USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 377 hydrogens (0 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot -68:sc= 1.39 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.36 K(o=-1.4,f=-2.1) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc=-0.00545 X(o=-0.0055,f=-0.37) USER MOD Single : A 34 ASN : amide:sc= -0.389 K(o=-0.39,f=-3.1!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc=-4.58e-05 X(o=-4.6e-05,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 4 9.859 0.437 -1.765 1.00 13.44 N ATOM 38 CA ILE A 4 11.172 0.737 -2.321 1.00 61.31 C ATOM 39 C ILE A 4 11.067 1.727 -3.476 1.00 61.43 C ATOM 40 O ILE A 4 11.979 2.518 -3.714 1.00 21.21 O ATOM 41 CB ILE A 4 11.878 -0.540 -2.816 1.00 40.50 C ATOM 42 CG1 ILE A 4 11.785 -1.642 -1.759 1.00 62.34 C ATOM 43 CG2 ILE A 4 13.331 -0.244 -3.154 1.00 45.43 C ATOM 44 CD1 ILE A 4 12.363 -1.245 -0.419 1.00 63.22 C ATOM 0 HA ILE A 4 11.761 1.181 -1.518 1.00 61.31 H new ATOM 0 HB ILE A 4 11.378 -0.887 -3.720 1.00 40.50 H new ATOM 0 HG12 ILE A 4 10.739 -1.920 -1.627 1.00 62.34 H new ATOM 0 HG13 ILE A 4 12.306 -2.528 -2.122 1.00 62.34 H new ATOM 0 HG21 ILE A 4 13.817 -1.156 -3.502 1.00 45.43 H new ATOM 0 HG22 ILE A 4 13.375 0.513 -3.937 1.00 45.43 H new ATOM 0 HG23 ILE A 4 13.844 0.123 -2.265 1.00 45.43 H new ATOM 0 HD11 ILE A 4 12.263 -2.075 0.281 1.00 63.22 H new ATOM 0 HD12 ILE A 4 13.417 -0.996 -0.537 1.00 63.22 H new ATOM 0 HD13 ILE A 4 11.826 -0.378 -0.034 1.00 63.22 H new ATOM 56 N ALA A 5 9.947 1.677 -4.191 1.00 5.34 N ATOM 57 CA ALA A 5 9.721 2.572 -5.319 1.00 0.23 C ATOM 58 C ALA A 5 9.856 4.032 -4.897 1.00 72.54 C ATOM 59 O ALA A 5 10.157 4.900 -5.717 1.00 15.14 O ATOM 60 CB ALA A 5 8.348 2.320 -5.925 1.00 3.42 C ATOM 0 H ALA A 5 9.183 1.026 -4.009 1.00 5.34 H new ATOM 0 HA ALA A 5 10.482 2.367 -6.072 1.00 0.23 H new ATOM 0 HB1 ALA A 5 8.192 2.995 -6.766 1.00 3.42 H new ATOM 0 HB2 ALA A 5 8.287 1.288 -6.271 1.00 3.42 H new ATOM 0 HB3 ALA A 5 7.580 2.496 -5.172 1.00 3.42 H new ATOM 66 N LYS A 6 9.631 4.295 -3.615 1.00 14.43 N ATOM 67 CA LYS A 6 9.727 5.650 -3.083 1.00 62.33 C ATOM 68 C LYS A 6 11.127 6.218 -3.294 1.00 52.41 C ATOM 69 O LYS A 6 11.294 7.421 -3.503 1.00 64.34 O ATOM 70 CB LYS A 6 9.380 5.661 -1.593 1.00 31.21 C ATOM 71 CG LYS A 6 7.888 5.735 -1.316 1.00 63.14 C ATOM 72 CD LYS A 6 7.328 7.109 -1.643 1.00 2.11 C ATOM 73 CE LYS A 6 7.623 8.109 -0.535 1.00 62.30 C ATOM 74 NZ LYS A 6 6.737 9.303 -0.615 1.00 43.03 N ATOM 0 H LYS A 6 9.381 3.588 -2.924 1.00 14.43 H new ATOM 0 HA LYS A 6 9.014 6.276 -3.620 1.00 62.33 H new ATOM 0 HB2 LYS A 6 9.783 4.761 -1.128 1.00 31.21 H new ATOM 0 HB3 LYS A 6 9.871 6.512 -1.120 1.00 31.21 H new ATOM 0 HG2 LYS A 6 7.369 4.980 -1.907 1.00 63.14 H new ATOM 0 HG3 LYS A 6 7.700 5.504 -0.267 1.00 63.14 H new ATOM 0 HD2 LYS A 6 7.758 7.465 -2.580 1.00 2.11 H new ATOM 0 HD3 LYS A 6 6.251 7.038 -1.793 1.00 2.11 H new ATOM 0 HE2 LYS A 6 7.495 7.626 0.434 1.00 62.30 H new ATOM 0 HE3 LYS A 6 8.664 8.425 -0.598 1.00 62.30 H new ATOM 0 HZ1 LYS A 6 6.969 9.960 0.157 1.00 43.03 H new ATOM 0 HZ2 LYS A 6 6.877 9.779 -1.529 1.00 43.03 H new ATOM 0 HZ3 LYS A 6 5.744 9.005 -0.529 1.00 43.03 H new ATOM 88 N LEU A 7 12.129 5.348 -3.239 1.00 74.33 N ATOM 89 CA LEU A 7 13.514 5.763 -3.426 1.00 44.20 C ATOM 90 C LEU A 7 13.873 5.812 -4.908 1.00 25.33 C ATOM 91 O LEU A 7 14.769 6.551 -5.316 1.00 62.24 O ATOM 92 CB LEU A 7 14.457 4.808 -2.692 1.00 62.11 C ATOM 93 CG LEU A 7 14.263 4.704 -1.179 1.00 74.41 C ATOM 94 CD1 LEU A 7 14.043 6.081 -0.573 1.00 34.11 C ATOM 95 CD2 LEU A 7 13.095 3.783 -0.854 1.00 24.03 C ATOM 0 H LEU A 7 12.008 4.350 -3.066 1.00 74.33 H new ATOM 0 HA LEU A 7 13.626 6.765 -3.011 1.00 44.20 H new ATOM 0 HB2 LEU A 7 14.341 3.813 -3.122 1.00 62.11 H new ATOM 0 HB3 LEU A 7 15.483 5.122 -2.886 1.00 62.11 H new ATOM 0 HG LEU A 7 15.168 4.279 -0.744 1.00 74.41 H new ATOM 0 HD11 LEU A 7 13.907 5.987 0.504 1.00 34.11 H new ATOM 0 HD12 LEU A 7 14.910 6.710 -0.776 1.00 34.11 H new ATOM 0 HD13 LEU A 7 13.155 6.534 -1.013 1.00 34.11 H new ATOM 0 HD21 LEU A 7 12.971 3.720 0.227 1.00 24.03 H new ATOM 0 HD22 LEU A 7 12.184 4.179 -1.301 1.00 24.03 H new ATOM 0 HD23 LEU A 7 13.293 2.789 -1.255 1.00 24.03 H new ATOM 107 N VAL A 8 13.167 5.020 -5.709 1.00 10.32 N ATOM 108 CA VAL A 8 13.409 4.975 -7.146 1.00 14.21 C ATOM 109 C VAL A 8 13.161 6.336 -7.788 1.00 22.33 C ATOM 110 O VAL A 8 14.081 6.962 -8.313 1.00 1.33 O ATOM 111 CB VAL A 8 12.515 3.926 -7.833 1.00 33.33 C ATOM 112 CG1 VAL A 8 12.734 3.940 -9.338 1.00 30.12 C ATOM 113 CG2 VAL A 8 12.782 2.542 -7.260 1.00 12.03 C ATOM 0 H VAL A 8 12.423 4.401 -5.387 1.00 10.32 H new ATOM 0 HA VAL A 8 14.454 4.697 -7.282 1.00 14.21 H new ATOM 0 HB VAL A 8 11.473 4.180 -7.640 1.00 33.33 H new ATOM 0 HG11 VAL A 8 12.094 3.192 -9.806 1.00 30.12 H new ATOM 0 HG12 VAL A 8 12.488 4.926 -9.732 1.00 30.12 H new ATOM 0 HG13 VAL A 8 13.777 3.712 -9.556 1.00 30.12 H new ATOM 0 HG21 VAL A 8 12.142 1.813 -7.757 1.00 12.03 H new ATOM 0 HG22 VAL A 8 13.827 2.277 -7.421 1.00 12.03 H new ATOM 0 HG23 VAL A 8 12.569 2.543 -6.191 1.00 12.03 H new ATOM 123 N ALA A 9 11.912 6.787 -7.741 1.00 41.34 N ATOM 124 CA ALA A 9 11.544 8.075 -8.316 1.00 54.21 C ATOM 125 C ALA A 9 12.378 9.203 -7.717 1.00 34.50 C ATOM 126 O ALA A 9 12.550 10.255 -8.332 1.00 5.35 O ATOM 127 CB ALA A 9 10.061 8.343 -8.104 1.00 71.10 C ATOM 0 H ALA A 9 11.138 6.280 -7.311 1.00 41.34 H new ATOM 0 HA ALA A 9 11.746 8.038 -9.386 1.00 54.21 H new ATOM 0 HB1 ALA A 9 9.800 9.308 -8.538 1.00 71.10 H new ATOM 0 HB2 ALA A 9 9.477 7.559 -8.585 1.00 71.10 H new ATOM 0 HB3 ALA A 9 9.842 8.355 -7.036 1.00 71.10 H new ATOM 133 N LYS A 10 12.892 8.976 -6.513 1.00 64.12 N ATOM 134 CA LYS A 10 13.709 9.972 -5.830 1.00 62.10 C ATOM 135 C LYS A 10 15.124 9.999 -6.400 1.00 11.02 C ATOM 136 O LYS A 10 15.540 10.985 -7.009 1.00 75.34 O ATOM 137 CB LYS A 10 13.758 9.679 -4.329 1.00 22.42 C ATOM 138 CG LYS A 10 14.267 10.844 -3.498 1.00 32.23 C ATOM 139 CD LYS A 10 13.211 11.926 -3.350 1.00 51.42 C ATOM 140 CE LYS A 10 13.841 13.296 -3.147 1.00 61.30 C ATOM 141 NZ LYS A 10 12.889 14.397 -3.462 1.00 22.30 N ATOM 0 H LYS A 10 12.757 8.111 -5.990 1.00 64.12 H new ATOM 0 HA LYS A 10 13.254 10.950 -5.989 1.00 62.10 H new ATOM 0 HB2 LYS A 10 12.759 9.409 -3.987 1.00 22.42 H new ATOM 0 HB3 LYS A 10 14.398 8.814 -4.157 1.00 22.42 H new ATOM 0 HG2 LYS A 10 14.564 10.487 -2.512 1.00 32.23 H new ATOM 0 HG3 LYS A 10 15.157 11.265 -3.966 1.00 32.23 H new ATOM 0 HD2 LYS A 10 12.579 11.943 -4.238 1.00 51.42 H new ATOM 0 HD3 LYS A 10 12.565 11.692 -2.504 1.00 51.42 H new ATOM 0 HE2 LYS A 10 14.178 13.391 -2.115 1.00 61.30 H new ATOM 0 HE3 LYS A 10 14.724 13.387 -3.780 1.00 61.30 H new ATOM 0 HZ1 LYS A 10 13.356 15.314 -3.311 1.00 22.30 H new ATOM 0 HZ2 LYS A 10 12.587 14.321 -4.454 1.00 22.30 H new ATOM 0 HZ3 LYS A 10 12.058 14.326 -2.841 1.00 22.30 H new ATOM 155 N PHE A 11 15.859 8.910 -6.199 1.00 11.44 N ATOM 156 CA PHE A 11 17.227 8.810 -6.693 1.00 21.50 C ATOM 157 C PHE A 11 17.258 8.178 -8.082 1.00 25.03 C ATOM 158 O PHE A 11 17.457 8.864 -9.083 1.00 53.14 O ATOM 159 CB PHE A 11 18.082 7.987 -5.727 1.00 32.33 C ATOM 160 CG PHE A 11 18.243 8.625 -4.377 1.00 31.24 C ATOM 161 CD1 PHE A 11 17.322 8.388 -3.369 1.00 73.32 C ATOM 162 CD2 PHE A 11 19.315 9.462 -4.115 1.00 44.11 C ATOM 163 CE1 PHE A 11 17.467 8.973 -2.126 1.00 2.15 C ATOM 164 CE2 PHE A 11 19.466 10.050 -2.873 1.00 64.14 C ATOM 165 CZ PHE A 11 18.541 9.806 -1.878 1.00 15.12 C ATOM 0 H PHE A 11 15.530 8.085 -5.698 1.00 11.44 H new ATOM 0 HA PHE A 11 17.637 9.818 -6.762 1.00 21.50 H new ATOM 0 HB2 PHE A 11 17.631 7.003 -5.603 1.00 32.33 H new ATOM 0 HB3 PHE A 11 19.067 7.833 -6.167 1.00 32.33 H new ATOM 0 HD1 PHE A 11 16.480 7.738 -3.558 1.00 73.32 H new ATOM 0 HD2 PHE A 11 20.041 9.658 -4.890 1.00 44.11 H new ATOM 0 HE1 PHE A 11 16.742 8.780 -1.349 1.00 2.15 H new ATOM 0 HE2 PHE A 11 20.307 10.700 -2.681 1.00 64.14 H new ATOM 0 HZ PHE A 11 18.657 10.265 -0.907 1.00 15.12 H new ATOM 175 N GLY A 12 17.062 6.864 -8.132 1.00 73.14 N ATOM 176 CA GLY A 12 17.072 6.161 -9.402 1.00 32.32 C ATOM 177 C GLY A 12 16.972 4.658 -9.233 1.00 21.31 C ATOM 178 O GLY A 12 17.340 4.118 -8.189 1.00 54.22 O ATOM 0 H GLY A 12 16.897 6.274 -7.317 1.00 73.14 H new ATOM 0 HA2 GLY A 12 16.241 6.511 -10.014 1.00 32.32 H new ATOM 0 HA3 GLY A 12 17.988 6.403 -9.941 1.00 32.32 H new ATOM 182 N TRP A 13 16.473 3.981 -10.260 1.00 73.44 N ATOM 183 CA TRP A 13 16.324 2.530 -10.220 1.00 1.21 C ATOM 184 C TRP A 13 17.638 1.859 -9.836 1.00 61.22 C ATOM 185 O TRP A 13 17.723 1.123 -8.853 1.00 34.31 O ATOM 186 CB TRP A 13 15.847 2.008 -11.576 1.00 62.21 C ATOM 187 CG TRP A 13 14.518 1.318 -11.513 1.00 11.30 C ATOM 188 CD1 TRP A 13 13.505 1.406 -12.425 1.00 11.34 C ATOM 189 CD2 TRP A 13 14.058 0.437 -10.482 1.00 55.45 C ATOM 190 NE1 TRP A 13 12.442 0.633 -12.023 1.00 4.21 N ATOM 191 CE2 TRP A 13 12.757 0.028 -10.835 1.00 74.20 C ATOM 192 CE3 TRP A 13 14.618 -0.047 -9.298 1.00 1.14 C ATOM 193 CZ2 TRP A 13 12.010 -0.841 -10.044 1.00 21.23 C ATOM 194 CZ3 TRP A 13 13.876 -0.909 -8.513 1.00 72.02 C ATOM 195 CH2 TRP A 13 12.584 -1.300 -8.889 1.00 14.30 C ATOM 0 H TRP A 13 16.164 4.413 -11.131 1.00 73.44 H new ATOM 0 HA TRP A 13 15.579 2.287 -9.463 1.00 1.21 H new ATOM 0 HB2 TRP A 13 15.783 2.841 -12.276 1.00 62.21 H new ATOM 0 HB3 TRP A 13 16.590 1.315 -11.972 1.00 62.21 H new ATOM 0 HD1 TRP A 13 13.535 1.996 -13.329 1.00 11.34 H new ATOM 0 HE1 TRP A 13 11.562 0.527 -12.527 1.00 4.21 H new ATOM 0 HE3 TRP A 13 15.614 0.247 -9.001 1.00 1.14 H new ATOM 0 HZ2 TRP A 13 11.013 -1.142 -10.331 1.00 21.23 H new ATOM 0 HZ3 TRP A 13 14.299 -1.288 -7.594 1.00 72.02 H new ATOM 0 HH2 TRP A 13 12.030 -1.977 -8.255 1.00 14.30 H new ATOM 206 N PRO A 14 18.689 2.117 -10.628 1.00 62.34 N ATOM 207 CA PRO A 14 20.019 1.547 -10.390 1.00 73.12 C ATOM 208 C PRO A 14 20.686 2.131 -9.150 1.00 11.04 C ATOM 209 O PRO A 14 21.752 1.676 -8.734 1.00 70.34 O ATOM 210 CB PRO A 14 20.800 1.932 -11.649 1.00 22.51 C ATOM 211 CG PRO A 14 20.115 3.151 -12.162 1.00 62.34 C ATOM 212 CD PRO A 14 18.661 2.985 -11.818 1.00 30.25 C ATOM 0 HA PRO A 14 19.976 0.473 -10.210 1.00 73.12 H new ATOM 0 HB2 PRO A 14 21.846 2.133 -11.420 1.00 22.51 H new ATOM 0 HB3 PRO A 14 20.784 1.129 -12.386 1.00 22.51 H new ATOM 0 HG2 PRO A 14 20.524 4.051 -11.703 1.00 62.34 H new ATOM 0 HG3 PRO A 14 20.252 3.252 -13.239 1.00 62.34 H new ATOM 0 HD2 PRO A 14 18.186 3.943 -11.606 1.00 30.25 H new ATOM 0 HD3 PRO A 14 18.104 2.528 -12.636 1.00 30.25 H new ATOM 220 N ILE A 15 20.052 3.140 -8.562 1.00 50.34 N ATOM 221 CA ILE A 15 20.584 3.785 -7.368 1.00 63.23 C ATOM 222 C ILE A 15 19.983 3.182 -6.104 1.00 34.35 C ATOM 223 O ILE A 15 20.571 3.260 -5.025 1.00 14.12 O ATOM 224 CB ILE A 15 20.314 5.301 -7.379 1.00 43.11 C ATOM 225 CG1 ILE A 15 20.983 5.951 -8.592 1.00 55.42 C ATOM 226 CG2 ILE A 15 20.812 5.937 -6.089 1.00 74.25 C ATOM 227 CD1 ILE A 15 22.492 5.859 -8.572 1.00 43.31 C ATOM 0 H ILE A 15 19.169 3.529 -8.893 1.00 50.34 H new ATOM 0 HA ILE A 15 21.661 3.616 -7.372 1.00 63.23 H new ATOM 0 HB ILE A 15 19.238 5.463 -7.450 1.00 43.11 H new ATOM 0 HG12 ILE A 15 20.610 5.476 -9.500 1.00 55.42 H new ATOM 0 HG13 ILE A 15 20.692 7.000 -8.638 1.00 55.42 H new ATOM 0 HG21 ILE A 15 20.614 7.009 -6.112 1.00 74.25 H new ATOM 0 HG22 ILE A 15 20.295 5.490 -5.240 1.00 74.25 H new ATOM 0 HG23 ILE A 15 21.884 5.768 -5.990 1.00 74.25 H new ATOM 0 HD11 ILE A 15 22.898 6.340 -9.462 1.00 43.31 H new ATOM 0 HD12 ILE A 15 22.875 6.359 -7.682 1.00 43.31 H new ATOM 0 HD13 ILE A 15 22.792 4.811 -8.557 1.00 43.31 H new ATOM 239 N VAL A 16 18.807 2.578 -6.244 1.00 33.21 N ATOM 240 CA VAL A 16 18.126 1.958 -5.113 1.00 71.14 C ATOM 241 C VAL A 16 18.462 0.474 -5.015 1.00 44.34 C ATOM 242 O VAL A 16 18.425 -0.112 -3.934 1.00 21.44 O ATOM 243 CB VAL A 16 16.598 2.121 -5.221 1.00 30.44 C ATOM 244 CG1 VAL A 16 16.205 3.582 -5.070 1.00 55.22 C ATOM 245 CG2 VAL A 16 16.094 1.557 -6.541 1.00 0.42 C ATOM 0 H VAL A 16 18.306 2.505 -7.129 1.00 33.21 H new ATOM 0 HA VAL A 16 18.476 2.467 -4.215 1.00 71.14 H new ATOM 0 HB VAL A 16 16.132 1.559 -4.411 1.00 30.44 H new ATOM 0 HG11 VAL A 16 15.122 3.678 -5.149 1.00 55.22 H new ATOM 0 HG12 VAL A 16 16.531 3.948 -4.096 1.00 55.22 H new ATOM 0 HG13 VAL A 16 16.679 4.170 -5.856 1.00 55.22 H new ATOM 0 HG21 VAL A 16 15.013 1.681 -6.600 1.00 0.42 H new ATOM 0 HG22 VAL A 16 16.566 2.088 -7.368 1.00 0.42 H new ATOM 0 HG23 VAL A 16 16.342 0.497 -6.602 1.00 0.42 H new ATOM 255 N LYS A 17 18.792 -0.128 -6.153 1.00 32.31 N ATOM 256 CA LYS A 17 19.137 -1.544 -6.197 1.00 65.20 C ATOM 257 C LYS A 17 20.402 -1.821 -5.390 1.00 41.13 C ATOM 258 O LYS A 17 20.655 -2.954 -4.981 1.00 74.53 O ATOM 259 CB LYS A 17 19.334 -1.997 -7.645 1.00 64.35 C ATOM 260 CG LYS A 17 18.033 -2.227 -8.393 1.00 75.12 C ATOM 261 CD LYS A 17 17.471 -3.613 -8.122 1.00 51.22 C ATOM 262 CE LYS A 17 18.038 -4.643 -9.087 1.00 41.43 C ATOM 263 NZ LYS A 17 17.329 -4.625 -10.397 1.00 4.31 N ATOM 0 H LYS A 17 18.828 0.343 -7.057 1.00 32.31 H new ATOM 0 HA LYS A 17 18.315 -2.107 -5.755 1.00 65.20 H new ATOM 0 HB2 LYS A 17 19.920 -1.246 -8.175 1.00 64.35 H new ATOM 0 HB3 LYS A 17 19.915 -2.919 -7.652 1.00 64.35 H new ATOM 0 HG2 LYS A 17 17.304 -1.473 -8.096 1.00 75.12 H new ATOM 0 HG3 LYS A 17 18.201 -2.104 -9.463 1.00 75.12 H new ATOM 0 HD2 LYS A 17 17.702 -3.907 -7.098 1.00 51.22 H new ATOM 0 HD3 LYS A 17 16.385 -3.590 -8.210 1.00 51.22 H new ATOM 0 HE2 LYS A 17 19.099 -4.447 -9.245 1.00 41.43 H new ATOM 0 HE3 LYS A 17 17.960 -5.636 -8.645 1.00 41.43 H new ATOM 0 HZ1 LYS A 17 17.745 -5.341 -11.027 1.00 4.31 H new ATOM 0 HZ2 LYS A 17 16.322 -4.837 -10.249 1.00 4.31 H new ATOM 0 HZ3 LYS A 17 17.425 -3.685 -10.831 1.00 4.31 H new ATOM 277 N LYS A 18 21.194 -0.778 -5.163 1.00 74.22 N ATOM 278 CA LYS A 18 22.431 -0.907 -4.403 1.00 31.42 C ATOM 279 C LYS A 18 22.157 -0.843 -2.904 1.00 4.15 C ATOM 280 O LYS A 18 22.618 -1.694 -2.142 1.00 12.43 O ATOM 281 CB LYS A 18 23.415 0.195 -4.800 1.00 64.22 C ATOM 282 CG LYS A 18 24.482 -0.266 -5.778 1.00 62.32 C ATOM 283 CD LYS A 18 24.351 0.436 -7.119 1.00 55.21 C ATOM 284 CE LYS A 18 25.712 0.740 -7.725 1.00 60.23 C ATOM 285 NZ LYS A 18 25.668 0.742 -9.214 1.00 3.12 N ATOM 0 H LYS A 18 21.000 0.167 -5.495 1.00 74.22 H new ATOM 0 HA LYS A 18 22.870 -1.878 -4.633 1.00 31.42 H new ATOM 0 HB2 LYS A 18 22.861 1.023 -5.243 1.00 64.22 H new ATOM 0 HB3 LYS A 18 23.899 0.579 -3.902 1.00 64.22 H new ATOM 0 HG2 LYS A 18 25.469 -0.071 -5.359 1.00 62.32 H new ATOM 0 HG3 LYS A 18 24.404 -1.344 -5.921 1.00 62.32 H new ATOM 0 HD2 LYS A 18 23.778 -0.190 -7.804 1.00 55.21 H new ATOM 0 HD3 LYS A 18 23.793 1.364 -6.992 1.00 55.21 H new ATOM 0 HE2 LYS A 18 26.059 1.711 -7.371 1.00 60.23 H new ATOM 0 HE3 LYS A 18 26.435 -0.001 -7.384 1.00 60.23 H new ATOM 0 HZ1 LYS A 18 26.615 0.953 -9.589 1.00 3.12 H new ATOM 0 HZ2 LYS A 18 25.361 -0.192 -9.554 1.00 3.12 H new ATOM 0 HZ3 LYS A 18 24.997 1.466 -9.541 1.00 3.12 H new ATOM 299 N TYR A 19 21.405 0.169 -2.487 1.00 40.52 N ATOM 300 CA TYR A 19 21.071 0.345 -1.079 1.00 21.13 C ATOM 301 C TYR A 19 19.717 -0.281 -0.758 1.00 25.33 C ATOM 302 O TYR A 19 19.070 0.082 0.224 1.00 14.42 O ATOM 303 CB TYR A 19 21.057 1.831 -0.718 1.00 14.23 C ATOM 304 CG TYR A 19 22.363 2.537 -1.004 1.00 71.30 C ATOM 305 CD1 TYR A 19 22.701 2.917 -2.297 1.00 72.52 C ATOM 306 CD2 TYR A 19 23.259 2.823 0.018 1.00 65.40 C ATOM 307 CE1 TYR A 19 23.893 3.561 -2.564 1.00 25.31 C ATOM 308 CE2 TYR A 19 24.454 3.468 -0.239 1.00 74.31 C ATOM 309 CZ TYR A 19 24.766 3.835 -1.531 1.00 62.55 C ATOM 310 OH TYR A 19 25.955 4.476 -1.792 1.00 5.01 O ATOM 0 H TYR A 19 21.015 0.881 -3.105 1.00 40.52 H new ATOM 0 HA TYR A 19 21.834 -0.159 -0.485 1.00 21.13 H new ATOM 0 HB2 TYR A 19 20.259 2.323 -1.273 1.00 14.23 H new ATOM 0 HB3 TYR A 19 20.821 1.937 0.341 1.00 14.23 H new ATOM 0 HD1 TYR A 19 22.019 2.705 -3.108 1.00 72.52 H new ATOM 0 HD2 TYR A 19 23.018 2.536 1.031 1.00 65.40 H new ATOM 0 HE1 TYR A 19 24.141 3.848 -3.575 1.00 25.31 H new ATOM 0 HE2 TYR A 19 25.139 3.683 0.567 1.00 74.31 H new ATOM 0 HH TYR A 19 26.453 4.594 -0.956 1.00 5.01 H new ATOM 320 N TYR A 20 19.297 -1.225 -1.592 1.00 70.14 N ATOM 321 CA TYR A 20 18.020 -1.902 -1.400 1.00 51.10 C ATOM 322 C TYR A 20 18.033 -2.737 -0.124 1.00 31.35 C ATOM 323 O TYR A 20 17.052 -2.774 0.619 1.00 13.34 O ATOM 324 CB TYR A 20 17.705 -2.793 -2.603 1.00 12.12 C ATOM 325 CG TYR A 20 16.516 -3.702 -2.388 1.00 23.54 C ATOM 326 CD1 TYR A 20 15.391 -3.257 -1.706 1.00 35.25 C ATOM 327 CD2 TYR A 20 16.519 -5.007 -2.865 1.00 63.13 C ATOM 328 CE1 TYR A 20 14.302 -4.085 -1.506 1.00 5.21 C ATOM 329 CE2 TYR A 20 15.435 -5.841 -2.672 1.00 23.14 C ATOM 330 CZ TYR A 20 14.329 -5.376 -1.991 1.00 45.42 C ATOM 331 OH TYR A 20 13.248 -6.204 -1.795 1.00 2.20 O ATOM 0 H TYR A 20 19.822 -1.539 -2.408 1.00 70.14 H new ATOM 0 HA TYR A 20 17.245 -1.141 -1.307 1.00 51.10 H new ATOM 0 HB2 TYR A 20 17.517 -2.163 -3.472 1.00 12.12 H new ATOM 0 HB3 TYR A 20 18.580 -3.401 -2.833 1.00 12.12 H new ATOM 0 HD1 TYR A 20 15.366 -2.247 -1.325 1.00 35.25 H new ATOM 0 HD2 TYR A 20 17.384 -5.376 -3.396 1.00 63.13 H new ATOM 0 HE1 TYR A 20 13.435 -3.723 -0.973 1.00 5.21 H new ATOM 0 HE2 TYR A 20 15.453 -6.852 -3.052 1.00 23.14 H new ATOM 0 HH TYR A 20 13.165 -6.413 -0.841 1.00 2.20 H new ATOM 341 N LYS A 21 19.153 -3.408 0.125 1.00 13.34 N ATOM 342 CA LYS A 21 19.298 -4.242 1.312 1.00 34.23 C ATOM 343 C LYS A 21 19.070 -3.427 2.581 1.00 34.55 C ATOM 344 O LYS A 21 18.223 -3.771 3.406 1.00 25.42 O ATOM 345 CB LYS A 21 20.688 -4.880 1.346 1.00 44.12 C ATOM 346 CG LYS A 21 21.001 -5.722 0.121 1.00 1.01 C ATOM 347 CD LYS A 21 20.549 -7.161 0.303 1.00 34.04 C ATOM 348 CE LYS A 21 19.156 -7.384 -0.265 1.00 54.43 C ATOM 349 NZ LYS A 21 19.197 -7.748 -1.709 1.00 5.14 N ATOM 0 H LYS A 21 19.974 -3.390 -0.480 1.00 13.34 H new ATOM 0 HA LYS A 21 18.545 -5.029 1.266 1.00 34.23 H new ATOM 0 HB2 LYS A 21 21.437 -4.094 1.437 1.00 44.12 H new ATOM 0 HB3 LYS A 21 20.771 -5.504 2.236 1.00 44.12 H new ATOM 0 HG2 LYS A 21 20.509 -5.293 -0.752 1.00 1.01 H new ATOM 0 HG3 LYS A 21 22.073 -5.698 -0.074 1.00 1.01 H new ATOM 0 HD2 LYS A 21 21.255 -7.830 -0.189 1.00 34.04 H new ATOM 0 HD3 LYS A 21 20.556 -7.414 1.363 1.00 34.04 H new ATOM 0 HE2 LYS A 21 18.658 -8.176 0.295 1.00 54.43 H new ATOM 0 HE3 LYS A 21 18.562 -6.479 -0.135 1.00 54.43 H new ATOM 0 HZ1 LYS A 21 18.228 -7.892 -2.058 1.00 5.14 H new ATOM 0 HZ2 LYS A 21 19.649 -6.982 -2.247 1.00 5.14 H new ATOM 0 HZ3 LYS A 21 19.742 -8.625 -1.831 1.00 5.14 H new ATOM 363 N GLN A 22 19.829 -2.347 2.730 1.00 53.53 N ATOM 364 CA GLN A 22 19.708 -1.483 3.898 1.00 34.14 C ATOM 365 C GLN A 22 18.280 -0.967 4.048 1.00 4.15 C ATOM 366 O GLN A 22 17.653 -1.144 5.093 1.00 12.10 O ATOM 367 CB GLN A 22 20.680 -0.307 3.793 1.00 54.35 C ATOM 368 CG GLN A 22 22.054 -0.599 4.373 1.00 51.12 C ATOM 369 CD GLN A 22 21.992 -1.061 5.815 1.00 2.13 C ATOM 370 OE1 GLN A 22 21.868 -0.250 6.734 1.00 24.41 O ATOM 371 NE2 GLN A 22 22.078 -2.370 6.022 1.00 1.33 N ATOM 0 H GLN A 22 20.535 -2.049 2.056 1.00 53.53 H new ATOM 0 HA GLN A 22 19.957 -2.072 4.781 1.00 34.14 H new ATOM 0 HB2 GLN A 22 20.789 -0.029 2.745 1.00 54.35 H new ATOM 0 HB3 GLN A 22 20.253 0.554 4.308 1.00 54.35 H new ATOM 0 HG2 GLN A 22 22.543 -1.365 3.771 1.00 51.12 H new ATOM 0 HG3 GLN A 22 22.669 0.298 4.309 1.00 51.12 H new ATOM 0 HE21 GLN A 22 22.180 -3.006 5.231 1.00 1.33 H new ATOM 0 HE22 GLN A 22 22.042 -2.740 6.972 1.00 1.33 H new ATOM 380 N ILE A 23 17.774 -0.328 2.999 1.00 22.30 N ATOM 381 CA ILE A 23 16.421 0.213 3.015 1.00 72.24 C ATOM 382 C ILE A 23 15.414 -0.837 3.472 1.00 62.51 C ATOM 383 O ILE A 23 14.753 -0.673 4.496 1.00 15.13 O ATOM 384 CB ILE A 23 16.007 0.734 1.626 1.00 71.13 C ATOM 385 CG1 ILE A 23 16.952 1.849 1.173 1.00 71.33 C ATOM 386 CG2 ILE A 23 14.569 1.230 1.653 1.00 72.30 C ATOM 387 CD1 ILE A 23 16.998 2.029 -0.328 1.00 61.15 C ATOM 0 H ILE A 23 18.281 -0.172 2.127 1.00 22.30 H new ATOM 0 HA ILE A 23 16.422 1.044 3.721 1.00 72.24 H new ATOM 0 HB ILE A 23 16.074 -0.087 0.912 1.00 71.13 H new ATOM 0 HG12 ILE A 23 16.642 2.787 1.634 1.00 71.33 H new ATOM 0 HG13 ILE A 23 17.957 1.632 1.536 1.00 71.33 H new ATOM 0 HG21 ILE A 23 14.291 1.595 0.664 1.00 72.30 H new ATOM 0 HG22 ILE A 23 13.907 0.412 1.937 1.00 72.30 H new ATOM 0 HG23 ILE A 23 14.477 2.039 2.377 1.00 72.30 H new ATOM 0 HD11 ILE A 23 17.688 2.836 -0.577 1.00 61.15 H new ATOM 0 HD12 ILE A 23 17.337 1.104 -0.795 1.00 61.15 H new ATOM 0 HD13 ILE A 23 16.002 2.277 -0.695 1.00 61.15 H new ATOM 399 N MET A 24 15.305 -1.918 2.706 1.00 44.13 N ATOM 400 CA MET A 24 14.381 -2.997 3.034 1.00 23.32 C ATOM 401 C MET A 24 14.658 -3.544 4.431 1.00 4.00 C ATOM 402 O MET A 24 13.751 -4.022 5.111 1.00 52.12 O ATOM 403 CB MET A 24 14.490 -4.122 2.003 1.00 52.02 C ATOM 404 CG MET A 24 13.727 -5.378 2.391 1.00 71.11 C ATOM 405 SD MET A 24 13.920 -6.708 1.188 1.00 0.52 S ATOM 406 CE MET A 24 14.301 -8.086 2.266 1.00 65.31 C ATOM 0 H MET A 24 15.845 -2.070 1.854 1.00 44.13 H new ATOM 0 HA MET A 24 13.369 -2.593 3.015 1.00 23.32 H new ATOM 0 HB2 MET A 24 14.117 -3.762 1.044 1.00 52.02 H new ATOM 0 HB3 MET A 24 15.541 -4.374 1.862 1.00 52.02 H new ATOM 0 HG2 MET A 24 14.073 -5.722 3.366 1.00 71.11 H new ATOM 0 HG3 MET A 24 12.669 -5.138 2.495 1.00 71.11 H new ATOM 0 HE1 MET A 24 14.448 -8.986 1.668 1.00 65.31 H new ATOM 0 HE2 MET A 24 15.211 -7.869 2.826 1.00 65.31 H new ATOM 0 HE3 MET A 24 13.476 -8.243 2.961 1.00 65.31 H new ATOM 416 N GLN A 25 15.917 -3.470 4.852 1.00 61.24 N ATOM 417 CA GLN A 25 16.312 -3.959 6.167 1.00 23.12 C ATOM 418 C GLN A 25 15.813 -3.028 7.267 1.00 54.22 C ATOM 419 O GLN A 25 15.731 -3.415 8.433 1.00 42.42 O ATOM 420 CB GLN A 25 17.834 -4.094 6.249 1.00 52.52 C ATOM 421 CG GLN A 25 18.328 -4.612 7.590 1.00 72.13 C ATOM 422 CD GLN A 25 19.744 -5.148 7.522 1.00 23.02 C ATOM 423 OE1 GLN A 25 20.088 -5.916 6.623 1.00 35.22 O ATOM 424 NE2 GLN A 25 20.576 -4.745 8.475 1.00 2.44 N ATOM 0 H GLN A 25 16.680 -3.076 4.301 1.00 61.24 H new ATOM 0 HA GLN A 25 15.859 -4.940 6.313 1.00 23.12 H new ATOM 0 HB2 GLN A 25 18.174 -4.767 5.462 1.00 52.52 H new ATOM 0 HB3 GLN A 25 18.288 -3.122 6.055 1.00 52.52 H new ATOM 0 HG2 GLN A 25 18.283 -3.808 8.325 1.00 72.13 H new ATOM 0 HG3 GLN A 25 17.661 -5.401 7.939 1.00 72.13 H new ATOM 0 HE21 GLN A 25 20.249 -4.108 9.201 1.00 2.44 H new ATOM 0 HE22 GLN A 25 21.542 -5.073 8.481 1.00 2.44 H new ATOM 433 N PHE A 26 15.479 -1.798 6.888 1.00 64.41 N ATOM 434 CA PHE A 26 14.989 -0.811 7.842 1.00 12.12 C ATOM 435 C PHE A 26 13.466 -0.846 7.927 1.00 73.22 C ATOM 436 O PHE A 26 12.896 -0.945 9.014 1.00 22.11 O ATOM 437 CB PHE A 26 15.456 0.591 7.444 1.00 64.41 C ATOM 438 CG PHE A 26 16.932 0.805 7.626 1.00 32.40 C ATOM 439 CD1 PHE A 26 17.575 0.356 8.769 1.00 75.45 C ATOM 440 CD2 PHE A 26 17.676 1.454 6.655 1.00 42.14 C ATOM 441 CE1 PHE A 26 18.932 0.552 8.939 1.00 51.02 C ATOM 442 CE2 PHE A 26 19.034 1.653 6.819 1.00 1.12 C ATOM 443 CZ PHE A 26 19.663 1.200 7.962 1.00 12.45 C ATOM 0 H PHE A 26 15.539 -1.462 5.927 1.00 64.41 H new ATOM 0 HA PHE A 26 15.396 -1.058 8.822 1.00 12.12 H new ATOM 0 HB2 PHE A 26 15.197 0.769 6.400 1.00 64.41 H new ATOM 0 HB3 PHE A 26 14.914 1.328 8.037 1.00 64.41 H new ATOM 0 HD1 PHE A 26 17.009 -0.153 9.535 1.00 75.45 H new ATOM 0 HD2 PHE A 26 17.189 1.809 5.759 1.00 42.14 H new ATOM 0 HE1 PHE A 26 19.421 0.199 9.835 1.00 51.02 H new ATOM 0 HE2 PHE A 26 19.602 2.162 6.054 1.00 1.12 H new ATOM 0 HZ PHE A 26 20.724 1.352 8.092 1.00 12.45 H new ATOM 453 N ILE A 27 12.813 -0.764 6.772 1.00 20.14 N ATOM 454 CA ILE A 27 11.357 -0.787 6.716 1.00 73.25 C ATOM 455 C ILE A 27 10.795 -1.975 7.490 1.00 40.22 C ATOM 456 O ILE A 27 9.687 -1.915 8.022 1.00 45.40 O ATOM 457 CB ILE A 27 10.851 -0.851 5.262 1.00 0.22 C ATOM 458 CG1 ILE A 27 11.206 -2.200 4.634 1.00 31.23 C ATOM 459 CG2 ILE A 27 11.440 0.290 4.446 1.00 15.42 C ATOM 460 CD1 ILE A 27 10.739 -2.342 3.203 1.00 75.13 C ATOM 0 H ILE A 27 13.269 -0.681 5.864 1.00 20.14 H new ATOM 0 HA ILE A 27 11.009 0.139 7.174 1.00 73.25 H new ATOM 0 HB ILE A 27 9.766 -0.748 5.266 1.00 0.22 H new ATOM 0 HG12 ILE A 27 12.287 -2.335 4.670 1.00 31.23 H new ATOM 0 HG13 ILE A 27 10.765 -2.997 5.232 1.00 31.23 H new ATOM 0 HG21 ILE A 27 11.073 0.231 3.421 1.00 15.42 H new ATOM 0 HG22 ILE A 27 11.142 1.242 4.884 1.00 15.42 H new ATOM 0 HG23 ILE A 27 12.527 0.215 4.447 1.00 15.42 H new ATOM 0 HD11 ILE A 27 11.025 -3.323 2.822 1.00 75.13 H new ATOM 0 HD12 ILE A 27 9.655 -2.239 3.162 1.00 75.13 H new ATOM 0 HD13 ILE A 27 11.200 -1.567 2.591 1.00 75.13 H new ATOM 472 N GLY A 28 11.569 -3.055 7.550 1.00 54.41 N ATOM 473 CA GLY A 28 11.132 -4.241 8.263 1.00 44.11 C ATOM 474 C GLY A 28 10.803 -3.956 9.715 1.00 71.41 C ATOM 475 O GLY A 28 10.070 -4.713 10.351 1.00 40.11 O ATOM 0 H GLY A 28 12.490 -3.129 7.118 1.00 54.41 H new ATOM 0 HA2 GLY A 28 10.253 -4.655 7.769 1.00 44.11 H new ATOM 0 HA3 GLY A 28 11.913 -5.000 8.213 1.00 44.11 H new ATOM 479 N GLU A 29 11.347 -2.863 10.240 1.00 21.24 N ATOM 480 CA GLU A 29 11.108 -2.483 11.628 1.00 61.13 C ATOM 481 C GLU A 29 9.963 -1.479 11.727 1.00 30.33 C ATOM 482 O GLU A 29 8.855 -1.824 12.135 1.00 13.13 O ATOM 483 CB GLU A 29 12.377 -1.889 12.243 1.00 52.43 C ATOM 484 CG GLU A 29 12.156 -1.265 13.611 1.00 73.43 C ATOM 485 CD GLU A 29 11.716 -2.279 14.649 1.00 14.23 C ATOM 486 OE1 GLU A 29 12.225 -3.419 14.620 1.00 12.50 O ATOM 487 OE2 GLU A 29 10.862 -1.931 15.492 1.00 74.33 O ATOM 0 H GLU A 29 11.955 -2.226 9.726 1.00 21.24 H new ATOM 0 HA GLU A 29 10.831 -3.380 12.181 1.00 61.13 H new ATOM 0 HB2 GLU A 29 13.130 -2.672 12.328 1.00 52.43 H new ATOM 0 HB3 GLU A 29 12.778 -1.132 11.568 1.00 52.43 H new ATOM 0 HG2 GLU A 29 13.078 -0.788 13.942 1.00 73.43 H new ATOM 0 HG3 GLU A 29 11.403 -0.481 13.532 1.00 73.43 H new ATOM 494 N GLY A 30 10.240 -0.234 11.351 1.00 24.44 N ATOM 495 CA GLY A 30 9.225 0.801 11.406 1.00 32.22 C ATOM 496 C GLY A 30 9.798 2.188 11.193 1.00 25.41 C ATOM 497 O GLY A 30 9.531 3.103 11.971 1.00 11.30 O ATOM 0 H GLY A 30 11.150 0.076 11.009 1.00 24.44 H new ATOM 0 HA2 GLY A 30 8.468 0.604 10.647 1.00 32.22 H new ATOM 0 HA3 GLY A 30 8.724 0.763 12.373 1.00 32.22 H new ATOM 501 N TRP A 31 10.590 2.343 10.138 1.00 21.42 N ATOM 502 CA TRP A 31 11.205 3.628 9.826 1.00 13.03 C ATOM 503 C TRP A 31 10.154 4.642 9.387 1.00 72.50 C ATOM 504 O TRP A 31 8.963 4.334 9.339 1.00 64.42 O ATOM 505 CB TRP A 31 12.259 3.460 8.731 1.00 53.23 C ATOM 506 CG TRP A 31 13.630 3.175 9.264 1.00 0.44 C ATOM 507 CD1 TRP A 31 13.958 2.288 10.249 1.00 63.41 C ATOM 508 CD2 TRP A 31 14.857 3.782 8.844 1.00 55.54 C ATOM 509 NE1 TRP A 31 15.315 2.306 10.465 1.00 0.35 N ATOM 510 CE2 TRP A 31 15.889 3.214 9.615 1.00 11.34 C ATOM 511 CE3 TRP A 31 15.183 4.749 7.889 1.00 65.13 C ATOM 512 CZ2 TRP A 31 17.223 3.583 9.461 1.00 75.00 C ATOM 513 CZ3 TRP A 31 16.508 5.114 7.737 1.00 74.01 C ATOM 514 CH2 TRP A 31 17.514 4.532 8.519 1.00 60.32 C ATOM 0 H TRP A 31 10.821 1.595 9.484 1.00 21.42 H new ATOM 0 HA TRP A 31 11.687 4.001 10.730 1.00 13.03 H new ATOM 0 HB2 TRP A 31 11.958 2.648 8.069 1.00 53.23 H new ATOM 0 HB3 TRP A 31 12.293 4.367 8.127 1.00 53.23 H new ATOM 0 HD1 TRP A 31 13.254 1.664 10.780 1.00 63.41 H new ATOM 0 HE1 TRP A 31 15.814 1.736 11.148 1.00 0.35 H new ATOM 0 HE3 TRP A 31 14.414 5.203 7.281 1.00 65.13 H new ATOM 0 HZ2 TRP A 31 18.000 3.136 10.063 1.00 75.00 H new ATOM 0 HZ3 TRP A 31 16.772 5.861 7.003 1.00 74.01 H new ATOM 0 HH2 TRP A 31 18.540 4.838 8.376 1.00 60.32 H new ATOM 525 N ALA A 32 10.602 5.851 9.067 1.00 12.21 N ATOM 526 CA ALA A 32 9.699 6.909 8.629 1.00 24.14 C ATOM 527 C ALA A 32 9.465 6.843 7.124 1.00 20.41 C ATOM 528 O ALA A 32 9.844 5.871 6.470 1.00 71.31 O ATOM 529 CB ALA A 32 10.254 8.271 9.020 1.00 60.12 C ATOM 0 H ALA A 32 11.584 6.123 9.103 1.00 12.21 H new ATOM 0 HA ALA A 32 8.740 6.763 9.126 1.00 24.14 H new ATOM 0 HB1 ALA A 32 9.570 9.052 8.687 1.00 60.12 H new ATOM 0 HB2 ALA A 32 10.363 8.322 10.103 1.00 60.12 H new ATOM 0 HB3 ALA A 32 11.227 8.416 8.550 1.00 60.12 H new ATOM 535 N ILE A 33 8.838 7.881 6.581 1.00 23.14 N ATOM 536 CA ILE A 33 8.554 7.940 5.153 1.00 62.31 C ATOM 537 C ILE A 33 9.563 8.825 4.428 1.00 74.51 C ATOM 538 O ILE A 33 9.749 8.707 3.218 1.00 52.45 O ATOM 539 CB ILE A 33 7.134 8.471 4.883 1.00 42.13 C ATOM 540 CG1 ILE A 33 6.773 8.296 3.406 1.00 32.33 C ATOM 541 CG2 ILE A 33 7.030 9.934 5.289 1.00 33.50 C ATOM 542 CD1 ILE A 33 6.756 6.852 2.956 1.00 75.31 C ATOM 0 H ILE A 33 8.517 8.693 7.109 1.00 23.14 H new ATOM 0 HA ILE A 33 8.630 6.921 4.774 1.00 62.31 H new ATOM 0 HB ILE A 33 6.427 7.896 5.481 1.00 42.13 H new ATOM 0 HG12 ILE A 33 5.792 8.736 3.225 1.00 32.33 H new ATOM 0 HG13 ILE A 33 7.488 8.850 2.797 1.00 32.33 H new ATOM 0 HG21 ILE A 33 6.021 10.295 5.092 1.00 33.50 H new ATOM 0 HG22 ILE A 33 7.250 10.033 6.352 1.00 33.50 H new ATOM 0 HG23 ILE A 33 7.745 10.523 4.714 1.00 33.50 H new ATOM 0 HD11 ILE A 33 6.493 6.803 1.899 1.00 75.31 H new ATOM 0 HD12 ILE A 33 7.743 6.413 3.105 1.00 75.31 H new ATOM 0 HD13 ILE A 33 6.021 6.298 3.539 1.00 75.31 H new ATOM 554 N ASN A 34 10.212 9.709 5.178 1.00 42.04 N ATOM 555 CA ASN A 34 11.204 10.614 4.607 1.00 75.54 C ATOM 556 C ASN A 34 12.591 10.328 5.174 1.00 52.50 C ATOM 557 O ASN A 34 13.498 11.155 5.072 1.00 73.24 O ATOM 558 CB ASN A 34 10.816 12.068 4.882 1.00 23.24 C ATOM 559 CG ASN A 34 10.493 12.313 6.344 1.00 63.13 C ATOM 560 OD1 ASN A 34 11.147 11.771 7.235 1.00 62.21 O ATOM 561 ND2 ASN A 34 9.480 13.133 6.596 1.00 52.00 N ATOM 0 H ASN A 34 10.069 9.818 6.182 1.00 42.04 H new ATOM 0 HA ASN A 34 11.232 10.451 3.530 1.00 75.54 H new ATOM 0 HB2 ASN A 34 11.633 12.723 4.578 1.00 23.24 H new ATOM 0 HB3 ASN A 34 9.952 12.332 4.272 1.00 23.24 H new ATOM 0 HD21 ASN A 34 9.216 13.336 7.560 1.00 52.00 H new ATOM 0 HD22 ASN A 34 8.966 13.560 5.826 1.00 52.00 H new ATOM 568 N LYS A 35 12.749 9.153 5.772 1.00 20.24 N ATOM 569 CA LYS A 35 14.025 8.756 6.355 1.00 23.11 C ATOM 570 C LYS A 35 14.895 8.041 5.326 1.00 74.15 C ATOM 571 O LYS A 35 16.014 8.467 5.042 1.00 44.31 O ATOM 572 CB LYS A 35 13.797 7.847 7.565 1.00 75.34 C ATOM 573 CG LYS A 35 13.434 8.601 8.832 1.00 34.42 C ATOM 574 CD LYS A 35 14.672 9.005 9.614 1.00 0.42 C ATOM 575 CE LYS A 35 14.352 10.069 10.653 1.00 22.03 C ATOM 576 NZ LYS A 35 15.577 10.550 11.350 1.00 43.34 N ATOM 0 H LYS A 35 12.008 8.458 5.866 1.00 20.24 H new ATOM 0 HA LYS A 35 14.543 9.658 6.679 1.00 23.11 H new ATOM 0 HB2 LYS A 35 13.001 7.140 7.333 1.00 75.34 H new ATOM 0 HB3 LYS A 35 14.700 7.263 7.746 1.00 75.34 H new ATOM 0 HG2 LYS A 35 12.859 9.490 8.575 1.00 34.42 H new ATOM 0 HG3 LYS A 35 12.795 7.977 9.457 1.00 34.42 H new ATOM 0 HD2 LYS A 35 15.094 8.129 10.107 1.00 0.42 H new ATOM 0 HD3 LYS A 35 15.430 9.382 8.928 1.00 0.42 H new ATOM 0 HE2 LYS A 35 13.855 10.910 10.170 1.00 22.03 H new ATOM 0 HE3 LYS A 35 13.653 9.663 11.385 1.00 22.03 H new ATOM 0 HZ1 LYS A 35 15.317 11.274 12.050 1.00 43.34 H new ATOM 0 HZ2 LYS A 35 16.038 9.752 11.832 1.00 43.34 H new ATOM 0 HZ3 LYS A 35 16.233 10.960 10.655 1.00 43.34 H new ATOM 590 N ILE A 36 14.371 6.954 4.769 1.00 63.20 N ATOM 591 CA ILE A 36 15.099 6.182 3.769 1.00 2.22 C ATOM 592 C ILE A 36 15.652 7.086 2.673 1.00 42.33 C ATOM 593 O ILE A 36 16.710 6.814 2.105 1.00 62.24 O ATOM 594 CB ILE A 36 14.204 5.105 3.128 1.00 4.12 C ATOM 595 CG1 ILE A 36 12.824 5.682 2.809 1.00 73.13 C ATOM 596 CG2 ILE A 36 14.081 3.901 4.050 1.00 1.45 C ATOM 597 CD1 ILE A 36 11.965 4.763 1.969 1.00 75.02 C ATOM 0 H ILE A 36 13.446 6.588 4.993 1.00 63.20 H new ATOM 0 HA ILE A 36 15.925 5.695 4.286 1.00 2.22 H new ATOM 0 HB ILE A 36 14.665 4.778 2.196 1.00 4.12 H new ATOM 0 HG12 ILE A 36 12.305 5.899 3.743 1.00 73.13 H new ATOM 0 HG13 ILE A 36 12.948 6.630 2.285 1.00 73.13 H new ATOM 0 HG21 ILE A 36 13.445 3.149 3.583 1.00 1.45 H new ATOM 0 HG22 ILE A 36 15.070 3.479 4.231 1.00 1.45 H new ATOM 0 HG23 ILE A 36 13.640 4.212 4.997 1.00 1.45 H new ATOM 0 HD11 ILE A 36 11.001 5.236 1.782 1.00 75.02 H new ATOM 0 HD12 ILE A 36 12.463 4.566 1.020 1.00 75.02 H new ATOM 0 HD13 ILE A 36 11.811 3.823 2.500 1.00 75.02 H new ATOM 609 N ILE A 37 14.931 8.163 2.382 1.00 53.42 N ATOM 610 CA ILE A 37 15.351 9.109 1.355 1.00 12.35 C ATOM 611 C ILE A 37 16.612 9.855 1.778 1.00 12.35 C ATOM 612 O ILE A 37 17.635 9.801 1.097 1.00 44.44 O ATOM 613 CB ILE A 37 14.242 10.132 1.045 1.00 3.52 C ATOM 614 CG1 ILE A 37 12.975 9.417 0.573 1.00 62.23 C ATOM 615 CG2 ILE A 37 14.718 11.127 -0.003 1.00 71.15 C ATOM 616 CD1 ILE A 37 11.752 10.306 0.548 1.00 1.54 C ATOM 0 H ILE A 37 14.053 8.403 2.843 1.00 53.42 H new ATOM 0 HA ILE A 37 15.560 8.528 0.457 1.00 12.35 H new ATOM 0 HB ILE A 37 14.008 10.680 1.958 1.00 3.52 H new ATOM 0 HG12 ILE A 37 13.144 9.018 -0.427 1.00 62.23 H new ATOM 0 HG13 ILE A 37 12.783 8.567 1.227 1.00 62.23 H new ATOM 0 HG21 ILE A 37 13.924 11.844 -0.212 1.00 71.15 H new ATOM 0 HG22 ILE A 37 15.595 11.656 0.369 1.00 71.15 H new ATOM 0 HG23 ILE A 37 14.977 10.595 -0.919 1.00 71.15 H new ATOM 0 HD11 ILE A 37 10.892 9.732 0.203 1.00 1.54 H new ATOM 0 HD12 ILE A 37 11.557 10.685 1.551 1.00 1.54 H new ATOM 0 HD13 ILE A 37 11.924 11.143 -0.129 1.00 1.54 H new ATOM 628 N ASP A 38 16.531 10.549 2.908 1.00 12.32 N ATOM 629 CA ASP A 38 17.666 11.304 3.425 1.00 45.42 C ATOM 630 C ASP A 38 18.837 10.378 3.738 1.00 4.25 C ATOM 631 O ASP A 38 19.999 10.766 3.613 1.00 11.13 O ATOM 632 CB ASP A 38 17.263 12.079 4.680 1.00 14.30 C ATOM 633 CG ASP A 38 16.701 13.450 4.358 1.00 3.44 C ATOM 634 OD1 ASP A 38 17.389 14.223 3.659 1.00 12.31 O ATOM 635 OD2 ASP A 38 15.575 13.751 4.807 1.00 70.02 O ATOM 0 H ASP A 38 15.691 10.604 3.484 1.00 12.32 H new ATOM 0 HA ASP A 38 17.980 12.011 2.657 1.00 45.42 H new ATOM 0 HB2 ASP A 38 16.520 11.506 5.234 1.00 14.30 H new ATOM 0 HB3 ASP A 38 18.131 12.189 5.330 1.00 14.30 H new ATOM 640 N TRP A 39 18.523 9.154 4.147 1.00 5.32 N ATOM 641 CA TRP A 39 19.550 8.173 4.480 1.00 0.11 C ATOM 642 C TRP A 39 20.437 7.883 3.275 1.00 43.24 C ATOM 643 O TRP A 39 21.664 7.880 3.382 1.00 20.21 O ATOM 644 CB TRP A 39 18.905 6.878 4.977 1.00 10.32 C ATOM 645 CG TRP A 39 19.901 5.859 5.441 1.00 73.53 C ATOM 646 CD1 TRP A 39 20.358 5.679 6.715 1.00 14.32 C ATOM 647 CD2 TRP A 39 20.564 4.879 4.633 1.00 15.44 C ATOM 648 NE1 TRP A 39 21.265 4.648 6.749 1.00 74.32 N ATOM 649 CE2 TRP A 39 21.408 4.140 5.485 1.00 73.23 C ATOM 650 CE3 TRP A 39 20.525 4.554 3.275 1.00 74.10 C ATOM 651 CZ2 TRP A 39 22.205 3.097 5.020 1.00 41.43 C ATOM 652 CZ3 TRP A 39 21.317 3.519 2.815 1.00 52.30 C ATOM 653 CH2 TRP A 39 22.147 2.800 3.685 1.00 2.51 C ATOM 0 H TRP A 39 17.566 8.817 4.256 1.00 5.32 H new ATOM 0 HA TRP A 39 20.171 8.589 5.273 1.00 0.11 H new ATOM 0 HB2 TRP A 39 18.225 7.110 5.797 1.00 10.32 H new ATOM 0 HB3 TRP A 39 18.304 6.449 4.176 1.00 10.32 H new ATOM 0 HD1 TRP A 39 20.051 6.262 7.571 1.00 14.32 H new ATOM 0 HE1 TRP A 39 21.753 4.315 7.581 1.00 74.32 H new ATOM 0 HE3 TRP A 39 19.887 5.102 2.597 1.00 74.10 H new ATOM 0 HZ2 TRP A 39 22.846 2.542 5.689 1.00 41.43 H new ATOM 0 HZ3 TRP A 39 21.296 3.260 1.767 1.00 52.30 H new ATOM 0 HH2 TRP A 39 22.753 1.996 3.295 1.00 2.51 H new ATOM 664 N ILE A 40 19.810 7.641 2.128 1.00 23.14 N ATOM 665 CA ILE A 40 20.545 7.352 0.903 1.00 75.50 C ATOM 666 C ILE A 40 21.289 8.585 0.404 1.00 51.23 C ATOM 667 O ILE A 40 22.443 8.500 -0.016 1.00 42.32 O ATOM 668 CB ILE A 40 19.607 6.847 -0.209 1.00 74.34 C ATOM 669 CG1 ILE A 40 18.878 5.580 0.244 1.00 61.33 C ATOM 670 CG2 ILE A 40 20.392 6.585 -1.486 1.00 33.00 C ATOM 671 CD1 ILE A 40 17.673 5.239 -0.605 1.00 42.31 C ATOM 0 H ILE A 40 18.796 7.639 2.022 1.00 23.14 H new ATOM 0 HA ILE A 40 21.265 6.570 1.144 1.00 75.50 H new ATOM 0 HB ILE A 40 18.864 7.617 -0.414 1.00 74.34 H new ATOM 0 HG12 ILE A 40 19.575 4.743 0.223 1.00 61.33 H new ATOM 0 HG13 ILE A 40 18.560 5.704 1.279 1.00 61.33 H new ATOM 0 HG21 ILE A 40 19.715 6.229 -2.263 1.00 33.00 H new ATOM 0 HG22 ILE A 40 20.869 7.508 -1.816 1.00 33.00 H new ATOM 0 HG23 ILE A 40 21.155 5.830 -1.296 1.00 33.00 H new ATOM 0 HD11 ILE A 40 17.206 4.330 -0.226 1.00 42.31 H new ATOM 0 HD12 ILE A 40 16.956 6.059 -0.565 1.00 42.31 H new ATOM 0 HD13 ILE A 40 17.988 5.082 -1.637 1.00 42.31 H new ATOM 683 N LYS A 41 20.621 9.733 0.454 1.00 62.12 N ATOM 684 CA LYS A 41 21.219 10.986 0.010 1.00 0.50 C ATOM 685 C LYS A 41 22.518 11.265 0.759 1.00 1.14 C ATOM 686 O LYS A 41 23.401 11.960 0.256 1.00 53.40 O ATOM 687 CB LYS A 41 20.240 12.144 0.218 1.00 53.04 C ATOM 688 CG LYS A 41 20.183 13.110 -0.953 1.00 73.13 C ATOM 689 CD LYS A 41 19.874 14.525 -0.494 1.00 41.11 C ATOM 690 CE LYS A 41 19.361 15.384 -1.640 1.00 63.53 C ATOM 691 NZ LYS A 41 20.473 15.912 -2.478 1.00 62.33 N ATOM 0 H LYS A 41 19.665 9.821 0.798 1.00 62.12 H new ATOM 0 HA LYS A 41 21.445 10.895 -1.052 1.00 0.50 H new ATOM 0 HB2 LYS A 41 19.243 11.739 0.393 1.00 53.04 H new ATOM 0 HB3 LYS A 41 20.524 12.692 1.117 1.00 53.04 H new ATOM 0 HG2 LYS A 41 21.136 13.098 -1.482 1.00 73.13 H new ATOM 0 HG3 LYS A 41 19.421 12.781 -1.660 1.00 73.13 H new ATOM 0 HD2 LYS A 41 19.130 14.496 0.302 1.00 41.11 H new ATOM 0 HD3 LYS A 41 20.773 14.977 -0.074 1.00 41.11 H new ATOM 0 HE2 LYS A 41 18.686 14.795 -2.261 1.00 63.53 H new ATOM 0 HE3 LYS A 41 18.782 16.216 -1.239 1.00 63.53 H new ATOM 0 HZ1 LYS A 41 20.082 16.492 -3.248 1.00 62.33 H new ATOM 0 HZ2 LYS A 41 21.104 16.495 -1.891 1.00 62.33 H new ATOM 0 HZ3 LYS A 41 21.011 15.118 -2.881 1.00 62.33 H new ATOM 705 N LYS A 42 22.630 10.717 1.965 1.00 54.23 N ATOM 706 CA LYS A 42 23.822 10.904 2.783 1.00 32.22 C ATOM 707 C LYS A 42 24.782 9.729 2.622 1.00 15.24 C ATOM 708 O LYS A 42 25.510 9.379 3.551 1.00 24.50 O ATOM 709 CB LYS A 42 23.435 11.062 4.255 1.00 0.44 C ATOM 710 CG LYS A 42 22.805 12.406 4.577 1.00 0.44 C ATOM 711 CD LYS A 42 22.099 12.383 5.923 1.00 52.24 C ATOM 712 CE LYS A 42 23.069 12.636 7.066 1.00 3.21 C ATOM 713 NZ LYS A 42 22.369 13.099 8.296 1.00 52.31 N ATOM 0 H LYS A 42 21.909 10.139 2.397 1.00 54.23 H new ATOM 0 HA LYS A 42 24.325 11.810 2.446 1.00 32.22 H new ATOM 0 HB2 LYS A 42 22.738 10.269 4.526 1.00 0.44 H new ATOM 0 HB3 LYS A 42 24.324 10.930 4.872 1.00 0.44 H new ATOM 0 HG2 LYS A 42 23.575 13.178 4.582 1.00 0.44 H new ATOM 0 HG3 LYS A 42 22.093 12.671 3.796 1.00 0.44 H new ATOM 0 HD2 LYS A 42 21.314 13.139 5.936 1.00 52.24 H new ATOM 0 HD3 LYS A 42 21.613 11.417 6.064 1.00 52.24 H new ATOM 0 HE2 LYS A 42 23.619 11.721 7.284 1.00 3.21 H new ATOM 0 HE3 LYS A 42 23.801 13.384 6.762 1.00 3.21 H new ATOM 0 HZ1 LYS A 42 23.065 13.260 9.052 1.00 52.31 H new ATOM 0 HZ2 LYS A 42 21.864 13.986 8.095 1.00 52.31 H new ATOM 0 HZ3 LYS A 42 21.688 12.375 8.601 1.00 52.31 H new ATOM 727 N HIS A 43 24.778 9.125 1.438 1.00 13.42 N ATOM 728 CA HIS A 43 25.650 7.991 1.156 1.00 41.15 C ATOM 729 C HIS A 43 26.264 8.112 -0.236 1.00 24.32 C ATOM 730 O HIS A 43 27.475 7.966 -0.405 1.00 5.04 O ATOM 731 CB HIS A 43 24.871 6.681 1.270 1.00 71.41 C ATOM 732 CG HIS A 43 24.953 6.051 2.626 1.00 1.35 C ATOM 733 ND1 HIS A 43 25.590 4.851 2.862 1.00 4.41 N ATOM 734 CD2 HIS A 43 24.475 6.463 3.824 1.00 42.30 C ATOM 735 CE1 HIS A 43 25.499 4.552 4.145 1.00 23.45 C ATOM 736 NE2 HIS A 43 24.828 5.514 4.751 1.00 34.05 N ATOM 0 H HIS A 43 24.181 9.402 0.659 1.00 13.42 H new ATOM 0 HA HIS A 43 26.455 7.991 1.891 1.00 41.15 H new ATOM 0 HB2 HIS A 43 23.825 6.868 1.028 1.00 71.41 H new ATOM 0 HB3 HIS A 43 25.249 5.977 0.528 1.00 71.41 H new ATOM 0 HD2 HIS A 43 23.920 7.369 4.015 1.00 42.30 H new ATOM 0 HE1 HIS A 43 25.905 3.670 4.618 1.00 23.45 H new ATOM 0 HE2 HIS A 43 24.608 5.547 5.746 1.00 34.05 H new ATOM 744 N ILE A 44 25.422 8.378 -1.228 1.00 70.43 N ATOM 745 CA ILE A 44 25.883 8.518 -2.604 1.00 32.30 C ATOM 746 C ILE A 44 26.659 9.816 -2.794 1.00 42.41 C ATOM 747 O ILE A 44 26.849 10.583 -1.849 1.00 61.35 O ATOM 748 CB ILE A 44 24.707 8.486 -3.598 1.00 34.23 C ATOM 749 CG1 ILE A 44 24.060 9.869 -3.700 1.00 73.44 C ATOM 750 CG2 ILE A 44 23.681 7.446 -3.172 1.00 24.33 C ATOM 751 CD1 ILE A 44 23.641 10.441 -2.364 1.00 61.41 C ATOM 0 H ILE A 44 24.417 8.501 -1.105 1.00 70.43 H new ATOM 0 HA ILE A 44 26.540 7.672 -2.804 1.00 32.30 H new ATOM 0 HB ILE A 44 25.089 8.210 -4.581 1.00 34.23 H new ATOM 0 HG12 ILE A 44 24.761 10.555 -4.176 1.00 73.44 H new ATOM 0 HG13 ILE A 44 23.186 9.805 -4.349 1.00 73.44 H new ATOM 0 HG21 ILE A 44 22.856 7.436 -3.884 1.00 24.33 H new ATOM 0 HG22 ILE A 44 24.150 6.462 -3.145 1.00 24.33 H new ATOM 0 HG23 ILE A 44 23.301 7.694 -2.181 1.00 24.33 H new ATOM 0 HD11 ILE A 44 23.190 11.422 -2.513 1.00 61.41 H new ATOM 0 HD12 ILE A 44 22.916 9.776 -1.895 1.00 61.41 H new ATOM 0 HD13 ILE A 44 24.515 10.537 -1.719 1.00 61.41 H new