USER MOD reduce.3.24.130724 H: found=0, std=0, add=386, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 384 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+ 162:sc= -0.0294 (180deg=-0.263) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot -99:sc= -0.528 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.33 X(o=-0.33,f=-0.56) USER MOD Single : A 24 MET CE :methyl -100:sc= -0.197 (180deg=-1.74!) USER MOD Single : A 25 GLN : amide:sc= -0.0519 K(o=-0.052,f=-1.3) USER MOD Single : A 29 GLN : amide:sc=-0.00186 X(o=-0.0019,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0654 USER MOD Single : A 35 GLN : amide:sc= -0.0714 X(o=-0.071,f=0.41) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0375) USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -2.470 1.124 0.644 1.00 64.42 N HETATM 2 CN FME A 1 -2.446 2.437 0.202 1.00 34.23 C HETATM 3 O1 FME A 1 -1.436 3.088 0.073 1.00 34.34 O HETATM 4 CA FME A 1 -1.163 0.426 0.715 1.00 45.50 C HETATM 5 CB FME A 1 -0.334 0.871 1.942 1.00 11.13 C HETATM 6 CG FME A 1 1.178 0.597 1.830 1.00 54.24 C HETATM 7 SD FME A 1 2.059 1.630 3.049 1.00 53.42 S HETATM 8 CE FME A 1 3.086 2.572 1.886 1.00 53.13 C HETATM 9 C FME A 1 -1.282 -1.086 0.536 1.00 64.25 C HETATM 10 O FME A 1 -1.861 -1.794 1.358 1.00 24.14 O HETATM 0 HG3 FME A 1 1.384 -0.458 2.011 1.00 54.24 H new HETATM 0 HG2 FME A 1 1.528 0.822 0.823 1.00 54.24 H new HETATM 0 HE3 FME A 1 3.711 3.273 2.438 1.00 53.13 H new HETATM 0 HE2 FME A 1 3.720 1.887 1.323 1.00 53.13 H new HETATM 0 HE1 FME A 1 2.445 3.122 1.197 1.00 53.13 H new HETATM 0 HCN FME A 1 -3.396 2.912 -0.044 1.00 34.23 H new HETATM 0 HB3 FME A 1 -0.485 1.939 2.098 1.00 11.13 H new HETATM 0 HB2 FME A 1 -0.717 0.362 2.826 1.00 11.13 H new HETATM 0 HA FME A 1 -0.581 0.745 -0.150 1.00 45.50 H new HETATM 0 H FME A 1 -3.340 0.662 0.907 1.00 64.42 H new ATOM 20 N GLY A 2 -0.696 -1.574 -0.554 1.00 75.41 N ATOM 21 CA GLY A 2 -0.714 -2.999 -0.830 1.00 41.05 C ATOM 22 C GLY A 2 -0.381 -3.313 -2.276 1.00 34.34 C ATOM 23 O GLY A 2 0.692 -3.838 -2.573 1.00 14.43 O ATOM 0 H GLY A 2 -0.210 -1.008 -1.250 1.00 75.41 H new ATOM 0 HA2 GLY A 2 0.001 -3.501 -0.178 1.00 41.05 H new ATOM 0 HA3 GLY A 2 -1.699 -3.400 -0.592 1.00 41.05 H new ATOM 27 N ALA A 3 -1.305 -2.994 -3.177 1.00 3.15 N ATOM 28 CA ALA A 3 -1.104 -3.245 -4.598 1.00 61.22 C ATOM 29 C ALA A 3 -1.203 -1.954 -5.403 1.00 50.03 C ATOM 30 O ALA A 3 -1.850 -1.913 -6.450 1.00 52.51 O ATOM 31 CB ALA A 3 -2.116 -4.263 -5.102 1.00 54.14 C ATOM 0 H ALA A 3 -2.200 -2.561 -2.947 1.00 3.15 H new ATOM 0 HA ALA A 3 -0.101 -3.649 -4.732 1.00 61.22 H new ATOM 0 HB1 ALA A 3 -1.954 -4.441 -6.165 1.00 54.14 H new ATOM 0 HB2 ALA A 3 -1.995 -5.198 -4.555 1.00 54.14 H new ATOM 0 HB3 ALA A 3 -3.125 -3.880 -4.948 1.00 54.14 H new ATOM 37 N ILE A 4 -0.559 -0.903 -4.908 1.00 42.43 N ATOM 38 CA ILE A 4 -0.575 0.389 -5.583 1.00 2.54 C ATOM 39 C ILE A 4 0.669 0.575 -6.446 1.00 32.35 C ATOM 40 O ILE A 4 1.129 1.696 -6.656 1.00 41.31 O ATOM 41 CB ILE A 4 -0.663 1.550 -4.574 1.00 34.11 C ATOM 42 CG1 ILE A 4 -1.621 1.193 -3.435 1.00 73.24 C ATOM 43 CG2 ILE A 4 -1.113 2.825 -5.272 1.00 31.15 C ATOM 44 CD1 ILE A 4 -3.021 0.863 -3.904 1.00 51.35 C ATOM 0 H ILE A 4 -0.020 -0.920 -4.042 1.00 42.43 H new ATOM 0 HA ILE A 4 -1.460 0.401 -6.219 1.00 2.54 H new ATOM 0 HB ILE A 4 0.327 1.720 -4.151 1.00 34.11 H new ATOM 0 HG12 ILE A 4 -1.220 0.340 -2.887 1.00 73.24 H new ATOM 0 HG13 ILE A 4 -1.668 2.028 -2.736 1.00 73.24 H new ATOM 0 HG21 ILE A 4 -1.170 3.636 -4.546 1.00 31.15 H new ATOM 0 HG22 ILE A 4 -0.397 3.085 -6.051 1.00 31.15 H new ATOM 0 HG23 ILE A 4 -2.095 2.668 -5.719 1.00 31.15 H new ATOM 0 HD11 ILE A 4 -3.645 0.620 -3.044 1.00 51.35 H new ATOM 0 HD12 ILE A 4 -3.442 1.722 -4.426 1.00 51.35 H new ATOM 0 HD13 ILE A 4 -2.986 0.009 -4.580 1.00 51.35 H new ATOM 56 N ALA A 5 1.207 -0.534 -6.944 1.00 11.42 N ATOM 57 CA ALA A 5 2.395 -0.494 -7.787 1.00 51.54 C ATOM 58 C ALA A 5 2.146 -1.192 -9.120 1.00 21.54 C ATOM 59 O ALA A 5 2.641 -0.761 -10.161 1.00 71.02 O ATOM 60 CB ALA A 5 3.575 -1.130 -7.068 1.00 10.42 C ATOM 0 H ALA A 5 0.839 -1.471 -6.778 1.00 11.42 H new ATOM 0 HA ALA A 5 2.629 0.551 -7.992 1.00 51.54 H new ATOM 0 HB1 ALA A 5 4.455 -1.093 -7.710 1.00 10.42 H new ATOM 0 HB2 ALA A 5 3.775 -0.585 -6.145 1.00 10.42 H new ATOM 0 HB3 ALA A 5 3.341 -2.168 -6.833 1.00 10.42 H new ATOM 66 N LYS A 6 1.377 -2.275 -9.080 1.00 15.12 N ATOM 67 CA LYS A 6 1.061 -3.035 -10.284 1.00 12.53 C ATOM 68 C LYS A 6 -0.027 -2.340 -11.096 1.00 14.42 C ATOM 69 O LYS A 6 -0.028 -2.393 -12.326 1.00 45.24 O ATOM 70 CB LYS A 6 0.611 -4.450 -9.915 1.00 65.21 C ATOM 71 CG LYS A 6 1.504 -5.123 -8.887 1.00 21.40 C ATOM 72 CD LYS A 6 2.888 -5.403 -9.448 1.00 4.41 C ATOM 73 CE LYS A 6 3.671 -6.351 -8.553 1.00 24.00 C ATOM 74 NZ LYS A 6 3.098 -7.725 -8.564 1.00 75.13 N ATOM 0 H LYS A 6 0.961 -2.646 -8.226 1.00 15.12 H new ATOM 0 HA LYS A 6 1.963 -3.094 -10.893 1.00 12.53 H new ATOM 0 HB2 LYS A 6 -0.407 -4.409 -9.528 1.00 65.21 H new ATOM 0 HB3 LYS A 6 0.585 -5.061 -10.817 1.00 65.21 H new ATOM 0 HG2 LYS A 6 1.589 -4.487 -8.006 1.00 21.40 H new ATOM 0 HG3 LYS A 6 1.046 -6.057 -8.562 1.00 21.40 H new ATOM 0 HD2 LYS A 6 2.797 -5.834 -10.445 1.00 4.41 H new ATOM 0 HD3 LYS A 6 3.435 -4.466 -9.554 1.00 4.41 H new ATOM 0 HE2 LYS A 6 4.709 -6.388 -8.883 1.00 24.00 H new ATOM 0 HE3 LYS A 6 3.675 -5.967 -7.533 1.00 24.00 H new ATOM 0 HZ1 LYS A 6 3.805 -8.399 -8.206 1.00 75.13 H new ATOM 0 HZ2 LYS A 6 2.254 -7.754 -7.957 1.00 75.13 H new ATOM 0 HZ3 LYS A 6 2.835 -7.984 -9.536 1.00 75.13 H new ATOM 88 N LEU A 7 -0.952 -1.687 -10.400 1.00 75.44 N ATOM 89 CA LEU A 7 -2.046 -0.980 -11.057 1.00 52.13 C ATOM 90 C LEU A 7 -1.592 0.392 -11.544 1.00 53.53 C ATOM 91 O LEU A 7 -1.891 0.794 -12.669 1.00 63.32 O ATOM 92 CB LEU A 7 -3.230 -0.828 -10.100 1.00 64.40 C ATOM 93 CG LEU A 7 -3.534 -2.036 -9.213 1.00 12.01 C ATOM 94 CD1 LEU A 7 -4.496 -1.651 -8.099 1.00 70.35 C ATOM 95 CD2 LEU A 7 -4.105 -3.177 -10.043 1.00 1.23 C ATOM 0 H LEU A 7 -0.966 -1.633 -9.382 1.00 75.44 H new ATOM 0 HA LEU A 7 -2.358 -1.567 -11.921 1.00 52.13 H new ATOM 0 HB2 LEU A 7 -3.044 0.032 -9.457 1.00 64.40 H new ATOM 0 HB3 LEU A 7 -4.120 -0.600 -10.687 1.00 64.40 H new ATOM 0 HG LEU A 7 -2.602 -2.374 -8.760 1.00 12.01 H new ATOM 0 HD11 LEU A 7 -4.701 -2.523 -7.478 1.00 70.35 H new ATOM 0 HD12 LEU A 7 -4.050 -0.867 -7.488 1.00 70.35 H new ATOM 0 HD13 LEU A 7 -5.428 -1.287 -8.532 1.00 70.35 H new ATOM 0 HD21 LEU A 7 -4.315 -4.028 -9.395 1.00 1.23 H new ATOM 0 HD22 LEU A 7 -5.027 -2.851 -10.524 1.00 1.23 H new ATOM 0 HD23 LEU A 7 -3.382 -3.470 -10.804 1.00 1.23 H new ATOM 107 N VAL A 8 -0.867 1.108 -10.690 1.00 72.21 N ATOM 108 CA VAL A 8 -0.369 2.434 -11.034 1.00 42.12 C ATOM 109 C VAL A 8 0.685 2.357 -12.133 1.00 2.00 C ATOM 110 O VAL A 8 0.898 3.318 -12.871 1.00 43.32 O ATOM 111 CB VAL A 8 0.235 3.142 -9.807 1.00 45.31 C ATOM 112 CG1 VAL A 8 0.804 4.498 -10.199 1.00 30.31 C ATOM 113 CG2 VAL A 8 -0.808 3.290 -8.710 1.00 60.41 C ATOM 0 H VAL A 8 -0.612 0.791 -9.755 1.00 72.21 H new ATOM 0 HA VAL A 8 -1.222 3.010 -11.393 1.00 42.12 H new ATOM 0 HB VAL A 8 1.050 2.530 -9.421 1.00 45.31 H new ATOM 0 HG11 VAL A 8 1.226 4.983 -9.319 1.00 30.31 H new ATOM 0 HG12 VAL A 8 1.584 4.362 -10.948 1.00 30.31 H new ATOM 0 HG13 VAL A 8 0.010 5.121 -10.611 1.00 30.31 H new ATOM 0 HG21 VAL A 8 -0.364 3.792 -7.851 1.00 60.41 H new ATOM 0 HG22 VAL A 8 -1.646 3.880 -9.082 1.00 60.41 H new ATOM 0 HG23 VAL A 8 -1.163 2.304 -8.410 1.00 60.41 H new ATOM 123 N ALA A 9 1.342 1.206 -12.236 1.00 11.23 N ATOM 124 CA ALA A 9 2.372 1.002 -13.246 1.00 44.33 C ATOM 125 C ALA A 9 1.825 1.253 -14.647 1.00 52.32 C ATOM 126 O ALA A 9 2.576 1.563 -15.573 1.00 33.45 O ATOM 127 CB ALA A 9 2.941 -0.405 -13.144 1.00 34.50 C ATOM 0 H ALA A 9 1.179 0.401 -11.632 1.00 11.23 H new ATOM 0 HA ALA A 9 3.172 1.719 -13.063 1.00 44.33 H new ATOM 0 HB1 ALA A 9 3.709 -0.543 -13.905 1.00 34.50 H new ATOM 0 HB2 ALA A 9 3.378 -0.550 -12.156 1.00 34.50 H new ATOM 0 HB3 ALA A 9 2.144 -1.132 -13.298 1.00 34.50 H new ATOM 133 N LYS A 10 0.512 1.117 -14.797 1.00 54.51 N ATOM 134 CA LYS A 10 -0.138 1.330 -16.085 1.00 61.11 C ATOM 135 C LYS A 10 -1.052 2.550 -16.039 1.00 11.12 C ATOM 136 O LYS A 10 -1.181 3.279 -17.023 1.00 13.05 O ATOM 137 CB LYS A 10 -0.943 0.091 -16.484 1.00 10.00 C ATOM 138 CG LYS A 10 -0.173 -1.210 -16.332 1.00 14.54 C ATOM 139 CD LYS A 10 1.071 -1.226 -17.203 1.00 61.52 C ATOM 140 CE LYS A 10 1.682 -2.618 -17.276 1.00 12.43 C ATOM 141 NZ LYS A 10 2.626 -2.750 -18.420 1.00 0.13 N ATOM 0 H LYS A 10 -0.124 0.860 -14.042 1.00 54.51 H new ATOM 0 HA LYS A 10 0.638 1.508 -16.830 1.00 61.11 H new ATOM 0 HB2 LYS A 10 -1.845 0.043 -15.875 1.00 10.00 H new ATOM 0 HB3 LYS A 10 -1.264 0.195 -17.521 1.00 10.00 H new ATOM 0 HG2 LYS A 10 0.111 -1.346 -15.288 1.00 14.54 H new ATOM 0 HG3 LYS A 10 -0.816 -2.048 -16.600 1.00 14.54 H new ATOM 0 HD2 LYS A 10 0.818 -0.885 -18.207 1.00 61.52 H new ATOM 0 HD3 LYS A 10 1.805 -0.526 -16.804 1.00 61.52 H new ATOM 0 HE2 LYS A 10 2.207 -2.833 -16.345 1.00 12.43 H new ATOM 0 HE3 LYS A 10 0.888 -3.358 -17.373 1.00 12.43 H new ATOM 0 HZ1 LYS A 10 3.021 -3.712 -18.435 1.00 0.13 H new ATOM 0 HZ2 LYS A 10 2.120 -2.569 -19.310 1.00 0.13 H new ATOM 0 HZ3 LYS A 10 3.398 -2.061 -18.315 1.00 0.13 H new ATOM 155 N PHE A 11 -1.683 2.767 -14.890 1.00 14.52 N ATOM 156 CA PHE A 11 -2.585 3.900 -14.715 1.00 52.15 C ATOM 157 C PHE A 11 -1.802 5.188 -14.478 1.00 64.33 C ATOM 158 O PHE A 11 -1.815 6.097 -15.307 1.00 0.12 O ATOM 159 CB PHE A 11 -3.537 3.646 -13.545 1.00 21.14 C ATOM 160 CG PHE A 11 -4.439 2.463 -13.751 1.00 63.41 C ATOM 161 CD1 PHE A 11 -5.042 2.240 -14.979 1.00 2.43 C ATOM 162 CD2 PHE A 11 -4.683 1.572 -12.718 1.00 41.30 C ATOM 163 CE1 PHE A 11 -5.873 1.153 -15.171 1.00 24.20 C ATOM 164 CE2 PHE A 11 -5.513 0.483 -12.905 1.00 24.45 C ATOM 165 CZ PHE A 11 -6.107 0.272 -14.133 1.00 53.11 C ATOM 0 H PHE A 11 -1.587 2.173 -14.066 1.00 14.52 H new ATOM 0 HA PHE A 11 -3.167 4.013 -15.630 1.00 52.15 H new ATOM 0 HB2 PHE A 11 -2.952 3.493 -12.638 1.00 21.14 H new ATOM 0 HB3 PHE A 11 -4.148 4.535 -13.385 1.00 21.14 H new ATOM 0 HD1 PHE A 11 -4.860 2.924 -15.795 1.00 2.43 H new ATOM 0 HD2 PHE A 11 -4.219 1.731 -11.756 1.00 41.30 H new ATOM 0 HE1 PHE A 11 -6.339 0.992 -16.132 1.00 24.20 H new ATOM 0 HE2 PHE A 11 -5.697 -0.202 -12.091 1.00 24.45 H new ATOM 0 HZ PHE A 11 -6.753 -0.580 -14.282 1.00 53.11 H new ATOM 175 N GLY A 12 -1.119 5.257 -13.339 1.00 53.11 N ATOM 176 CA GLY A 12 -0.340 6.437 -13.012 1.00 20.21 C ATOM 177 C GLY A 12 -0.811 7.108 -11.737 1.00 32.31 C ATOM 178 O GLY A 12 -1.825 6.716 -11.160 1.00 33.53 O ATOM 0 H GLY A 12 -1.091 4.517 -12.637 1.00 53.11 H new ATOM 0 HA2 GLY A 12 0.709 6.159 -12.906 1.00 20.21 H new ATOM 0 HA3 GLY A 12 -0.400 7.148 -13.836 1.00 20.21 H new ATOM 182 N TRP A 13 -0.074 8.120 -11.296 1.00 5.11 N ATOM 183 CA TRP A 13 -0.421 8.846 -10.079 1.00 72.24 C ATOM 184 C TRP A 13 -1.701 9.652 -10.273 1.00 61.33 C ATOM 185 O TRP A 13 -2.650 9.551 -9.496 1.00 0.05 O ATOM 186 CB TRP A 13 0.724 9.774 -9.670 1.00 34.22 C ATOM 187 CG TRP A 13 2.077 9.247 -10.041 1.00 52.31 C ATOM 188 CD1 TRP A 13 2.983 9.834 -10.877 1.00 44.20 C ATOM 189 CD2 TRP A 13 2.675 8.027 -9.591 1.00 32.14 C ATOM 190 NE1 TRP A 13 4.109 9.052 -10.973 1.00 41.13 N ATOM 191 CE2 TRP A 13 3.945 7.938 -10.193 1.00 1.30 C ATOM 192 CE3 TRP A 13 2.262 7.002 -8.736 1.00 30.44 C ATOM 193 CZ2 TRP A 13 4.802 6.865 -9.967 1.00 64.32 C ATOM 194 CZ3 TRP A 13 3.114 5.937 -8.513 1.00 32.42 C ATOM 195 CH2 TRP A 13 4.372 5.875 -9.126 1.00 24.13 C ATOM 0 H TRP A 13 0.768 8.457 -11.762 1.00 5.11 H new ATOM 0 HA TRP A 13 -0.589 8.117 -9.286 1.00 72.24 H new ATOM 0 HB2 TRP A 13 0.579 10.747 -10.140 1.00 34.22 H new ATOM 0 HB3 TRP A 13 0.687 9.932 -8.592 1.00 34.22 H new ATOM 0 HD1 TRP A 13 2.836 10.774 -11.388 1.00 44.20 H new ATOM 0 HE1 TRP A 13 4.933 9.266 -11.534 1.00 41.13 H new ATOM 0 HE3 TRP A 13 1.294 7.041 -8.258 1.00 30.44 H new ATOM 0 HZ2 TRP A 13 5.772 6.815 -10.439 1.00 64.32 H new ATOM 0 HZ3 TRP A 13 2.805 5.139 -7.855 1.00 32.42 H new ATOM 0 HH2 TRP A 13 5.015 5.029 -8.931 1.00 24.13 H new ATOM 206 N PRO A 14 -1.730 10.471 -11.335 1.00 14.23 N ATOM 207 CA PRO A 14 -2.889 11.310 -11.655 1.00 71.13 C ATOM 208 C PRO A 14 -4.084 10.491 -12.131 1.00 62.54 C ATOM 209 O PRO A 14 -5.187 11.015 -12.285 1.00 72.31 O ATOM 210 CB PRO A 14 -2.375 12.210 -12.782 1.00 21.23 C ATOM 211 CG PRO A 14 -1.271 11.433 -13.413 1.00 12.41 C ATOM 212 CD PRO A 14 -0.635 10.642 -12.304 1.00 20.21 C ATOM 0 HA PRO A 14 -3.249 11.857 -10.784 1.00 71.13 H new ATOM 0 HB2 PRO A 14 -3.163 12.433 -13.501 1.00 21.23 H new ATOM 0 HB3 PRO A 14 -2.017 13.164 -12.395 1.00 21.23 H new ATOM 0 HG2 PRO A 14 -1.654 10.774 -14.193 1.00 12.41 H new ATOM 0 HG3 PRO A 14 -0.546 12.097 -13.884 1.00 12.41 H new ATOM 0 HD2 PRO A 14 -0.259 9.682 -12.659 1.00 20.21 H new ATOM 0 HD3 PRO A 14 0.210 11.173 -11.866 1.00 20.21 H new ATOM 220 N PHE A 15 -3.857 9.202 -12.363 1.00 20.21 N ATOM 221 CA PHE A 15 -4.915 8.310 -12.822 1.00 72.32 C ATOM 222 C PHE A 15 -5.453 7.466 -11.670 1.00 71.24 C ATOM 223 O PHE A 15 -6.664 7.296 -11.524 1.00 0.40 O ATOM 224 CB PHE A 15 -4.396 7.399 -13.937 1.00 41.51 C ATOM 225 CG PHE A 15 -5.454 6.996 -14.923 1.00 54.15 C ATOM 226 CD1 PHE A 15 -6.279 5.911 -14.670 1.00 45.44 C ATOM 227 CD2 PHE A 15 -5.626 7.702 -16.103 1.00 63.03 C ATOM 228 CE1 PHE A 15 -7.253 5.538 -15.577 1.00 23.32 C ATOM 229 CE2 PHE A 15 -6.599 7.333 -17.013 1.00 44.24 C ATOM 230 CZ PHE A 15 -7.414 6.250 -16.749 1.00 42.20 C ATOM 0 H PHE A 15 -2.950 8.752 -12.241 1.00 20.21 H new ATOM 0 HA PHE A 15 -5.728 8.922 -13.212 1.00 72.32 H new ATOM 0 HB2 PHE A 15 -3.592 7.909 -14.467 1.00 41.51 H new ATOM 0 HB3 PHE A 15 -3.965 6.502 -13.492 1.00 41.51 H new ATOM 0 HD1 PHE A 15 -6.159 5.351 -13.754 1.00 45.44 H new ATOM 0 HD2 PHE A 15 -4.992 8.551 -16.314 1.00 63.03 H new ATOM 0 HE1 PHE A 15 -7.888 4.690 -15.369 1.00 23.32 H new ATOM 0 HE2 PHE A 15 -6.722 7.891 -17.929 1.00 44.24 H new ATOM 0 HZ PHE A 15 -8.176 5.960 -17.458 1.00 42.20 H new ATOM 240 N ILE A 16 -4.545 6.939 -10.856 1.00 63.25 N ATOM 241 CA ILE A 16 -4.927 6.113 -9.718 1.00 13.22 C ATOM 242 C ILE A 16 -5.693 6.928 -8.681 1.00 20.33 C ATOM 243 O ILE A 16 -6.546 6.400 -7.966 1.00 41.15 O ATOM 244 CB ILE A 16 -3.697 5.475 -9.046 1.00 42.04 C ATOM 245 CG1 ILE A 16 -4.133 4.397 -8.052 1.00 61.34 C ATOM 246 CG2 ILE A 16 -2.862 6.539 -8.350 1.00 12.24 C ATOM 247 CD1 ILE A 16 -4.338 3.038 -8.686 1.00 11.43 C ATOM 0 H ILE A 16 -3.539 7.070 -10.964 1.00 63.25 H new ATOM 0 HA ILE A 16 -5.570 5.322 -10.104 1.00 13.22 H new ATOM 0 HB ILE A 16 -3.084 5.006 -9.815 1.00 42.04 H new ATOM 0 HG12 ILE A 16 -3.382 4.313 -7.267 1.00 61.34 H new ATOM 0 HG13 ILE A 16 -5.061 4.709 -7.573 1.00 61.34 H new ATOM 0 HG21 ILE A 16 -1.996 6.072 -7.880 1.00 12.24 H new ATOM 0 HG22 ILE A 16 -2.526 7.274 -9.082 1.00 12.24 H new ATOM 0 HG23 ILE A 16 -3.465 7.035 -7.589 1.00 12.24 H new ATOM 0 HD11 ILE A 16 -4.646 2.323 -7.923 1.00 11.43 H new ATOM 0 HD12 ILE A 16 -5.111 3.107 -9.452 1.00 11.43 H new ATOM 0 HD13 ILE A 16 -3.405 2.704 -9.140 1.00 11.43 H new ATOM 259 N LYS A 17 -5.384 8.218 -8.604 1.00 72.22 N ATOM 260 CA LYS A 17 -6.045 9.108 -7.657 1.00 44.21 C ATOM 261 C LYS A 17 -7.467 9.424 -8.108 1.00 32.41 C ATOM 262 O LYS A 17 -8.302 9.852 -7.311 1.00 2.14 O ATOM 263 CB LYS A 17 -5.247 10.405 -7.504 1.00 53.51 C ATOM 264 CG LYS A 17 -5.372 11.340 -8.695 1.00 64.22 C ATOM 265 CD LYS A 17 -4.477 12.559 -8.543 1.00 74.13 C ATOM 266 CE LYS A 17 -5.025 13.526 -7.504 1.00 63.34 C ATOM 267 NZ LYS A 17 -4.223 14.779 -7.436 1.00 72.14 N ATOM 0 H LYS A 17 -4.680 8.671 -9.186 1.00 72.22 H new ATOM 0 HA LYS A 17 -6.093 8.601 -6.693 1.00 44.21 H new ATOM 0 HB2 LYS A 17 -5.584 10.925 -6.607 1.00 53.51 H new ATOM 0 HB3 LYS A 17 -4.196 10.159 -7.354 1.00 53.51 H new ATOM 0 HG2 LYS A 17 -5.108 10.805 -9.608 1.00 64.22 H new ATOM 0 HG3 LYS A 17 -6.409 11.659 -8.801 1.00 64.22 H new ATOM 0 HD2 LYS A 17 -3.475 12.242 -8.254 1.00 74.13 H new ATOM 0 HD3 LYS A 17 -4.386 13.067 -9.503 1.00 74.13 H new ATOM 0 HE2 LYS A 17 -6.060 13.770 -7.745 1.00 63.34 H new ATOM 0 HE3 LYS A 17 -5.030 13.044 -6.526 1.00 63.34 H new ATOM 0 HZ1 LYS A 17 -4.628 15.412 -6.717 1.00 72.14 H new ATOM 0 HZ2 LYS A 17 -3.241 14.549 -7.182 1.00 72.14 H new ATOM 0 HZ3 LYS A 17 -4.239 15.252 -8.362 1.00 72.14 H new ATOM 281 N LYS A 18 -7.738 9.208 -9.391 1.00 31.44 N ATOM 282 CA LYS A 18 -9.060 9.466 -9.948 1.00 35.21 C ATOM 283 C LYS A 18 -10.036 8.356 -9.571 1.00 32.34 C ATOM 284 O LYS A 18 -11.246 8.576 -9.502 1.00 24.52 O ATOM 285 CB LYS A 18 -8.979 9.592 -11.471 1.00 20.31 C ATOM 286 CG LYS A 18 -8.338 10.886 -11.941 1.00 1.13 C ATOM 287 CD LYS A 18 -8.131 10.892 -13.446 1.00 72.41 C ATOM 288 CE LYS A 18 -7.980 12.307 -13.983 1.00 20.23 C ATOM 289 NZ LYS A 18 -7.746 12.320 -15.453 1.00 51.33 N ATOM 0 H LYS A 18 -7.059 8.855 -10.065 1.00 31.44 H new ATOM 0 HA LYS A 18 -9.425 10.404 -9.531 1.00 35.21 H new ATOM 0 HB2 LYS A 18 -8.411 8.750 -11.867 1.00 20.31 H new ATOM 0 HB3 LYS A 18 -9.984 9.522 -11.887 1.00 20.31 H new ATOM 0 HG2 LYS A 18 -8.967 11.729 -11.656 1.00 1.13 H new ATOM 0 HG3 LYS A 18 -7.379 11.021 -11.441 1.00 1.13 H new ATOM 0 HD2 LYS A 18 -7.243 10.311 -13.694 1.00 72.41 H new ATOM 0 HD3 LYS A 18 -8.976 10.406 -13.932 1.00 72.41 H new ATOM 0 HE2 LYS A 18 -8.878 12.880 -13.753 1.00 20.23 H new ATOM 0 HE3 LYS A 18 -7.149 12.800 -13.479 1.00 20.23 H new ATOM 0 HZ1 LYS A 18 -7.648 13.302 -15.780 1.00 51.33 H new ATOM 0 HZ2 LYS A 18 -6.875 11.794 -15.671 1.00 51.33 H new ATOM 0 HZ3 LYS A 18 -8.551 11.872 -15.937 1.00 51.33 H new ATOM 303 N PHE A 19 -9.503 7.163 -9.326 1.00 1.44 N ATOM 304 CA PHE A 19 -10.327 6.019 -8.954 1.00 61.05 C ATOM 305 C PHE A 19 -9.757 5.314 -7.727 1.00 14.02 C ATOM 306 O PHE A 19 -9.954 4.113 -7.540 1.00 64.14 O ATOM 307 CB PHE A 19 -10.426 5.035 -10.122 1.00 24.33 C ATOM 308 CG PHE A 19 -11.446 5.427 -11.152 1.00 30.32 C ATOM 309 CD1 PHE A 19 -11.180 6.439 -12.060 1.00 22.13 C ATOM 310 CD2 PHE A 19 -12.672 4.783 -11.212 1.00 3.22 C ATOM 311 CE1 PHE A 19 -12.117 6.802 -13.009 1.00 65.11 C ATOM 312 CE2 PHE A 19 -13.612 5.142 -12.159 1.00 60.42 C ATOM 313 CZ PHE A 19 -13.335 6.153 -13.058 1.00 64.11 C ATOM 0 H PHE A 19 -8.504 6.964 -9.378 1.00 1.44 H new ATOM 0 HA PHE A 19 -11.324 6.385 -8.710 1.00 61.05 H new ATOM 0 HB2 PHE A 19 -9.450 4.953 -10.601 1.00 24.33 H new ATOM 0 HB3 PHE A 19 -10.674 4.047 -9.734 1.00 24.33 H new ATOM 0 HD1 PHE A 19 -10.229 6.950 -12.026 1.00 22.13 H new ATOM 0 HD2 PHE A 19 -12.895 3.992 -10.511 1.00 3.22 H new ATOM 0 HE1 PHE A 19 -11.897 7.592 -13.711 1.00 65.11 H new ATOM 0 HE2 PHE A 19 -14.563 4.632 -12.196 1.00 60.42 H new ATOM 0 HZ PHE A 19 -14.069 6.436 -13.798 1.00 64.11 H new ATOM 323 N TYR A 20 -9.051 6.069 -6.893 1.00 52.41 N ATOM 324 CA TYR A 20 -8.450 5.518 -5.685 1.00 31.43 C ATOM 325 C TYR A 20 -9.523 5.036 -4.713 1.00 55.13 C ATOM 326 O TYR A 20 -9.279 4.162 -3.882 1.00 24.14 O ATOM 327 CB TYR A 20 -7.565 6.565 -5.006 1.00 71.42 C ATOM 328 CG TYR A 20 -6.737 6.012 -3.868 1.00 73.00 C ATOM 329 CD1 TYR A 20 -5.532 5.364 -4.111 1.00 32.05 C ATOM 330 CD2 TYR A 20 -7.160 6.137 -2.551 1.00 33.24 C ATOM 331 CE1 TYR A 20 -4.773 4.857 -3.074 1.00 22.21 C ATOM 332 CE2 TYR A 20 -6.407 5.634 -1.508 1.00 3.13 C ATOM 333 CZ TYR A 20 -5.214 4.995 -1.774 1.00 61.24 C ATOM 334 OH TYR A 20 -4.461 4.491 -0.738 1.00 50.34 O ATOM 0 H TYR A 20 -8.881 7.065 -7.032 1.00 52.41 H new ATOM 0 HA TYR A 20 -7.836 4.665 -5.973 1.00 31.43 H new ATOM 0 HB2 TYR A 20 -6.899 7.003 -5.749 1.00 71.42 H new ATOM 0 HB3 TYR A 20 -8.194 7.371 -4.628 1.00 71.42 H new ATOM 0 HD1 TYR A 20 -5.183 5.255 -5.127 1.00 32.05 H new ATOM 0 HD2 TYR A 20 -8.094 6.636 -2.339 1.00 33.24 H new ATOM 0 HE1 TYR A 20 -3.839 4.355 -3.280 1.00 22.21 H new ATOM 0 HE2 TYR A 20 -6.751 5.740 -0.490 1.00 3.13 H new ATOM 0 HH TYR A 20 -4.823 3.623 -0.463 1.00 50.34 H new ATOM 344 N LYS A 21 -10.715 5.613 -4.825 1.00 51.03 N ATOM 345 CA LYS A 21 -11.829 5.244 -3.960 1.00 20.41 C ATOM 346 C LYS A 21 -12.291 3.819 -4.246 1.00 72.54 C ATOM 347 O LYS A 21 -12.726 3.105 -3.343 1.00 64.40 O ATOM 348 CB LYS A 21 -12.994 6.217 -4.150 1.00 53.15 C ATOM 349 CG LYS A 21 -14.059 6.110 -3.072 1.00 42.04 C ATOM 350 CD LYS A 21 -14.876 7.387 -2.967 1.00 22.24 C ATOM 351 CE LYS A 21 -15.988 7.424 -4.004 1.00 1.44 C ATOM 352 NZ LYS A 21 -16.361 8.820 -4.366 1.00 71.44 N ATOM 0 H LYS A 21 -10.934 6.339 -5.507 1.00 51.03 H new ATOM 0 HA LYS A 21 -11.486 5.296 -2.927 1.00 20.41 H new ATOM 0 HB2 LYS A 21 -12.606 7.236 -4.166 1.00 53.15 H new ATOM 0 HB3 LYS A 21 -13.453 6.035 -5.122 1.00 53.15 H new ATOM 0 HG2 LYS A 21 -14.719 5.272 -3.294 1.00 42.04 H new ATOM 0 HG3 LYS A 21 -13.587 5.899 -2.112 1.00 42.04 H new ATOM 0 HD2 LYS A 21 -15.306 7.464 -1.968 1.00 22.24 H new ATOM 0 HD3 LYS A 21 -14.223 8.250 -3.101 1.00 22.24 H new ATOM 0 HE2 LYS A 21 -15.669 6.890 -4.899 1.00 1.44 H new ATOM 0 HE3 LYS A 21 -16.863 6.903 -3.617 1.00 1.44 H new ATOM 0 HZ1 LYS A 21 -17.122 8.803 -5.075 1.00 71.44 H new ATOM 0 HZ2 LYS A 21 -16.690 9.323 -3.517 1.00 71.44 H new ATOM 0 HZ3 LYS A 21 -15.532 9.310 -4.759 1.00 71.44 H new ATOM 366 N GLN A 22 -12.193 3.412 -5.508 1.00 31.31 N ATOM 367 CA GLN A 22 -12.601 2.071 -5.912 1.00 2.23 C ATOM 368 C GLN A 22 -11.437 1.092 -5.802 1.00 3.00 C ATOM 369 O GLN A 22 -11.550 0.048 -5.159 1.00 1.01 O ATOM 370 CB GLN A 22 -13.135 2.088 -7.345 1.00 34.13 C ATOM 371 CG GLN A 22 -14.498 2.749 -7.478 1.00 44.22 C ATOM 372 CD GLN A 22 -15.509 2.208 -6.487 1.00 61.20 C ATOM 373 OE1 GLN A 22 -15.568 1.003 -6.238 1.00 41.40 O ATOM 374 NE2 GLN A 22 -16.312 3.097 -5.915 1.00 2.24 N ATOM 0 H GLN A 22 -11.835 3.991 -6.268 1.00 31.31 H new ATOM 0 HA GLN A 22 -13.394 1.742 -5.240 1.00 2.23 H new ATOM 0 HB2 GLN A 22 -12.423 2.611 -7.983 1.00 34.13 H new ATOM 0 HB3 GLN A 22 -13.200 1.064 -7.712 1.00 34.13 H new ATOM 0 HG2 GLN A 22 -14.392 3.824 -7.332 1.00 44.22 H new ATOM 0 HG3 GLN A 22 -14.872 2.600 -8.491 1.00 44.22 H new ATOM 0 HE21 GLN A 22 -16.228 4.086 -6.151 1.00 2.24 H new ATOM 0 HE22 GLN A 22 -17.013 2.791 -5.240 1.00 2.24 H new ATOM 383 N ILE A 23 -10.319 1.436 -6.434 1.00 34.33 N ATOM 384 CA ILE A 23 -9.135 0.587 -6.406 1.00 62.11 C ATOM 385 C ILE A 23 -8.761 0.211 -4.976 1.00 73.23 C ATOM 386 O ILE A 23 -8.676 -0.969 -4.636 1.00 45.14 O ATOM 387 CB ILE A 23 -7.931 1.278 -7.074 1.00 74.22 C ATOM 388 CG1 ILE A 23 -8.255 1.618 -8.531 1.00 23.34 C ATOM 389 CG2 ILE A 23 -6.699 0.390 -6.993 1.00 4.02 C ATOM 390 CD1 ILE A 23 -7.708 2.957 -8.974 1.00 73.32 C ATOM 0 H ILE A 23 -10.209 2.296 -6.971 1.00 34.33 H new ATOM 0 HA ILE A 23 -9.382 -0.316 -6.964 1.00 62.11 H new ATOM 0 HB ILE A 23 -7.721 2.206 -6.542 1.00 74.22 H new ATOM 0 HG12 ILE A 23 -7.851 0.838 -9.176 1.00 23.34 H new ATOM 0 HG13 ILE A 23 -9.337 1.614 -8.665 1.00 23.34 H new ATOM 0 HG21 ILE A 23 -5.857 0.892 -7.469 1.00 4.02 H new ATOM 0 HG22 ILE A 23 -6.460 0.193 -5.948 1.00 4.02 H new ATOM 0 HG23 ILE A 23 -6.896 -0.553 -7.504 1.00 4.02 H new ATOM 0 HD11 ILE A 23 -7.975 3.132 -10.016 1.00 73.32 H new ATOM 0 HD12 ILE A 23 -8.131 3.746 -8.353 1.00 73.32 H new ATOM 0 HD13 ILE A 23 -6.623 2.958 -8.872 1.00 73.32 H new ATOM 402 N MET A 24 -8.542 1.222 -4.142 1.00 41.03 N ATOM 403 CA MET A 24 -8.181 0.997 -2.747 1.00 44.25 C ATOM 404 C MET A 24 -9.234 0.147 -2.043 1.00 43.53 C ATOM 405 O MET A 24 -8.942 -0.521 -1.052 1.00 15.21 O ATOM 406 CB MET A 24 -8.016 2.333 -2.019 1.00 63.44 C ATOM 407 CG MET A 24 -7.539 2.187 -0.583 1.00 50.04 C ATOM 408 SD MET A 24 -5.864 1.528 -0.471 1.00 13.42 S ATOM 409 CE MET A 24 -5.879 0.846 1.185 1.00 14.32 C ATOM 0 H MET A 24 -8.608 2.205 -4.408 1.00 41.03 H new ATOM 0 HA MET A 24 -7.233 0.460 -2.725 1.00 44.25 H new ATOM 0 HB2 MET A 24 -7.306 2.951 -2.568 1.00 63.44 H new ATOM 0 HB3 MET A 24 -8.970 2.861 -2.025 1.00 63.44 H new ATOM 0 HG2 MET A 24 -7.576 3.159 -0.091 1.00 50.04 H new ATOM 0 HG3 MET A 24 -8.221 1.530 -0.043 1.00 50.04 H new ATOM 0 HE1 MET A 24 -5.389 1.540 1.869 1.00 14.32 H new ATOM 0 HE2 MET A 24 -6.909 0.688 1.504 1.00 14.32 H new ATOM 0 HE3 MET A 24 -5.348 -0.106 1.191 1.00 14.32 H new ATOM 419 N GLN A 25 -10.457 0.179 -2.562 1.00 41.12 N ATOM 420 CA GLN A 25 -11.553 -0.588 -1.981 1.00 44.14 C ATOM 421 C GLN A 25 -11.514 -2.037 -2.455 1.00 62.12 C ATOM 422 O GLN A 25 -11.944 -2.945 -1.744 1.00 23.32 O ATOM 423 CB GLN A 25 -12.896 0.045 -2.347 1.00 73.13 C ATOM 424 CG GLN A 25 -13.406 1.033 -1.311 1.00 3.34 C ATOM 425 CD GLN A 25 -13.929 0.351 -0.062 1.00 3.52 C ATOM 426 OE1 GLN A 25 -14.078 -0.870 -0.024 1.00 34.21 O ATOM 427 NE2 GLN A 25 -14.210 1.139 0.969 1.00 0.35 N ATOM 0 H GLN A 25 -10.714 0.727 -3.383 1.00 41.12 H new ATOM 0 HA GLN A 25 -11.437 -0.576 -0.897 1.00 44.14 H new ATOM 0 HB2 GLN A 25 -12.799 0.555 -3.306 1.00 73.13 H new ATOM 0 HB3 GLN A 25 -13.636 -0.744 -2.479 1.00 73.13 H new ATOM 0 HG2 GLN A 25 -12.601 1.715 -1.038 1.00 3.34 H new ATOM 0 HG3 GLN A 25 -14.200 1.637 -1.750 1.00 3.34 H new ATOM 0 HE21 GLN A 25 -14.071 2.147 0.893 1.00 0.35 H new ATOM 0 HE22 GLN A 25 -14.565 0.737 1.837 1.00 0.35 H new ATOM 436 N PHE A 26 -10.996 -2.246 -3.661 1.00 73.41 N ATOM 437 CA PHE A 26 -10.903 -3.585 -4.231 1.00 24.51 C ATOM 438 C PHE A 26 -9.775 -4.378 -3.576 1.00 1.41 C ATOM 439 O PHE A 26 -9.864 -5.597 -3.426 1.00 51.43 O ATOM 440 CB PHE A 26 -10.674 -3.505 -5.742 1.00 21.13 C ATOM 441 CG PHE A 26 -11.857 -2.973 -6.500 1.00 24.44 C ATOM 442 CD1 PHE A 26 -13.131 -3.455 -6.247 1.00 52.42 C ATOM 443 CD2 PHE A 26 -11.694 -1.993 -7.465 1.00 3.21 C ATOM 444 CE1 PHE A 26 -14.222 -2.967 -6.943 1.00 22.34 C ATOM 445 CE2 PHE A 26 -12.781 -1.501 -8.163 1.00 64.51 C ATOM 446 CZ PHE A 26 -14.046 -1.990 -7.903 1.00 21.14 C ATOM 0 H PHE A 26 -10.634 -1.506 -4.262 1.00 73.41 H new ATOM 0 HA PHE A 26 -11.845 -4.100 -4.040 1.00 24.51 H new ATOM 0 HB2 PHE A 26 -9.811 -2.868 -5.937 1.00 21.13 H new ATOM 0 HB3 PHE A 26 -10.429 -4.498 -6.117 1.00 21.13 H new ATOM 0 HD1 PHE A 26 -13.274 -4.220 -5.498 1.00 52.42 H new ATOM 0 HD2 PHE A 26 -10.707 -1.609 -7.675 1.00 3.21 H new ATOM 0 HE1 PHE A 26 -15.211 -3.350 -6.736 1.00 22.34 H new ATOM 0 HE2 PHE A 26 -12.641 -0.735 -8.911 1.00 64.51 H new ATOM 0 HZ PHE A 26 -14.896 -1.609 -8.449 1.00 21.14 H new ATOM 456 N ILE A 27 -8.715 -3.676 -3.188 1.00 71.21 N ATOM 457 CA ILE A 27 -7.570 -4.313 -2.549 1.00 34.10 C ATOM 458 C ILE A 27 -7.987 -5.044 -1.277 1.00 10.41 C ATOM 459 O ILE A 27 -7.954 -6.272 -1.215 1.00 12.22 O ATOM 460 CB ILE A 27 -6.476 -3.286 -2.203 1.00 23.51 C ATOM 461 CG1 ILE A 27 -6.004 -2.565 -3.467 1.00 55.02 C ATOM 462 CG2 ILE A 27 -5.307 -3.972 -1.511 1.00 1.44 C ATOM 463 CD1 ILE A 27 -5.319 -1.245 -3.190 1.00 30.41 C ATOM 0 H ILE A 27 -8.626 -2.667 -3.305 1.00 71.21 H new ATOM 0 HA ILE A 27 -7.169 -5.032 -3.263 1.00 34.10 H new ATOM 0 HB ILE A 27 -6.895 -2.546 -1.521 1.00 23.51 H new ATOM 0 HG12 ILE A 27 -5.318 -3.214 -4.011 1.00 55.02 H new ATOM 0 HG13 ILE A 27 -6.861 -2.391 -4.118 1.00 55.02 H new ATOM 0 HG21 ILE A 27 -4.541 -3.234 -1.272 1.00 1.44 H new ATOM 0 HG22 ILE A 27 -5.654 -4.444 -0.592 1.00 1.44 H new ATOM 0 HG23 ILE A 27 -4.887 -4.730 -2.172 1.00 1.44 H new ATOM 0 HD11 ILE A 27 -5.011 -0.790 -4.132 1.00 30.41 H new ATOM 0 HD12 ILE A 27 -6.009 -0.578 -2.673 1.00 30.41 H new ATOM 0 HD13 ILE A 27 -4.442 -1.414 -2.565 1.00 30.41 H new ATOM 475 N GLY A 28 -8.381 -4.278 -0.263 1.00 70.34 N ATOM 476 CA GLY A 28 -8.801 -4.870 0.994 1.00 64.15 C ATOM 477 C GLY A 28 -9.876 -5.922 0.809 1.00 52.04 C ATOM 478 O GLY A 28 -9.984 -6.854 1.605 1.00 71.22 O ATOM 0 H GLY A 28 -8.417 -3.259 -0.290 1.00 70.34 H new ATOM 0 HA2 GLY A 28 -7.939 -5.319 1.487 1.00 64.15 H new ATOM 0 HA3 GLY A 28 -9.173 -4.087 1.654 1.00 64.15 H new ATOM 482 N GLN A 29 -10.674 -5.771 -0.243 1.00 75.33 N ATOM 483 CA GLN A 29 -11.749 -6.715 -0.528 1.00 24.40 C ATOM 484 C GLN A 29 -11.188 -8.095 -0.857 1.00 1.00 C ATOM 485 O GLN A 29 -11.824 -9.114 -0.592 1.00 30.02 O ATOM 486 CB GLN A 29 -12.606 -6.210 -1.690 1.00 2.13 C ATOM 487 CG GLN A 29 -13.618 -7.229 -2.188 1.00 23.33 C ATOM 488 CD GLN A 29 -14.905 -6.588 -2.667 1.00 1.22 C ATOM 489 OE1 GLN A 29 -15.998 -6.985 -2.262 1.00 50.31 O ATOM 490 NE2 GLN A 29 -14.782 -5.590 -3.534 1.00 12.51 N ATOM 0 H GLN A 29 -10.597 -5.005 -0.912 1.00 75.33 H new ATOM 0 HA GLN A 29 -12.371 -6.798 0.363 1.00 24.40 H new ATOM 0 HB2 GLN A 29 -13.134 -5.309 -1.376 1.00 2.13 H new ATOM 0 HB3 GLN A 29 -11.953 -5.926 -2.515 1.00 2.13 H new ATOM 0 HG2 GLN A 29 -13.178 -7.804 -3.003 1.00 23.33 H new ATOM 0 HG3 GLN A 29 -13.844 -7.933 -1.387 1.00 23.33 H new ATOM 0 HE21 GLN A 29 -13.856 -5.294 -3.843 1.00 12.51 H new ATOM 0 HE22 GLN A 29 -15.613 -5.120 -3.891 1.00 12.51 H new ATOM 499 N GLY A 30 -9.992 -8.119 -1.437 1.00 63.51 N ATOM 500 CA GLY A 30 -9.366 -9.379 -1.793 1.00 64.34 C ATOM 501 C GLY A 30 -9.388 -9.636 -3.287 1.00 50.11 C ATOM 502 O GLY A 30 -9.472 -10.783 -3.725 1.00 64.32 O ATOM 0 H GLY A 30 -9.446 -7.289 -1.667 1.00 63.51 H new ATOM 0 HA2 GLY A 30 -8.334 -9.380 -1.442 1.00 64.34 H new ATOM 0 HA3 GLY A 30 -9.878 -10.193 -1.280 1.00 64.34 H new ATOM 506 N TRP A 31 -9.315 -8.566 -4.070 1.00 61.04 N ATOM 507 CA TRP A 31 -9.329 -8.681 -5.524 1.00 61.14 C ATOM 508 C TRP A 31 -7.924 -8.925 -6.065 1.00 33.43 C ATOM 509 O TRP A 31 -6.932 -8.586 -5.420 1.00 23.05 O ATOM 510 CB TRP A 31 -9.917 -7.416 -6.151 1.00 1.20 C ATOM 511 CG TRP A 31 -11.403 -7.481 -6.338 1.00 4.42 C ATOM 512 CD1 TRP A 31 -12.284 -8.251 -5.635 1.00 31.23 C ATOM 513 CD2 TRP A 31 -12.179 -6.747 -7.291 1.00 72.32 C ATOM 514 NE1 TRP A 31 -13.562 -8.041 -6.094 1.00 31.12 N ATOM 515 CE2 TRP A 31 -13.525 -7.122 -7.109 1.00 62.41 C ATOM 516 CE3 TRP A 31 -11.869 -5.809 -8.279 1.00 75.13 C ATOM 517 CZ2 TRP A 31 -14.556 -6.592 -7.880 1.00 21.01 C ATOM 518 CZ3 TRP A 31 -12.894 -5.284 -9.044 1.00 1.13 C ATOM 519 CH2 TRP A 31 -14.224 -5.675 -8.840 1.00 61.53 C ATOM 0 H TRP A 31 -9.246 -7.609 -3.723 1.00 61.04 H new ATOM 0 HA TRP A 31 -9.954 -9.534 -5.789 1.00 61.14 H new ATOM 0 HB2 TRP A 31 -9.674 -6.560 -5.521 1.00 1.20 H new ATOM 0 HB3 TRP A 31 -9.444 -7.244 -7.118 1.00 1.20 H new ATOM 0 HD1 TRP A 31 -12.016 -8.926 -4.836 1.00 31.23 H new ATOM 0 HE1 TRP A 31 -14.402 -8.496 -5.737 1.00 31.12 H new ATOM 0 HE3 TRP A 31 -10.847 -5.500 -8.442 1.00 75.13 H new ATOM 0 HZ2 TRP A 31 -15.581 -6.894 -7.726 1.00 21.01 H new ATOM 0 HZ3 TRP A 31 -12.666 -4.560 -9.812 1.00 1.13 H new ATOM 0 HH2 TRP A 31 -15.002 -5.244 -9.452 1.00 61.53 H new ATOM 530 N THR A 32 -7.846 -9.516 -7.253 1.00 72.22 N ATOM 531 CA THR A 32 -6.563 -9.807 -7.880 1.00 2.54 C ATOM 532 C THR A 32 -6.027 -8.589 -8.625 1.00 23.44 C ATOM 533 O THR A 32 -6.790 -7.710 -9.026 1.00 3.04 O ATOM 534 CB THR A 32 -6.671 -10.988 -8.861 1.00 74.54 C ATOM 535 OG1 THR A 32 -7.580 -10.665 -9.919 1.00 54.43 O ATOM 536 CG2 THR A 32 -7.145 -12.245 -8.146 1.00 1.42 C ATOM 0 H THR A 32 -8.657 -9.803 -7.801 1.00 72.22 H new ATOM 0 HA THR A 32 -5.873 -10.073 -7.079 1.00 2.54 H new ATOM 0 HB THR A 32 -5.681 -11.177 -9.277 1.00 74.54 H new ATOM 0 HG1 THR A 32 -7.642 -11.421 -10.540 1.00 54.43 H new ATOM 0 HG21 THR A 32 -7.214 -13.066 -8.860 1.00 1.42 H new ATOM 0 HG22 THR A 32 -6.436 -12.506 -7.360 1.00 1.42 H new ATOM 0 HG23 THR A 32 -8.125 -12.065 -7.705 1.00 1.42 H new ATOM 544 N ILE A 33 -4.711 -8.545 -8.807 1.00 74.32 N ATOM 545 CA ILE A 33 -4.074 -7.436 -9.506 1.00 74.12 C ATOM 546 C ILE A 33 -4.635 -7.280 -10.916 1.00 11.04 C ATOM 547 O ILE A 33 -4.586 -6.196 -11.498 1.00 21.32 O ATOM 548 CB ILE A 33 -2.548 -7.626 -9.591 1.00 14.01 C ATOM 549 CG1 ILE A 33 -1.960 -7.837 -8.194 1.00 54.32 C ATOM 550 CG2 ILE A 33 -1.902 -6.427 -10.268 1.00 53.32 C ATOM 551 CD1 ILE A 33 -1.622 -9.280 -7.893 1.00 2.25 C ATOM 0 H ILE A 33 -4.066 -9.264 -8.480 1.00 74.32 H new ATOM 0 HA ILE A 33 -4.288 -6.536 -8.930 1.00 74.12 H new ATOM 0 HB ILE A 33 -2.340 -8.512 -10.190 1.00 14.01 H new ATOM 0 HG12 ILE A 33 -1.059 -7.232 -8.093 1.00 54.32 H new ATOM 0 HG13 ILE A 33 -2.671 -7.476 -7.451 1.00 54.32 H new ATOM 0 HG21 ILE A 33 -0.824 -6.576 -10.321 1.00 53.32 H new ATOM 0 HG22 ILE A 33 -2.303 -6.319 -11.276 1.00 53.32 H new ATOM 0 HG23 ILE A 33 -2.116 -5.526 -9.693 1.00 53.32 H new ATOM 0 HD11 ILE A 33 -1.210 -9.355 -6.887 1.00 2.25 H new ATOM 0 HD12 ILE A 33 -2.525 -9.887 -7.962 1.00 2.25 H new ATOM 0 HD13 ILE A 33 -0.887 -9.640 -8.613 1.00 2.25 H new ATOM 563 N ASP A 34 -5.169 -8.369 -11.458 1.00 13.23 N ATOM 564 CA ASP A 34 -5.743 -8.353 -12.798 1.00 43.25 C ATOM 565 C ASP A 34 -7.197 -7.895 -12.762 1.00 14.21 C ATOM 566 O ASP A 34 -7.706 -7.337 -13.734 1.00 35.42 O ATOM 567 CB ASP A 34 -5.648 -9.741 -13.433 1.00 41.04 C ATOM 568 CG ASP A 34 -4.223 -10.257 -13.487 1.00 34.24 C ATOM 569 OD1 ASP A 34 -3.339 -9.512 -13.957 1.00 42.54 O ATOM 570 OD2 ASP A 34 -3.993 -11.407 -13.057 1.00 0.54 O ATOM 0 H ASP A 34 -5.216 -9.274 -10.990 1.00 13.23 H new ATOM 0 HA ASP A 34 -5.174 -7.646 -13.401 1.00 43.25 H new ATOM 0 HB2 ASP A 34 -6.263 -10.440 -12.866 1.00 41.04 H new ATOM 0 HB3 ASP A 34 -6.056 -9.704 -14.443 1.00 41.04 H new ATOM 575 N GLN A 35 -7.860 -8.135 -11.635 1.00 60.21 N ATOM 576 CA GLN A 35 -9.257 -7.749 -11.473 1.00 44.24 C ATOM 577 C GLN A 35 -9.425 -6.241 -11.624 1.00 11.52 C ATOM 578 O GLN A 35 -10.329 -5.773 -12.317 1.00 71.43 O ATOM 579 CB GLN A 35 -9.777 -8.198 -10.107 1.00 73.42 C ATOM 580 CG GLN A 35 -10.658 -9.436 -10.169 1.00 12.21 C ATOM 581 CD GLN A 35 -11.984 -9.175 -10.857 1.00 4.11 C ATOM 582 OE1 GLN A 35 -12.656 -8.181 -10.579 1.00 25.22 O ATOM 583 NE2 GLN A 35 -12.367 -10.068 -11.761 1.00 74.23 N ATOM 0 H GLN A 35 -7.452 -8.595 -10.821 1.00 60.21 H new ATOM 0 HA GLN A 35 -9.837 -8.241 -12.254 1.00 44.24 H new ATOM 0 HB2 GLN A 35 -8.929 -8.398 -9.452 1.00 73.42 H new ATOM 0 HB3 GLN A 35 -10.342 -7.382 -9.656 1.00 73.42 H new ATOM 0 HG2 GLN A 35 -10.128 -10.228 -10.698 1.00 12.21 H new ATOM 0 HG3 GLN A 35 -10.843 -9.797 -9.157 1.00 12.21 H new ATOM 0 HE21 GLN A 35 -11.779 -10.877 -11.960 1.00 74.23 H new ATOM 0 HE22 GLN A 35 -13.250 -9.945 -12.257 1.00 74.23 H new ATOM 592 N ILE A 36 -8.550 -5.484 -10.970 1.00 22.41 N ATOM 593 CA ILE A 36 -8.602 -4.029 -11.032 1.00 22.01 C ATOM 594 C ILE A 36 -8.134 -3.520 -12.391 1.00 51.30 C ATOM 595 O ILE A 36 -8.840 -2.764 -13.057 1.00 50.44 O ATOM 596 CB ILE A 36 -7.737 -3.387 -9.931 1.00 34.44 C ATOM 597 CG1 ILE A 36 -8.230 -3.820 -8.548 1.00 60.32 C ATOM 598 CG2 ILE A 36 -7.759 -1.871 -10.056 1.00 34.31 C ATOM 599 CD1 ILE A 36 -7.574 -5.086 -8.042 1.00 2.42 C ATOM 0 H ILE A 36 -7.797 -5.855 -10.391 1.00 22.41 H new ATOM 0 HA ILE A 36 -9.643 -3.744 -10.878 1.00 22.01 H new ATOM 0 HB ILE A 36 -6.709 -3.727 -10.053 1.00 34.44 H new ATOM 0 HG12 ILE A 36 -8.045 -3.015 -7.837 1.00 60.32 H new ATOM 0 HG13 ILE A 36 -9.309 -3.970 -8.586 1.00 60.32 H new ATOM 0 HG21 ILE A 36 -7.143 -1.432 -9.271 1.00 34.31 H new ATOM 0 HG22 ILE A 36 -7.366 -1.581 -11.030 1.00 34.31 H new ATOM 0 HG23 ILE A 36 -8.784 -1.513 -9.956 1.00 34.31 H new ATOM 0 HD11 ILE A 36 -7.971 -5.333 -7.057 1.00 2.42 H new ATOM 0 HD12 ILE A 36 -7.781 -5.904 -8.732 1.00 2.42 H new ATOM 0 HD13 ILE A 36 -6.497 -4.934 -7.971 1.00 2.42 H new ATOM 611 N GLU A 37 -6.940 -3.941 -12.796 1.00 71.11 N ATOM 612 CA GLU A 37 -6.379 -3.528 -14.077 1.00 10.21 C ATOM 613 C GLU A 37 -7.372 -3.772 -15.210 1.00 24.20 C ATOM 614 O GLU A 37 -7.383 -3.050 -16.207 1.00 75.33 O ATOM 615 CB GLU A 37 -5.076 -4.280 -14.355 1.00 21.24 C ATOM 616 CG GLU A 37 -3.838 -3.564 -13.841 1.00 52.10 C ATOM 617 CD GLU A 37 -3.260 -2.597 -14.856 1.00 71.34 C ATOM 618 OE1 GLU A 37 -2.861 -3.054 -15.948 1.00 51.55 O ATOM 619 OE2 GLU A 37 -3.206 -1.386 -14.559 1.00 53.34 O ATOM 0 H GLU A 37 -6.343 -4.567 -12.256 1.00 71.11 H new ATOM 0 HA GLU A 37 -6.169 -2.460 -14.025 1.00 10.21 H new ATOM 0 HB2 GLU A 37 -5.131 -5.267 -13.896 1.00 21.24 H new ATOM 0 HB3 GLU A 37 -4.977 -4.433 -15.430 1.00 21.24 H new ATOM 0 HG2 GLU A 37 -4.089 -3.021 -12.930 1.00 52.10 H new ATOM 0 HG3 GLU A 37 -3.081 -4.301 -13.575 1.00 52.10 H new ATOM 626 N LYS A 38 -8.203 -4.796 -15.049 1.00 53.14 N ATOM 627 CA LYS A 38 -9.201 -5.137 -16.057 1.00 23.33 C ATOM 628 C LYS A 38 -10.529 -4.448 -15.763 1.00 11.34 C ATOM 629 O LYS A 38 -11.331 -4.214 -16.667 1.00 11.13 O ATOM 630 CB LYS A 38 -9.402 -6.653 -16.111 1.00 71.34 C ATOM 631 CG LYS A 38 -8.239 -7.399 -16.743 1.00 53.00 C ATOM 632 CD LYS A 38 -8.184 -7.177 -18.245 1.00 54.22 C ATOM 633 CE LYS A 38 -9.090 -8.149 -18.986 1.00 24.22 C ATOM 634 NZ LYS A 38 -9.326 -7.725 -20.394 1.00 2.35 N ATOM 0 H LYS A 38 -8.206 -5.404 -14.230 1.00 53.14 H new ATOM 0 HA LYS A 38 -8.838 -4.789 -17.024 1.00 23.33 H new ATOM 0 HB2 LYS A 38 -9.555 -7.027 -15.099 1.00 71.34 H new ATOM 0 HB3 LYS A 38 -10.311 -6.871 -16.672 1.00 71.34 H new ATOM 0 HG2 LYS A 38 -7.304 -7.067 -16.291 1.00 53.00 H new ATOM 0 HG3 LYS A 38 -8.333 -8.465 -16.535 1.00 53.00 H new ATOM 0 HD2 LYS A 38 -8.482 -6.154 -18.474 1.00 54.22 H new ATOM 0 HD3 LYS A 38 -7.158 -7.296 -18.594 1.00 54.22 H new ATOM 0 HE2 LYS A 38 -8.642 -9.142 -18.976 1.00 24.22 H new ATOM 0 HE3 LYS A 38 -10.044 -8.225 -18.465 1.00 24.22 H new ATOM 0 HZ1 LYS A 38 -9.948 -8.413 -20.864 1.00 2.35 H new ATOM 0 HZ2 LYS A 38 -9.777 -6.788 -20.403 1.00 2.35 H new ATOM 0 HZ3 LYS A 38 -8.418 -7.677 -20.899 1.00 2.35 H new ATOM 648 N TRP A 39 -10.754 -4.124 -14.494 1.00 41.35 N ATOM 649 CA TRP A 39 -11.985 -3.459 -14.082 1.00 71.13 C ATOM 650 C TRP A 39 -12.000 -2.006 -14.543 1.00 41.15 C ATOM 651 O TRP A 39 -13.008 -1.517 -15.056 1.00 23.01 O ATOM 652 CB TRP A 39 -12.141 -3.526 -12.562 1.00 70.42 C ATOM 653 CG TRP A 39 -13.300 -2.728 -12.048 1.00 54.21 C ATOM 654 CD1 TRP A 39 -14.575 -3.173 -11.841 1.00 23.13 C ATOM 655 CD2 TRP A 39 -13.292 -1.345 -11.679 1.00 4.44 C ATOM 656 NE1 TRP A 39 -15.359 -2.150 -11.365 1.00 4.05 N ATOM 657 CE2 TRP A 39 -14.595 -1.018 -11.255 1.00 61.14 C ATOM 658 CE3 TRP A 39 -12.309 -0.351 -11.662 1.00 54.30 C ATOM 659 CZ2 TRP A 39 -14.938 0.260 -10.823 1.00 34.13 C ATOM 660 CZ3 TRP A 39 -12.652 0.917 -11.233 1.00 11.34 C ATOM 661 CH2 TRP A 39 -13.957 1.214 -10.817 1.00 30.50 C ATOM 0 H TRP A 39 -10.101 -4.311 -13.733 1.00 41.35 H new ATOM 0 HA TRP A 39 -12.822 -3.977 -14.550 1.00 71.13 H new ATOM 0 HB2 TRP A 39 -12.264 -4.567 -12.262 1.00 70.42 H new ATOM 0 HB3 TRP A 39 -11.225 -3.166 -12.094 1.00 70.42 H new ATOM 0 HD1 TRP A 39 -14.917 -4.181 -12.025 1.00 23.13 H new ATOM 0 HE1 TRP A 39 -16.349 -2.222 -11.131 1.00 4.05 H new ATOM 0 HE3 TRP A 39 -11.300 -0.570 -11.978 1.00 54.30 H new ATOM 0 HZ2 TRP A 39 -15.944 0.491 -10.504 1.00 34.13 H new ATOM 0 HZ3 TRP A 39 -11.901 1.693 -11.218 1.00 11.34 H new ATOM 0 HH2 TRP A 39 -14.193 2.214 -10.486 1.00 30.50 H new ATOM 672 N LEU A 40 -10.878 -1.320 -14.359 1.00 5.20 N ATOM 673 CA LEU A 40 -10.762 0.079 -14.757 1.00 24.11 C ATOM 674 C LEU A 40 -10.598 0.203 -16.268 1.00 55.33 C ATOM 675 O LEU A 40 -11.241 1.038 -16.907 1.00 25.33 O ATOM 676 CB LEU A 40 -9.575 0.734 -14.049 1.00 2.43 C ATOM 677 CG LEU A 40 -9.248 2.167 -14.473 1.00 24.43 C ATOM 678 CD1 LEU A 40 -10.494 3.037 -14.419 1.00 5.12 C ATOM 679 CD2 LEU A 40 -8.151 2.747 -13.591 1.00 70.44 C ATOM 0 H LEU A 40 -10.035 -1.709 -13.937 1.00 5.20 H new ATOM 0 HA LEU A 40 -11.679 0.591 -14.466 1.00 24.11 H new ATOM 0 HB2 LEU A 40 -9.769 0.729 -12.977 1.00 2.43 H new ATOM 0 HB3 LEU A 40 -8.692 0.117 -14.216 1.00 2.43 H new ATOM 0 HG LEU A 40 -8.888 2.148 -15.502 1.00 24.43 H new ATOM 0 HD11 LEU A 40 -10.242 4.053 -14.724 1.00 5.12 H new ATOM 0 HD12 LEU A 40 -11.249 2.633 -15.093 1.00 5.12 H new ATOM 0 HD13 LEU A 40 -10.885 3.050 -13.402 1.00 5.12 H new ATOM 0 HD21 LEU A 40 -7.931 3.767 -13.907 1.00 70.44 H new ATOM 0 HD22 LEU A 40 -8.483 2.752 -12.553 1.00 70.44 H new ATOM 0 HD23 LEU A 40 -7.252 2.138 -13.681 1.00 70.44 H new ATOM 691 N LYS A 41 -9.737 -0.634 -16.836 1.00 45.50 N ATOM 692 CA LYS A 41 -9.491 -0.621 -18.273 1.00 45.11 C ATOM 693 C LYS A 41 -10.800 -0.713 -19.050 1.00 61.31 C ATOM 694 O LYS A 41 -10.952 -0.096 -20.104 1.00 41.22 O ATOM 695 CB LYS A 41 -8.570 -1.780 -18.664 1.00 53.50 C ATOM 696 CG LYS A 41 -7.093 -1.433 -18.596 1.00 12.32 C ATOM 697 CD LYS A 41 -6.678 -0.534 -19.748 1.00 65.14 C ATOM 698 CE LYS A 41 -6.441 -1.333 -21.021 1.00 25.13 C ATOM 699 NZ LYS A 41 -5.148 -2.071 -20.980 1.00 23.15 N ATOM 0 H LYS A 41 -9.197 -1.331 -16.323 1.00 45.50 H new ATOM 0 HA LYS A 41 -9.005 0.322 -18.525 1.00 45.11 H new ATOM 0 HB2 LYS A 41 -8.766 -2.627 -18.006 1.00 53.50 H new ATOM 0 HB3 LYS A 41 -8.813 -2.100 -19.677 1.00 53.50 H new ATOM 0 HG2 LYS A 41 -6.878 -0.936 -17.650 1.00 12.32 H new ATOM 0 HG3 LYS A 41 -6.502 -2.349 -18.617 1.00 12.32 H new ATOM 0 HD2 LYS A 41 -7.452 0.213 -19.925 1.00 65.14 H new ATOM 0 HD3 LYS A 41 -5.769 0.005 -19.481 1.00 65.14 H new ATOM 0 HE2 LYS A 41 -7.258 -2.040 -21.164 1.00 25.13 H new ATOM 0 HE3 LYS A 41 -6.448 -0.660 -21.879 1.00 25.13 H new ATOM 0 HZ1 LYS A 41 -4.950 -2.478 -21.917 1.00 23.15 H new ATOM 0 HZ2 LYS A 41 -4.383 -1.417 -20.718 1.00 23.15 H new ATOM 0 HZ3 LYS A 41 -5.206 -2.835 -20.276 1.00 23.15 H new ATOM 713 N ARG A 42 -11.743 -1.487 -18.522 1.00 2.20 N ATOM 714 CA ARG A 42 -13.039 -1.659 -19.166 1.00 72.23 C ATOM 715 C ARG A 42 -13.960 -0.482 -18.858 1.00 71.22 C ATOM 716 O ARG A 42 -14.846 -0.151 -19.646 1.00 54.24 O ATOM 717 CB ARG A 42 -13.691 -2.965 -18.707 1.00 53.41 C ATOM 718 CG ARG A 42 -15.039 -3.234 -19.357 1.00 2.34 C ATOM 719 CD ARG A 42 -15.467 -4.681 -19.173 1.00 24.30 C ATOM 720 NE ARG A 42 -15.694 -5.011 -17.769 1.00 13.25 N ATOM 721 CZ ARG A 42 -16.774 -4.636 -17.092 1.00 31.35 C ATOM 722 NH1 ARG A 42 -17.720 -3.924 -17.687 1.00 51.44 N ATOM 723 NH2 ARG A 42 -16.909 -4.975 -15.816 1.00 34.03 N ATOM 0 H ARG A 42 -11.633 -2.005 -17.650 1.00 2.20 H new ATOM 0 HA ARG A 42 -12.879 -1.700 -20.243 1.00 72.23 H new ATOM 0 HB2 ARG A 42 -13.019 -3.794 -18.928 1.00 53.41 H new ATOM 0 HB3 ARG A 42 -13.818 -2.937 -17.625 1.00 53.41 H new ATOM 0 HG2 ARG A 42 -15.791 -2.573 -18.925 1.00 2.34 H new ATOM 0 HG3 ARG A 42 -14.984 -3.002 -20.421 1.00 2.34 H new ATOM 0 HD2 ARG A 42 -16.380 -4.864 -19.740 1.00 24.30 H new ATOM 0 HD3 ARG A 42 -14.701 -5.340 -19.581 1.00 24.30 H new ATOM 0 HE ARG A 42 -14.985 -5.559 -17.282 1.00 13.25 H new ATOM 0 HH11 ARG A 42 -17.620 -3.662 -18.668 1.00 51.44 H new ATOM 0 HH12 ARG A 42 -18.548 -3.638 -17.164 1.00 51.44 H new ATOM 0 HH21 ARG A 42 -16.183 -5.524 -15.355 1.00 34.03 H new ATOM 0 HH22 ARG A 42 -17.738 -4.687 -15.297 1.00 34.03 H new ATOM 737 N HIS A 43 -13.745 0.146 -17.706 1.00 63.45 N ATOM 738 CA HIS A 43 -14.555 1.286 -17.294 1.00 33.10 C ATOM 739 C HIS A 43 -13.771 2.588 -17.431 1.00 34.41 C ATOM 740 O HIS A 43 -14.143 3.468 -18.207 1.00 52.32 O ATOM 741 CB HIS A 43 -15.025 1.109 -15.850 1.00 4.14 C ATOM 742 CG HIS A 43 -16.272 0.290 -15.721 1.00 62.31 C ATOM 743 ND1 HIS A 43 -17.538 0.831 -15.789 1.00 72.14 N ATOM 744 CD2 HIS A 43 -16.442 -1.039 -15.529 1.00 70.32 C ATOM 745 CE1 HIS A 43 -18.433 -0.129 -15.643 1.00 75.43 C ATOM 746 NE2 HIS A 43 -17.794 -1.274 -15.484 1.00 72.32 N ATOM 0 H HIS A 43 -13.017 -0.116 -17.042 1.00 63.45 H new ATOM 0 HA HIS A 43 -15.426 1.337 -17.948 1.00 33.10 H new ATOM 0 HB2 HIS A 43 -14.229 0.637 -15.273 1.00 4.14 H new ATOM 0 HB3 HIS A 43 -15.198 2.091 -15.410 1.00 4.14 H new ATOM 0 HD2 HIS A 43 -15.660 -1.777 -15.430 1.00 70.32 H new ATOM 0 HE1 HIS A 43 -19.505 0.000 -15.652 1.00 75.43 H new ATOM 0 HE2 HIS A 43 -18.233 -2.185 -15.350 1.00 72.32 H new TER 754 HIS A 43