USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.766 X(o=-0.77,f=-1.1) USER MOD Single : A 20 HIS : no HE2:sc= -0.832 X(o=-0.83,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.120 -17.227 2.626 1.00 23.53 N ATOM 2 CA GLY A 1 -3.722 -17.470 1.251 1.00 71.31 C ATOM 3 C GLY A 1 -3.959 -16.269 0.358 1.00 53.31 C ATOM 4 O GLY A 1 -3.091 -15.889 -0.428 1.00 62.31 O ATOM 0 H1 GLY A 1 -3.938 -18.078 3.196 1.00 23.53 H new ATOM 0 H2 GLY A 1 -3.573 -16.430 3.010 1.00 23.53 H new ATOM 0 H3 GLY A 1 -5.134 -16.999 2.659 1.00 23.53 H new ATOM 0 HA2 GLY A 1 -2.665 -17.736 1.224 1.00 71.31 H new ATOM 0 HA3 GLY A 1 -4.276 -18.324 0.861 1.00 71.31 H new ATOM 10 N LEU A 2 -5.138 -15.668 0.479 1.00 45.11 N ATOM 11 CA LEU A 2 -5.489 -14.503 -0.326 1.00 11.34 C ATOM 12 C LEU A 2 -4.879 -13.234 0.261 1.00 41.25 C ATOM 13 O LEU A 2 -4.075 -12.562 -0.386 1.00 34.11 O ATOM 14 CB LEU A 2 -7.009 -14.358 -0.415 1.00 70.34 C ATOM 15 CG LEU A 2 -7.558 -13.852 -1.749 1.00 64.10 C ATOM 16 CD1 LEU A 2 -8.943 -14.424 -2.009 1.00 73.13 C ATOM 17 CD2 LEU A 2 -7.595 -12.331 -1.767 1.00 41.31 C ATOM 0 H LEU A 2 -5.867 -15.968 1.127 1.00 45.11 H new ATOM 0 HA LEU A 2 -5.086 -14.649 -1.328 1.00 11.34 H new ATOM 0 HB2 LEU A 2 -7.459 -15.328 -0.204 1.00 70.34 H new ATOM 0 HB3 LEU A 2 -7.336 -13.677 0.371 1.00 70.34 H new ATOM 0 HG LEU A 2 -6.894 -14.189 -2.545 1.00 64.10 H new ATOM 0 HD11 LEU A 2 -9.317 -14.052 -2.963 1.00 73.13 H new ATOM 0 HD12 LEU A 2 -8.887 -15.512 -2.040 1.00 73.13 H new ATOM 0 HD13 LEU A 2 -9.619 -14.118 -1.210 1.00 73.13 H new ATOM 0 HD21 LEU A 2 -7.988 -11.988 -2.724 1.00 41.31 H new ATOM 0 HD22 LEU A 2 -8.236 -11.973 -0.962 1.00 41.31 H new ATOM 0 HD23 LEU A 2 -6.587 -11.941 -1.628 1.00 41.31 H new ATOM 29 N PHE A 3 -5.268 -12.910 1.490 1.00 64.23 N ATOM 30 CA PHE A 3 -4.759 -11.722 2.165 1.00 54.11 C ATOM 31 C PHE A 3 -3.245 -11.797 2.332 1.00 25.44 C ATOM 32 O PHE A 3 -2.562 -10.776 2.375 1.00 55.53 O ATOM 33 CB PHE A 3 -5.427 -11.561 3.532 1.00 14.42 C ATOM 34 CG PHE A 3 -6.170 -10.265 3.688 1.00 10.22 C ATOM 35 CD1 PHE A 3 -7.500 -10.164 3.315 1.00 72.33 C ATOM 36 CD2 PHE A 3 -5.538 -9.147 4.207 1.00 12.33 C ATOM 37 CE1 PHE A 3 -8.186 -8.973 3.456 1.00 40.03 C ATOM 38 CE2 PHE A 3 -6.218 -7.953 4.352 1.00 42.41 C ATOM 39 CZ PHE A 3 -7.545 -7.866 3.977 1.00 0.42 C ATOM 0 H PHE A 3 -5.934 -13.454 2.039 1.00 64.23 H new ATOM 0 HA PHE A 3 -4.996 -10.855 1.548 1.00 54.11 H new ATOM 0 HB2 PHE A 3 -6.119 -12.388 3.689 1.00 14.42 H new ATOM 0 HB3 PHE A 3 -4.666 -11.630 4.310 1.00 14.42 H new ATOM 0 HD1 PHE A 3 -8.007 -11.027 2.909 1.00 72.33 H new ATOM 0 HD2 PHE A 3 -4.501 -9.209 4.502 1.00 12.33 H new ATOM 0 HE1 PHE A 3 -9.222 -8.908 3.159 1.00 40.03 H new ATOM 0 HE2 PHE A 3 -5.713 -7.089 4.758 1.00 42.41 H new ATOM 0 HZ PHE A 3 -8.080 -6.935 4.091 1.00 0.42 H new ATOM 49 N GLY A 4 -2.726 -13.018 2.425 1.00 23.24 N ATOM 50 CA GLY A 4 -1.296 -13.206 2.587 1.00 34.12 C ATOM 51 C GLY A 4 -0.491 -12.446 1.552 1.00 11.03 C ATOM 52 O GLY A 4 0.635 -12.023 1.818 1.00 50.23 O ATOM 0 H GLY A 4 -3.270 -13.880 2.391 1.00 23.24 H new ATOM 0 HA2 GLY A 4 -1.000 -12.880 3.584 1.00 34.12 H new ATOM 0 HA3 GLY A 4 -1.062 -14.268 2.517 1.00 34.12 H new ATOM 56 N VAL A 5 -1.066 -12.272 0.367 1.00 63.41 N ATOM 57 CA VAL A 5 -0.394 -11.559 -0.712 1.00 63.42 C ATOM 58 C VAL A 5 -0.845 -10.104 -0.773 1.00 62.24 C ATOM 59 O VAL A 5 -0.130 -9.241 -1.284 1.00 70.33 O ATOM 60 CB VAL A 5 -0.659 -12.224 -2.077 1.00 75.34 C ATOM 61 CG1 VAL A 5 0.020 -11.446 -3.192 1.00 1.23 C ATOM 62 CG2 VAL A 5 -0.190 -13.672 -2.062 1.00 30.00 C ATOM 0 H VAL A 5 -1.997 -12.615 0.130 1.00 63.41 H new ATOM 0 HA VAL A 5 0.674 -11.598 -0.499 1.00 63.42 H new ATOM 0 HB VAL A 5 -1.733 -12.215 -2.264 1.00 75.34 H new ATOM 0 HG11 VAL A 5 -0.179 -11.931 -4.148 1.00 1.23 H new ATOM 0 HG12 VAL A 5 -0.369 -10.428 -3.214 1.00 1.23 H new ATOM 0 HG13 VAL A 5 1.095 -11.420 -3.015 1.00 1.23 H new ATOM 0 HG21 VAL A 5 -0.384 -14.127 -3.033 1.00 30.00 H new ATOM 0 HG22 VAL A 5 0.879 -13.706 -1.853 1.00 30.00 H new ATOM 0 HG23 VAL A 5 -0.729 -14.221 -1.290 1.00 30.00 H new ATOM 72 N LEU A 6 -2.036 -9.837 -0.250 1.00 75.03 N ATOM 73 CA LEU A 6 -2.585 -8.485 -0.243 1.00 13.11 C ATOM 74 C LEU A 6 -1.597 -7.500 0.375 1.00 23.33 C ATOM 75 O LEU A 6 -1.599 -6.315 0.044 1.00 32.21 O ATOM 76 CB LEU A 6 -3.905 -8.453 0.529 1.00 70.12 C ATOM 77 CG LEU A 6 -5.173 -8.653 -0.302 1.00 25.24 C ATOM 78 CD1 LEU A 6 -6.380 -8.840 0.604 1.00 65.00 C ATOM 79 CD2 LEU A 6 -5.387 -7.476 -1.242 1.00 30.33 C ATOM 0 H LEU A 6 -2.641 -10.539 0.175 1.00 75.03 H new ATOM 0 HA LEU A 6 -2.768 -8.188 -1.276 1.00 13.11 H new ATOM 0 HB2 LEU A 6 -3.872 -9.226 1.297 1.00 70.12 H new ATOM 0 HB3 LEU A 6 -3.979 -7.495 1.043 1.00 70.12 H new ATOM 0 HG LEU A 6 -5.052 -9.554 -0.903 1.00 25.24 H new ATOM 0 HD11 LEU A 6 -7.273 -8.981 -0.004 1.00 65.00 H new ATOM 0 HD12 LEU A 6 -6.229 -9.716 1.235 1.00 65.00 H new ATOM 0 HD13 LEU A 6 -6.504 -7.958 1.232 1.00 65.00 H new ATOM 0 HD21 LEU A 6 -6.294 -7.636 -1.825 1.00 30.33 H new ATOM 0 HD22 LEU A 6 -5.487 -6.559 -0.661 1.00 30.33 H new ATOM 0 HD23 LEU A 6 -4.534 -7.388 -1.915 1.00 30.33 H new ATOM 91 N ALA A 7 -0.753 -8.000 1.271 1.00 54.11 N ATOM 92 CA ALA A 7 0.243 -7.165 1.932 1.00 61.54 C ATOM 93 C ALA A 7 1.179 -6.520 0.916 1.00 53.34 C ATOM 94 O ALA A 7 1.739 -5.452 1.164 1.00 21.11 O ATOM 95 CB ALA A 7 1.037 -7.987 2.936 1.00 11.24 C ATOM 0 H ALA A 7 -0.739 -8.979 1.556 1.00 54.11 H new ATOM 0 HA ALA A 7 -0.279 -6.369 2.462 1.00 61.54 H new ATOM 0 HB1 ALA A 7 1.777 -7.351 3.422 1.00 11.24 H new ATOM 0 HB2 ALA A 7 0.361 -8.397 3.687 1.00 11.24 H new ATOM 0 HB3 ALA A 7 1.543 -8.803 2.419 1.00 11.24 H new ATOM 101 N LYS A 8 1.343 -7.173 -0.230 1.00 53.22 N ATOM 102 CA LYS A 8 2.210 -6.663 -1.284 1.00 1.45 C ATOM 103 C LYS A 8 1.734 -5.297 -1.767 1.00 42.52 C ATOM 104 O LYS A 8 2.495 -4.541 -2.371 1.00 44.44 O ATOM 105 CB LYS A 8 2.251 -7.644 -2.458 1.00 4.32 C ATOM 106 CG LYS A 8 3.629 -7.787 -3.083 1.00 51.33 C ATOM 107 CD LYS A 8 3.551 -7.825 -4.601 1.00 75.53 C ATOM 108 CE LYS A 8 4.933 -7.759 -5.231 1.00 21.31 C ATOM 109 NZ LYS A 8 4.940 -6.928 -6.466 1.00 42.24 N ATOM 0 H LYS A 8 0.886 -8.057 -0.452 1.00 53.22 H new ATOM 0 HA LYS A 8 3.214 -6.554 -0.873 1.00 1.45 H new ATOM 0 HB2 LYS A 8 1.913 -8.622 -2.115 1.00 4.32 H new ATOM 0 HB3 LYS A 8 1.547 -7.313 -3.222 1.00 4.32 H new ATOM 0 HG2 LYS A 8 4.259 -6.954 -2.771 1.00 51.33 H new ATOM 0 HG3 LYS A 8 4.102 -8.699 -2.719 1.00 51.33 H new ATOM 0 HD2 LYS A 8 3.049 -8.739 -4.918 1.00 75.53 H new ATOM 0 HD3 LYS A 8 2.947 -6.990 -4.957 1.00 75.53 H new ATOM 0 HE2 LYS A 8 5.641 -7.347 -4.512 1.00 21.31 H new ATOM 0 HE3 LYS A 8 5.272 -8.767 -5.470 1.00 21.31 H new ATOM 0 HZ1 LYS A 8 5.900 -6.908 -6.865 1.00 42.24 H new ATOM 0 HZ2 LYS A 8 4.284 -7.335 -7.162 1.00 42.24 H new ATOM 0 HZ3 LYS A 8 4.641 -5.959 -6.234 1.00 42.24 H new ATOM 123 N VAL A 9 0.470 -4.985 -1.494 1.00 5.33 N ATOM 124 CA VAL A 9 -0.106 -3.708 -1.898 1.00 61.11 C ATOM 125 C VAL A 9 -0.843 -3.047 -0.739 1.00 2.11 C ATOM 126 O VAL A 9 -1.971 -2.578 -0.894 1.00 33.14 O ATOM 127 CB VAL A 9 -1.079 -3.880 -3.079 1.00 24.31 C ATOM 128 CG1 VAL A 9 -1.364 -2.539 -3.737 1.00 61.43 C ATOM 129 CG2 VAL A 9 -0.520 -4.870 -4.091 1.00 33.12 C ATOM 0 H VAL A 9 -0.174 -5.599 -0.995 1.00 5.33 H new ATOM 0 HA VAL A 9 0.722 -3.071 -2.209 1.00 61.11 H new ATOM 0 HB VAL A 9 -2.019 -4.277 -2.696 1.00 24.31 H new ATOM 0 HG11 VAL A 9 -2.053 -2.681 -4.569 1.00 61.43 H new ATOM 0 HG12 VAL A 9 -1.810 -1.863 -3.007 1.00 61.43 H new ATOM 0 HG13 VAL A 9 -0.433 -2.110 -4.107 1.00 61.43 H new ATOM 0 HG21 VAL A 9 -1.221 -4.979 -4.919 1.00 33.12 H new ATOM 0 HG22 VAL A 9 0.434 -4.504 -4.469 1.00 33.12 H new ATOM 0 HG23 VAL A 9 -0.373 -5.837 -3.611 1.00 33.12 H new ATOM 139 N ALA A 10 -0.198 -3.012 0.422 1.00 14.24 N ATOM 140 CA ALA A 10 -0.792 -2.405 1.608 1.00 24.14 C ATOM 141 C ALA A 10 0.281 -2.006 2.614 1.00 14.52 C ATOM 142 O ALA A 10 0.716 -2.858 3.365 1.00 71.24 O ATOM 143 CB ALA A 10 -1.788 -3.360 2.246 1.00 60.13 C ATOM 0 H ALA A 10 0.736 -3.396 0.567 1.00 14.24 H new ATOM 0 HA ALA A 10 -1.319 -1.502 1.300 1.00 24.14 H new ATOM 0 HB1 ALA A 10 -2.224 -2.894 3.130 1.00 60.13 H new ATOM 0 HB2 ALA A 10 -2.578 -3.593 1.532 1.00 60.13 H new ATOM 0 HB3 ALA A 10 -1.278 -4.279 2.534 1.00 60.13 H new HETATM 149 N I4G A 11 0.726 -0.528 2.587 1.00 14.55 N HETATM 150 CB I4G A 11 0.159 0.454 1.652 1.00 24.24 C HETATM 151 CG I4G A 11 -1.029 1.225 2.279 1.00 72.42 C HETATM 152 CD1 I4G A 11 -1.837 0.327 3.248 1.00 42.12 C HETATM 153 CD2 I4G A 11 -0.508 2.463 3.034 1.00 2.35 C HETATM 154 CA I4G A 11 1.838 -0.007 3.403 1.00 22.25 C HETATM 155 C I4G A 11 2.912 0.713 2.624 1.00 12.15 C HETATM 156 O I4G A 11 3.482 1.713 3.063 1.00 62.32 O ATOM 168 N HIS A 12 3.170 0.201 1.424 1.00 53.43 N ATOM 169 CA HIS A 12 4.157 0.800 0.534 1.00 0.43 C ATOM 170 C HIS A 12 3.476 1.587 -0.582 1.00 54.44 C ATOM 171 O HIS A 12 4.084 2.461 -1.200 1.00 23.14 O ATOM 172 CB HIS A 12 5.058 -0.280 -0.065 1.00 75.42 C ATOM 173 CG HIS A 12 4.495 -0.912 -1.300 1.00 62.21 C ATOM 174 ND1 HIS A 12 5.193 -1.001 -2.486 1.00 51.31 N ATOM 175 CD2 HIS A 12 3.293 -1.490 -1.530 1.00 61.15 C ATOM 176 CE1 HIS A 12 4.445 -1.603 -3.392 1.00 60.22 C ATOM 177 NE2 HIS A 12 3.286 -1.911 -2.838 1.00 53.21 N ATOM 0 H HIS A 12 2.709 -0.627 1.047 1.00 53.43 H new ATOM 0 HA HIS A 12 4.767 1.487 1.120 1.00 0.43 H new ATOM 0 HB2 HIS A 12 6.028 0.157 -0.301 1.00 75.42 H new ATOM 0 HB3 HIS A 12 5.230 -1.054 0.683 1.00 75.42 H new ATOM 0 HD2 HIS A 12 2.489 -1.600 -0.818 1.00 61.15 H new ATOM 0 HE1 HIS A 12 4.732 -1.809 -4.413 1.00 60.22 H new ATOM 0 HE2 HIS A 12 2.512 -2.384 -3.305 1.00 53.21 H new ATOM 185 N VAL A 13 2.210 1.272 -0.834 1.00 24.50 N ATOM 186 CA VAL A 13 1.446 1.948 -1.875 1.00 3.31 C ATOM 187 C VAL A 13 1.461 3.460 -1.673 1.00 20.04 C ATOM 188 O VAL A 13 2.008 4.201 -2.490 1.00 71.21 O ATOM 189 CB VAL A 13 -0.015 1.461 -1.906 1.00 51.44 C ATOM 190 CG1 VAL A 13 -0.836 2.296 -2.877 1.00 12.21 C ATOM 191 CG2 VAL A 13 -0.076 -0.013 -2.275 1.00 62.13 C ATOM 0 H VAL A 13 1.691 0.552 -0.331 1.00 24.50 H new ATOM 0 HA VAL A 13 1.922 1.705 -2.825 1.00 3.31 H new ATOM 0 HB VAL A 13 -0.441 1.582 -0.910 1.00 51.44 H new ATOM 0 HG11 VAL A 13 -1.865 1.937 -2.885 1.00 12.21 H new ATOM 0 HG12 VAL A 13 -0.818 3.340 -2.564 1.00 12.21 H new ATOM 0 HG13 VAL A 13 -0.414 2.210 -3.878 1.00 12.21 H new ATOM 0 HG21 VAL A 13 -1.115 -0.341 -2.292 1.00 62.13 H new ATOM 0 HG22 VAL A 13 0.367 -0.160 -3.260 1.00 62.13 H new ATOM 0 HG23 VAL A 13 0.476 -0.596 -1.538 1.00 62.13 H new ATOM 201 N VAL A 14 0.858 3.912 -0.578 1.00 63.51 N ATOM 202 CA VAL A 14 0.804 5.334 -0.267 1.00 52.44 C ATOM 203 C VAL A 14 2.189 5.966 -0.340 1.00 41.21 C ATOM 204 O VAL A 14 2.329 7.146 -0.659 1.00 55.34 O ATOM 205 CB VAL A 14 0.213 5.580 1.134 1.00 13.42 C ATOM 206 CG1 VAL A 14 0.274 7.059 1.488 1.00 21.24 C ATOM 207 CG2 VAL A 14 -1.217 5.066 1.206 1.00 34.14 C ATOM 0 H VAL A 14 0.400 3.313 0.109 1.00 63.51 H new ATOM 0 HA VAL A 14 0.157 5.796 -1.013 1.00 52.44 H new ATOM 0 HB VAL A 14 0.810 5.031 1.862 1.00 13.42 H new ATOM 0 HG11 VAL A 14 -0.148 7.213 2.481 1.00 21.24 H new ATOM 0 HG12 VAL A 14 1.312 7.393 1.479 1.00 21.24 H new ATOM 0 HG13 VAL A 14 -0.298 7.632 0.758 1.00 21.24 H new ATOM 0 HG21 VAL A 14 -1.619 5.248 2.203 1.00 34.14 H new ATOM 0 HG22 VAL A 14 -1.828 5.585 0.468 1.00 34.14 H new ATOM 0 HG23 VAL A 14 -1.230 3.996 0.999 1.00 34.14 H new ATOM 217 N GLY A 15 3.213 5.171 -0.044 1.00 14.24 N ATOM 218 CA GLY A 15 4.576 5.670 -0.082 1.00 60.44 C ATOM 219 C GLY A 15 5.012 6.055 -1.482 1.00 1.34 C ATOM 220 O GLY A 15 5.809 6.977 -1.659 1.00 63.31 O ATOM 0 H GLY A 15 3.123 4.190 0.221 1.00 14.24 H new ATOM 0 HA2 GLY A 15 4.661 6.537 0.573 1.00 60.44 H new ATOM 0 HA3 GLY A 15 5.250 4.908 0.309 1.00 60.44 H new ATOM 224 N ALA A 16 4.490 5.348 -2.479 1.00 32.10 N ATOM 225 CA ALA A 16 4.831 5.621 -3.870 1.00 53.32 C ATOM 226 C ALA A 16 3.804 6.546 -4.514 1.00 23.13 C ATOM 227 O ALA A 16 4.161 7.464 -5.254 1.00 13.51 O ATOM 228 CB ALA A 16 4.939 4.321 -4.652 1.00 51.31 C ATOM 0 H ALA A 16 3.829 4.582 -2.349 1.00 32.10 H new ATOM 0 HA ALA A 16 5.798 6.124 -3.890 1.00 53.32 H new ATOM 0 HB1 ALA A 16 5.194 4.540 -5.689 1.00 51.31 H new ATOM 0 HB2 ALA A 16 5.715 3.695 -4.212 1.00 51.31 H new ATOM 0 HB3 ALA A 16 3.985 3.795 -4.617 1.00 51.31 H new ATOM 234 N ILE A 17 2.531 6.297 -4.232 1.00 54.32 N ATOM 235 CA ILE A 17 1.453 7.108 -4.784 1.00 71.04 C ATOM 236 C ILE A 17 1.642 8.582 -4.439 1.00 74.25 C ATOM 237 O ILE A 17 1.343 9.462 -5.245 1.00 11.22 O ATOM 238 CB ILE A 17 0.078 6.643 -4.271 1.00 54.40 C ATOM 239 CG1 ILE A 17 -0.170 5.184 -4.660 1.00 11.32 C ATOM 240 CG2 ILE A 17 -1.023 7.538 -4.820 1.00 33.10 C ATOM 241 CD1 ILE A 17 -0.268 4.966 -6.153 1.00 62.23 C ATOM 0 H ILE A 17 2.220 5.539 -3.624 1.00 54.32 H new ATOM 0 HA ILE A 17 1.487 6.984 -5.866 1.00 71.04 H new ATOM 0 HB ILE A 17 0.070 6.715 -3.183 1.00 54.40 H new ATOM 0 HG12 ILE A 17 0.637 4.568 -4.263 1.00 11.32 H new ATOM 0 HG13 ILE A 17 -1.092 4.843 -4.190 1.00 11.32 H new ATOM 0 HG21 ILE A 17 -1.989 7.196 -4.448 1.00 33.10 H new ATOM 0 HG22 ILE A 17 -0.852 8.565 -4.497 1.00 33.10 H new ATOM 0 HG23 ILE A 17 -1.018 7.495 -5.909 1.00 33.10 H new ATOM 0 HD11 ILE A 17 -0.444 3.910 -6.356 1.00 62.23 H new ATOM 0 HD12 ILE A 17 -1.093 5.555 -6.553 1.00 62.23 H new ATOM 0 HD13 ILE A 17 0.663 5.276 -6.628 1.00 62.23 H new ATOM 253 N ALA A 18 2.138 8.842 -3.234 1.00 10.13 N ATOM 254 CA ALA A 18 2.370 10.209 -2.782 1.00 1.05 C ATOM 255 C ALA A 18 3.575 10.823 -3.487 1.00 22.22 C ATOM 256 O ALA A 18 3.811 12.026 -3.395 1.00 1.44 O ATOM 257 CB ALA A 18 2.566 10.240 -1.274 1.00 72.50 C ATOM 0 H ALA A 18 2.387 8.124 -2.553 1.00 10.13 H new ATOM 0 HA ALA A 18 1.492 10.803 -3.035 1.00 1.05 H new ATOM 0 HB1 ALA A 18 2.738 11.267 -0.951 1.00 72.50 H new ATOM 0 HB2 ALA A 18 1.675 9.850 -0.783 1.00 72.50 H new ATOM 0 HB3 ALA A 18 3.426 9.626 -1.006 1.00 72.50 H new ATOM 263 N GLU A 19 4.334 9.987 -4.189 1.00 65.34 N ATOM 264 CA GLU A 19 5.515 10.450 -4.909 1.00 72.31 C ATOM 265 C GLU A 19 5.121 11.176 -6.191 1.00 42.52 C ATOM 266 O GLU A 19 5.574 12.291 -6.450 1.00 3.53 O ATOM 267 CB GLU A 19 6.433 9.271 -5.238 1.00 62.21 C ATOM 268 CG GLU A 19 7.896 9.657 -5.376 1.00 50.25 C ATOM 269 CD GLU A 19 8.384 9.592 -6.810 1.00 70.51 C ATOM 270 OE1 GLU A 19 8.181 10.577 -7.551 1.00 74.33 O ATOM 271 OE2 GLU A 19 8.968 8.557 -7.192 1.00 74.04 O ATOM 0 H GLU A 19 4.152 8.987 -4.274 1.00 65.34 H new ATOM 0 HA GLU A 19 6.050 11.149 -4.267 1.00 72.31 H new ATOM 0 HB2 GLU A 19 6.337 8.518 -4.456 1.00 62.21 H new ATOM 0 HB3 GLU A 19 6.099 8.810 -6.167 1.00 62.21 H new ATOM 0 HG2 GLU A 19 8.039 10.667 -4.993 1.00 50.25 H new ATOM 0 HG3 GLU A 19 8.503 8.994 -4.759 1.00 50.25 H new ATOM 278 N HIS A 20 4.275 10.535 -6.992 1.00 11.42 N ATOM 279 CA HIS A 20 3.820 11.120 -8.249 1.00 52.42 C ATOM 280 C HIS A 20 2.762 12.190 -7.998 1.00 71.41 C ATOM 281 O HIS A 20 2.567 13.089 -8.816 1.00 61.32 O ATOM 282 CB HIS A 20 3.258 10.034 -9.166 1.00 44.13 C ATOM 283 CG HIS A 20 1.803 9.758 -8.946 1.00 34.00 C ATOM 284 ND1 HIS A 20 0.801 10.369 -9.671 1.00 2.05 N ATOM 285 CD2 HIS A 20 1.181 8.929 -8.074 1.00 62.41 C ATOM 286 CE1 HIS A 20 -0.372 9.929 -9.255 1.00 10.10 C ATOM 287 NE2 HIS A 20 -0.170 9.053 -8.287 1.00 54.33 N ATOM 0 H HIS A 20 3.891 9.611 -6.793 1.00 11.42 H new ATOM 0 HA HIS A 20 4.676 11.588 -8.735 1.00 52.42 H new ATOM 0 HB2 HIS A 20 3.410 10.332 -10.203 1.00 44.13 H new ATOM 0 HB3 HIS A 20 3.821 9.113 -9.013 1.00 44.13 H new ATOM 0 HD1 HIS A 20 0.944 11.054 -10.413 1.00 2.05 H new ATOM 0 HD2 HIS A 20 1.659 8.289 -7.347 1.00 62.41 H new ATOM 0 HE1 HIS A 20 -1.334 10.234 -9.641 1.00 10.10 H new ATOM 295 N PHE A 21 2.079 12.085 -6.862 1.00 5.42 N ATOM 296 CA PHE A 21 1.039 13.043 -6.505 1.00 43.25 C ATOM 297 C PHE A 21 1.404 13.791 -5.226 1.00 64.02 C ATOM 298 O PHE A 21 0.573 14.080 -4.400 1.00 34.41 O ATOM 299 CB PHE A 21 -0.302 12.328 -6.326 1.00 33.14 C ATOM 300 CG PHE A 21 -1.449 13.026 -7.000 1.00 1.20 C ATOM 301 CD1 PHE A 21 -1.619 14.395 -6.864 1.00 63.30 C ATOM 302 CD2 PHE A 21 -2.355 12.315 -7.769 1.00 0.40 C ATOM 303 CE1 PHE A 21 -2.674 15.040 -7.482 1.00 3.21 C ATOM 304 CE2 PHE A 21 -3.411 12.954 -8.390 1.00 55.30 C ATOM 305 CZ PHE A 21 -3.570 14.319 -8.247 1.00 72.35 C ATOM 0 H PHE A 21 2.227 11.347 -6.174 1.00 5.42 H new ATOM 0 HA PHE A 21 0.952 13.766 -7.316 1.00 43.25 H new ATOM 0 HB2 PHE A 21 -0.220 11.316 -6.722 1.00 33.14 H new ATOM 0 HB3 PHE A 21 -0.517 12.238 -5.261 1.00 33.14 H new ATOM 0 HD1 PHE A 21 -0.920 14.964 -6.269 1.00 63.30 H new ATOM 0 HD2 PHE A 21 -2.235 11.248 -7.885 1.00 0.40 H new ATOM 0 HE1 PHE A 21 -2.798 16.107 -7.367 1.00 3.21 H new ATOM 0 HE2 PHE A 21 -4.111 12.387 -8.986 1.00 55.30 H new ATOM 0 HZ PHE A 21 -4.394 14.821 -8.733 1.00 72.35 H new HETATM 315 N NH2 A 22 2.869 14.149 -5.056 1.00 70.51 N TER 318 NH2 A 22