USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 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+ -114:sc= 0.777 (180deg=-2.67!) USER MOD Single : A 5 LYS NZ :NH3+ -162:sc= -0.0408 (180deg=-0.459) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -78:sc= 1.24 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.669 2.149 8.814 1.00 0.00 N ATOM 2 CA GLY A 1 6.671 1.205 9.384 1.00 0.00 C ATOM 3 C GLY A 1 7.025 0.147 8.345 1.00 0.00 C ATOM 4 O GLY A 1 8.057 0.236 7.680 1.00 0.00 O ATOM 0 H1 GLY A 1 6.095 3.093 8.720 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.367 1.811 7.878 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.844 2.203 9.446 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.567 1.748 9.685 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.270 0.730 10.279 1.00 0.00 H new ATOM 10 N LEU A 2 6.162 -0.855 8.212 1.00 0.00 N ATOM 11 CA LEU A 2 6.391 -1.929 7.251 1.00 0.00 C ATOM 12 C LEU A 2 6.546 -1.368 5.844 1.00 0.00 C ATOM 13 O LEU A 2 7.527 -1.648 5.155 1.00 0.00 O ATOM 14 CB LEU A 2 5.215 -2.909 7.280 1.00 0.00 C ATOM 15 CG LEU A 2 5.613 -4.223 6.591 1.00 0.00 C ATOM 16 CD1 LEU A 2 6.341 -5.136 7.583 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.354 -4.934 6.086 1.00 0.00 C ATOM 0 H LEU A 2 5.303 -0.946 8.754 1.00 0.00 H new ATOM 0 HA LEU A 2 7.310 -2.447 7.526 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.918 -3.104 8.310 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.353 -2.471 6.777 1.00 0.00 H new ATOM 0 HG LEU A 2 6.275 -3.999 5.754 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.619 -6.065 7.086 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.239 -4.636 7.946 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.684 -5.357 8.424 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.634 -5.867 5.597 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.695 -5.149 6.927 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.835 -4.293 5.374 1.00 0.00 H new ATOM 29 N PHE A 3 5.568 -0.577 5.426 1.00 0.00 N ATOM 30 CA PHE A 3 5.595 0.020 4.095 1.00 0.00 C ATOM 31 C PHE A 3 6.882 0.812 3.888 1.00 0.00 C ATOM 32 O PHE A 3 7.494 0.754 2.823 1.00 0.00 O ATOM 33 CB PHE A 3 4.385 0.940 3.907 1.00 0.00 C ATOM 34 CG PHE A 3 4.101 1.112 2.431 1.00 0.00 C ATOM 35 CD1 PHE A 3 4.961 1.880 1.635 1.00 0.00 C ATOM 36 CD2 PHE A 3 2.977 0.502 1.859 1.00 0.00 C ATOM 37 CE1 PHE A 3 4.696 2.037 0.269 1.00 0.00 C ATOM 38 CE2 PHE A 3 2.714 0.660 0.493 1.00 0.00 C ATOM 39 CZ PHE A 3 3.573 1.428 -0.302 1.00 0.00 C ATOM 0 H PHE A 3 4.750 -0.334 5.984 1.00 0.00 H new ATOM 0 HA PHE A 3 5.555 -0.782 3.358 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.514 0.518 4.408 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.578 1.910 4.366 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.828 2.351 2.075 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.313 -0.090 2.472 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.359 2.629 -0.345 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.848 0.189 0.052 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.369 1.550 -1.355 1.00 0.00 H new ATOM 49 N ASP A 4 7.283 1.550 4.913 1.00 0.00 N ATOM 50 CA ASP A 4 8.497 2.351 4.837 1.00 0.00 C ATOM 51 C ASP A 4 9.702 1.470 4.522 1.00 0.00 C ATOM 52 O ASP A 4 10.739 1.957 4.070 1.00 0.00 O ATOM 53 CB ASP A 4 8.720 3.077 6.164 1.00 0.00 C ATOM 54 CG ASP A 4 7.388 3.577 6.713 1.00 0.00 C ATOM 55 OD1 ASP A 4 6.414 3.535 5.979 1.00 0.00 O ATOM 56 OD2 ASP A 4 7.360 3.993 7.859 1.00 0.00 O ATOM 0 H ASP A 4 6.789 1.611 5.803 1.00 0.00 H new ATOM 0 HA ASP A 4 8.382 3.083 4.037 1.00 0.00 H new ATOM 0 HB2 ASP A 4 9.190 2.405 6.882 1.00 0.00 H new ATOM 0 HB3 ASP A 4 9.401 3.915 6.020 1.00 0.00 H new ATOM 61 N LYS A 5 9.560 0.172 4.768 1.00 0.00 N ATOM 62 CA LYS A 5 10.644 -0.769 4.512 1.00 0.00 C ATOM 63 C LYS A 5 10.828 -0.997 3.015 1.00 0.00 C ATOM 64 O LYS A 5 11.934 -0.869 2.490 1.00 0.00 O ATOM 65 CB LYS A 5 10.352 -2.104 5.203 1.00 0.00 C ATOM 66 CG LYS A 5 11.636 -2.933 5.278 1.00 0.00 C ATOM 67 CD LYS A 5 11.359 -4.239 6.026 1.00 0.00 C ATOM 68 CE LYS A 5 12.672 -4.993 6.243 1.00 0.00 C ATOM 69 NZ LYS A 5 13.325 -5.243 4.927 1.00 0.00 N ATOM 0 H LYS A 5 8.710 -0.250 5.142 1.00 0.00 H new ATOM 0 HA LYS A 5 11.564 -0.344 4.913 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.961 -1.929 6.205 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.586 -2.650 4.653 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.002 -3.147 4.274 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.417 -2.368 5.788 1.00 0.00 H new ATOM 0 HD2 LYS A 5 10.886 -4.028 6.985 1.00 0.00 H new ATOM 0 HD3 LYS A 5 10.663 -4.856 5.457 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.335 -4.413 6.885 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.481 -5.938 6.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.034 -5.997 5.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 12.607 -5.534 4.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 13.790 -4.372 4.599 1.00 0.00 H new ATOM 83 N LEU A 6 9.741 -1.336 2.334 1.00 0.00 N ATOM 84 CA LEU A 6 9.805 -1.581 0.897 1.00 0.00 C ATOM 85 C LEU A 6 10.234 -0.314 0.162 1.00 0.00 C ATOM 86 O LEU A 6 10.820 -0.380 -0.919 1.00 0.00 O ATOM 87 CB LEU A 6 8.440 -2.073 0.379 1.00 0.00 C ATOM 88 CG LEU A 6 7.525 -0.883 0.033 1.00 0.00 C ATOM 89 CD1 LEU A 6 7.747 -0.442 -1.424 1.00 0.00 C ATOM 90 CD2 LEU A 6 6.061 -1.301 0.217 1.00 0.00 C ATOM 0 H LEU A 6 8.815 -1.447 2.746 1.00 0.00 H new ATOM 0 HA LEU A 6 10.547 -2.357 0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.584 -2.696 -0.504 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.963 -2.697 1.135 1.00 0.00 H new ATOM 0 HG LEU A 6 7.763 -0.050 0.695 1.00 0.00 H new ATOM 0 HD11 LEU A 6 7.093 0.400 -1.653 1.00 0.00 H new ATOM 0 HD12 LEU A 6 8.786 -0.142 -1.559 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.519 -1.271 -2.094 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.410 -0.462 -0.027 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.836 -2.139 -0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.895 -1.600 1.252 1.00 0.00 H new ATOM 102 N LYS A 7 9.946 0.838 0.759 1.00 0.00 N ATOM 103 CA LYS A 7 10.314 2.111 0.154 1.00 0.00 C ATOM 104 C LYS A 7 11.833 2.251 0.106 1.00 0.00 C ATOM 105 O LYS A 7 12.382 2.851 -0.817 1.00 0.00 O ATOM 106 CB LYS A 7 9.711 3.268 0.960 1.00 0.00 C ATOM 107 CG LYS A 7 8.277 3.536 0.492 1.00 0.00 C ATOM 108 CD LYS A 7 7.696 4.716 1.278 1.00 0.00 C ATOM 109 CE LYS A 7 6.336 5.110 0.696 1.00 0.00 C ATOM 110 NZ LYS A 7 6.003 6.503 1.111 1.00 0.00 N ATOM 0 H LYS A 7 9.463 0.916 1.654 1.00 0.00 H new ATOM 0 HA LYS A 7 9.923 2.142 -0.863 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.717 3.025 2.022 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.318 4.165 0.835 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.266 3.756 -0.576 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.662 2.648 0.641 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.588 4.446 2.329 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.379 5.564 1.236 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.359 5.039 -0.391 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.566 4.421 1.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.079 6.771 0.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.964 6.556 2.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.733 7.154 0.758 1.00 0.00 H new ATOM 124 N SER A 8 12.504 1.690 1.107 1.00 0.00 N ATOM 125 CA SER A 8 13.959 1.755 1.168 1.00 0.00 C ATOM 126 C SER A 8 14.574 1.102 -0.066 1.00 0.00 C ATOM 127 O SER A 8 15.661 1.479 -0.503 1.00 0.00 O ATOM 128 CB SER A 8 14.461 1.046 2.426 1.00 0.00 C ATOM 129 OG SER A 8 14.470 -0.357 2.201 1.00 0.00 O ATOM 0 H SER A 8 12.067 1.189 1.881 1.00 0.00 H new ATOM 0 HA SER A 8 14.257 2.803 1.199 1.00 0.00 H new ATOM 0 HB2 SER A 8 15.464 1.392 2.677 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.819 1.286 3.274 1.00 0.00 H new ATOM 0 HG SER A 8 13.558 -0.707 2.280 1.00 0.00 H new ATOM 135 N LEU A 9 13.870 0.122 -0.623 1.00 0.00 N ATOM 136 CA LEU A 9 14.354 -0.576 -1.808 1.00 0.00 C ATOM 137 C LEU A 9 14.205 0.305 -3.044 1.00 0.00 C ATOM 138 O LEU A 9 15.049 0.282 -3.940 1.00 0.00 O ATOM 139 CB LEU A 9 13.567 -1.874 -2.006 1.00 0.00 C ATOM 140 CG LEU A 9 14.281 -2.763 -3.034 1.00 0.00 C ATOM 141 CD1 LEU A 9 15.296 -3.662 -2.324 1.00 0.00 C ATOM 142 CD2 LEU A 9 13.252 -3.637 -3.757 1.00 0.00 C ATOM 0 H LEU A 9 12.968 -0.205 -0.276 1.00 0.00 H new ATOM 0 HA LEU A 9 15.409 -0.809 -1.666 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.474 -2.402 -1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.556 -1.649 -2.346 1.00 0.00 H new ATOM 0 HG LEU A 9 14.798 -2.131 -3.756 1.00 0.00 H new ATOM 0 HD11 LEU A 9 15.800 -4.291 -3.057 1.00 0.00 H new ATOM 0 HD12 LEU A 9 16.032 -3.044 -1.809 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.780 -4.292 -1.599 1.00 0.00 H new ATOM 0 HD21 LEU A 9 13.759 -4.268 -4.487 1.00 0.00 H new ATOM 0 HD22 LEU A 9 12.734 -4.265 -3.032 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.529 -3.001 -4.268 1.00 0.00 H new ATOM 154 N VAL A 10 13.128 1.080 -3.083 1.00 0.00 N ATOM 155 CA VAL A 10 12.878 1.968 -4.213 1.00 0.00 C ATOM 156 C VAL A 10 13.865 3.130 -4.206 1.00 0.00 C ATOM 157 O VAL A 10 14.139 3.732 -5.244 1.00 0.00 O ATOM 158 CB VAL A 10 11.449 2.510 -4.146 1.00 0.00 C ATOM 159 CG1 VAL A 10 11.113 3.231 -5.453 1.00 0.00 C ATOM 160 CG2 VAL A 10 10.472 1.350 -3.940 1.00 0.00 C ATOM 0 H VAL A 10 12.418 1.112 -2.351 1.00 0.00 H new ATOM 0 HA VAL A 10 13.007 1.400 -5.134 1.00 0.00 H new ATOM 0 HB VAL A 10 11.366 3.209 -3.314 1.00 0.00 H new ATOM 0 HG11 VAL A 10 10.095 3.617 -5.404 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.808 4.058 -5.601 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.197 2.533 -6.286 1.00 0.00 H new ATOM 0 HG21 VAL A 10 9.454 1.736 -3.892 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.556 0.651 -4.772 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.709 0.836 -3.009 1.00 0.00 H new ATOM 170 N SER A 11 14.397 3.439 -3.027 1.00 0.00 N ATOM 171 CA SER A 11 15.355 4.531 -2.893 1.00 0.00 C ATOM 172 C SER A 11 16.746 4.078 -3.325 1.00 0.00 C ATOM 173 O SER A 11 17.528 4.865 -3.858 1.00 0.00 O ATOM 174 CB SER A 11 15.399 5.010 -1.442 1.00 0.00 C ATOM 175 OG SER A 11 16.625 5.691 -1.209 1.00 0.00 O ATOM 0 H SER A 11 14.183 2.952 -2.157 1.00 0.00 H new ATOM 0 HA SER A 11 15.037 5.351 -3.536 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.558 5.673 -1.240 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.306 4.162 -0.764 1.00 0.00 H new ATOM 0 HG SER A 11 16.656 6.001 -0.280 1.00 0.00 H new ATOM 181 N ASP A 12 17.046 2.806 -3.089 1.00 0.00 N ATOM 182 CA ASP A 12 18.345 2.256 -3.456 1.00 0.00 C ATOM 183 C ASP A 12 18.615 2.462 -4.943 1.00 0.00 C ATOM 184 O ASP A 12 19.646 3.015 -5.326 1.00 0.00 O ATOM 185 CB ASP A 12 18.392 0.763 -3.129 1.00 0.00 C ATOM 186 CG ASP A 12 18.435 0.562 -1.617 1.00 0.00 C ATOM 187 OD1 ASP A 12 18.012 1.460 -0.908 1.00 0.00 O ATOM 188 OD2 ASP A 12 18.890 -0.487 -1.191 1.00 0.00 O ATOM 0 H ASP A 12 16.412 2.140 -2.648 1.00 0.00 H new ATOM 0 HA ASP A 12 19.113 2.777 -2.884 1.00 0.00 H new ATOM 0 HB2 ASP A 12 17.518 0.263 -3.546 1.00 0.00 H new ATOM 0 HB3 ASP A 12 19.269 0.309 -3.590 1.00 0.00 H new ATOM 193 N PHE A 13 17.680 2.014 -5.778 1.00 0.00 N ATOM 194 CA PHE A 13 17.815 2.148 -7.217 1.00 0.00 C ATOM 195 C PHE A 13 16.886 3.241 -7.742 1.00 0.00 C ATOM 196 O PHE A 13 17.124 3.804 -8.811 1.00 0.00 O ATOM 197 CB PHE A 13 17.493 0.796 -7.868 1.00 0.00 C ATOM 198 CG PHE A 13 16.266 0.932 -8.728 1.00 0.00 C ATOM 199 CD1 PHE A 13 16.356 1.501 -10.001 1.00 0.00 C ATOM 200 CD2 PHE A 13 15.030 0.505 -8.233 1.00 0.00 C ATOM 201 CE1 PHE A 13 15.206 1.640 -10.782 1.00 0.00 C ATOM 202 CE2 PHE A 13 13.881 0.648 -9.009 1.00 0.00 C ATOM 203 CZ PHE A 13 13.968 1.214 -10.283 1.00 0.00 C ATOM 0 H PHE A 13 16.821 1.555 -5.477 1.00 0.00 H new ATOM 0 HA PHE A 13 18.836 2.437 -7.467 1.00 0.00 H new ATOM 0 HB2 PHE A 13 18.337 0.460 -8.471 1.00 0.00 H new ATOM 0 HB3 PHE A 13 17.330 0.040 -7.100 1.00 0.00 H new ATOM 0 HD1 PHE A 13 17.312 1.832 -10.380 1.00 0.00 H new ATOM 0 HD2 PHE A 13 14.966 0.064 -7.249 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.271 2.075 -11.768 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.925 0.322 -8.626 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.078 1.324 -10.885 1.00 0.00 H new HETATM 213 N NH2 A 14 15.833 3.576 -7.047 1.00 0.00 N TER 216 NH2 A 14