USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 394 hydrogens (9 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 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= -0.77 (180deg=-0.815) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.402 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.0599 K(o=-0.06,f=-0.64) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.415 K(o=-0.42,f=0.52) USER MOD Single : A 34 ASN : amide:sc= -1.75 X(o=-1.7,f=-1.3) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00338) USER MOD Single : A 42 LYS NZ :NH3+ -105:sc= -0.441 (180deg=-2.79!) USER MOD Single : A 43 HIS : no HD1:sc= -0.418 X(o=-0.42,f=-0.16) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 0.850 1.473 -2.956 1.00 73.43 N HETATM 2 CN FME A 1 0.451 1.494 -4.283 1.00 43.32 C HETATM 3 O1 FME A 1 1.112 1.053 -5.193 1.00 62.25 O HETATM 4 CA FME A 1 2.033 0.638 -2.634 1.00 53.22 C HETATM 5 CB FME A 1 1.727 -0.872 -2.756 1.00 23.52 C HETATM 6 CG FME A 1 0.883 -1.451 -1.604 1.00 64.45 C HETATM 7 SD FME A 1 0.561 -3.217 -1.937 1.00 11.44 S HETATM 8 CE FME A 1 1.501 -3.910 -0.548 1.00 23.22 C HETATM 9 C FME A 1 3.301 1.096 -3.354 1.00 15.14 C HETATM 10 O FME A 1 3.594 0.686 -4.476 1.00 4.22 O HETATM 0 HG3 FME A 1 1.409 -1.336 -0.656 1.00 64.45 H new HETATM 0 HG2 FME A 1 -0.057 -0.907 -1.515 1.00 64.45 H new HETATM 0 HE3 FME A 1 1.432 -4.998 -0.569 1.00 23.22 H new HETATM 0 HE2 FME A 1 2.546 -3.611 -0.631 1.00 23.22 H new HETATM 0 HE1 FME A 1 1.090 -3.538 0.391 1.00 23.22 H new HETATM 0 HCN FME A 1 -0.517 1.935 -4.520 1.00 43.32 H new HETATM 0 HB3 FME A 1 1.204 -1.049 -3.696 1.00 23.52 H new HETATM 0 HB2 FME A 1 2.669 -1.417 -2.808 1.00 23.52 H new HETATM 0 HA FME A 1 2.261 0.795 -1.580 1.00 53.22 H new HETATM 0 H FME A 1 0.356 2.004 -2.238 1.00 73.43 H new ATOM 20 N GLY A 2 4.064 1.943 -2.670 1.00 42.10 N ATOM 21 CA GLY A 2 5.310 2.436 -3.229 1.00 33.32 C ATOM 22 C GLY A 2 6.359 2.695 -2.166 1.00 43.14 C ATOM 23 O GLY A 2 6.853 3.814 -2.033 1.00 0.35 O ATOM 0 H GLY A 2 3.842 2.297 -1.739 1.00 42.10 H new ATOM 0 HA2 GLY A 2 5.695 1.711 -3.946 1.00 33.32 H new ATOM 0 HA3 GLY A 2 5.119 3.358 -3.779 1.00 33.32 H new ATOM 27 N ALA A 3 6.700 1.658 -1.408 1.00 10.52 N ATOM 28 CA ALA A 3 7.698 1.780 -0.352 1.00 73.41 C ATOM 29 C ALA A 3 9.091 1.990 -0.935 1.00 60.30 C ATOM 30 O ALA A 3 9.709 3.035 -0.730 1.00 13.03 O ATOM 31 CB ALA A 3 7.676 0.546 0.538 1.00 24.03 C ATOM 0 H ALA A 3 6.300 0.725 -1.505 1.00 10.52 H new ATOM 0 HA ALA A 3 7.450 2.654 0.250 1.00 73.41 H new ATOM 0 HB1 ALA A 3 8.426 0.650 1.322 1.00 24.03 H new ATOM 0 HB2 ALA A 3 6.690 0.441 0.990 1.00 24.03 H new ATOM 0 HB3 ALA A 3 7.897 -0.338 -0.060 1.00 24.03 H new ATOM 37 N ILE A 4 9.580 0.990 -1.661 1.00 42.43 N ATOM 38 CA ILE A 4 10.901 1.067 -2.274 1.00 33.12 C ATOM 39 C ILE A 4 10.887 1.977 -3.497 1.00 43.21 C ATOM 40 O ILE A 4 11.879 2.639 -3.802 1.00 21.11 O ATOM 41 CB ILE A 4 11.410 -0.326 -2.690 1.00 10.23 C ATOM 42 CG1 ILE A 4 11.224 -1.324 -1.545 1.00 2.43 C ATOM 43 CG2 ILE A 4 12.872 -0.253 -3.104 1.00 70.12 C ATOM 44 CD1 ILE A 4 11.922 -0.914 -0.267 1.00 13.53 C ATOM 0 H ILE A 4 9.082 0.118 -1.839 1.00 42.43 H new ATOM 0 HA ILE A 4 11.574 1.482 -1.523 1.00 33.12 H new ATOM 0 HB ILE A 4 10.827 -0.670 -3.544 1.00 10.23 H new ATOM 0 HG12 ILE A 4 10.159 -1.442 -1.346 1.00 2.43 H new ATOM 0 HG13 ILE A 4 11.600 -2.298 -1.858 1.00 2.43 H new ATOM 0 HG21 ILE A 4 13.218 -1.245 -3.395 1.00 70.12 H new ATOM 0 HG22 ILE A 4 12.978 0.430 -3.947 1.00 70.12 H new ATOM 0 HG23 ILE A 4 13.470 0.108 -2.267 1.00 70.12 H new ATOM 0 HD11 ILE A 4 11.747 -1.668 0.501 1.00 13.53 H new ATOM 0 HD12 ILE A 4 12.993 -0.824 -0.450 1.00 13.53 H new ATOM 0 HD13 ILE A 4 11.530 0.045 0.070 1.00 13.53 H new ATOM 56 N ALA A 5 9.756 2.006 -4.194 1.00 11.53 N ATOM 57 CA ALA A 5 9.612 2.839 -5.382 1.00 35.43 C ATOM 58 C ALA A 5 9.813 4.313 -5.047 1.00 75.32 C ATOM 59 O ALA A 5 10.092 5.127 -5.927 1.00 1.40 O ATOM 60 CB ALA A 5 8.246 2.621 -6.016 1.00 32.31 C ATOM 0 H ALA A 5 8.926 1.462 -3.957 1.00 11.53 H new ATOM 0 HA ALA A 5 10.383 2.548 -6.096 1.00 35.43 H new ATOM 0 HB1 ALA A 5 8.152 3.249 -6.902 1.00 32.31 H new ATOM 0 HB2 ALA A 5 8.140 1.574 -6.300 1.00 32.31 H new ATOM 0 HB3 ALA A 5 7.467 2.884 -5.301 1.00 32.31 H new ATOM 66 N LYS A 6 9.668 4.650 -3.770 1.00 73.12 N ATOM 67 CA LYS A 6 9.834 6.026 -3.318 1.00 53.11 C ATOM 68 C LYS A 6 11.286 6.472 -3.454 1.00 21.01 C ATOM 69 O LYS A 6 11.566 7.651 -3.675 1.00 62.13 O ATOM 70 CB LYS A 6 9.380 6.165 -1.863 1.00 63.11 C ATOM 71 CG LYS A 6 9.779 7.484 -1.225 1.00 0.30 C ATOM 72 CD LYS A 6 9.163 8.666 -1.955 1.00 71.35 C ATOM 73 CE LYS A 6 7.645 8.651 -1.859 1.00 21.22 C ATOM 74 NZ LYS A 6 7.058 9.990 -2.139 1.00 42.34 N ATOM 0 H LYS A 6 9.436 3.988 -3.029 1.00 73.12 H new ATOM 0 HA LYS A 6 9.216 6.666 -3.947 1.00 53.11 H new ATOM 0 HB2 LYS A 6 8.296 6.063 -1.818 1.00 63.11 H new ATOM 0 HB3 LYS A 6 9.802 5.347 -1.280 1.00 63.11 H new ATOM 0 HG2 LYS A 6 9.463 7.495 -0.182 1.00 0.30 H new ATOM 0 HG3 LYS A 6 10.865 7.578 -1.230 1.00 0.30 H new ATOM 0 HD2 LYS A 6 9.546 9.595 -1.533 1.00 71.35 H new ATOM 0 HD3 LYS A 6 9.463 8.644 -3.003 1.00 71.35 H new ATOM 0 HE2 LYS A 6 7.244 7.924 -2.565 1.00 21.22 H new ATOM 0 HE3 LYS A 6 7.347 8.325 -0.862 1.00 21.22 H new ATOM 0 HZ1 LYS A 6 6.022 9.938 -2.064 1.00 42.34 H new ATOM 0 HZ2 LYS A 6 7.421 10.679 -1.450 1.00 42.34 H new ATOM 0 HZ3 LYS A 6 7.320 10.290 -3.100 1.00 42.34 H new ATOM 88 N LEU A 7 12.206 5.523 -3.321 1.00 42.04 N ATOM 89 CA LEU A 7 13.631 5.818 -3.431 1.00 33.11 C ATOM 90 C LEU A 7 14.077 5.816 -4.890 1.00 34.24 C ATOM 91 O LEU A 7 15.050 6.476 -5.253 1.00 63.41 O ATOM 92 CB LEU A 7 14.446 4.797 -2.635 1.00 74.11 C ATOM 93 CG LEU A 7 14.140 4.713 -1.139 1.00 73.03 C ATOM 94 CD1 LEU A 7 13.972 6.105 -0.550 1.00 31.21 C ATOM 95 CD2 LEU A 7 12.893 3.875 -0.896 1.00 70.11 C ATOM 0 H LEU A 7 11.991 4.543 -3.137 1.00 42.04 H new ATOM 0 HA LEU A 7 13.804 6.812 -3.019 1.00 33.11 H new ATOM 0 HB2 LEU A 7 14.286 3.812 -3.074 1.00 74.11 H new ATOM 0 HB3 LEU A 7 15.503 5.032 -2.757 1.00 74.11 H new ATOM 0 HG LEU A 7 14.981 4.229 -0.642 1.00 73.03 H new ATOM 0 HD11 LEU A 7 13.755 6.026 0.515 1.00 31.21 H new ATOM 0 HD12 LEU A 7 14.891 6.673 -0.691 1.00 31.21 H new ATOM 0 HD13 LEU A 7 13.149 6.615 -1.051 1.00 31.21 H new ATOM 0 HD21 LEU A 7 12.690 3.826 0.174 1.00 70.11 H new ATOM 0 HD22 LEU A 7 12.044 4.330 -1.406 1.00 70.11 H new ATOM 0 HD23 LEU A 7 13.051 2.868 -1.282 1.00 70.11 H new ATOM 107 N VAL A 8 13.356 5.071 -5.722 1.00 63.22 N ATOM 108 CA VAL A 8 13.675 4.985 -7.142 1.00 43.33 C ATOM 109 C VAL A 8 13.583 6.353 -7.810 1.00 32.13 C ATOM 110 O VAL A 8 14.594 6.932 -8.204 1.00 4.10 O ATOM 111 CB VAL A 8 12.736 4.006 -7.871 1.00 14.23 C ATOM 112 CG1 VAL A 8 13.045 3.977 -9.360 1.00 31.13 C ATOM 113 CG2 VAL A 8 12.846 2.614 -7.267 1.00 52.14 C ATOM 0 H VAL A 8 12.547 4.519 -5.437 1.00 63.22 H new ATOM 0 HA VAL A 8 14.698 4.616 -7.214 1.00 43.33 H new ATOM 0 HB VAL A 8 11.710 4.352 -7.745 1.00 14.23 H new ATOM 0 HG11 VAL A 8 12.371 3.280 -9.858 1.00 31.13 H new ATOM 0 HG12 VAL A 8 12.910 4.974 -9.779 1.00 31.13 H new ATOM 0 HG13 VAL A 8 14.076 3.656 -9.512 1.00 31.13 H new ATOM 0 HG21 VAL A 8 12.176 1.935 -7.794 1.00 52.14 H new ATOM 0 HG22 VAL A 8 13.872 2.257 -7.360 1.00 52.14 H new ATOM 0 HG23 VAL A 8 12.569 2.652 -6.213 1.00 52.14 H new ATOM 123 N ALA A 9 12.362 6.864 -7.932 1.00 62.14 N ATOM 124 CA ALA A 9 12.137 8.165 -8.550 1.00 3.12 C ATOM 125 C ALA A 9 12.875 9.266 -7.795 1.00 61.31 C ATOM 126 O ALA A 9 13.155 10.331 -8.346 1.00 22.50 O ATOM 127 CB ALA A 9 10.648 8.471 -8.610 1.00 31.54 C ATOM 0 H ALA A 9 11.514 6.397 -7.611 1.00 62.14 H new ATOM 0 HA ALA A 9 12.530 8.130 -9.566 1.00 3.12 H new ATOM 0 HB1 ALA A 9 10.495 9.445 -9.074 1.00 31.54 H new ATOM 0 HB2 ALA A 9 10.143 7.706 -9.199 1.00 31.54 H new ATOM 0 HB3 ALA A 9 10.238 8.481 -7.600 1.00 31.54 H new ATOM 133 N LYS A 10 13.187 9.003 -6.531 1.00 21.35 N ATOM 134 CA LYS A 10 13.893 9.970 -5.699 1.00 41.20 C ATOM 135 C LYS A 10 15.379 10.002 -6.043 1.00 72.21 C ATOM 136 O LYS A 10 16.005 11.062 -6.039 1.00 54.05 O ATOM 137 CB LYS A 10 13.709 9.631 -4.218 1.00 52.41 C ATOM 138 CG LYS A 10 14.434 10.583 -3.282 1.00 31.52 C ATOM 139 CD LYS A 10 13.712 11.915 -3.172 1.00 1.12 C ATOM 140 CE LYS A 10 14.677 13.047 -2.856 1.00 3.33 C ATOM 141 NZ LYS A 10 14.014 14.379 -2.930 1.00 21.54 N ATOM 0 H LYS A 10 12.962 8.127 -6.060 1.00 21.35 H new ATOM 0 HA LYS A 10 13.471 10.956 -5.895 1.00 41.20 H new ATOM 0 HB2 LYS A 10 12.645 9.641 -3.981 1.00 52.41 H new ATOM 0 HB3 LYS A 10 14.066 8.617 -4.039 1.00 52.41 H new ATOM 0 HG2 LYS A 10 14.517 10.130 -2.294 1.00 31.52 H new ATOM 0 HG3 LYS A 10 15.449 10.747 -3.643 1.00 31.52 H new ATOM 0 HD2 LYS A 10 13.194 12.128 -4.107 1.00 1.12 H new ATOM 0 HD3 LYS A 10 12.952 11.855 -2.393 1.00 1.12 H new ATOM 0 HE2 LYS A 10 15.092 12.903 -1.858 1.00 3.33 H new ATOM 0 HE3 LYS A 10 15.512 13.018 -3.556 1.00 3.33 H new ATOM 0 HZ1 LYS A 10 14.705 15.124 -2.708 1.00 21.54 H new ATOM 0 HZ2 LYS A 10 13.640 14.528 -3.889 1.00 21.54 H new ATOM 0 HZ3 LYS A 10 13.233 14.417 -2.244 1.00 21.54 H new ATOM 155 N PHE A 11 15.937 8.833 -6.341 1.00 43.45 N ATOM 156 CA PHE A 11 17.350 8.728 -6.689 1.00 33.34 C ATOM 157 C PHE A 11 17.527 8.063 -8.050 1.00 72.45 C ATOM 158 O PHE A 11 17.829 8.725 -9.042 1.00 64.32 O ATOM 159 CB PHE A 11 18.102 7.933 -5.619 1.00 15.12 C ATOM 160 CG PHE A 11 18.169 8.631 -4.290 1.00 40.05 C ATOM 161 CD1 PHE A 11 19.218 9.487 -3.995 1.00 71.13 C ATOM 162 CD2 PHE A 11 17.183 8.432 -3.337 1.00 64.34 C ATOM 163 CE1 PHE A 11 19.283 10.130 -2.773 1.00 73.35 C ATOM 164 CE2 PHE A 11 17.243 9.072 -2.114 1.00 13.11 C ATOM 165 CZ PHE A 11 18.293 9.923 -1.832 1.00 43.01 C ATOM 0 H PHE A 11 15.433 7.946 -6.349 1.00 43.45 H new ATOM 0 HA PHE A 11 17.762 9.736 -6.741 1.00 33.34 H new ATOM 0 HB2 PHE A 11 17.617 6.966 -5.488 1.00 15.12 H new ATOM 0 HB3 PHE A 11 19.115 7.737 -5.969 1.00 15.12 H new ATOM 0 HD1 PHE A 11 19.993 9.654 -4.728 1.00 71.13 H new ATOM 0 HD2 PHE A 11 16.358 7.769 -3.553 1.00 64.34 H new ATOM 0 HE1 PHE A 11 20.107 10.793 -2.554 1.00 73.35 H new ATOM 0 HE2 PHE A 11 16.469 8.907 -1.379 1.00 13.11 H new ATOM 0 HZ PHE A 11 18.340 10.426 -0.877 1.00 43.01 H new ATOM 175 N GLY A 12 17.336 6.747 -8.089 1.00 41.35 N ATOM 176 CA GLY A 12 17.480 6.013 -9.333 1.00 54.53 C ATOM 177 C GLY A 12 17.285 4.521 -9.152 1.00 3.23 C ATOM 178 O GLY A 12 17.581 3.975 -8.089 1.00 32.11 O ATOM 0 H GLY A 12 17.084 6.177 -7.282 1.00 41.35 H new ATOM 0 HA2 GLY A 12 16.755 6.386 -10.057 1.00 54.53 H new ATOM 0 HA3 GLY A 12 18.470 6.199 -9.748 1.00 54.53 H new ATOM 182 N TRP A 13 16.786 3.861 -10.190 1.00 72.11 N ATOM 183 CA TRP A 13 16.551 2.422 -10.139 1.00 54.34 C ATOM 184 C TRP A 13 17.802 1.682 -9.680 1.00 71.03 C ATOM 185 O TRP A 13 17.794 0.960 -8.683 1.00 3.42 O ATOM 186 CB TRP A 13 16.113 1.908 -11.512 1.00 21.33 C ATOM 187 CG TRP A 13 14.746 1.294 -11.508 1.00 14.31 C ATOM 188 CD1 TRP A 13 13.788 1.422 -12.473 1.00 34.52 C ATOM 189 CD2 TRP A 13 14.184 0.460 -10.489 1.00 73.33 C ATOM 190 NE1 TRP A 13 12.664 0.716 -12.115 1.00 51.15 N ATOM 191 CE2 TRP A 13 12.882 0.116 -10.903 1.00 53.44 C ATOM 192 CE3 TRP A 13 14.654 -0.033 -9.269 1.00 41.12 C ATOM 193 CZ2 TRP A 13 12.047 -0.695 -10.139 1.00 5.11 C ATOM 194 CZ3 TRP A 13 13.825 -0.838 -8.512 1.00 12.35 C ATOM 195 CH2 TRP A 13 12.534 -1.163 -8.949 1.00 32.04 C ATOM 0 H TRP A 13 16.536 4.298 -11.077 1.00 72.11 H new ATOM 0 HA TRP A 13 15.756 2.234 -9.418 1.00 54.34 H new ATOM 0 HB2 TRP A 13 16.131 2.734 -12.224 1.00 21.33 H new ATOM 0 HB3 TRP A 13 16.834 1.170 -11.863 1.00 21.33 H new ATOM 0 HD1 TRP A 13 13.897 1.993 -13.383 1.00 34.52 H new ATOM 0 HE1 TRP A 13 11.806 0.650 -12.663 1.00 51.15 H new ATOM 0 HE3 TRP A 13 15.648 0.211 -8.924 1.00 41.12 H new ATOM 0 HZ2 TRP A 13 11.051 -0.946 -10.473 1.00 5.11 H new ATOM 0 HZ3 TRP A 13 14.178 -1.224 -7.567 1.00 12.35 H new ATOM 0 HH2 TRP A 13 11.911 -1.796 -8.334 1.00 32.04 H new ATOM 206 N PRO A 14 18.904 1.863 -10.423 1.00 70.12 N ATOM 207 CA PRO A 14 20.184 1.220 -10.110 1.00 51.42 C ATOM 208 C PRO A 14 20.823 1.787 -8.847 1.00 44.03 C ATOM 209 O PRO A 14 21.842 1.281 -8.376 1.00 21.14 O ATOM 210 CB PRO A 14 21.047 1.535 -11.334 1.00 44.13 C ATOM 211 CG PRO A 14 20.462 2.783 -11.900 1.00 62.21 C ATOM 212 CD PRO A 14 18.986 2.709 -11.626 1.00 14.14 C ATOM 0 HA PRO A 14 20.069 0.154 -9.916 1.00 51.42 H new ATOM 0 HB2 PRO A 14 22.091 1.678 -11.056 1.00 44.13 H new ATOM 0 HB3 PRO A 14 21.019 0.721 -12.058 1.00 44.13 H new ATOM 0 HG2 PRO A 14 20.901 3.666 -11.435 1.00 62.21 H new ATOM 0 HG3 PRO A 14 20.657 2.855 -12.970 1.00 62.21 H new ATOM 0 HD2 PRO A 14 18.560 3.697 -11.452 1.00 14.14 H new ATOM 0 HD3 PRO A 14 18.443 2.270 -12.463 1.00 14.14 H new ATOM 220 N ILE A 15 20.219 2.839 -8.304 1.00 64.35 N ATOM 221 CA ILE A 15 20.730 3.472 -7.095 1.00 51.21 C ATOM 222 C ILE A 15 20.057 2.904 -5.851 1.00 31.55 C ATOM 223 O ILE A 15 20.607 2.966 -4.751 1.00 31.51 O ATOM 224 CB ILE A 15 20.520 4.998 -7.127 1.00 32.40 C ATOM 225 CG1 ILE A 15 21.261 5.612 -8.316 1.00 61.33 C ATOM 226 CG2 ILE A 15 20.989 5.624 -5.822 1.00 40.35 C ATOM 227 CD1 ILE A 15 22.764 5.461 -8.235 1.00 20.31 C ATOM 0 H ILE A 15 19.376 3.270 -8.682 1.00 64.35 H new ATOM 0 HA ILE A 15 21.799 3.261 -7.056 1.00 51.21 H new ATOM 0 HB ILE A 15 19.455 5.202 -7.243 1.00 32.40 H new ATOM 0 HG12 ILE A 15 20.906 5.146 -9.235 1.00 61.33 H new ATOM 0 HG13 ILE A 15 21.013 6.672 -8.380 1.00 61.33 H new ATOM 0 HG21 ILE A 15 20.834 6.702 -5.859 1.00 40.35 H new ATOM 0 HG22 ILE A 15 20.420 5.204 -4.992 1.00 40.35 H new ATOM 0 HG23 ILE A 15 22.049 5.414 -5.678 1.00 40.35 H new ATOM 0 HD11 ILE A 15 23.223 5.919 -9.111 1.00 20.31 H new ATOM 0 HD12 ILE A 15 23.131 5.952 -7.334 1.00 20.31 H new ATOM 0 HD13 ILE A 15 23.022 4.403 -8.202 1.00 20.31 H new ATOM 239 N VAL A 16 18.863 2.347 -6.032 1.00 3.33 N ATOM 240 CA VAL A 16 18.116 1.764 -4.924 1.00 55.12 C ATOM 241 C VAL A 16 18.375 0.266 -4.815 1.00 34.22 C ATOM 242 O VAL A 16 18.298 -0.312 -3.730 1.00 54.40 O ATOM 243 CB VAL A 16 16.602 2.002 -5.082 1.00 10.11 C ATOM 244 CG1 VAL A 16 16.271 3.476 -4.903 1.00 45.02 C ATOM 245 CG2 VAL A 16 16.122 1.500 -6.435 1.00 43.04 C ATOM 0 H VAL A 16 18.393 2.287 -6.935 1.00 3.33 H new ATOM 0 HA VAL A 16 18.461 2.256 -4.015 1.00 55.12 H new ATOM 0 HB VAL A 16 16.081 1.441 -4.306 1.00 10.11 H new ATOM 0 HG11 VAL A 16 15.197 3.624 -5.018 1.00 45.02 H new ATOM 0 HG12 VAL A 16 16.577 3.800 -3.908 1.00 45.02 H new ATOM 0 HG13 VAL A 16 16.801 4.062 -5.654 1.00 45.02 H new ATOM 0 HG21 VAL A 16 15.050 1.676 -6.529 1.00 43.04 H new ATOM 0 HG22 VAL A 16 16.648 2.031 -7.228 1.00 43.04 H new ATOM 0 HG23 VAL A 16 16.323 0.432 -6.519 1.00 43.04 H new ATOM 255 N LYS A 17 18.683 -0.360 -5.946 1.00 11.23 N ATOM 256 CA LYS A 17 18.956 -1.792 -5.979 1.00 12.23 C ATOM 257 C LYS A 17 20.214 -2.124 -5.182 1.00 74.43 C ATOM 258 O LYS A 17 20.294 -3.170 -4.537 1.00 10.44 O ATOM 259 CB LYS A 17 19.114 -2.269 -7.424 1.00 53.43 C ATOM 260 CG LYS A 17 17.798 -2.630 -8.093 1.00 4.24 C ATOM 261 CD LYS A 17 18.022 -3.394 -9.387 1.00 0.12 C ATOM 262 CE LYS A 17 16.704 -3.776 -10.043 1.00 42.35 C ATOM 263 NZ LYS A 17 16.092 -4.973 -9.404 1.00 23.20 N ATOM 0 H LYS A 17 18.750 0.103 -6.853 1.00 11.23 H new ATOM 0 HA LYS A 17 18.111 -2.308 -5.523 1.00 12.23 H new ATOM 0 HB2 LYS A 17 19.604 -1.487 -8.004 1.00 53.43 H new ATOM 0 HB3 LYS A 17 19.771 -3.138 -7.441 1.00 53.43 H new ATOM 0 HG2 LYS A 17 17.196 -3.233 -7.413 1.00 4.24 H new ATOM 0 HG3 LYS A 17 17.232 -1.721 -8.299 1.00 4.24 H new ATOM 0 HD2 LYS A 17 18.609 -2.784 -10.074 1.00 0.12 H new ATOM 0 HD3 LYS A 17 18.603 -4.294 -9.184 1.00 0.12 H new ATOM 0 HE2 LYS A 17 16.011 -2.937 -9.981 1.00 42.35 H new ATOM 0 HE3 LYS A 17 16.870 -3.975 -11.102 1.00 42.35 H new ATOM 0 HZ1 LYS A 17 15.196 -5.201 -9.880 1.00 23.20 H new ATOM 0 HZ2 LYS A 17 16.742 -5.781 -9.486 1.00 23.20 H new ATOM 0 HZ3 LYS A 17 15.910 -4.775 -8.399 1.00 23.20 H new ATOM 277 N LYS A 18 21.193 -1.228 -5.231 1.00 65.32 N ATOM 278 CA LYS A 18 22.447 -1.425 -4.512 1.00 52.54 C ATOM 279 C LYS A 18 22.251 -1.225 -3.013 1.00 20.21 C ATOM 280 O LYS A 18 22.936 -1.847 -2.200 1.00 15.33 O ATOM 281 CB LYS A 18 23.513 -0.457 -5.031 1.00 70.03 C ATOM 282 CG LYS A 18 23.054 0.990 -5.070 1.00 53.24 C ATOM 283 CD LYS A 18 24.226 1.950 -4.956 1.00 52.53 C ATOM 284 CE LYS A 18 25.104 1.908 -6.197 1.00 62.32 C ATOM 285 NZ LYS A 18 24.550 2.744 -7.298 1.00 24.11 N ATOM 0 H LYS A 18 21.143 -0.358 -5.761 1.00 65.32 H new ATOM 0 HA LYS A 18 22.779 -2.449 -4.684 1.00 52.54 H new ATOM 0 HB2 LYS A 18 24.398 -0.532 -4.399 1.00 70.03 H new ATOM 0 HB3 LYS A 18 23.811 -0.762 -6.034 1.00 70.03 H new ATOM 0 HG2 LYS A 18 22.518 1.178 -6.000 1.00 53.24 H new ATOM 0 HG3 LYS A 18 22.353 1.172 -4.256 1.00 53.24 H new ATOM 0 HD2 LYS A 18 23.854 2.964 -4.806 1.00 52.53 H new ATOM 0 HD3 LYS A 18 24.821 1.696 -4.079 1.00 52.53 H new ATOM 0 HE2 LYS A 18 26.105 2.257 -5.945 1.00 62.32 H new ATOM 0 HE3 LYS A 18 25.202 0.877 -6.538 1.00 62.32 H new ATOM 0 HZ1 LYS A 18 25.219 2.757 -8.094 1.00 24.11 H new ATOM 0 HZ2 LYS A 18 23.643 2.345 -7.614 1.00 24.11 H new ATOM 0 HZ3 LYS A 18 24.401 3.715 -6.956 1.00 24.11 H new ATOM 299 N TYR A 19 21.312 -0.357 -2.654 1.00 4.41 N ATOM 300 CA TYR A 19 21.027 -0.075 -1.252 1.00 24.31 C ATOM 301 C TYR A 19 19.750 -0.778 -0.804 1.00 33.31 C ATOM 302 O TYR A 19 19.116 -0.376 0.172 1.00 54.02 O ATOM 303 CB TYR A 19 20.898 1.432 -1.029 1.00 4.44 C ATOM 304 CG TYR A 19 22.225 2.158 -1.011 1.00 71.31 C ATOM 305 CD1 TYR A 19 22.993 2.215 0.145 1.00 13.34 C ATOM 306 CD2 TYR A 19 22.711 2.785 -2.152 1.00 20.21 C ATOM 307 CE1 TYR A 19 24.205 2.878 0.166 1.00 72.51 C ATOM 308 CE2 TYR A 19 23.923 3.448 -2.141 1.00 52.10 C ATOM 309 CZ TYR A 19 24.666 3.492 -0.980 1.00 13.13 C ATOM 310 OH TYR A 19 25.873 4.152 -0.964 1.00 23.43 O ATOM 0 H TYR A 19 20.735 0.164 -3.315 1.00 4.41 H new ATOM 0 HA TYR A 19 21.857 -0.454 -0.656 1.00 24.31 H new ATOM 0 HB2 TYR A 19 20.273 1.855 -1.815 1.00 4.44 H new ATOM 0 HB3 TYR A 19 20.384 1.608 -0.084 1.00 4.44 H new ATOM 0 HD1 TYR A 19 22.637 1.733 1.043 1.00 13.34 H new ATOM 0 HD2 TYR A 19 22.131 2.753 -3.063 1.00 20.21 H new ATOM 0 HE1 TYR A 19 24.788 2.915 1.074 1.00 72.51 H new ATOM 0 HE2 TYR A 19 24.287 3.929 -3.037 1.00 52.10 H new ATOM 0 HH TYR A 19 26.052 4.528 -1.851 1.00 23.43 H new ATOM 320 N TYR A 20 19.378 -1.831 -1.524 1.00 24.24 N ATOM 321 CA TYR A 20 18.176 -2.591 -1.203 1.00 12.42 C ATOM 322 C TYR A 20 18.361 -3.386 0.086 1.00 1.41 C ATOM 323 O TYR A 20 17.395 -3.694 0.784 1.00 0.13 O ATOM 324 CB TYR A 20 17.823 -3.536 -2.352 1.00 74.11 C ATOM 325 CG TYR A 20 16.364 -3.490 -2.748 1.00 1.20 C ATOM 326 CD1 TYR A 20 15.365 -3.411 -1.785 1.00 60.24 C ATOM 327 CD2 TYR A 20 15.985 -3.525 -4.084 1.00 71.51 C ATOM 328 CE1 TYR A 20 14.031 -3.369 -2.142 1.00 61.32 C ATOM 329 CE2 TYR A 20 14.654 -3.482 -4.450 1.00 74.51 C ATOM 330 CZ TYR A 20 13.680 -3.405 -3.476 1.00 4.33 C ATOM 331 OH TYR A 20 12.353 -3.363 -3.836 1.00 61.12 O ATOM 0 H TYR A 20 19.892 -2.177 -2.334 1.00 24.24 H new ATOM 0 HA TYR A 20 17.359 -1.885 -1.058 1.00 12.42 H new ATOM 0 HB2 TYR A 20 18.434 -3.285 -3.219 1.00 74.11 H new ATOM 0 HB3 TYR A 20 18.081 -4.555 -2.065 1.00 74.11 H new ATOM 0 HD1 TYR A 20 15.636 -3.382 -0.740 1.00 60.24 H new ATOM 0 HD2 TYR A 20 16.744 -3.587 -4.850 1.00 71.51 H new ATOM 0 HE1 TYR A 20 13.267 -3.308 -1.381 1.00 61.32 H new ATOM 0 HE2 TYR A 20 14.377 -3.509 -5.494 1.00 74.51 H new ATOM 0 HH TYR A 20 12.278 -3.396 -4.813 1.00 61.12 H new ATOM 341 N LYS A 21 19.611 -3.714 0.396 1.00 34.31 N ATOM 342 CA LYS A 21 19.926 -4.472 1.601 1.00 4.33 C ATOM 343 C LYS A 21 19.833 -3.587 2.840 1.00 14.32 C ATOM 344 O LYS A 21 19.952 -4.067 3.967 1.00 73.31 O ATOM 345 CB LYS A 21 21.329 -5.074 1.497 1.00 63.11 C ATOM 346 CG LYS A 21 21.432 -6.204 0.487 1.00 24.23 C ATOM 347 CD LYS A 21 20.750 -7.465 0.990 1.00 22.34 C ATOM 348 CE LYS A 21 21.696 -8.316 1.824 1.00 11.24 C ATOM 349 NZ LYS A 21 21.066 -9.599 2.242 1.00 70.15 N ATOM 0 H LYS A 21 20.422 -3.467 -0.171 1.00 34.31 H new ATOM 0 HA LYS A 21 19.197 -5.277 1.695 1.00 4.33 H new ATOM 0 HB2 LYS A 21 22.033 -4.288 1.224 1.00 63.11 H new ATOM 0 HB3 LYS A 21 21.630 -5.445 2.477 1.00 63.11 H new ATOM 0 HG2 LYS A 21 20.978 -5.894 -0.454 1.00 24.23 H new ATOM 0 HG3 LYS A 21 22.481 -6.414 0.281 1.00 24.23 H new ATOM 0 HD2 LYS A 21 19.879 -7.195 1.587 1.00 22.34 H new ATOM 0 HD3 LYS A 21 20.387 -8.047 0.142 1.00 22.34 H new ATOM 0 HE2 LYS A 21 22.598 -8.525 1.250 1.00 11.24 H new ATOM 0 HE3 LYS A 21 22.003 -7.757 2.708 1.00 11.24 H new ATOM 0 HZ1 LYS A 21 21.743 -10.150 2.808 1.00 70.15 H new ATOM 0 HZ2 LYS A 21 20.219 -9.400 2.812 1.00 70.15 H new ATOM 0 HZ3 LYS A 21 20.796 -10.144 1.399 1.00 70.15 H new ATOM 363 N GLN A 22 19.617 -2.293 2.623 1.00 22.31 N ATOM 364 CA GLN A 22 19.507 -1.343 3.723 1.00 13.41 C ATOM 365 C GLN A 22 18.086 -0.800 3.833 1.00 34.21 C ATOM 366 O GLN A 22 17.421 -0.976 4.855 1.00 62.52 O ATOM 367 CB GLN A 22 20.492 -0.189 3.529 1.00 50.33 C ATOM 368 CG GLN A 22 21.939 -0.638 3.406 1.00 71.55 C ATOM 369 CD GLN A 22 22.720 -0.452 4.692 1.00 54.35 C ATOM 370 OE1 GLN A 22 22.149 -0.452 5.783 1.00 45.40 O ATOM 371 NE2 GLN A 22 24.032 -0.291 4.570 1.00 61.44 N ATOM 0 H GLN A 22 19.515 -1.879 1.696 1.00 22.31 H new ATOM 0 HA GLN A 22 19.749 -1.867 4.648 1.00 13.41 H new ATOM 0 HB2 GLN A 22 20.215 0.367 2.633 1.00 50.33 H new ATOM 0 HB3 GLN A 22 20.404 0.498 4.370 1.00 50.33 H new ATOM 0 HG2 GLN A 22 21.966 -1.689 3.118 1.00 71.55 H new ATOM 0 HG3 GLN A 22 22.423 -0.076 2.607 1.00 71.55 H new ATOM 0 HE21 GLN A 22 24.463 -0.298 3.646 1.00 61.44 H new ATOM 0 HE22 GLN A 22 24.609 -0.160 5.401 1.00 61.44 H new ATOM 380 N ILE A 23 17.626 -0.140 2.776 1.00 60.15 N ATOM 381 CA ILE A 23 16.283 0.427 2.754 1.00 45.12 C ATOM 382 C ILE A 23 15.241 -0.613 3.150 1.00 11.44 C ATOM 383 O ILE A 23 14.620 -0.511 4.208 1.00 73.31 O ATOM 384 CB ILE A 23 15.931 0.986 1.363 1.00 40.42 C ATOM 385 CG1 ILE A 23 16.932 2.070 0.956 1.00 15.33 C ATOM 386 CG2 ILE A 23 14.513 1.538 1.357 1.00 21.23 C ATOM 387 CD1 ILE A 23 17.388 1.963 -0.482 1.00 31.42 C ATOM 0 H ILE A 23 18.163 0.016 1.923 1.00 60.15 H new ATOM 0 HA ILE A 23 16.273 1.242 3.478 1.00 45.12 H new ATOM 0 HB ILE A 23 15.987 0.175 0.637 1.00 40.42 H new ATOM 0 HG12 ILE A 23 16.479 3.049 1.113 1.00 15.33 H new ATOM 0 HG13 ILE A 23 17.802 2.013 1.610 1.00 15.33 H new ATOM 0 HG21 ILE A 23 14.279 1.929 0.367 1.00 21.23 H new ATOM 0 HG22 ILE A 23 13.812 0.742 1.608 1.00 21.23 H new ATOM 0 HG23 ILE A 23 14.431 2.338 2.092 1.00 21.23 H new ATOM 0 HD11 ILE A 23 18.096 2.763 -0.700 1.00 31.42 H new ATOM 0 HD12 ILE A 23 17.871 0.999 -0.640 1.00 31.42 H new ATOM 0 HD13 ILE A 23 16.527 2.050 -1.144 1.00 31.42 H new ATOM 399 N MET A 24 15.056 -1.613 2.295 1.00 31.14 N ATOM 400 CA MET A 24 14.090 -2.674 2.558 1.00 4.13 C ATOM 401 C MET A 24 14.380 -3.354 3.893 1.00 53.32 C ATOM 402 O MET A 24 13.479 -3.900 4.529 1.00 73.14 O ATOM 403 CB MET A 24 14.116 -3.707 1.430 1.00 31.13 C ATOM 404 CG MET A 24 13.065 -4.795 1.579 1.00 55.24 C ATOM 405 SD MET A 24 13.760 -6.360 2.142 1.00 74.44 S ATOM 406 CE MET A 24 12.384 -7.025 3.076 1.00 74.20 C ATOM 0 H MET A 24 15.562 -1.711 1.415 1.00 31.14 H new ATOM 0 HA MET A 24 13.098 -2.225 2.607 1.00 4.13 H new ATOM 0 HB2 MET A 24 13.967 -3.197 0.478 1.00 31.13 H new ATOM 0 HB3 MET A 24 15.103 -4.169 1.394 1.00 31.13 H new ATOM 0 HG2 MET A 24 12.304 -4.465 2.286 1.00 55.24 H new ATOM 0 HG3 MET A 24 12.567 -4.947 0.622 1.00 55.24 H new ATOM 0 HE1 MET A 24 12.660 -7.995 3.489 1.00 74.20 H new ATOM 0 HE2 MET A 24 12.132 -6.343 3.888 1.00 74.20 H new ATOM 0 HE3 MET A 24 11.522 -7.142 2.420 1.00 74.20 H new ATOM 416 N GLN A 25 15.641 -3.316 4.310 1.00 0.21 N ATOM 417 CA GLN A 25 16.048 -3.930 5.569 1.00 55.53 C ATOM 418 C GLN A 25 15.591 -3.089 6.757 1.00 73.23 C ATOM 419 O GLN A 25 15.443 -3.596 7.869 1.00 65.31 O ATOM 420 CB GLN A 25 17.567 -4.106 5.607 1.00 15.35 C ATOM 421 CG GLN A 25 18.088 -4.594 6.949 1.00 23.31 C ATOM 422 CD GLN A 25 17.452 -5.900 7.382 1.00 33.04 C ATOM 423 OE1 GLN A 25 16.567 -5.919 8.238 1.00 12.45 O ATOM 424 NE2 GLN A 25 17.900 -7.002 6.792 1.00 55.10 N ATOM 0 H GLN A 25 16.398 -2.867 3.795 1.00 0.21 H new ATOM 0 HA GLN A 25 15.574 -4.909 5.637 1.00 55.53 H new ATOM 0 HB2 GLN A 25 17.862 -4.814 4.833 1.00 15.35 H new ATOM 0 HB3 GLN A 25 18.041 -3.154 5.366 1.00 15.35 H new ATOM 0 HG2 GLN A 25 19.169 -4.723 6.890 1.00 23.31 H new ATOM 0 HG3 GLN A 25 17.899 -3.833 7.706 1.00 23.31 H new ATOM 0 HE21 GLN A 25 18.635 -6.941 6.087 1.00 55.10 H new ATOM 0 HE22 GLN A 25 17.509 -7.910 7.043 1.00 55.10 H new ATOM 433 N PHE A 26 15.368 -1.802 6.514 1.00 44.22 N ATOM 434 CA PHE A 26 14.930 -0.890 7.564 1.00 35.31 C ATOM 435 C PHE A 26 13.409 -0.894 7.687 1.00 54.11 C ATOM 436 O PHE A 26 12.864 -1.065 8.778 1.00 51.50 O ATOM 437 CB PHE A 26 15.426 0.528 7.278 1.00 50.42 C ATOM 438 CG PHE A 26 16.914 0.682 7.415 1.00 32.01 C ATOM 439 CD1 PHE A 26 17.589 0.096 8.473 1.00 22.14 C ATOM 440 CD2 PHE A 26 17.637 1.412 6.486 1.00 71.14 C ATOM 441 CE1 PHE A 26 18.958 0.236 8.602 1.00 1.44 C ATOM 442 CE2 PHE A 26 19.006 1.556 6.609 1.00 21.42 C ATOM 443 CZ PHE A 26 19.668 0.966 7.669 1.00 55.15 C ATOM 0 H PHE A 26 15.483 -1.367 5.599 1.00 44.22 H new ATOM 0 HA PHE A 26 15.355 -1.232 8.508 1.00 35.31 H new ATOM 0 HB2 PHE A 26 15.131 0.810 6.267 1.00 50.42 H new ATOM 0 HB3 PHE A 26 14.933 1.221 7.959 1.00 50.42 H new ATOM 0 HD1 PHE A 26 17.039 -0.477 9.205 1.00 22.14 H new ATOM 0 HD2 PHE A 26 17.125 1.874 5.655 1.00 71.14 H new ATOM 0 HE1 PHE A 26 19.472 -0.225 9.432 1.00 1.44 H new ATOM 0 HE2 PHE A 26 19.558 2.129 5.878 1.00 21.42 H new ATOM 0 HZ PHE A 26 20.738 1.076 7.768 1.00 55.15 H new ATOM 453 N ILE A 27 12.730 -0.704 6.561 1.00 53.04 N ATOM 454 CA ILE A 27 11.272 -0.686 6.541 1.00 4.25 C ATOM 455 C ILE A 27 10.698 -1.917 7.233 1.00 21.43 C ATOM 456 O ILE A 27 9.607 -1.872 7.799 1.00 33.14 O ATOM 457 CB ILE A 27 10.729 -0.619 5.102 1.00 60.41 C ATOM 458 CG1 ILE A 27 11.034 -1.921 4.358 1.00 43.02 C ATOM 459 CG2 ILE A 27 11.325 0.571 4.365 1.00 22.31 C ATOM 460 CD1 ILE A 27 10.511 -1.943 2.939 1.00 53.22 C ATOM 0 H ILE A 27 13.166 -0.560 5.650 1.00 53.04 H new ATOM 0 HA ILE A 27 10.960 0.209 7.079 1.00 4.25 H new ATOM 0 HB ILE A 27 9.647 -0.490 5.143 1.00 60.41 H new ATOM 0 HG12 ILE A 27 12.113 -2.076 4.341 1.00 43.02 H new ATOM 0 HG13 ILE A 27 10.600 -2.755 4.909 1.00 43.02 H new ATOM 0 HG21 ILE A 27 10.931 0.604 3.349 1.00 22.31 H new ATOM 0 HG22 ILE A 27 11.062 1.491 4.887 1.00 22.31 H new ATOM 0 HG23 ILE A 27 12.410 0.471 4.330 1.00 22.31 H new ATOM 0 HD11 ILE A 27 10.763 -2.895 2.473 1.00 53.22 H new ATOM 0 HD12 ILE A 27 9.428 -1.819 2.948 1.00 53.22 H new ATOM 0 HD13 ILE A 27 10.964 -1.130 2.372 1.00 53.22 H new ATOM 472 N GLY A 28 11.443 -3.018 7.185 1.00 73.01 N ATOM 473 CA GLY A 28 10.992 -4.247 7.812 1.00 2.43 C ATOM 474 C GLY A 28 10.710 -4.073 9.291 1.00 1.35 C ATOM 475 O GLY A 28 9.978 -4.863 9.887 1.00 44.31 O ATOM 0 H GLY A 28 12.350 -3.080 6.723 1.00 73.01 H new ATOM 0 HA2 GLY A 28 10.089 -4.596 7.312 1.00 2.43 H new ATOM 0 HA3 GLY A 28 11.750 -5.019 7.678 1.00 2.43 H new ATOM 479 N GLU A 29 11.294 -3.036 9.886 1.00 75.51 N ATOM 480 CA GLU A 29 11.102 -2.764 11.306 1.00 43.05 C ATOM 481 C GLU A 29 9.952 -1.784 11.521 1.00 24.24 C ATOM 482 O GLU A 29 8.901 -2.150 12.045 1.00 51.11 O ATOM 483 CB GLU A 29 12.387 -2.202 11.917 1.00 22.03 C ATOM 484 CG GLU A 29 13.644 -2.927 11.466 1.00 50.01 C ATOM 485 CD GLU A 29 13.719 -4.347 11.991 1.00 34.52 C ATOM 486 OE1 GLU A 29 13.181 -4.602 13.090 1.00 63.15 O ATOM 487 OE2 GLU A 29 14.314 -5.204 11.305 1.00 41.10 O ATOM 0 H GLU A 29 11.903 -2.372 9.407 1.00 75.51 H new ATOM 0 HA GLU A 29 10.853 -3.703 11.800 1.00 43.05 H new ATOM 0 HB2 GLU A 29 12.473 -1.147 11.655 1.00 22.03 H new ATOM 0 HB3 GLU A 29 12.317 -2.256 13.003 1.00 22.03 H new ATOM 0 HG2 GLU A 29 13.678 -2.944 10.377 1.00 50.01 H new ATOM 0 HG3 GLU A 29 14.520 -2.372 11.803 1.00 50.01 H new ATOM 494 N GLY A 30 10.162 -0.536 11.114 1.00 53.10 N ATOM 495 CA GLY A 30 9.135 0.478 11.272 1.00 63.24 C ATOM 496 C GLY A 30 9.673 1.882 11.081 1.00 2.13 C ATOM 497 O GLY A 30 9.243 2.816 11.759 1.00 62.41 O ATOM 0 H GLY A 30 11.024 -0.209 10.678 1.00 53.10 H new ATOM 0 HA2 GLY A 30 8.336 0.297 10.553 1.00 63.24 H new ATOM 0 HA3 GLY A 30 8.694 0.393 12.265 1.00 63.24 H new ATOM 501 N TRP A 31 10.617 2.032 10.159 1.00 53.21 N ATOM 502 CA TRP A 31 11.215 3.333 9.883 1.00 5.31 C ATOM 503 C TRP A 31 10.148 4.355 9.506 1.00 22.22 C ATOM 504 O TRP A 31 8.960 4.037 9.461 1.00 22.22 O ATOM 505 CB TRP A 31 12.246 3.215 8.759 1.00 52.42 C ATOM 506 CG TRP A 31 13.646 3.014 9.255 1.00 72.03 C ATOM 507 CD1 TRP A 31 14.053 2.153 10.234 1.00 75.14 C ATOM 508 CD2 TRP A 31 14.823 3.689 8.797 1.00 75.33 C ATOM 509 NE1 TRP A 31 15.411 2.252 10.412 1.00 64.33 N ATOM 510 CE2 TRP A 31 15.907 3.186 9.542 1.00 44.33 C ATOM 511 CE3 TRP A 31 15.066 4.667 7.829 1.00 72.33 C ATOM 512 CZ2 TRP A 31 17.212 3.631 9.348 1.00 65.11 C ATOM 513 CZ3 TRP A 31 16.362 5.107 7.638 1.00 53.12 C ATOM 514 CH2 TRP A 31 17.422 4.589 8.394 1.00 52.13 C ATOM 0 H TRP A 31 10.985 1.269 9.590 1.00 53.21 H new ATOM 0 HA TRP A 31 11.714 3.675 10.790 1.00 5.31 H new ATOM 0 HB2 TRP A 31 11.974 2.381 8.113 1.00 52.42 H new ATOM 0 HB3 TRP A 31 12.211 4.117 8.147 1.00 52.42 H new ATOM 0 HD1 TRP A 31 13.402 1.492 10.787 1.00 75.14 H new ATOM 0 HE1 TRP A 31 15.961 1.717 11.084 1.00 64.33 H new ATOM 0 HE3 TRP A 31 14.256 5.072 7.241 1.00 72.33 H new ATOM 0 HZ2 TRP A 31 18.030 3.234 9.930 1.00 65.11 H new ATOM 0 HZ3 TRP A 31 16.561 5.863 6.893 1.00 53.12 H new ATOM 0 HH2 TRP A 31 18.424 4.953 8.220 1.00 52.13 H new ATOM 525 N ALA A 32 10.579 5.583 9.236 1.00 24.50 N ATOM 526 CA ALA A 32 9.660 6.650 8.861 1.00 61.33 C ATOM 527 C ALA A 32 9.387 6.637 7.361 1.00 71.44 C ATOM 528 O ALA A 32 9.752 5.691 6.662 1.00 20.51 O ATOM 529 CB ALA A 32 10.217 8.000 9.286 1.00 45.11 C ATOM 0 H ALA A 32 11.559 5.863 9.270 1.00 24.50 H new ATOM 0 HA ALA A 32 8.715 6.480 9.377 1.00 61.33 H new ATOM 0 HB1 ALA A 32 9.520 8.788 8.999 1.00 45.11 H new ATOM 0 HB2 ALA A 32 10.355 8.013 10.367 1.00 45.11 H new ATOM 0 HB3 ALA A 32 11.176 8.168 8.796 1.00 45.11 H new ATOM 535 N ILE A 33 8.742 7.691 6.872 1.00 25.11 N ATOM 536 CA ILE A 33 8.421 7.800 5.455 1.00 61.24 C ATOM 537 C ILE A 33 9.384 8.744 4.743 1.00 2.35 C ATOM 538 O ILE A 33 9.548 8.678 3.526 1.00 4.51 O ATOM 539 CB ILE A 33 6.980 8.298 5.241 1.00 54.12 C ATOM 540 CG1 ILE A 33 6.586 8.171 3.768 1.00 70.03 C ATOM 541 CG2 ILE A 33 6.842 9.739 5.709 1.00 45.21 C ATOM 542 CD1 ILE A 33 6.591 6.745 3.262 1.00 42.53 C ATOM 0 H ILE A 33 8.432 8.482 7.437 1.00 25.11 H new ATOM 0 HA ILE A 33 8.518 6.800 5.032 1.00 61.24 H new ATOM 0 HB ILE A 33 6.306 7.678 5.833 1.00 54.12 H new ATOM 0 HG12 ILE A 33 5.591 8.594 3.629 1.00 70.03 H new ATOM 0 HG13 ILE A 33 7.272 8.765 3.164 1.00 70.03 H new ATOM 0 HG21 ILE A 33 5.818 10.076 5.551 1.00 45.21 H new ATOM 0 HG22 ILE A 33 7.085 9.802 6.770 1.00 45.21 H new ATOM 0 HG23 ILE A 33 7.524 10.373 5.142 1.00 45.21 H new ATOM 0 HD11 ILE A 33 6.302 6.731 2.211 1.00 42.53 H new ATOM 0 HD12 ILE A 33 7.591 6.324 3.369 1.00 42.53 H new ATOM 0 HD13 ILE A 33 5.884 6.151 3.841 1.00 42.53 H new ATOM 554 N ASN A 34 10.020 9.622 5.513 1.00 62.30 N ATOM 555 CA ASN A 34 10.969 10.580 4.957 1.00 70.52 C ATOM 556 C ASN A 34 12.371 10.338 5.507 1.00 64.03 C ATOM 557 O ASN A 34 13.216 11.234 5.500 1.00 21.30 O ATOM 558 CB ASN A 34 10.525 12.010 5.271 1.00 61.40 C ATOM 559 CG ASN A 34 9.123 12.303 4.772 1.00 23.32 C ATOM 560 OD1 ASN A 34 8.865 12.287 3.569 1.00 52.23 O ATOM 561 ND2 ASN A 34 8.210 12.572 5.698 1.00 3.02 N ATOM 0 H ASN A 34 9.895 9.690 6.523 1.00 62.30 H new ATOM 0 HA ASN A 34 10.994 10.444 3.876 1.00 70.52 H new ATOM 0 HB2 ASN A 34 10.566 12.172 6.348 1.00 61.40 H new ATOM 0 HB3 ASN A 34 11.224 12.713 4.817 1.00 61.40 H new ATOM 0 HD21 ASN A 34 7.249 12.777 5.423 1.00 3.02 H new ATOM 0 HD22 ASN A 34 8.469 12.574 6.684 1.00 3.02 H new ATOM 568 N LYS A 35 12.613 9.121 5.982 1.00 10.03 N ATOM 569 CA LYS A 35 13.913 8.759 6.535 1.00 71.04 C ATOM 570 C LYS A 35 14.790 8.101 5.474 1.00 4.15 C ATOM 571 O LYS A 35 15.912 8.542 5.223 1.00 2.31 O ATOM 572 CB LYS A 35 13.739 7.814 7.726 1.00 53.13 C ATOM 573 CG LYS A 35 13.481 8.532 9.039 1.00 14.11 C ATOM 574 CD LYS A 35 14.769 8.761 9.812 1.00 73.10 C ATOM 575 CE LYS A 35 14.497 9.008 11.288 1.00 73.30 C ATOM 576 NZ LYS A 35 15.527 9.891 11.902 1.00 54.03 N ATOM 0 H LYS A 35 11.925 8.368 5.995 1.00 10.03 H new ATOM 0 HA LYS A 35 14.404 9.672 6.873 1.00 71.04 H new ATOM 0 HB2 LYS A 35 12.910 7.136 7.523 1.00 53.13 H new ATOM 0 HB3 LYS A 35 14.635 7.201 7.827 1.00 53.13 H new ATOM 0 HG2 LYS A 35 12.998 9.489 8.842 1.00 14.11 H new ATOM 0 HG3 LYS A 35 12.791 7.946 9.646 1.00 14.11 H new ATOM 0 HD2 LYS A 35 15.420 7.894 9.701 1.00 73.10 H new ATOM 0 HD3 LYS A 35 15.300 9.615 9.391 1.00 73.10 H new ATOM 0 HE2 LYS A 35 13.513 9.462 11.405 1.00 73.30 H new ATOM 0 HE3 LYS A 35 14.473 8.055 11.817 1.00 73.30 H new ATOM 0 HZ1 LYS A 35 15.306 10.035 12.908 1.00 54.03 H new ATOM 0 HZ2 LYS A 35 16.463 9.446 11.813 1.00 54.03 H new ATOM 0 HZ3 LYS A 35 15.533 10.809 11.414 1.00 54.03 H new ATOM 590 N ILE A 36 14.272 7.046 4.856 1.00 60.25 N ATOM 591 CA ILE A 36 15.008 6.330 3.821 1.00 60.11 C ATOM 592 C ILE A 36 15.554 7.291 2.770 1.00 74.42 C ATOM 593 O ILE A 36 16.648 7.092 2.242 1.00 3.40 O ATOM 594 CB ILE A 36 14.124 5.276 3.128 1.00 52.52 C ATOM 595 CG1 ILE A 36 12.749 5.865 2.805 1.00 41.52 C ATOM 596 CG2 ILE A 36 13.984 4.042 4.006 1.00 62.25 C ATOM 597 CD1 ILE A 36 11.898 4.970 1.933 1.00 75.51 C ATOM 0 H ILE A 36 13.346 6.668 5.054 1.00 60.25 H new ATOM 0 HA ILE A 36 15.839 5.826 4.316 1.00 60.11 H new ATOM 0 HB ILE A 36 14.601 4.981 2.193 1.00 52.52 H new ATOM 0 HG12 ILE A 36 12.219 6.061 3.737 1.00 41.52 H new ATOM 0 HG13 ILE A 36 12.882 6.825 2.306 1.00 41.52 H new ATOM 0 HG21 ILE A 36 13.357 3.307 3.503 1.00 62.25 H new ATOM 0 HG22 ILE A 36 14.969 3.613 4.191 1.00 62.25 H new ATOM 0 HG23 ILE A 36 13.526 4.321 4.955 1.00 62.25 H new ATOM 0 HD11 ILE A 36 10.938 5.451 1.745 1.00 75.51 H new ATOM 0 HD12 ILE A 36 12.407 4.794 0.986 1.00 75.51 H new ATOM 0 HD13 ILE A 36 11.734 4.019 2.439 1.00 75.51 H new ATOM 609 N ILE A 37 14.784 8.332 2.472 1.00 2.10 N ATOM 610 CA ILE A 37 15.192 9.325 1.486 1.00 11.32 C ATOM 611 C ILE A 37 16.426 10.089 1.954 1.00 41.25 C ATOM 612 O ILE A 37 17.396 10.237 1.210 1.00 61.42 O ATOM 613 CB ILE A 37 14.060 10.329 1.197 1.00 70.24 C ATOM 614 CG1 ILE A 37 12.826 9.599 0.661 1.00 24.14 C ATOM 615 CG2 ILE A 37 14.529 11.385 0.207 1.00 74.55 C ATOM 616 CD1 ILE A 37 11.819 9.247 1.734 1.00 5.41 C ATOM 0 H ILE A 37 13.875 8.510 2.899 1.00 2.10 H new ATOM 0 HA ILE A 37 15.428 8.783 0.571 1.00 11.32 H new ATOM 0 HB ILE A 37 13.789 10.827 2.128 1.00 70.24 H new ATOM 0 HG12 ILE A 37 12.342 10.224 -0.090 1.00 24.14 H new ATOM 0 HG13 ILE A 37 13.144 8.685 0.159 1.00 24.14 H new ATOM 0 HG21 ILE A 37 13.718 12.087 0.013 1.00 74.55 H new ATOM 0 HG22 ILE A 37 15.382 11.921 0.624 1.00 74.55 H new ATOM 0 HG23 ILE A 37 14.824 10.904 -0.726 1.00 74.55 H new ATOM 0 HD11 ILE A 37 10.971 8.732 1.282 1.00 5.41 H new ATOM 0 HD12 ILE A 37 12.287 8.597 2.473 1.00 5.41 H new ATOM 0 HD13 ILE A 37 11.472 10.159 2.221 1.00 5.41 H new ATOM 628 N ASP A 38 16.383 10.572 3.191 1.00 61.45 N ATOM 629 CA ASP A 38 17.499 11.318 3.759 1.00 3.22 C ATOM 630 C ASP A 38 18.685 10.398 4.033 1.00 42.54 C ATOM 631 O ASP A 38 19.831 10.846 4.087 1.00 14.20 O ATOM 632 CB ASP A 38 17.069 12.014 5.051 1.00 3.35 C ATOM 633 CG ASP A 38 17.960 13.191 5.399 1.00 13.11 C ATOM 634 OD1 ASP A 38 18.036 14.137 4.587 1.00 21.25 O ATOM 635 OD2 ASP A 38 18.581 13.166 6.482 1.00 31.14 O ATOM 0 H ASP A 38 15.587 10.460 3.819 1.00 61.45 H new ATOM 0 HA ASP A 38 17.807 12.071 3.034 1.00 3.22 H new ATOM 0 HB2 ASP A 38 16.040 12.359 4.949 1.00 3.35 H new ATOM 0 HB3 ASP A 38 17.085 11.295 5.870 1.00 3.35 H new ATOM 640 N TRP A 39 18.402 9.112 4.205 1.00 42.53 N ATOM 641 CA TRP A 39 19.446 8.130 4.474 1.00 71.22 C ATOM 642 C TRP A 39 20.328 7.923 3.247 1.00 32.44 C ATOM 643 O TRP A 39 21.555 7.973 3.339 1.00 53.25 O ATOM 644 CB TRP A 39 18.824 6.799 4.901 1.00 3.20 C ATOM 645 CG TRP A 39 19.836 5.786 5.344 1.00 70.22 C ATOM 646 CD1 TRP A 39 20.342 5.629 6.603 1.00 61.05 C ATOM 647 CD2 TRP A 39 20.465 4.791 4.529 1.00 23.33 C ATOM 648 NE1 TRP A 39 21.248 4.596 6.619 1.00 3.25 N ATOM 649 CE2 TRP A 39 21.341 4.065 5.360 1.00 21.03 C ATOM 650 CE3 TRP A 39 20.373 4.441 3.180 1.00 73.44 C ATOM 651 CZ2 TRP A 39 22.118 3.013 4.884 1.00 61.44 C ATOM 652 CZ3 TRP A 39 21.145 3.396 2.708 1.00 52.10 C ATOM 653 CH2 TRP A 39 22.008 2.691 3.558 1.00 54.50 C ATOM 0 H TRP A 39 17.459 8.725 4.163 1.00 42.53 H new ATOM 0 HA TRP A 39 20.068 8.510 5.285 1.00 71.22 H new ATOM 0 HB2 TRP A 39 18.121 6.979 5.714 1.00 3.20 H new ATOM 0 HB3 TRP A 39 18.251 6.390 4.069 1.00 3.20 H new ATOM 0 HD1 TRP A 39 20.070 6.228 7.459 1.00 61.05 H new ATOM 0 HE1 TRP A 39 21.767 4.276 7.437 1.00 3.25 H new ATOM 0 HE3 TRP A 39 19.710 4.977 2.517 1.00 73.44 H new ATOM 0 HZ2 TRP A 39 22.784 2.470 5.538 1.00 61.44 H new ATOM 0 HZ3 TRP A 39 21.082 3.118 1.666 1.00 52.10 H new ATOM 0 HH2 TRP A 39 22.597 1.878 3.159 1.00 54.50 H new ATOM 664 N ILE A 40 19.696 7.690 2.102 1.00 32.41 N ATOM 665 CA ILE A 40 20.424 7.476 0.858 1.00 43.32 C ATOM 666 C ILE A 40 21.139 8.748 0.414 1.00 54.30 C ATOM 667 O ILE A 40 22.305 8.714 0.021 1.00 11.21 O ATOM 668 CB ILE A 40 19.487 7.007 -0.270 1.00 54.23 C ATOM 669 CG1 ILE A 40 18.780 5.711 0.131 1.00 75.14 C ATOM 670 CG2 ILE A 40 20.267 6.814 -1.562 1.00 22.43 C ATOM 671 CD1 ILE A 40 17.548 5.414 -0.696 1.00 30.10 C ATOM 0 H ILE A 40 18.681 7.645 2.010 1.00 32.41 H new ATOM 0 HA ILE A 40 21.161 6.697 1.054 1.00 43.32 H new ATOM 0 HB ILE A 40 18.731 7.775 -0.437 1.00 54.23 H new ATOM 0 HG12 ILE A 40 19.480 4.881 0.037 1.00 75.14 H new ATOM 0 HG13 ILE A 40 18.497 5.771 1.182 1.00 75.14 H new ATOM 0 HG21 ILE A 40 19.590 6.482 -2.349 1.00 22.43 H new ATOM 0 HG22 ILE A 40 20.728 7.758 -1.853 1.00 22.43 H new ATOM 0 HG23 ILE A 40 21.043 6.063 -1.410 1.00 22.43 H new ATOM 0 HD11 ILE A 40 17.098 4.481 -0.357 1.00 30.10 H new ATOM 0 HD12 ILE A 40 16.829 6.226 -0.583 1.00 30.10 H new ATOM 0 HD13 ILE A 40 17.828 5.321 -1.745 1.00 30.10 H new ATOM 683 N LYS A 41 20.431 9.871 0.481 1.00 44.32 N ATOM 684 CA LYS A 41 20.997 11.157 0.089 1.00 23.22 C ATOM 685 C LYS A 41 22.250 11.469 0.901 1.00 44.54 C ATOM 686 O LYS A 41 23.151 12.163 0.428 1.00 5.15 O ATOM 687 CB LYS A 41 19.964 12.270 0.277 1.00 43.33 C ATOM 688 CG LYS A 41 19.896 13.240 -0.891 1.00 21.53 C ATOM 689 CD LYS A 41 19.500 14.634 -0.435 1.00 72.13 C ATOM 690 CE LYS A 41 19.048 15.495 -1.605 1.00 61.10 C ATOM 691 NZ LYS A 41 20.154 15.744 -2.570 1.00 64.34 N ATOM 0 H LYS A 41 19.464 9.917 0.803 1.00 44.32 H new ATOM 0 HA LYS A 41 21.272 11.100 -0.964 1.00 23.22 H new ATOM 0 HB2 LYS A 41 18.981 11.821 0.424 1.00 43.33 H new ATOM 0 HB3 LYS A 41 20.200 12.824 1.185 1.00 43.33 H new ATOM 0 HG2 LYS A 41 20.865 13.280 -1.389 1.00 21.53 H new ATOM 0 HG3 LYS A 41 19.176 12.878 -1.625 1.00 21.53 H new ATOM 0 HD2 LYS A 41 18.697 14.564 0.298 1.00 72.13 H new ATOM 0 HD3 LYS A 41 20.345 15.109 0.063 1.00 72.13 H new ATOM 0 HE2 LYS A 41 18.221 15.004 -2.119 1.00 61.10 H new ATOM 0 HE3 LYS A 41 18.671 16.447 -1.231 1.00 61.10 H new ATOM 0 HZ1 LYS A 41 19.815 16.362 -3.335 1.00 64.34 H new ATOM 0 HZ2 LYS A 41 20.947 16.204 -2.078 1.00 64.34 H new ATOM 0 HZ3 LYS A 41 20.474 14.840 -2.972 1.00 64.34 H new ATOM 705 N LYS A 42 22.302 10.953 2.124 1.00 62.55 N ATOM 706 CA LYS A 42 23.446 11.174 3.000 1.00 31.34 C ATOM 707 C LYS A 42 24.435 10.016 2.907 1.00 41.41 C ATOM 708 O LYS A 42 25.219 9.780 3.827 1.00 13.31 O ATOM 709 CB LYS A 42 22.979 11.344 4.448 1.00 44.00 C ATOM 710 CG LYS A 42 22.666 12.783 4.821 1.00 63.22 C ATOM 711 CD LYS A 42 23.881 13.485 5.403 1.00 23.14 C ATOM 712 CE LYS A 42 24.851 13.917 4.314 1.00 13.41 C ATOM 713 NZ LYS A 42 25.882 12.878 4.045 1.00 25.10 N ATOM 0 H LYS A 42 21.564 10.378 2.531 1.00 62.55 H new ATOM 0 HA LYS A 42 23.949 12.085 2.676 1.00 31.34 H new ATOM 0 HB2 LYS A 42 22.090 10.734 4.608 1.00 44.00 H new ATOM 0 HB3 LYS A 42 23.751 10.964 5.117 1.00 44.00 H new ATOM 0 HG2 LYS A 42 22.321 13.322 3.938 1.00 63.22 H new ATOM 0 HG3 LYS A 42 21.851 12.803 5.545 1.00 63.22 H new ATOM 0 HD2 LYS A 42 23.560 14.357 5.973 1.00 23.14 H new ATOM 0 HD3 LYS A 42 24.389 12.818 6.100 1.00 23.14 H new ATOM 0 HE2 LYS A 42 24.299 14.126 3.398 1.00 13.41 H new ATOM 0 HE3 LYS A 42 25.340 14.845 4.610 1.00 13.41 H new ATOM 0 HZ1 LYS A 42 26.789 13.173 4.460 1.00 25.10 H new ATOM 0 HZ2 LYS A 42 25.585 11.976 4.468 1.00 25.10 H new ATOM 0 HZ3 LYS A 42 25.994 12.758 3.018 1.00 25.10 H new ATOM 727 N HIS A 43 24.395 9.298 1.789 1.00 12.10 N ATOM 728 CA HIS A 43 25.290 8.166 1.575 1.00 54.42 C ATOM 729 C HIS A 43 26.041 8.310 0.255 1.00 51.13 C ATOM 730 O HIS A 43 27.224 7.981 0.164 1.00 71.41 O ATOM 731 CB HIS A 43 24.501 6.856 1.586 1.00 1.42 C ATOM 732 CG HIS A 43 24.541 6.145 2.903 1.00 24.43 C ATOM 733 ND1 HIS A 43 25.085 4.888 3.063 1.00 23.41 N ATOM 734 CD2 HIS A 43 24.103 6.521 4.127 1.00 12.42 C ATOM 735 CE1 HIS A 43 24.978 4.521 4.328 1.00 51.32 C ATOM 736 NE2 HIS A 43 24.386 5.495 4.995 1.00 54.41 N ATOM 0 H HIS A 43 23.753 9.480 1.018 1.00 12.10 H new ATOM 0 HA HIS A 43 26.017 8.150 2.387 1.00 54.42 H new ATOM 0 HB2 HIS A 43 23.463 7.064 1.326 1.00 1.42 H new ATOM 0 HB3 HIS A 43 24.897 6.196 0.814 1.00 1.42 H new ATOM 0 HD2 HIS A 43 23.620 7.455 4.375 1.00 12.42 H new ATOM 0 HE1 HIS A 43 25.317 3.584 4.745 1.00 51.32 H new ATOM 0 HE2 HIS A 43 24.173 5.487 5.993 1.00 54.41 H new ATOM 744 N ILE A 44 25.346 8.803 -0.765 1.00 63.12 N ATOM 745 CA ILE A 44 25.948 8.990 -2.079 1.00 44.14 C ATOM 746 C ILE A 44 26.663 10.334 -2.170 1.00 52.24 C ATOM 747 O ILE A 44 27.024 10.785 -3.258 1.00 15.35 O ATOM 748 CB ILE A 44 24.894 8.905 -3.199 1.00 21.01 C ATOM 749 CG1 ILE A 44 23.826 9.984 -3.007 1.00 22.33 C ATOM 750 CG2 ILE A 44 24.260 7.522 -3.225 1.00 14.51 C ATOM 751 CD1 ILE A 44 22.766 9.983 -4.085 1.00 74.12 C ATOM 0 H ILE A 44 24.366 9.080 -0.706 1.00 63.12 H new ATOM 0 HA ILE A 44 26.672 8.186 -2.211 1.00 44.14 H new ATOM 0 HB ILE A 44 25.387 9.075 -4.156 1.00 21.01 H new ATOM 0 HG12 ILE A 44 23.347 9.842 -2.038 1.00 22.33 H new ATOM 0 HG13 ILE A 44 24.308 10.961 -2.984 1.00 22.33 H new ATOM 0 HG21 ILE A 44 23.517 7.477 -4.022 1.00 14.51 H new ATOM 0 HG22 ILE A 44 25.030 6.772 -3.404 1.00 14.51 H new ATOM 0 HG23 ILE A 44 23.778 7.325 -2.268 1.00 14.51 H new ATOM 0 HD11 ILE A 44 22.043 10.773 -3.885 1.00 74.12 H new ATOM 0 HD12 ILE A 44 23.233 10.156 -5.055 1.00 74.12 H new ATOM 0 HD13 ILE A 44 22.257 9.019 -4.094 1.00 74.12 H new TER 763 ILE A 44