USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 105 hydrogens (3 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 1 GLY H1 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 166:sc= -0.485 (180deg=-0.595) USER MOD Set 1.2: A 14 ASN : amide:sc= -0.172 K(o=-0.66,f=-7.3!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0.0157 K(o=0.016,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.500 -2.081 0.388 1.00 0.00 N ATOM 2 CA GLY A 1 -6.631 -3.150 0.773 1.00 0.00 C ATOM 3 C GLY A 1 -5.319 -3.123 0.037 1.00 0.00 C ATOM 4 O GLY A 1 -4.494 -4.032 0.203 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.461 -2.273 0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.443 -3.092 1.845 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.128 -4.102 0.587 1.00 0.00 H new ATOM 8 N LYS A 2 -5.118 -2.118 -0.795 1.00 0.00 N ATOM 9 CA LYS A 2 -3.882 -1.995 -1.534 1.00 0.00 C ATOM 10 C LYS A 2 -2.795 -1.511 -0.584 1.00 0.00 C ATOM 11 O LYS A 2 -2.864 -0.404 -0.071 1.00 0.00 O ATOM 12 CB LYS A 2 -4.043 -1.034 -2.726 1.00 0.00 C ATOM 13 CG LYS A 2 -2.829 -0.948 -3.655 1.00 0.00 C ATOM 14 CD LYS A 2 -2.560 -2.281 -4.338 1.00 0.00 C ATOM 15 CE LYS A 2 -1.319 -2.231 -5.220 1.00 0.00 C ATOM 16 NZ LYS A 2 -1.020 -3.554 -5.811 1.00 0.00 N ATOM 0 H LYS A 2 -5.796 -1.377 -0.974 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.603 -2.966 -1.943 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.908 -1.346 -3.311 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.260 -0.037 -2.343 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.999 -0.179 -4.408 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.951 -0.646 -3.083 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.437 -3.057 -3.582 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.423 -2.559 -4.943 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.466 -1.501 -6.016 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.466 -1.893 -4.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.169 -3.484 -6.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.856 -4.245 -5.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.824 -3.864 -6.393 1.00 0.00 H new ATOM 30 N ALA A 3 -1.838 -2.360 -0.329 1.00 0.00 N ATOM 31 CA ALA A 3 -0.763 -2.096 0.598 1.00 0.00 C ATOM 32 C ALA A 3 0.550 -2.524 0.061 1.00 0.00 C ATOM 33 O ALA A 3 0.688 -3.623 -0.473 1.00 0.00 O ATOM 34 CB ALA A 3 -1.031 -2.771 1.944 1.00 0.00 C ATOM 0 H ALA A 3 -1.779 -3.278 -0.769 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.723 -1.017 0.745 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.209 -2.559 2.627 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.960 -2.387 2.365 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.115 -3.848 1.800 1.00 0.00 H new ATOM 39 N LEU A 4 1.506 -1.671 0.186 1.00 0.00 N ATOM 40 CA LEU A 4 2.835 -1.976 -0.232 1.00 0.00 C ATOM 41 C LEU A 4 3.669 -2.265 0.983 1.00 0.00 C ATOM 42 O LEU A 4 3.602 -1.534 1.967 1.00 0.00 O ATOM 43 CB LEU A 4 3.460 -0.808 -1.011 1.00 0.00 C ATOM 44 CG LEU A 4 2.737 -0.361 -2.283 1.00 0.00 C ATOM 45 CD1 LEU A 4 3.502 0.763 -2.962 1.00 0.00 C ATOM 46 CD2 LEU A 4 2.545 -1.527 -3.239 1.00 0.00 C ATOM 0 H LEU A 4 1.391 -0.738 0.582 1.00 0.00 H new ATOM 0 HA LEU A 4 2.802 -2.843 -0.892 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.529 0.049 -0.341 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.479 -1.086 -1.279 1.00 0.00 H new ATOM 0 HG LEU A 4 1.752 0.010 -2.000 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.974 1.069 -3.865 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.581 1.612 -2.283 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.501 0.416 -3.226 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.029 -1.182 -4.135 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.517 -1.935 -3.515 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.951 -2.301 -2.754 1.00 0.00 H new ATOM 58 N PHE A 5 4.394 -3.353 0.950 1.00 0.00 N ATOM 59 CA PHE A 5 5.339 -3.652 2.004 1.00 0.00 C ATOM 60 C PHE A 5 6.656 -3.022 1.576 1.00 0.00 C ATOM 61 O PHE A 5 7.545 -2.715 2.386 1.00 0.00 O ATOM 62 CB PHE A 5 5.487 -5.175 2.177 1.00 0.00 C ATOM 63 CG PHE A 5 6.301 -5.595 3.379 1.00 0.00 C ATOM 64 CD1 PHE A 5 7.666 -5.828 3.277 1.00 0.00 C ATOM 65 CD2 PHE A 5 5.693 -5.759 4.613 1.00 0.00 C ATOM 66 CE1 PHE A 5 8.400 -6.212 4.378 1.00 0.00 C ATOM 67 CE2 PHE A 5 6.425 -6.145 5.717 1.00 0.00 C ATOM 68 CZ PHE A 5 7.779 -6.370 5.600 1.00 0.00 C ATOM 0 H PHE A 5 4.351 -4.049 0.206 1.00 0.00 H new ATOM 0 HA PHE A 5 5.009 -3.258 2.965 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.494 -5.617 2.255 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.949 -5.586 1.280 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.158 -5.707 2.323 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.632 -5.582 4.712 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.461 -6.389 4.285 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.937 -6.271 6.672 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.354 -6.670 6.464 1.00 0.00 H new ATOM 78 N SER A 6 6.747 -2.824 0.280 1.00 0.00 N ATOM 79 CA SER A 6 7.853 -2.192 -0.350 1.00 0.00 C ATOM 80 C SER A 6 7.769 -0.696 -0.109 1.00 0.00 C ATOM 81 O SER A 6 6.681 -0.168 0.095 1.00 0.00 O ATOM 82 CB SER A 6 7.776 -2.481 -1.837 1.00 0.00 C ATOM 83 OG SER A 6 7.665 -3.882 -2.058 1.00 0.00 O ATOM 0 H SER A 6 6.021 -3.114 -0.375 1.00 0.00 H new ATOM 0 HA SER A 6 8.795 -2.565 0.053 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.918 -1.967 -2.271 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.665 -2.095 -2.337 1.00 0.00 H new ATOM 0 HG SER A 6 7.614 -4.058 -3.021 1.00 0.00 H new ATOM 89 N ASN A 7 8.894 -0.026 -0.119 1.00 0.00 N ATOM 90 CA ASN A 7 8.907 1.406 0.094 1.00 0.00 C ATOM 91 C ASN A 7 8.404 2.141 -1.155 1.00 0.00 C ATOM 92 O ASN A 7 8.760 1.774 -2.282 1.00 0.00 O ATOM 93 CB ASN A 7 10.311 1.932 0.489 1.00 0.00 C ATOM 94 CG ASN A 7 11.375 1.792 -0.604 1.00 0.00 C ATOM 95 OD1 ASN A 7 11.372 0.847 -1.403 1.00 0.00 O ATOM 96 ND2 ASN A 7 12.276 2.734 -0.660 1.00 0.00 N ATOM 0 H ASN A 7 9.812 -0.444 -0.272 1.00 0.00 H new ATOM 0 HA ASN A 7 8.235 1.608 0.928 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.227 2.984 0.763 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.648 1.397 1.377 1.00 0.00 H new ATOM 0 HD21 ASN A 7 13.002 2.703 -1.376 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.254 3.501 0.012 1.00 0.00 H new ATOM 103 N PRO A 8 7.536 3.145 -0.996 1.00 0.00 N ATOM 104 CA PRO A 8 7.003 3.550 0.298 1.00 0.00 C ATOM 105 C PRO A 8 5.755 2.727 0.675 1.00 0.00 C ATOM 106 O PRO A 8 4.880 2.488 -0.177 1.00 0.00 O ATOM 107 CB PRO A 8 6.621 5.011 0.065 1.00 0.00 C ATOM 108 CG PRO A 8 6.262 5.093 -1.383 1.00 0.00 C ATOM 109 CD PRO A 8 7.005 3.980 -2.086 1.00 0.00 C ATOM 0 HA PRO A 8 7.712 3.402 1.112 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.782 5.305 0.696 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.449 5.678 0.304 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.186 4.985 -1.520 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.540 6.063 -1.795 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.342 3.409 -2.736 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.806 4.372 -2.712 1.00 0.00 H new ATOM 117 N PRO A 9 5.651 2.265 1.936 1.00 0.00 N ATOM 118 CA PRO A 9 4.515 1.482 2.381 1.00 0.00 C ATOM 119 C PRO A 9 3.271 2.347 2.517 1.00 0.00 C ATOM 120 O PRO A 9 3.025 2.974 3.560 1.00 0.00 O ATOM 121 CB PRO A 9 4.940 0.918 3.749 1.00 0.00 C ATOM 122 CG PRO A 9 6.386 1.251 3.878 1.00 0.00 C ATOM 123 CD PRO A 9 6.611 2.461 3.023 1.00 0.00 C ATOM 0 HA PRO A 9 4.259 0.696 1.671 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.360 1.365 4.556 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.778 -0.159 3.798 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.648 1.453 4.916 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.009 0.419 3.548 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.422 3.385 3.570 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.636 2.513 2.655 1.00 0.00 H new ATOM 131 N ILE A 10 2.558 2.465 1.442 1.00 0.00 N ATOM 132 CA ILE A 10 1.353 3.226 1.414 1.00 0.00 C ATOM 133 C ILE A 10 0.174 2.271 1.332 1.00 0.00 C ATOM 134 O ILE A 10 0.259 1.215 0.674 1.00 0.00 O ATOM 135 CB ILE A 10 1.357 4.264 0.240 1.00 0.00 C ATOM 136 CG1 ILE A 10 0.085 5.122 0.255 1.00 0.00 C ATOM 137 CG2 ILE A 10 1.544 3.577 -1.117 1.00 0.00 C ATOM 138 CD1 ILE A 10 0.088 6.251 -0.749 1.00 0.00 C ATOM 0 H ILE A 10 2.800 2.031 0.551 1.00 0.00 H new ATOM 0 HA ILE A 10 1.269 3.811 2.330 1.00 0.00 H new ATOM 0 HB ILE A 10 2.209 4.926 0.392 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.775 4.481 0.061 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.047 5.539 1.253 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.542 4.327 -1.908 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.494 3.043 -1.126 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.729 2.872 -1.283 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.846 6.808 -0.673 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.926 6.918 -0.544 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.186 5.843 -1.755 1.00 0.00 H new ATOM 150 N ALA A 11 -0.884 2.585 2.049 1.00 0.00 N ATOM 151 CA ALA A 11 -2.044 1.745 2.067 1.00 0.00 C ATOM 152 C ALA A 11 -3.278 2.512 1.715 1.00 0.00 C ATOM 153 O ALA A 11 -3.432 3.700 2.068 1.00 0.00 O ATOM 154 CB ALA A 11 -2.243 1.018 3.408 1.00 0.00 C ATOM 0 H ALA A 11 -0.957 3.422 2.627 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.868 0.982 1.308 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.138 0.398 3.357 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.377 0.388 3.613 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.355 1.752 4.206 1.00 0.00 H new ATOM 159 N PHE A 12 -4.133 1.853 1.012 1.00 0.00 N ATOM 160 CA PHE A 12 -5.382 2.391 0.573 1.00 0.00 C ATOM 161 C PHE A 12 -6.493 1.514 1.141 1.00 0.00 C ATOM 162 O PHE A 12 -6.320 0.292 1.214 1.00 0.00 O ATOM 163 CB PHE A 12 -5.442 2.423 -0.960 1.00 0.00 C ATOM 164 CG PHE A 12 -4.364 3.256 -1.608 1.00 0.00 C ATOM 165 CD1 PHE A 12 -4.556 4.607 -1.832 1.00 0.00 C ATOM 166 CD2 PHE A 12 -3.160 2.684 -1.997 1.00 0.00 C ATOM 167 CE1 PHE A 12 -3.576 5.373 -2.425 1.00 0.00 C ATOM 168 CE2 PHE A 12 -2.177 3.444 -2.591 1.00 0.00 C ATOM 169 CZ PHE A 12 -2.386 4.791 -2.805 1.00 0.00 C ATOM 0 H PHE A 12 -3.980 0.890 0.714 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.499 3.416 0.925 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.371 1.402 -1.336 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.415 2.808 -1.266 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.487 5.068 -1.538 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.992 1.630 -1.832 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.740 6.427 -2.592 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.245 2.987 -2.889 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.617 5.389 -3.270 1.00 0.00 H new ATOM 179 N PRO A 13 -7.633 2.113 1.572 1.00 0.00 N ATOM 180 CA PRO A 13 -8.766 1.391 2.226 1.00 0.00 C ATOM 181 C PRO A 13 -9.333 0.188 1.438 1.00 0.00 C ATOM 182 O PRO A 13 -10.085 -0.617 1.987 1.00 0.00 O ATOM 183 CB PRO A 13 -9.837 2.466 2.365 1.00 0.00 C ATOM 184 CG PRO A 13 -9.089 3.746 2.392 1.00 0.00 C ATOM 185 CD PRO A 13 -7.913 3.562 1.484 1.00 0.00 C ATOM 0 HA PRO A 13 -8.426 0.943 3.160 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.538 2.435 1.531 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.419 2.329 3.276 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.716 4.571 2.054 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.765 3.986 3.405 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.143 3.865 0.463 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.059 4.156 1.808 1.00 0.00 H new ATOM 193 N ASN A 14 -8.982 0.067 0.169 1.00 0.00 N ATOM 194 CA ASN A 14 -9.429 -1.071 -0.647 1.00 0.00 C ATOM 195 C ASN A 14 -8.559 -2.293 -0.363 1.00 0.00 C ATOM 196 O ASN A 14 -8.835 -3.402 -0.844 1.00 0.00 O ATOM 197 CB ASN A 14 -9.397 -0.754 -2.157 1.00 0.00 C ATOM 198 CG ASN A 14 -7.997 -0.519 -2.707 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.106 -0.034 -2.007 1.00 0.00 O ATOM 200 ND2 ASN A 14 -7.787 -0.874 -3.937 1.00 0.00 N ATOM 0 H ASN A 14 -8.391 0.735 -0.326 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.463 -1.278 -0.373 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.857 -1.579 -2.701 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.004 0.131 -2.346 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.863 -0.755 -4.352 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.546 -1.272 -4.490 1.00 0.00 H new TER 207 ASN A 14 HETATM 208 N WMH A 101 -0.873 -1.043 3.603 1.00 0.00 N HETATM 209 C WMH A 101 -1.750 -1.887 2.926 1.00 0.00 C HETATM 210 C1 WMH A 101 -1.061 0.226 3.851 1.00 0.00 C HETATM 211 C2 WMH A 101 0.035 0.694 4.497 1.00 0.00 C HETATM 212 N1 WMH A 101 0.890 -0.314 4.640 1.00 0.00 N HETATM 213 N2 WMH A 101 0.388 -1.380 4.120 1.00 0.00 N