0.258 1.00 0.00 C ATOM 174 C GLU A 11 18.615 -1.292 0.678 1.00 0.00 C ATOM 175 O GLU A 11 19.791 -1.447 1.007 1.00 0.00 O ATOM 176 CB GLU A 11 17.871 0.948 1.493 1.00 0.00 C ATOM 177 CG GLU A 11 17.473 2.359 1.054 1.00 0.00 C ATOM 178 CD GLU A 11 18.679 3.077 0.457 1.00 0.00 C ATOM 179 OE1 GLU A 11 19.503 3.547 1.224 1.00 0.00 O ATOM 180 OE2 GLU A 11 18.760 3.147 -0.759 1.00 0.00 O ATOM 0 H GLU A 11 16.000 0.157 0.081 1.00 0.00 H new ATOM 0 HA GLU A 11 18.809 0.559 -0.396 1.00 0.00 H new ATOM 0 HB2 GLU A 11 17.093 0.519 2.125 1.00 0.00 H new ATOM 0 HB3 GLU A 11 18.783 0.985 2.089 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.669 2.307 0.319 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.090 2.920 1.907 1.00 0.00 H new ATOM 187 N SER A 12 17.726 -2.282 0.651 1.00 0.00 N ATOM 188 CA SER A 12 18.093 -3.643 1.017 1.00 0.00 C ATOM 189 C SER A 12 18.895 -4.291 -0.105 1.00 0.00 C ATOM 190 O SER A 12 19.777 -5.112 0.146 1.00 0.00 O ATOM 191 CB SER A 12 16.834 -4.466 1.296 1.00 0.00 C ATOM 192 OG SER A 12 17.181 -5.607 2.070 1.00 0.00 O ATOM 0 H SER A 12 16.750 -2.166 0.380 1.00 0.00 H new ATOM 0 HA SER A 12 18.706 -3.611 1.917 1.00 0.00 H new ATOM 0 HB2 SER A 12 16.100 -3.861 1.828 1.00 0.00 H new ATOM 0 HB3 SER A 12 16.372 -4.775 0.358 1.00 0.00 H new ATOM 0 HG SER A 12 16.376 -6.136 2.252 1.00 0.00 H new ATOM 198 N PHE A 13 18.594 -3.905 -1.345 1.00 0.00 N ATOM 199 CA PHE A 13 19.308 -4.448 -2.495 1.00 0.00 C ATOM 200 C PHE A 13 19.768 -3.329 -3.418 1.00 0.00 C ATOM 201 O PHE A 13 20.149 -3.577 -4.563 1.00 0.00 O ATOM 202 CB PHE A 13 18.432 -5.447 -3.268 1.00 0.00 C ATOM 203 CG PHE A 13 17.077 -4.859 -3.638 1.00 0.00 C ATOM 204 CD1 PHE A 13 16.982 -3.704 -4.435 1.00 0.00 C ATOM 205 CD2 PHE A 13 15.902 -5.505 -3.219 1.00 0.00 C ATOM 206 CE1 PHE A 13 15.728 -3.209 -4.808 1.00 0.00 C ATOM 207 CE2 PHE A 13 14.652 -5.001 -3.588 1.00 0.00 C ATOM 208 CZ PHE A 13 14.564 -3.856 -4.385 1.00 0.00 C ATOM 0 H PHE A 13 17.869 -3.226 -1.575 1.00 0.00 H new ATOM 0 HA PHE A 13 20.185 -4.978 -2.123 1.00 0.00 H new ATOM 0 HB2 PHE A 13 18.951 -5.757 -4.175 1.00 0.00 H new ATOM 0 HB3 PHE A 13 18.285 -6.342 -2.663 1.00 0.00 H new ATOM 0 HD1 PHE A 13 17.879 -3.198 -4.760 1.00 0.00 H new ATOM 0 HD2 PHE A 13 15.965 -6.394 -2.610 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.659 -2.325 -5.424 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.752 -5.497 -3.257 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.597 -3.472 -4.674 1.00 0.00 H new HETATM 218 N NH2 A 14 19.754 -2.099 -2.985 1.00 0.00 N TER 221 NH2 A 14