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+ -113:sc= 0.0892 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -2.07 K(o=-2.1,f=-7.6!) USER MOD Single : A 20 HIS : no HD1:sc= -0.841 K(o=-0.84,f=-0.097) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.049 -17.687 1.188 1.00 61.24 N ATOM 2 CA GLY A 1 -3.403 -17.186 1.334 1.00 74.44 C ATOM 3 C GLY A 1 -3.653 -15.940 0.508 1.00 13.00 C ATOM 4 O GLY A 1 -2.715 -15.332 -0.011 1.00 15.32 O ATOM 0 H1 GLY A 1 -2.069 -18.606 0.701 1.00 61.24 H new ATOM 0 H2 GLY A 1 -1.487 -17.012 0.630 1.00 61.24 H new ATOM 0 H3 GLY A 1 -1.618 -17.803 2.128 1.00 61.24 H new ATOM 0 HA2 GLY A 1 -4.108 -17.962 1.037 1.00 74.44 H new ATOM 0 HA3 GLY A 1 -3.594 -16.966 2.384 1.00 74.44 H new ATOM 10 N LEU A 2 -4.919 -15.559 0.382 1.00 62.33 N ATOM 11 CA LEU A 2 -5.291 -14.378 -0.388 1.00 50.15 C ATOM 12 C LEU A 2 -4.683 -13.119 0.219 1.00 40.44 C ATOM 13 O LEU A 2 -3.863 -12.446 -0.408 1.00 32.12 O ATOM 14 CB LEU A 2 -6.813 -14.245 -0.452 1.00 40.53 C ATOM 15 CG LEU A 2 -7.372 -13.520 -1.677 1.00 71.11 C ATOM 16 CD1 LEU A 2 -7.997 -14.514 -2.645 1.00 64.13 C ATOM 17 CD2 LEU A 2 -8.391 -12.470 -1.258 1.00 51.34 C ATOM 0 H LEU A 2 -5.706 -16.052 0.804 1.00 62.33 H new ATOM 0 HA LEU A 2 -4.901 -14.496 -1.399 1.00 50.15 H new ATOM 0 HB2 LEU A 2 -7.247 -15.244 -0.417 1.00 40.53 H new ATOM 0 HB3 LEU A 2 -7.150 -13.719 0.442 1.00 40.53 H new ATOM 0 HG LEU A 2 -6.549 -13.016 -2.184 1.00 71.11 H new ATOM 0 HD11 LEU A 2 -8.390 -13.981 -3.511 1.00 64.13 H new ATOM 0 HD12 LEU A 2 -7.241 -15.229 -2.971 1.00 64.13 H new ATOM 0 HD13 LEU A 2 -8.808 -15.045 -2.147 1.00 64.13 H new ATOM 0 HD21 LEU A 2 -8.778 -11.965 -2.143 1.00 51.34 H new ATOM 0 HD22 LEU A 2 -9.212 -12.951 -0.727 1.00 51.34 H new ATOM 0 HD23 LEU A 2 -7.914 -11.741 -0.603 1.00 51.34 H new ATOM 29 N PHE A 3 -5.087 -12.804 1.446 1.00 12.11 N ATOM 30 CA PHE A 3 -4.581 -11.625 2.139 1.00 0.42 C ATOM 31 C PHE A 3 -3.059 -11.661 2.233 1.00 21.33 C ATOM 32 O PHE A 3 -2.405 -10.620 2.291 1.00 32.50 O ATOM 33 CB PHE A 3 -5.189 -11.532 3.541 1.00 54.05 C ATOM 34 CG PHE A 3 -5.321 -10.124 4.044 1.00 44.20 C ATOM 35 CD1 PHE A 3 -4.206 -9.419 4.468 1.00 41.53 C ATOM 36 CD2 PHE A 3 -6.560 -9.504 4.094 1.00 61.31 C ATOM 37 CE1 PHE A 3 -4.324 -8.121 4.932 1.00 31.41 C ATOM 38 CE2 PHE A 3 -6.684 -8.208 4.556 1.00 65.35 C ATOM 39 CZ PHE A 3 -5.564 -7.516 4.977 1.00 24.23 C ATOM 0 H PHE A 3 -5.763 -13.349 1.980 1.00 12.11 H new ATOM 0 HA PHE A 3 -4.871 -10.744 1.566 1.00 0.42 H new ATOM 0 HB2 PHE A 3 -6.173 -12.000 3.533 1.00 54.05 H new ATOM 0 HB3 PHE A 3 -4.570 -12.101 4.235 1.00 54.05 H new ATOM 0 HD1 PHE A 3 -3.234 -9.888 4.436 1.00 41.53 H new ATOM 0 HD2 PHE A 3 -7.439 -10.041 3.768 1.00 61.31 H new ATOM 0 HE1 PHE A 3 -3.447 -7.582 5.259 1.00 31.41 H new ATOM 0 HE2 PHE A 3 -7.655 -7.736 4.588 1.00 65.35 H new ATOM 0 HZ PHE A 3 -5.659 -6.503 5.341 1.00 24.23 H new ATOM 49 N GLY A 4 -2.502 -12.868 2.249 1.00 41.14 N ATOM 50 CA GLY A 4 -1.061 -13.018 2.338 1.00 75.11 C ATOM 51 C GLY A 4 -0.327 -12.191 1.301 1.00 73.13 C ATOM 52 O GLY A 4 0.792 -11.737 1.537 1.00 44.13 O ATOM 0 H GLY A 4 -3.022 -13.744 2.202 1.00 41.14 H new ATOM 0 HA2 GLY A 4 -0.729 -12.724 3.334 1.00 75.11 H new ATOM 0 HA3 GLY A 4 -0.800 -14.069 2.212 1.00 75.11 H new ATOM 56 N VAL A 5 -0.957 -11.996 0.147 1.00 10.04 N ATOM 57 CA VAL A 5 -0.358 -11.219 -0.930 1.00 42.45 C ATOM 58 C VAL A 5 -0.861 -9.780 -0.917 1.00 0.33 C ATOM 59 O VAL A 5 -0.204 -8.875 -1.433 1.00 74.20 O ATOM 60 CB VAL A 5 -0.655 -11.843 -2.306 1.00 30.13 C ATOM 61 CG1 VAL A 5 -0.051 -10.999 -3.418 1.00 3.53 C ATOM 62 CG2 VAL A 5 -0.135 -13.271 -2.367 1.00 22.14 C ATOM 0 H VAL A 5 -1.883 -12.366 -0.066 1.00 10.04 H new ATOM 0 HA VAL A 5 0.719 -11.225 -0.762 1.00 42.45 H new ATOM 0 HB VAL A 5 -1.735 -11.868 -2.448 1.00 30.13 H new ATOM 0 HG11 VAL A 5 -0.272 -11.456 -4.383 1.00 3.53 H new ATOM 0 HG12 VAL A 5 -0.477 -9.996 -3.386 1.00 3.53 H new ATOM 0 HG13 VAL A 5 1.029 -10.939 -3.283 1.00 3.53 H new ATOM 0 HG21 VAL A 5 -0.354 -13.696 -3.346 1.00 22.14 H new ATOM 0 HG22 VAL A 5 0.943 -13.273 -2.203 1.00 22.14 H new ATOM 0 HG23 VAL A 5 -0.621 -13.868 -1.595 1.00 22.14 H new ATOM 72 N LEU A 6 -2.032 -9.575 -0.323 1.00 5.22 N ATOM 73 CA LEU A 6 -2.625 -8.245 -0.241 1.00 30.15 C ATOM 74 C LEU A 6 -1.644 -7.247 0.366 1.00 15.50 C ATOM 75 O LEU A 6 -1.704 -6.052 0.080 1.00 4.31 O ATOM 76 CB LEU A 6 -3.908 -8.287 0.592 1.00 65.43 C ATOM 77 CG LEU A 6 -5.205 -8.521 -0.182 1.00 52.42 C ATOM 78 CD1 LEU A 6 -6.377 -8.677 0.773 1.00 22.31 C ATOM 79 CD2 LEU A 6 -5.457 -7.379 -1.157 1.00 61.22 C ATOM 0 H LEU A 6 -2.589 -10.313 0.109 1.00 5.22 H new ATOM 0 HA LEU A 6 -2.866 -7.919 -1.253 1.00 30.15 H new ATOM 0 HB2 LEU A 6 -3.807 -9.075 1.338 1.00 65.43 H new ATOM 0 HB3 LEU A 6 -3.997 -7.345 1.133 1.00 65.43 H new ATOM 0 HG LEU A 6 -5.103 -9.444 -0.752 1.00 52.42 H new ATOM 0 HD11 LEU A 6 -7.291 -8.843 0.203 1.00 22.31 H new ATOM 0 HD12 LEU A 6 -6.200 -9.528 1.430 1.00 22.31 H new ATOM 0 HD13 LEU A 6 -6.482 -7.772 1.371 1.00 22.31 H new ATOM 0 HD21 LEU A 6 -6.384 -7.562 -1.700 1.00 61.22 H new ATOM 0 HD22 LEU A 6 -5.537 -6.442 -0.607 1.00 61.22 H new ATOM 0 HD23 LEU A 6 -4.630 -7.315 -1.864 1.00 61.22 H new ATOM 91 N ALA A 7 -0.741 -7.747 1.201 1.00 42.02 N ATOM 92 CA ALA A 7 0.256 -6.900 1.844 1.00 54.45 C ATOM 93 C ALA A 7 1.126 -6.194 0.809 1.00 61.45 C ATOM 94 O ALA A 7 1.676 -5.124 1.071 1.00 73.30 O ATOM 95 CB ALA A 7 1.119 -7.724 2.788 1.00 52.01 C ATOM 0 H ALA A 7 -0.679 -8.735 1.449 1.00 42.02 H new ATOM 0 HA ALA A 7 -0.268 -6.138 2.421 1.00 54.45 H new ATOM 0 HB1 ALA A 7 1.859 -7.079 3.261 1.00 52.01 H new ATOM 0 HB2 ALA A 7 0.490 -8.177 3.554 1.00 52.01 H new ATOM 0 HB3 ALA A 7 1.627 -8.507 2.226 1.00 52.01 H new ATOM 101 N LYS A 8 1.248 -6.800 -0.367 1.00 1.20 N ATOM 102 CA LYS A 8 2.051 -6.229 -1.442 1.00 32.42 C ATOM 103 C LYS A 8 1.462 -4.906 -1.918 1.00 25.01 C ATOM 104 O LYS A 8 2.124 -4.134 -2.612 1.00 3.45 O ATOM 105 CB LYS A 8 2.141 -7.210 -2.614 1.00 64.24 C ATOM 106 CG LYS A 8 3.533 -7.312 -3.215 1.00 1.15 C ATOM 107 CD LYS A 8 3.697 -6.378 -4.402 1.00 21.32 C ATOM 108 CE LYS A 8 4.256 -7.109 -5.613 1.00 51.32 C ATOM 109 NZ LYS A 8 5.087 -6.213 -6.466 1.00 71.35 N ATOM 0 H LYS A 8 0.801 -7.687 -0.600 1.00 1.20 H new ATOM 0 HA LYS A 8 3.052 -6.042 -1.054 1.00 32.42 H new ATOM 0 HB2 LYS A 8 1.827 -8.197 -2.276 1.00 64.24 H new ATOM 0 HB3 LYS A 8 1.441 -6.901 -3.390 1.00 64.24 H new ATOM 0 HG2 LYS A 8 4.277 -7.071 -2.456 1.00 1.15 H new ATOM 0 HG3 LYS A 8 3.720 -8.339 -3.530 1.00 1.15 H new ATOM 0 HD2 LYS A 8 2.733 -5.937 -4.655 1.00 21.32 H new ATOM 0 HD3 LYS A 8 4.362 -5.558 -4.132 1.00 21.32 H new ATOM 0 HE2 LYS A 8 4.858 -7.955 -5.281 1.00 51.32 H new ATOM 0 HE3 LYS A 8 3.435 -7.514 -6.204 1.00 51.32 H new ATOM 0 HZ1 LYS A 8 5.450 -6.748 -7.281 1.00 71.35 H new ATOM 0 HZ2 LYS A 8 4.507 -5.419 -6.804 1.00 71.35 H new ATOM 0 HZ3 LYS A 8 5.885 -5.846 -5.909 1.00 71.35 H new ATOM 123 N VAL A 9 0.214 -4.648 -1.539 1.00 61.42 N ATOM 124 CA VAL A 9 -0.464 -3.416 -1.925 1.00 61.42 C ATOM 125 C VAL A 9 -1.283 -2.855 -0.769 1.00 2.13 C ATOM 126 O VAL A 9 -2.463 -2.543 -0.925 1.00 45.23 O ATOM 127 CB VAL A 9 -1.390 -3.640 -3.135 1.00 53.02 C ATOM 128 CG1 VAL A 9 -2.521 -4.591 -2.773 1.00 72.30 C ATOM 129 CG2 VAL A 9 -1.938 -2.314 -3.638 1.00 1.55 C ATOM 0 H VAL A 9 -0.348 -5.276 -0.965 1.00 61.42 H new ATOM 0 HA VAL A 9 0.311 -2.700 -2.198 1.00 61.42 H new ATOM 0 HB VAL A 9 -0.808 -4.094 -3.937 1.00 53.02 H new ATOM 0 HG11 VAL A 9 -3.165 -4.737 -3.640 1.00 72.30 H new ATOM 0 HG12 VAL A 9 -2.105 -5.550 -2.464 1.00 72.30 H new ATOM 0 HG13 VAL A 9 -3.104 -4.168 -1.955 1.00 72.30 H new ATOM 0 HG21 VAL A 9 -2.590 -2.491 -4.493 1.00 1.55 H new ATOM 0 HG22 VAL A 9 -2.505 -1.830 -2.843 1.00 1.55 H new ATOM 0 HG23 VAL A 9 -1.112 -1.670 -3.939 1.00 1.55 H new ATOM 139 N ALA A 10 -0.649 -2.728 0.393 1.00 51.41 N ATOM 140 CA ALA A 10 -1.319 -2.202 1.575 1.00 44.34 C ATOM 141 C ALA A 10 -0.328 -1.979 2.714 1.00 34.41 C ATOM 142 O ALA A 10 0.015 -2.940 3.375 1.00 44.32 O ATOM 143 CB ALA A 10 -2.430 -3.143 2.016 1.00 55.45 C ATOM 0 H ALA A 10 0.328 -2.982 0.540 1.00 51.41 H new ATOM 0 HA ALA A 10 -1.757 -1.238 1.315 1.00 44.34 H new ATOM 0 HB1 ALA A 10 -2.921 -2.737 2.900 1.00 55.45 H new ATOM 0 HB2 ALA A 10 -3.158 -3.248 1.212 1.00 55.45 H new ATOM 0 HB3 ALA A 10 -2.007 -4.120 2.252 1.00 55.45 H new HETATM 149 N I4G A 11 0.156 -0.529 2.923 1.00 45.03 N HETATM 150 CB I4G A 11 -0.301 0.588 2.085 1.00 44.42 C HETATM 151 CG I4G A 11 -1.605 1.222 2.634 1.00 73.10 C HETATM 152 CD1 I4G A 11 -1.303 2.305 3.698 1.00 54.03 C HETATM 153 CD2 I4G A 11 -2.411 1.842 1.476 1.00 22.14 C HETATM 154 CA I4G A 11 1.205 -0.163 3.892 1.00 21.54 C HETATM 155 C I4G A 11 2.377 0.584 3.305 1.00 40.14 C HETATM 156 O I4G A 11 2.948 1.490 3.912 1.00 41.33 O ATOM 168 N HIS A 12 2.720 0.209 2.077 1.00 12.44 N ATOM 169 CA HIS A 12 3.810 0.856 1.355 1.00 60.04 C ATOM 170 C HIS A 12 3.297 1.534 0.089 1.00 43.43 C ATOM 171 O HIS A 12 4.025 2.280 -0.567 1.00 5.51 O ATOM 172 CB HIS A 12 4.891 -0.166 0.999 1.00 11.33 C ATOM 173 CG HIS A 12 4.345 -1.505 0.613 1.00 31.23 C ATOM 174 ND1 HIS A 12 4.828 -2.691 1.124 1.00 75.33 N ATOM 175 CD2 HIS A 12 3.347 -1.843 -0.238 1.00 73.53 C ATOM 176 CE1 HIS A 12 4.155 -3.700 0.601 1.00 22.24 C ATOM 177 NE2 HIS A 12 3.249 -3.213 -0.228 1.00 42.24 N ATOM 0 H HIS A 12 2.259 -0.540 1.561 1.00 12.44 H new ATOM 0 HA HIS A 12 4.241 1.618 2.004 1.00 60.04 H new ATOM 0 HB2 HIS A 12 5.491 0.223 0.176 1.00 11.33 H new ATOM 0 HB3 HIS A 12 5.559 -0.287 1.851 1.00 11.33 H new ATOM 0 HD1 HIS A 12 5.587 -2.776 1.800 1.00 75.33 H new ATOM 0 HD2 HIS A 12 2.741 -1.162 -0.817 1.00 73.53 H new ATOM 0 HE1 HIS A 12 4.318 -4.746 0.815 1.00 22.24 H new ATOM 185 N VAL A 13 2.039 1.270 -0.251 1.00 74.34 N ATOM 186 CA VAL A 13 1.429 1.854 -1.439 1.00 41.53 C ATOM 187 C VAL A 13 1.472 3.377 -1.385 1.00 13.53 C ATOM 188 O VAL A 13 1.864 4.032 -2.351 1.00 62.34 O ATOM 189 CB VAL A 13 -0.033 1.398 -1.601 1.00 11.23 C ATOM 190 CG1 VAL A 13 -0.629 1.963 -2.882 1.00 24.44 C ATOM 191 CG2 VAL A 13 -0.122 -0.121 -1.586 1.00 51.14 C ATOM 0 H VAL A 13 1.423 0.655 0.280 1.00 74.34 H new ATOM 0 HA VAL A 13 2.007 1.507 -2.296 1.00 41.53 H new ATOM 0 HB VAL A 13 -0.611 1.781 -0.760 1.00 11.23 H new ATOM 0 HG11 VAL A 13 -1.662 1.630 -2.980 1.00 24.44 H new ATOM 0 HG12 VAL A 13 -0.600 3.052 -2.847 1.00 24.44 H new ATOM 0 HG13 VAL A 13 -0.052 1.612 -3.738 1.00 24.44 H new ATOM 0 HG21 VAL A 13 -1.162 -0.426 -1.702 1.00 51.14 H new ATOM 0 HG22 VAL A 13 0.469 -0.528 -2.407 1.00 51.14 H new ATOM 0 HG23 VAL A 13 0.264 -0.499 -0.639 1.00 51.14 H new ATOM 201 N VAL A 14 1.066 3.936 -0.249 1.00 75.31 N ATOM 202 CA VAL A 14 1.059 5.383 -0.069 1.00 60.32 C ATOM 203 C VAL A 14 2.410 5.988 -0.432 1.00 33.33 C ATOM 204 O VAL A 14 2.481 7.017 -1.102 1.00 44.31 O ATOM 205 CB VAL A 14 0.711 5.765 1.382 1.00 55.14 C ATOM 206 CG1 VAL A 14 0.744 7.276 1.558 1.00 64.23 C ATOM 207 CG2 VAL A 14 -0.649 5.204 1.768 1.00 4.21 C ATOM 0 H VAL A 14 0.738 3.409 0.560 1.00 75.31 H new ATOM 0 HA VAL A 14 0.295 5.782 -0.736 1.00 60.32 H new ATOM 0 HB VAL A 14 1.459 5.330 2.045 1.00 55.14 H new ATOM 0 HG11 VAL A 14 0.496 7.528 2.589 1.00 64.23 H new ATOM 0 HG12 VAL A 14 1.741 7.648 1.324 1.00 64.23 H new ATOM 0 HG13 VAL A 14 0.018 7.736 0.887 1.00 64.23 H new ATOM 0 HG21 VAL A 14 -0.879 5.483 2.796 1.00 4.21 H new ATOM 0 HG22 VAL A 14 -1.412 5.609 1.103 1.00 4.21 H new ATOM 0 HG23 VAL A 14 -0.632 4.118 1.682 1.00 4.21 H new ATOM 217 N GLY A 15 3.482 5.341 0.014 1.00 51.13 N ATOM 218 CA GLY A 15 4.818 5.830 -0.274 1.00 13.24 C ATOM 219 C GLY A 15 5.080 5.957 -1.762 1.00 44.32 C ATOM 220 O GLY A 15 5.923 6.748 -2.185 1.00 32.42 O ATOM 0 H GLY A 15 3.449 4.486 0.570 1.00 51.13 H new ATOM 0 HA2 GLY A 15 4.956 6.802 0.200 1.00 13.24 H new ATOM 0 HA3 GLY A 15 5.552 5.154 0.165 1.00 13.24 H new ATOM 224 N ALA A 16 4.357 5.177 -2.558 1.00 23.54 N ATOM 225 CA ALA A 16 4.514 5.206 -4.006 1.00 62.04 C ATOM 226 C ALA A 16 3.547 6.197 -4.644 1.00 43.43 C ATOM 227 O ALA A 16 3.957 7.081 -5.399 1.00 65.34 O ATOM 228 CB ALA A 16 4.308 3.815 -4.588 1.00 41.54 C ATOM 0 H ALA A 16 3.656 4.516 -2.224 1.00 23.54 H new ATOM 0 HA ALA A 16 5.529 5.534 -4.229 1.00 62.04 H new ATOM 0 HB1 ALA A 16 4.428 3.852 -5.671 1.00 41.54 H new ATOM 0 HB2 ALA A 16 5.043 3.131 -4.164 1.00 41.54 H new ATOM 0 HB3 ALA A 16 3.305 3.464 -4.346 1.00 41.54 H new ATOM 234 N ILE A 17 2.263 6.045 -4.338 1.00 53.35 N ATOM 235 CA ILE A 17 1.238 6.928 -4.881 1.00 75.34 C ATOM 236 C ILE A 17 1.539 8.386 -4.552 1.00 15.15 C ATOM 237 O ILE A 17 1.268 9.282 -5.351 1.00 21.13 O ATOM 238 CB ILE A 17 -0.159 6.567 -4.342 1.00 41.25 C ATOM 239 CG1 ILE A 17 -0.498 5.113 -4.675 1.00 60.32 C ATOM 240 CG2 ILE A 17 -1.207 7.507 -4.920 1.00 22.52 C ATOM 241 CD1 ILE A 17 -1.828 4.660 -4.115 1.00 15.22 C ATOM 0 H ILE A 17 1.908 5.318 -3.717 1.00 53.35 H new ATOM 0 HA ILE A 17 1.245 6.794 -5.963 1.00 75.34 H new ATOM 0 HB ILE A 17 -0.155 6.680 -3.258 1.00 41.25 H new ATOM 0 HG12 ILE A 17 -0.508 4.989 -5.758 1.00 60.32 H new ATOM 0 HG13 ILE A 17 0.290 4.467 -4.287 1.00 60.32 H new ATOM 0 HG21 ILE A 17 -2.189 7.240 -4.531 1.00 22.52 H new ATOM 0 HG22 ILE A 17 -0.971 8.533 -4.637 1.00 22.52 H new ATOM 0 HG23 ILE A 17 -1.212 7.422 -6.007 1.00 22.52 H new ATOM 0 HD11 ILE A 17 -2.003 3.620 -4.390 1.00 15.22 H new ATOM 0 HD12 ILE A 17 -1.816 4.751 -3.029 1.00 15.22 H new ATOM 0 HD13 ILE A 17 -2.625 5.282 -4.522 1.00 15.22 H new ATOM 253 N ALA A 18 2.100 8.616 -3.370 1.00 52.24 N ATOM 254 CA ALA A 18 2.440 9.966 -2.936 1.00 51.14 C ATOM 255 C ALA A 18 3.719 10.452 -3.610 1.00 45.24 C ATOM 256 O ALA A 18 4.067 11.630 -3.524 1.00 23.34 O ATOM 257 CB ALA A 18 2.588 10.012 -1.422 1.00 14.45 C ATOM 0 H ALA A 18 2.329 7.886 -2.696 1.00 52.24 H new ATOM 0 HA ALA A 18 1.629 10.632 -3.231 1.00 51.14 H new ATOM 0 HB1 ALA A 18 2.842 11.026 -1.112 1.00 14.45 H new ATOM 0 HB2 ALA A 18 1.649 9.714 -0.955 1.00 14.45 H new ATOM 0 HB3 ALA A 18 3.379 9.329 -1.113 1.00 14.45 H new ATOM 263 N GLU A 19 4.416 9.539 -4.278 1.00 64.40 N ATOM 264 CA GLU A 19 5.658 9.876 -4.963 1.00 3.31 C ATOM 265 C GLU A 19 5.374 10.570 -6.292 1.00 41.40 C ATOM 266 O GLU A 19 5.957 11.611 -6.598 1.00 12.40 O ATOM 267 CB GLU A 19 6.494 8.617 -5.201 1.00 54.42 C ATOM 268 CG GLU A 19 7.989 8.882 -5.264 1.00 32.33 C ATOM 269 CD GLU A 19 8.739 8.268 -4.097 1.00 64.01 C ATOM 270 OE1 GLU A 19 8.789 8.904 -3.023 1.00 33.12 O ATOM 271 OE2 GLU A 19 9.275 7.152 -4.258 1.00 74.14 O ATOM 0 H GLU A 19 4.142 8.560 -4.359 1.00 64.40 H new ATOM 0 HA GLU A 19 6.220 10.561 -4.327 1.00 3.31 H new ATOM 0 HB2 GLU A 19 6.294 7.902 -4.403 1.00 54.42 H new ATOM 0 HB3 GLU A 19 6.176 8.151 -6.134 1.00 54.42 H new ATOM 0 HG2 GLU A 19 8.386 8.483 -6.197 1.00 32.33 H new ATOM 0 HG3 GLU A 19 8.163 9.958 -5.278 1.00 32.33 H new ATOM 278 N HIS A 20 4.474 9.987 -7.077 1.00 52.54 N ATOM 279 CA HIS A 20 4.111 10.550 -8.373 1.00 74.22 C ATOM 280 C HIS A 20 3.132 11.707 -8.209 1.00 22.44 C ATOM 281 O HIS A 20 2.981 12.538 -9.105 1.00 61.53 O ATOM 282 CB HIS A 20 3.500 9.471 -9.267 1.00 33.34 C ATOM 283 CG HIS A 20 2.015 9.343 -9.121 1.00 1.04 C ATOM 284 ND1 HIS A 20 1.120 9.899 -10.012 1.00 33.21 N ATOM 285 CD2 HIS A 20 1.268 8.718 -8.181 1.00 73.32 C ATOM 286 CE1 HIS A 20 -0.113 9.622 -9.625 1.00 74.11 C ATOM 287 NE2 HIS A 20 -0.050 8.905 -8.517 1.00 65.11 N ATOM 0 H HIS A 20 3.983 9.125 -6.839 1.00 52.54 H new ATOM 0 HA HIS A 20 5.018 10.931 -8.843 1.00 74.22 H new ATOM 0 HB2 HIS A 20 3.737 9.696 -10.307 1.00 33.34 H new ATOM 0 HB3 HIS A 20 3.964 8.512 -9.034 1.00 33.34 H new ATOM 0 HD2 HIS A 20 1.640 8.173 -7.326 1.00 73.32 H new ATOM 0 HE1 HIS A 20 -1.018 9.929 -10.129 1.00 74.11 H new ATOM 0 HE2 HIS A 20 -0.851 8.548 -7.996 1.00 65.11 H new ATOM 295 N PHE A 21 2.467 11.754 -7.059 1.00 3.31 N ATOM 296 CA PHE A 21 1.500 12.809 -6.778 1.00 61.12 C ATOM 297 C PHE A 21 2.095 13.858 -5.843 1.00 55.12 C ATOM 298 O PHE A 21 2.448 14.940 -6.245 1.00 51.23 O ATOM 299 CB PHE A 21 0.234 12.217 -6.158 1.00 25.42 C ATOM 300 CG PHE A 21 -0.829 13.239 -5.870 1.00 41.24 C ATOM 301 CD1 PHE A 21 -1.759 13.582 -6.838 1.00 43.11 C ATOM 302 CD2 PHE A 21 -0.896 13.859 -4.632 1.00 13.14 C ATOM 303 CE1 PHE A 21 -2.736 14.523 -6.576 1.00 5.41 C ATOM 304 CE2 PHE A 21 -1.871 14.800 -4.365 1.00 2.41 C ATOM 305 CZ PHE A 21 -2.794 15.132 -5.338 1.00 42.31 C ATOM 0 H PHE A 21 2.580 11.074 -6.307 1.00 3.31 H new ATOM 0 HA PHE A 21 1.243 13.292 -7.721 1.00 61.12 H new ATOM 0 HB2 PHE A 21 -0.172 11.463 -6.832 1.00 25.42 H new ATOM 0 HB3 PHE A 21 0.497 11.708 -5.231 1.00 25.42 H new ATOM 0 HD1 PHE A 21 -1.720 13.109 -7.808 1.00 43.11 H new ATOM 0 HD2 PHE A 21 -0.177 13.603 -3.867 1.00 13.14 H new ATOM 0 HE1 PHE A 21 -3.454 14.782 -7.340 1.00 5.41 H new ATOM 0 HE2 PHE A 21 -1.912 15.276 -3.396 1.00 2.41 H new ATOM 0 HZ PHE A 21 -3.559 15.866 -5.131 1.00 42.31 H new HETATM 315 N NH2 A 22 2.216 13.462 -4.384 1.00 31.20 N TER 318 NH2 A 22