USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 164 hydrogens (13 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= -0.0337 (180deg=-0.166) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.768 X(o=-0.77,f=-1.1) USER MOD Single : A 20 HIS : no HE2:sc= -0.985 X(o=-0.99,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.249 -17.488 2.429 1.00 13.00 N ATOM 2 CA GLY A 1 -3.508 -17.487 1.182 1.00 45.03 C ATOM 3 C GLY A 1 -3.797 -16.263 0.336 1.00 1.20 C ATOM 4 O GLY A 1 -2.952 -15.826 -0.447 1.00 12.11 O ATOM 0 H1 GLY A 1 -3.895 -18.249 3.043 1.00 13.00 H new ATOM 0 H2 GLY A 1 -4.126 -16.572 2.907 1.00 13.00 H new ATOM 0 H3 GLY A 1 -5.258 -17.643 2.233 1.00 13.00 H new ATOM 0 HA2 GLY A 1 -2.440 -17.532 1.397 1.00 45.03 H new ATOM 0 HA3 GLY A 1 -3.757 -18.384 0.615 1.00 45.03 H new ATOM 10 N LEU A 2 -4.994 -15.708 0.491 1.00 2.14 N ATOM 11 CA LEU A 2 -5.394 -14.527 -0.266 1.00 2.23 C ATOM 12 C LEU A 2 -4.766 -13.266 0.320 1.00 63.21 C ATOM 13 O LEU A 2 -3.900 -12.646 -0.299 1.00 34.13 O ATOM 14 CB LEU A 2 -6.918 -14.394 -0.274 1.00 63.45 C ATOM 15 CG LEU A 2 -7.674 -15.399 -1.144 1.00 62.41 C ATOM 16 CD1 LEU A 2 -9.172 -15.292 -0.905 1.00 3.23 C ATOM 17 CD2 LEU A 2 -7.350 -15.182 -2.615 1.00 1.20 C ATOM 0 H LEU A 2 -5.705 -16.057 1.134 1.00 2.14 H new ATOM 0 HA LEU A 2 -5.040 -14.645 -1.290 1.00 2.23 H new ATOM 0 HB2 LEU A 2 -7.277 -14.489 0.751 1.00 63.45 H new ATOM 0 HB3 LEU A 2 -7.173 -13.389 -0.609 1.00 63.45 H new ATOM 0 HG LEU A 2 -7.353 -16.403 -0.866 1.00 62.41 H new ATOM 0 HD11 LEU A 2 -9.693 -16.015 -1.533 1.00 3.23 H new ATOM 0 HD12 LEU A 2 -9.389 -15.499 0.143 1.00 3.23 H new ATOM 0 HD13 LEU A 2 -9.509 -14.286 -1.154 1.00 3.23 H new ATOM 0 HD21 LEU A 2 -7.897 -15.906 -3.219 1.00 1.20 H new ATOM 0 HD22 LEU A 2 -7.641 -14.173 -2.907 1.00 1.20 H new ATOM 0 HD23 LEU A 2 -6.280 -15.311 -2.775 1.00 1.20 H new ATOM 29 N PHE A 3 -5.206 -12.894 1.517 1.00 4.43 N ATOM 30 CA PHE A 3 -4.686 -11.707 2.188 1.00 63.44 C ATOM 31 C PHE A 3 -3.168 -11.783 2.327 1.00 11.14 C ATOM 32 O PHE A 3 -2.486 -10.760 2.365 1.00 64.12 O ATOM 33 CB PHE A 3 -5.329 -11.552 3.567 1.00 32.11 C ATOM 34 CG PHE A 3 -6.054 -10.249 3.747 1.00 3.23 C ATOM 35 CD1 PHE A 3 -7.392 -10.132 3.407 1.00 22.13 C ATOM 36 CD2 PHE A 3 -5.397 -9.141 4.257 1.00 2.52 C ATOM 37 CE1 PHE A 3 -8.060 -8.934 3.571 1.00 15.34 C ATOM 38 CE2 PHE A 3 -6.060 -7.940 4.424 1.00 54.51 C ATOM 39 CZ PHE A 3 -7.394 -7.836 4.081 1.00 34.54 C ATOM 0 H PHE A 3 -5.921 -13.397 2.043 1.00 4.43 H new ATOM 0 HA PHE A 3 -4.935 -10.837 1.580 1.00 63.44 H new ATOM 0 HB2 PHE A 3 -6.028 -12.373 3.727 1.00 32.11 H new ATOM 0 HB3 PHE A 3 -4.556 -11.637 4.331 1.00 32.11 H new ATOM 0 HD1 PHE A 3 -7.919 -10.987 3.009 1.00 22.13 H new ATOM 0 HD2 PHE A 3 -4.354 -9.217 4.527 1.00 2.52 H new ATOM 0 HE1 PHE A 3 -9.103 -8.856 3.301 1.00 15.34 H new ATOM 0 HE2 PHE A 3 -5.536 -7.084 4.822 1.00 54.51 H new ATOM 0 HZ PHE A 3 -7.915 -6.899 4.211 1.00 34.54 H new ATOM 49 N GLY A 4 -2.647 -13.004 2.405 1.00 42.32 N ATOM 50 CA GLY A 4 -1.214 -13.191 2.540 1.00 31.25 C ATOM 51 C GLY A 4 -0.428 -12.425 1.495 1.00 24.23 C ATOM 52 O GLY A 4 0.704 -12.008 1.742 1.00 50.32 O ATOM 0 H GLY A 4 -3.191 -13.866 2.377 1.00 42.32 H new ATOM 0 HA2 GLY A 4 -0.901 -12.870 3.533 1.00 31.25 H new ATOM 0 HA3 GLY A 4 -0.980 -14.253 2.460 1.00 31.25 H new ATOM 56 N VAL A 5 -1.027 -12.241 0.323 1.00 30.02 N ATOM 57 CA VAL A 5 -0.375 -11.521 -0.764 1.00 11.30 C ATOM 58 C VAL A 5 -0.823 -10.064 -0.804 1.00 44.11 C ATOM 59 O VAL A 5 -0.113 -9.199 -1.318 1.00 45.43 O ATOM 60 CB VAL A 5 -0.670 -12.175 -2.127 1.00 12.31 C ATOM 61 CG1 VAL A 5 -0.009 -11.391 -3.250 1.00 3.50 C ATOM 62 CG2 VAL A 5 -0.208 -13.624 -2.133 1.00 42.12 C ATOM 0 H VAL A 5 -1.963 -12.581 0.102 1.00 30.02 H new ATOM 0 HA VAL A 5 0.697 -11.564 -0.574 1.00 11.30 H new ATOM 0 HB VAL A 5 -1.747 -12.160 -2.292 1.00 12.31 H new ATOM 0 HG11 VAL A 5 -0.229 -11.868 -4.205 1.00 3.50 H new ATOM 0 HG12 VAL A 5 -0.394 -10.371 -3.257 1.00 3.50 H new ATOM 0 HG13 VAL A 5 1.070 -11.371 -3.094 1.00 3.50 H new ATOM 0 HG21 VAL A 5 -0.424 -14.071 -3.103 1.00 42.12 H new ATOM 0 HG22 VAL A 5 0.865 -13.665 -1.946 1.00 42.12 H new ATOM 0 HG23 VAL A 5 -0.733 -14.177 -1.354 1.00 42.12 H new ATOM 72 N LEU A 6 -2.004 -9.799 -0.258 1.00 52.41 N ATOM 73 CA LEU A 6 -2.548 -8.445 -0.230 1.00 62.14 C ATOM 74 C LEU A 6 -1.549 -7.470 0.384 1.00 42.43 C ATOM 75 O LEU A 6 -1.554 -6.280 0.068 1.00 23.23 O ATOM 76 CB LEU A 6 -3.857 -8.416 0.559 1.00 35.44 C ATOM 77 CG LEU A 6 -5.137 -8.605 -0.256 1.00 32.10 C ATOM 78 CD1 LEU A 6 -6.333 -8.795 0.664 1.00 12.11 C ATOM 79 CD2 LEU A 6 -5.358 -7.419 -1.183 1.00 74.14 C ATOM 0 H LEU A 6 -2.604 -10.503 0.172 1.00 52.41 H new ATOM 0 HA LEU A 6 -2.744 -8.137 -1.257 1.00 62.14 H new ATOM 0 HB2 LEU A 6 -3.816 -9.195 1.320 1.00 35.44 H new ATOM 0 HB3 LEU A 6 -3.921 -7.462 1.083 1.00 35.44 H new ATOM 0 HG LEU A 6 -5.028 -9.502 -0.865 1.00 32.10 H new ATOM 0 HD11 LEU A 6 -7.235 -8.928 0.066 1.00 12.11 H new ATOM 0 HD12 LEU A 6 -6.177 -9.676 1.286 1.00 12.11 H new ATOM 0 HD13 LEU A 6 -6.446 -7.917 1.300 1.00 12.11 H new ATOM 0 HD21 LEU A 6 -6.273 -7.570 -1.755 1.00 74.14 H new ATOM 0 HD22 LEU A 6 -5.446 -6.507 -0.592 1.00 74.14 H new ATOM 0 HD23 LEU A 6 -4.513 -7.329 -1.866 1.00 74.14 H new ATOM 91 N ALA A 7 -0.692 -7.982 1.261 1.00 61.22 N ATOM 92 CA ALA A 7 0.316 -7.157 1.916 1.00 72.43 C ATOM 93 C ALA A 7 1.240 -6.505 0.894 1.00 64.15 C ATOM 94 O ALA A 7 1.808 -5.442 1.144 1.00 43.22 O ATOM 95 CB ALA A 7 1.120 -7.991 2.902 1.00 45.01 C ATOM 0 H ALA A 7 -0.675 -8.965 1.535 1.00 61.22 H new ATOM 0 HA ALA A 7 -0.196 -6.364 2.461 1.00 72.43 H new ATOM 0 HB1 ALA A 7 1.869 -7.363 3.384 1.00 45.01 H new ATOM 0 HB2 ALA A 7 0.452 -8.405 3.658 1.00 45.01 H new ATOM 0 HB3 ALA A 7 1.615 -8.804 2.372 1.00 45.01 H new ATOM 101 N LYS A 8 1.388 -7.149 -0.259 1.00 62.03 N ATOM 102 CA LYS A 8 2.244 -6.632 -1.321 1.00 33.02 C ATOM 103 C LYS A 8 1.748 -5.273 -1.806 1.00 23.24 C ATOM 104 O LYS A 8 2.487 -4.524 -2.445 1.00 73.12 O ATOM 105 CB LYS A 8 2.291 -7.617 -2.491 1.00 53.23 C ATOM 106 CG LYS A 8 3.673 -7.769 -3.103 1.00 54.32 C ATOM 107 CD LYS A 8 3.833 -6.902 -4.341 1.00 74.11 C ATOM 108 CE LYS A 8 5.256 -6.385 -4.479 1.00 42.30 C ATOM 109 NZ LYS A 8 5.505 -5.797 -5.825 1.00 31.43 N ATOM 0 H LYS A 8 0.926 -8.031 -0.482 1.00 62.03 H new ATOM 0 HA LYS A 8 3.249 -6.509 -0.917 1.00 33.02 H new ATOM 0 HB2 LYS A 8 1.945 -8.592 -2.148 1.00 53.23 H new ATOM 0 HB3 LYS A 8 1.596 -7.286 -3.262 1.00 53.23 H new ATOM 0 HG2 LYS A 8 4.430 -7.497 -2.367 1.00 54.32 H new ATOM 0 HG3 LYS A 8 3.843 -8.813 -3.365 1.00 54.32 H new ATOM 0 HD2 LYS A 8 3.567 -7.478 -5.227 1.00 74.11 H new ATOM 0 HD3 LYS A 8 3.142 -6.060 -4.289 1.00 74.11 H new ATOM 0 HE2 LYS A 8 5.445 -5.632 -3.713 1.00 42.30 H new ATOM 0 HE3 LYS A 8 5.957 -7.201 -4.304 1.00 42.30 H new ATOM 0 HZ1 LYS A 8 6.486 -5.456 -5.879 1.00 31.43 H new ATOM 0 HZ2 LYS A 8 5.350 -6.522 -6.555 1.00 31.43 H new ATOM 0 HZ3 LYS A 8 4.853 -5.002 -5.983 1.00 31.43 H new ATOM 123 N VAL A 9 0.494 -4.961 -1.496 1.00 10.43 N ATOM 124 CA VAL A 9 -0.099 -3.691 -1.898 1.00 10.35 C ATOM 125 C VAL A 9 -0.909 -3.078 -0.760 1.00 62.14 C ATOM 126 O VAL A 9 -2.061 -2.687 -0.946 1.00 21.34 O ATOM 127 CB VAL A 9 -1.010 -3.861 -3.128 1.00 22.00 C ATOM 128 CG1 VAL A 9 -1.320 -2.510 -3.754 1.00 10.11 C ATOM 129 CG2 VAL A 9 -0.365 -4.793 -4.143 1.00 3.41 C ATOM 0 H VAL A 9 -0.131 -5.570 -0.968 1.00 10.43 H new ATOM 0 HA VAL A 9 0.724 -3.024 -2.155 1.00 10.35 H new ATOM 0 HB VAL A 9 -1.950 -4.308 -2.804 1.00 22.00 H new ATOM 0 HG11 VAL A 9 -1.965 -2.650 -4.622 1.00 10.11 H new ATOM 0 HG12 VAL A 9 -1.826 -1.878 -3.024 1.00 10.11 H new ATOM 0 HG13 VAL A 9 -0.391 -2.032 -4.066 1.00 10.11 H new ATOM 0 HG21 VAL A 9 -1.022 -4.902 -5.006 1.00 3.41 H new ATOM 0 HG22 VAL A 9 0.590 -4.376 -4.464 1.00 3.41 H new ATOM 0 HG23 VAL A 9 -0.200 -5.769 -3.687 1.00 3.41 H new ATOM 139 N ALA A 10 -0.298 -2.997 0.417 1.00 43.00 N ATOM 140 CA ALA A 10 -0.961 -2.429 1.584 1.00 21.33 C ATOM 141 C ALA A 10 0.053 -2.029 2.651 1.00 33.31 C ATOM 142 O ALA A 10 0.477 -2.890 3.397 1.00 64.55 O ATOM 143 CB ALA A 10 -1.966 -3.419 2.154 1.00 72.44 C ATOM 0 H ALA A 10 0.655 -3.318 0.588 1.00 43.00 H new ATOM 0 HA ALA A 10 -1.491 -1.530 1.268 1.00 21.33 H new ATOM 0 HB1 ALA A 10 -2.454 -2.982 3.025 1.00 72.44 H new ATOM 0 HB2 ALA A 10 -2.715 -3.653 1.398 1.00 72.44 H new ATOM 0 HB3 ALA A 10 -1.450 -4.333 2.448 1.00 72.44 H new HETATM 149 N I4G A 11 0.454 -0.539 2.686 1.00 61.13 N HETATM 150 CB I4G A 11 -0.099 0.453 1.753 1.00 62.24 C HETATM 151 CG I4G A 11 -1.396 1.098 2.304 1.00 62.12 C HETATM 152 CD1 I4G A 11 -1.081 2.232 3.309 1.00 44.45 C HETATM 153 CD2 I4G A 11 -2.237 1.656 1.139 1.00 74.31 C HETATM 154 CA I4G A 11 1.512 -0.011 3.566 1.00 73.02 C HETATM 155 C I4G A 11 2.627 0.714 2.853 1.00 52.13 C HETATM 156 O I4G A 11 3.196 1.689 3.345 1.00 21.32 O ATOM 168 N HIS A 12 2.920 0.238 1.647 1.00 41.34 N ATOM 169 CA HIS A 12 3.951 0.849 0.814 1.00 74.51 C ATOM 170 C HIS A 12 3.327 1.604 -0.356 1.00 0.02 C ATOM 171 O HIS A 12 3.970 2.453 -0.973 1.00 52.40 O ATOM 172 CB HIS A 12 4.913 -0.219 0.292 1.00 74.11 C ATOM 173 CG HIS A 12 4.454 -0.870 -0.976 1.00 74.43 C ATOM 174 ND1 HIS A 12 5.254 -0.990 -2.093 1.00 75.21 N ATOM 175 CD2 HIS A 12 3.270 -1.441 -1.300 1.00 54.34 C ATOM 176 CE1 HIS A 12 4.581 -1.605 -3.050 1.00 11.52 C ATOM 177 NE2 HIS A 12 3.374 -1.889 -2.594 1.00 63.02 N ATOM 0 H HIS A 12 2.459 -0.568 1.225 1.00 41.34 H new ATOM 0 HA HIS A 12 4.506 1.559 1.427 1.00 74.51 H new ATOM 0 HB2 HIS A 12 5.890 0.234 0.125 1.00 74.11 H new ATOM 0 HB3 HIS A 12 5.043 -0.984 1.057 1.00 74.11 H new ATOM 0 HD2 HIS A 12 2.405 -1.528 -0.660 1.00 54.34 H new ATOM 0 HE1 HIS A 12 4.954 -1.836 -4.037 1.00 11.52 H new ATOM 0 HE2 HIS A 12 2.639 -2.364 -3.118 1.00 63.02 H new ATOM 185 N VAL A 13 2.071 1.288 -0.656 1.00 1.42 N ATOM 186 CA VAL A 13 1.360 1.937 -1.751 1.00 45.41 C ATOM 187 C VAL A 13 1.399 3.455 -1.608 1.00 72.35 C ATOM 188 O VAL A 13 1.828 4.164 -2.518 1.00 43.14 O ATOM 189 CB VAL A 13 -0.107 1.476 -1.819 1.00 55.03 C ATOM 190 CG1 VAL A 13 -0.878 2.296 -2.843 1.00 30.20 C ATOM 191 CG2 VAL A 13 -0.185 -0.008 -2.145 1.00 44.11 C ATOM 0 H VAL A 13 1.525 0.586 -0.156 1.00 1.42 H new ATOM 0 HA VAL A 13 1.866 1.649 -2.672 1.00 45.41 H new ATOM 0 HB VAL A 13 -0.565 1.635 -0.843 1.00 55.03 H new ATOM 0 HG11 VAL A 13 -1.913 1.956 -2.877 1.00 30.20 H new ATOM 0 HG12 VAL A 13 -0.851 3.349 -2.561 1.00 30.20 H new ATOM 0 HG13 VAL A 13 -0.423 2.172 -3.826 1.00 30.20 H new ATOM 0 HG21 VAL A 13 -1.230 -0.316 -2.189 1.00 44.11 H new ATOM 0 HG22 VAL A 13 0.289 -0.194 -3.109 1.00 44.11 H new ATOM 0 HG23 VAL A 13 0.329 -0.578 -1.371 1.00 44.11 H new ATOM 201 N VAL A 14 0.947 3.947 -0.459 1.00 50.24 N ATOM 202 CA VAL A 14 0.931 5.381 -0.196 1.00 11.11 C ATOM 203 C VAL A 14 2.302 6.001 -0.444 1.00 35.12 C ATOM 204 O VAL A 14 2.408 7.112 -0.962 1.00 33.34 O ATOM 205 CB VAL A 14 0.498 5.681 1.252 1.00 62.14 C ATOM 206 CG1 VAL A 14 0.599 7.171 1.542 1.00 60.35 C ATOM 207 CG2 VAL A 14 -0.915 5.175 1.500 1.00 2.45 C ATOM 0 H VAL A 14 0.587 3.374 0.304 1.00 50.24 H new ATOM 0 HA VAL A 14 0.207 5.821 -0.882 1.00 11.11 H new ATOM 0 HB VAL A 14 1.171 5.157 1.931 1.00 62.14 H new ATOM 0 HG11 VAL A 14 0.289 7.364 2.569 1.00 60.35 H new ATOM 0 HG12 VAL A 14 1.630 7.499 1.406 1.00 60.35 H new ATOM 0 HG13 VAL A 14 -0.049 7.719 0.859 1.00 60.35 H new ATOM 0 HG21 VAL A 14 -1.205 5.395 2.527 1.00 2.45 H new ATOM 0 HG22 VAL A 14 -1.604 5.669 0.815 1.00 2.45 H new ATOM 0 HG23 VAL A 14 -0.950 4.098 1.336 1.00 2.45 H new ATOM 217 N GLY A 15 3.350 5.274 -0.070 1.00 62.44 N ATOM 218 CA GLY A 15 4.701 5.768 -0.261 1.00 3.05 C ATOM 219 C GLY A 15 5.039 5.986 -1.722 1.00 54.02 C ATOM 220 O GLY A 15 5.926 6.772 -2.051 1.00 4.34 O ATOM 0 H GLY A 15 3.288 4.352 0.362 1.00 62.44 H new ATOM 0 HA2 GLY A 15 4.821 6.707 0.280 1.00 3.05 H new ATOM 0 HA3 GLY A 15 5.408 5.059 0.170 1.00 3.05 H new ATOM 224 N ALA A 16 4.329 5.287 -2.602 1.00 63.12 N ATOM 225 CA ALA A 16 4.558 5.408 -4.037 1.00 10.24 C ATOM 226 C ALA A 16 3.601 6.417 -4.662 1.00 13.33 C ATOM 227 O ALA A 16 4.026 7.346 -5.350 1.00 35.21 O ATOM 228 CB ALA A 16 4.413 4.052 -4.711 1.00 35.02 C ATOM 0 H ALA A 16 3.591 4.631 -2.346 1.00 63.12 H new ATOM 0 HA ALA A 16 5.575 5.769 -4.189 1.00 10.24 H new ATOM 0 HB1 ALA A 16 4.587 4.158 -5.782 1.00 35.02 H new ATOM 0 HB2 ALA A 16 5.141 3.358 -4.292 1.00 35.02 H new ATOM 0 HB3 ALA A 16 3.407 3.668 -4.543 1.00 35.02 H new ATOM 234 N ILE A 17 2.308 6.229 -4.419 1.00 21.35 N ATOM 235 CA ILE A 17 1.291 7.123 -4.958 1.00 4.22 C ATOM 236 C ILE A 17 1.559 8.568 -4.552 1.00 4.44 C ATOM 237 O ILE A 17 1.314 9.496 -5.322 1.00 15.11 O ATOM 238 CB ILE A 17 -0.119 6.722 -4.486 1.00 43.20 C ATOM 239 CG1 ILE A 17 -0.446 5.298 -4.939 1.00 23.45 C ATOM 240 CG2 ILE A 17 -1.154 7.703 -5.017 1.00 4.03 C ATOM 241 CD1 ILE A 17 -1.826 4.835 -4.527 1.00 61.23 C ATOM 0 H ILE A 17 1.940 5.465 -3.852 1.00 21.35 H new ATOM 0 HA ILE A 17 1.339 7.038 -6.044 1.00 4.22 H new ATOM 0 HB ILE A 17 -0.144 6.752 -3.397 1.00 43.20 H new ATOM 0 HG12 ILE A 17 -0.362 5.242 -6.024 1.00 23.45 H new ATOM 0 HG13 ILE A 17 0.296 4.615 -4.526 1.00 23.45 H new ATOM 0 HG21 ILE A 17 -2.146 7.406 -4.675 1.00 4.03 H new ATOM 0 HG22 ILE A 17 -0.928 8.704 -4.650 1.00 4.03 H new ATOM 0 HG23 ILE A 17 -1.131 7.702 -6.107 1.00 4.03 H new ATOM 0 HD11 ILE A 17 -1.989 3.817 -4.882 1.00 61.23 H new ATOM 0 HD12 ILE A 17 -1.908 4.858 -3.440 1.00 61.23 H new ATOM 0 HD13 ILE A 17 -2.576 5.495 -4.962 1.00 61.23 H new ATOM 253 N ALA A 18 2.067 8.752 -3.337 1.00 34.50 N ATOM 254 CA ALA A 18 2.372 10.083 -2.829 1.00 41.45 C ATOM 255 C ALA A 18 3.600 10.666 -3.520 1.00 65.33 C ATOM 256 O ALA A 18 3.856 11.867 -3.442 1.00 25.34 O ATOM 257 CB ALA A 18 2.583 10.039 -1.323 1.00 73.23 C ATOM 0 H ALA A 18 2.276 7.995 -2.686 1.00 34.50 H new ATOM 0 HA ALA A 18 1.523 10.731 -3.046 1.00 41.45 H new ATOM 0 HB1 ALA A 18 2.810 11.041 -0.958 1.00 73.23 H new ATOM 0 HB2 ALA A 18 1.677 9.673 -0.839 1.00 73.23 H new ATOM 0 HB3 ALA A 18 3.413 9.372 -1.091 1.00 73.23 H new ATOM 263 N GLU A 19 4.357 9.806 -4.196 1.00 51.30 N ATOM 264 CA GLU A 19 5.560 10.237 -4.899 1.00 54.10 C ATOM 265 C GLU A 19 5.203 11.055 -6.137 1.00 73.41 C ATOM 266 O GLU A 19 5.727 12.150 -6.344 1.00 71.42 O ATOM 267 CB GLU A 19 6.404 9.026 -5.300 1.00 61.22 C ATOM 268 CG GLU A 19 7.887 9.332 -5.422 1.00 64.44 C ATOM 269 CD GLU A 19 8.411 9.127 -6.831 1.00 2.13 C ATOM 270 OE1 GLU A 19 7.731 9.557 -7.785 1.00 43.45 O ATOM 271 OE2 GLU A 19 9.502 8.537 -6.977 1.00 70.33 O ATOM 0 H GLU A 19 4.158 8.808 -4.271 1.00 51.30 H new ATOM 0 HA GLU A 19 6.139 10.867 -4.224 1.00 54.10 H new ATOM 0 HB2 GLU A 19 6.264 8.236 -4.562 1.00 61.22 H new ATOM 0 HB3 GLU A 19 6.041 8.640 -6.253 1.00 61.22 H new ATOM 0 HG2 GLU A 19 8.068 10.363 -5.118 1.00 64.44 H new ATOM 0 HG3 GLU A 19 8.443 8.694 -4.735 1.00 64.44 H new ATOM 278 N HIS A 20 4.307 10.514 -6.958 1.00 5.40 N ATOM 279 CA HIS A 20 3.880 11.193 -8.176 1.00 52.02 C ATOM 280 C HIS A 20 2.880 12.301 -7.859 1.00 33.44 C ATOM 281 O HIS A 20 2.726 13.251 -8.626 1.00 3.33 O ATOM 282 CB HIS A 20 3.258 10.193 -9.151 1.00 70.40 C ATOM 283 CG HIS A 20 1.801 9.945 -8.908 1.00 0.55 C ATOM 284 ND1 HIS A 20 0.803 10.718 -9.464 1.00 4.15 N ATOM 285 CD2 HIS A 20 1.175 9.004 -8.164 1.00 20.42 C ATOM 286 CE1 HIS A 20 -0.373 10.263 -9.071 1.00 11.30 C ATOM 287 NE2 HIS A 20 -0.175 9.223 -8.282 1.00 35.22 N ATOM 0 H HIS A 20 3.864 9.609 -6.802 1.00 5.40 H new ATOM 0 HA HIS A 20 4.759 11.642 -8.639 1.00 52.02 H new ATOM 0 HB2 HIS A 20 3.391 10.560 -10.169 1.00 70.40 H new ATOM 0 HB3 HIS A 20 3.796 9.247 -9.081 1.00 70.40 H new ATOM 0 HD1 HIS A 20 0.950 11.516 -10.082 1.00 4.15 H new ATOM 0 HD2 HIS A 20 1.649 8.225 -7.585 1.00 20.42 H new ATOM 0 HE1 HIS A 20 -1.333 10.672 -9.348 1.00 11.30 H new ATOM 295 N PHE A 21 2.201 12.171 -6.723 1.00 71.45 N ATOM 296 CA PHE A 21 1.214 13.159 -6.305 1.00 41.53 C ATOM 297 C PHE A 21 1.835 14.180 -5.356 1.00 21.22 C ATOM 298 O PHE A 21 1.165 14.816 -4.579 1.00 72.14 O ATOM 299 CB PHE A 21 0.027 12.472 -5.628 1.00 22.45 C ATOM 300 CG PHE A 21 -1.304 13.042 -6.026 1.00 42.20 C ATOM 301 CD1 PHE A 21 -1.681 13.090 -7.358 1.00 71.03 C ATOM 302 CD2 PHE A 21 -2.177 13.531 -5.068 1.00 55.32 C ATOM 303 CE1 PHE A 21 -2.905 13.614 -7.728 1.00 54.05 C ATOM 304 CE2 PHE A 21 -3.403 14.056 -5.432 1.00 51.03 C ATOM 305 CZ PHE A 21 -3.767 14.099 -6.764 1.00 70.41 C ATOM 0 H PHE A 21 2.317 11.391 -6.076 1.00 71.45 H new ATOM 0 HA PHE A 21 0.862 13.682 -7.194 1.00 41.53 H new ATOM 0 HB2 PHE A 21 0.045 11.410 -5.871 1.00 22.45 H new ATOM 0 HB3 PHE A 21 0.139 12.553 -4.547 1.00 22.45 H new ATOM 0 HD1 PHE A 21 -1.010 12.713 -8.116 1.00 71.03 H new ATOM 0 HD2 PHE A 21 -1.897 13.502 -4.025 1.00 55.32 H new ATOM 0 HE1 PHE A 21 -3.187 13.644 -8.770 1.00 54.05 H new ATOM 0 HE2 PHE A 21 -4.076 14.432 -4.676 1.00 51.03 H new ATOM 0 HZ PHE A 21 -4.723 14.511 -7.051 1.00 70.41 H new HETATM 315 N NH2 A 22 3.341 14.346 -5.445 1.00 14.23 N TER 318 NH2 A 22