USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=5 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+ -134:sc= -0.668 (180deg=-3.32!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -143:sc= 0.0193 (180deg=-0.0176) USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0412) USER MOD Single : A 19 TYR OH : rot -15:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.364 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.621 K(o=-0.62,f=-1.2) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.985 K(o=-0.99,f=-1.7!) USER MOD Single : A 34 ASN : amide:sc= -0.436 X(o=-0.44,f=-0.086) 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= 0 X(o=0,f=-0.008) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 4 9.400 0.571 -1.599 1.00 22.45 N ATOM 38 CA ILE A 4 10.720 0.736 -2.196 1.00 15.43 C ATOM 39 C ILE A 4 10.649 1.595 -3.454 1.00 64.31 C ATOM 40 O ILE A 4 11.598 2.305 -3.787 1.00 72.42 O ATOM 41 CB ILE A 4 11.352 -0.623 -2.549 1.00 42.53 C ATOM 42 CG1 ILE A 4 11.251 -1.581 -1.361 1.00 72.53 C ATOM 43 CG2 ILE A 4 12.804 -0.439 -2.966 1.00 52.50 C ATOM 44 CD1 ILE A 4 11.927 -1.067 -0.110 1.00 14.42 C ATOM 0 HA ILE A 4 11.343 1.234 -1.453 1.00 15.43 H new ATOM 0 HB ILE A 4 10.805 -1.055 -3.387 1.00 42.53 H new ATOM 0 HG12 ILE A 4 10.199 -1.769 -1.145 1.00 72.53 H new ATOM 0 HG13 ILE A 4 11.695 -2.537 -1.637 1.00 72.53 H new ATOM 0 HG21 ILE A 4 13.237 -1.408 -3.212 1.00 52.50 H new ATOM 0 HG22 ILE A 4 12.852 0.213 -3.839 1.00 52.50 H new ATOM 0 HG23 ILE A 4 13.364 0.011 -2.146 1.00 52.50 H new ATOM 0 HD11 ILE A 4 11.815 -1.798 0.691 1.00 14.42 H new ATOM 0 HD12 ILE A 4 12.987 -0.906 -0.309 1.00 14.42 H new ATOM 0 HD13 ILE A 4 11.467 -0.126 0.191 1.00 14.42 H new ATOM 56 N ALA A 5 9.518 1.525 -4.149 1.00 5.53 N ATOM 57 CA ALA A 5 9.323 2.299 -5.368 1.00 54.15 C ATOM 58 C ALA A 5 9.533 3.788 -5.114 1.00 63.22 C ATOM 59 O ALA A 5 9.859 4.545 -6.029 1.00 31.30 O ATOM 60 CB ALA A 5 7.932 2.050 -5.934 1.00 22.21 C ATOM 0 H ALA A 5 8.724 0.940 -3.888 1.00 5.53 H new ATOM 0 HA ALA A 5 10.065 1.974 -6.097 1.00 54.15 H new ATOM 0 HB1 ALA A 5 7.800 2.634 -6.845 1.00 22.21 H new ATOM 0 HB2 ALA A 5 7.817 0.991 -6.163 1.00 22.21 H new ATOM 0 HB3 ALA A 5 7.182 2.347 -5.200 1.00 22.21 H new ATOM 66 N LYS A 6 9.345 4.202 -3.866 1.00 52.50 N ATOM 67 CA LYS A 6 9.514 5.601 -3.490 1.00 65.00 C ATOM 68 C LYS A 6 10.968 6.035 -3.652 1.00 13.34 C ATOM 69 O LYS A 6 11.248 7.175 -4.027 1.00 32.33 O ATOM 70 CB LYS A 6 9.063 5.820 -2.044 1.00 43.12 C ATOM 71 CG LYS A 6 8.300 7.117 -1.835 1.00 62.40 C ATOM 72 CD LYS A 6 8.573 7.709 -0.463 1.00 3.32 C ATOM 73 CE LYS A 6 8.607 9.229 -0.509 1.00 12.23 C ATOM 74 NZ LYS A 6 7.249 9.808 -0.704 1.00 52.33 N ATOM 0 H LYS A 6 9.075 3.589 -3.097 1.00 52.50 H new ATOM 0 HA LYS A 6 8.896 6.207 -4.152 1.00 65.00 H new ATOM 0 HB2 LYS A 6 8.433 4.984 -1.738 1.00 43.12 H new ATOM 0 HB3 LYS A 6 9.938 5.814 -1.394 1.00 43.12 H new ATOM 0 HG2 LYS A 6 8.583 7.835 -2.605 1.00 62.40 H new ATOM 0 HG3 LYS A 6 7.231 6.934 -1.947 1.00 62.40 H new ATOM 0 HD2 LYS A 6 7.803 7.382 0.235 1.00 3.32 H new ATOM 0 HD3 LYS A 6 9.525 7.334 -0.086 1.00 3.32 H new ATOM 0 HE2 LYS A 6 9.035 9.611 0.418 1.00 12.23 H new ATOM 0 HE3 LYS A 6 9.260 9.553 -1.319 1.00 12.23 H new ATOM 0 HZ1 LYS A 6 7.288 10.547 -1.435 1.00 52.33 H new ATOM 0 HZ2 LYS A 6 6.592 9.059 -1.003 1.00 52.33 H new ATOM 0 HZ3 LYS A 6 6.917 10.223 0.190 1.00 52.33 H new ATOM 88 N LEU A 7 11.889 5.121 -3.368 1.00 34.11 N ATOM 89 CA LEU A 7 13.314 5.409 -3.483 1.00 40.14 C ATOM 90 C LEU A 7 13.753 5.407 -4.944 1.00 65.20 C ATOM 91 O LEU A 7 14.728 6.064 -5.311 1.00 72.43 O ATOM 92 CB LEU A 7 14.128 4.383 -2.693 1.00 14.24 C ATOM 93 CG LEU A 7 13.950 4.412 -1.174 1.00 43.31 C ATOM 94 CD1 LEU A 7 14.045 5.838 -0.653 1.00 22.11 C ATOM 95 CD2 LEU A 7 12.621 3.786 -0.780 1.00 74.12 C ATOM 0 H LEU A 7 11.674 4.174 -3.056 1.00 34.11 H new ATOM 0 HA LEU A 7 13.493 6.401 -3.069 1.00 40.14 H new ATOM 0 HB2 LEU A 7 13.866 3.387 -3.051 1.00 14.24 H new ATOM 0 HB3 LEU A 7 15.184 4.535 -2.918 1.00 14.24 H new ATOM 0 HG LEU A 7 14.752 3.827 -0.722 1.00 43.31 H new ATOM 0 HD11 LEU A 7 13.916 5.839 0.429 1.00 22.11 H new ATOM 0 HD12 LEU A 7 15.022 6.252 -0.903 1.00 22.11 H new ATOM 0 HD13 LEU A 7 13.265 6.446 -1.112 1.00 22.11 H new ATOM 0 HD21 LEU A 7 12.512 3.816 0.304 1.00 74.12 H new ATOM 0 HD22 LEU A 7 11.806 4.342 -1.242 1.00 74.12 H new ATOM 0 HD23 LEU A 7 12.592 2.751 -1.119 1.00 74.12 H new ATOM 107 N VAL A 8 13.027 4.665 -5.774 1.00 52.21 N ATOM 108 CA VAL A 8 13.339 4.580 -7.196 1.00 23.03 C ATOM 109 C VAL A 8 13.072 5.906 -7.898 1.00 14.52 C ATOM 110 O VAL A 8 13.972 6.498 -8.493 1.00 13.33 O ATOM 111 CB VAL A 8 12.520 3.473 -7.885 1.00 22.50 C ATOM 112 CG1 VAL A 8 12.830 3.427 -9.373 1.00 61.24 C ATOM 113 CG2 VAL A 8 12.793 2.125 -7.234 1.00 11.14 C ATOM 0 H VAL A 8 12.218 4.114 -5.486 1.00 52.21 H new ATOM 0 HA VAL A 8 14.399 4.339 -7.273 1.00 23.03 H new ATOM 0 HB VAL A 8 11.461 3.701 -7.766 1.00 22.50 H new ATOM 0 HG11 VAL A 8 12.242 2.639 -9.843 1.00 61.24 H new ATOM 0 HG12 VAL A 8 12.580 4.386 -9.827 1.00 61.24 H new ATOM 0 HG13 VAL A 8 13.891 3.223 -9.517 1.00 61.24 H new ATOM 0 HG21 VAL A 8 12.206 1.354 -7.733 1.00 11.14 H new ATOM 0 HG22 VAL A 8 13.853 1.887 -7.321 1.00 11.14 H new ATOM 0 HG23 VAL A 8 12.516 2.167 -6.181 1.00 11.14 H new ATOM 123 N ALA A 9 11.828 6.368 -7.824 1.00 13.43 N ATOM 124 CA ALA A 9 11.441 7.627 -8.450 1.00 25.32 C ATOM 125 C ALA A 9 12.159 8.806 -7.801 1.00 62.44 C ATOM 126 O ALA A 9 12.344 9.852 -8.423 1.00 55.22 O ATOM 127 CB ALA A 9 9.934 7.815 -8.370 1.00 12.33 C ATOM 0 H ALA A 9 11.071 5.889 -7.337 1.00 13.43 H new ATOM 0 HA ALA A 9 11.736 7.589 -9.499 1.00 25.32 H new ATOM 0 HB1 ALA A 9 9.660 8.759 -8.841 1.00 12.33 H new ATOM 0 HB2 ALA A 9 9.437 6.994 -8.886 1.00 12.33 H new ATOM 0 HB3 ALA A 9 9.624 7.827 -7.325 1.00 12.33 H new ATOM 133 N LYS A 10 12.562 8.630 -6.547 1.00 60.15 N ATOM 134 CA LYS A 10 13.260 9.679 -5.814 1.00 24.44 C ATOM 135 C LYS A 10 14.734 9.727 -6.204 1.00 22.32 C ATOM 136 O LYS A 10 15.293 10.801 -6.425 1.00 42.04 O ATOM 137 CB LYS A 10 13.128 9.449 -4.306 1.00 42.43 C ATOM 138 CG LYS A 10 13.687 10.585 -3.467 1.00 41.30 C ATOM 139 CD LYS A 10 12.695 11.730 -3.347 1.00 3.13 C ATOM 140 CE LYS A 10 13.386 13.027 -2.956 1.00 2.45 C ATOM 141 NZ LYS A 10 12.468 14.196 -3.053 1.00 64.01 N ATOM 0 H LYS A 10 12.417 7.770 -6.017 1.00 60.15 H new ATOM 0 HA LYS A 10 12.803 10.634 -6.072 1.00 24.44 H new ATOM 0 HB2 LYS A 10 12.076 9.310 -4.059 1.00 42.43 H new ATOM 0 HB3 LYS A 10 13.643 8.525 -4.041 1.00 42.43 H new ATOM 0 HG2 LYS A 10 13.939 10.215 -2.473 1.00 41.30 H new ATOM 0 HG3 LYS A 10 14.612 10.949 -3.915 1.00 41.30 H new ATOM 0 HD2 LYS A 10 12.176 11.865 -4.296 1.00 3.13 H new ATOM 0 HD3 LYS A 10 11.938 11.481 -2.603 1.00 3.13 H new ATOM 0 HE2 LYS A 10 13.763 12.945 -1.936 1.00 2.45 H new ATOM 0 HE3 LYS A 10 14.249 13.188 -3.603 1.00 2.45 H new ATOM 0 HZ1 LYS A 10 12.977 15.061 -2.778 1.00 64.01 H new ATOM 0 HZ2 LYS A 10 12.128 14.290 -4.031 1.00 64.01 H new ATOM 0 HZ3 LYS A 10 11.657 14.055 -2.417 1.00 64.01 H new ATOM 155 N PHE A 11 15.358 8.556 -6.287 1.00 50.34 N ATOM 156 CA PHE A 11 16.767 8.465 -6.652 1.00 1.23 C ATOM 157 C PHE A 11 16.934 7.811 -8.020 1.00 71.01 C ATOM 158 O PHE A 11 17.222 8.482 -9.010 1.00 62.11 O ATOM 159 CB PHE A 11 17.538 7.670 -5.596 1.00 42.02 C ATOM 160 CG PHE A 11 17.712 8.407 -4.299 1.00 33.21 C ATOM 161 CD1 PHE A 11 18.712 9.355 -4.154 1.00 30.44 C ATOM 162 CD2 PHE A 11 16.874 8.152 -3.225 1.00 3.11 C ATOM 163 CE1 PHE A 11 18.874 10.033 -2.961 1.00 1.24 C ATOM 164 CE2 PHE A 11 17.031 8.828 -2.029 1.00 44.05 C ATOM 165 CZ PHE A 11 18.032 9.771 -1.898 1.00 21.43 C ATOM 0 H PHE A 11 14.910 7.658 -6.106 1.00 50.34 H new ATOM 0 HA PHE A 11 17.170 9.477 -6.702 1.00 1.23 H new ATOM 0 HB2 PHE A 11 17.015 6.733 -5.405 1.00 42.02 H new ATOM 0 HB3 PHE A 11 18.520 7.412 -5.992 1.00 42.02 H new ATOM 0 HD1 PHE A 11 19.372 9.566 -4.982 1.00 30.44 H new ATOM 0 HD2 PHE A 11 16.089 7.417 -3.323 1.00 3.11 H new ATOM 0 HE1 PHE A 11 19.659 10.768 -2.860 1.00 1.24 H new ATOM 0 HE2 PHE A 11 16.372 8.619 -1.199 1.00 44.05 H new ATOM 0 HZ PHE A 11 18.156 10.302 -0.966 1.00 21.43 H new ATOM 175 N GLY A 12 16.751 6.495 -8.067 1.00 33.24 N ATOM 176 CA GLY A 12 16.886 5.771 -9.317 1.00 74.30 C ATOM 177 C GLY A 12 16.888 4.268 -9.119 1.00 62.14 C ATOM 178 O GLY A 12 17.310 3.774 -8.074 1.00 64.50 O ATOM 0 H GLY A 12 16.512 5.917 -7.261 1.00 33.24 H new ATOM 0 HA2 GLY A 12 16.068 6.046 -9.983 1.00 74.30 H new ATOM 0 HA3 GLY A 12 17.811 6.071 -9.809 1.00 74.30 H new ATOM 182 N TRP A 13 16.415 3.540 -10.124 1.00 52.13 N ATOM 183 CA TRP A 13 16.363 2.084 -10.055 1.00 53.11 C ATOM 184 C TRP A 13 17.716 1.510 -9.651 1.00 61.44 C ATOM 185 O TRP A 13 17.844 0.804 -8.650 1.00 41.34 O ATOM 186 CB TRP A 13 15.930 1.504 -11.403 1.00 10.14 C ATOM 187 CG TRP A 13 14.650 0.728 -11.332 1.00 31.13 C ATOM 188 CD1 TRP A 13 13.641 0.726 -12.252 1.00 35.14 C ATOM 189 CD2 TRP A 13 14.242 -0.158 -10.284 1.00 31.05 C ATOM 190 NE1 TRP A 13 12.630 -0.108 -11.838 1.00 55.14 N ATOM 191 CE2 TRP A 13 12.975 -0.663 -10.635 1.00 15.14 C ATOM 192 CE3 TRP A 13 14.824 -0.576 -9.084 1.00 5.40 C ATOM 193 CZ2 TRP A 13 12.282 -1.562 -9.828 1.00 1.23 C ATOM 194 CZ3 TRP A 13 14.136 -1.468 -8.284 1.00 52.41 C ATOM 195 CH2 TRP A 13 12.876 -1.954 -8.659 1.00 1.52 C ATOM 0 H TRP A 13 16.062 3.934 -10.996 1.00 52.13 H new ATOM 0 HA TRP A 13 15.631 1.807 -9.297 1.00 53.11 H new ATOM 0 HB2 TRP A 13 15.814 2.317 -12.120 1.00 10.14 H new ATOM 0 HB3 TRP A 13 16.720 0.855 -11.782 1.00 10.14 H new ATOM 0 HD1 TRP A 13 13.638 1.296 -13.170 1.00 35.14 H new ATOM 0 HE1 TRP A 13 11.763 -0.285 -12.345 1.00 55.14 H new ATOM 0 HE3 TRP A 13 15.795 -0.208 -8.787 1.00 5.40 H new ATOM 0 HZ2 TRP A 13 11.310 -1.936 -10.115 1.00 1.23 H new ATOM 0 HZ3 TRP A 13 14.576 -1.796 -7.354 1.00 52.41 H new ATOM 0 HH2 TRP A 13 12.364 -2.651 -8.013 1.00 1.52 H new ATOM 206 N PRO A 14 18.752 1.817 -10.447 1.00 33.33 N ATOM 207 CA PRO A 14 20.114 1.341 -10.191 1.00 5.01 C ATOM 208 C PRO A 14 20.736 1.997 -8.963 1.00 5.11 C ATOM 209 O PRO A 14 21.828 1.622 -8.533 1.00 52.03 O ATOM 210 CB PRO A 14 20.875 1.746 -11.456 1.00 72.23 C ATOM 211 CG PRO A 14 20.114 2.905 -12.001 1.00 73.20 C ATOM 212 CD PRO A 14 18.672 2.652 -11.656 1.00 50.45 C ATOM 0 HA PRO A 14 20.140 0.271 -9.986 1.00 5.01 H new ATOM 0 HB2 PRO A 14 21.905 2.021 -11.228 1.00 72.23 H new ATOM 0 HB3 PRO A 14 20.915 0.926 -12.173 1.00 72.23 H new ATOM 0 HG2 PRO A 14 20.462 3.841 -11.563 1.00 73.20 H new ATOM 0 HG3 PRO A 14 20.249 2.988 -13.079 1.00 73.20 H new ATOM 0 HD2 PRO A 14 18.135 3.582 -11.467 1.00 50.45 H new ATOM 0 HD3 PRO A 14 18.149 2.140 -12.464 1.00 50.45 H new ATOM 220 N ILE A 15 20.036 2.977 -8.403 1.00 13.14 N ATOM 221 CA ILE A 15 20.519 3.684 -7.223 1.00 25.51 C ATOM 222 C ILE A 15 19.945 3.079 -5.946 1.00 65.22 C ATOM 223 O ILE A 15 20.517 3.226 -4.865 1.00 74.45 O ATOM 224 CB ILE A 15 20.159 5.180 -7.276 1.00 24.02 C ATOM 225 CG1 ILE A 15 20.766 5.829 -8.521 1.00 42.24 C ATOM 226 CG2 ILE A 15 20.640 5.885 -6.017 1.00 3.35 C ATOM 227 CD1 ILE A 15 22.277 5.765 -8.561 1.00 11.20 C ATOM 0 H ILE A 15 19.132 3.300 -8.747 1.00 13.14 H new ATOM 0 HA ILE A 15 21.604 3.580 -7.215 1.00 25.51 H new ATOM 0 HB ILE A 15 19.075 5.276 -7.331 1.00 24.02 H new ATOM 0 HG12 ILE A 15 20.366 5.338 -9.408 1.00 42.24 H new ATOM 0 HG13 ILE A 15 20.453 6.872 -8.566 1.00 42.24 H new ATOM 0 HG21 ILE A 15 20.378 6.942 -6.069 1.00 3.35 H new ATOM 0 HG22 ILE A 15 20.165 5.436 -5.145 1.00 3.35 H new ATOM 0 HG23 ILE A 15 21.722 5.783 -5.934 1.00 3.35 H new ATOM 0 HD11 ILE A 15 22.637 6.244 -9.471 1.00 11.20 H new ATOM 0 HD12 ILE A 15 22.686 6.281 -7.693 1.00 11.20 H new ATOM 0 HD13 ILE A 15 22.598 4.723 -8.548 1.00 11.20 H new ATOM 239 N VAL A 16 18.812 2.396 -6.078 1.00 45.35 N ATOM 240 CA VAL A 16 18.162 1.766 -4.936 1.00 72.11 C ATOM 241 C VAL A 16 18.586 0.308 -4.798 1.00 11.15 C ATOM 242 O VAL A 16 18.580 -0.250 -3.700 1.00 62.43 O ATOM 243 CB VAL A 16 16.628 1.834 -5.056 1.00 72.31 C ATOM 244 CG1 VAL A 16 16.146 3.272 -4.946 1.00 44.40 C ATOM 245 CG2 VAL A 16 16.168 1.207 -6.364 1.00 11.51 C ATOM 0 H VAL A 16 18.326 2.265 -6.965 1.00 45.35 H new ATOM 0 HA VAL A 16 18.475 2.318 -4.049 1.00 72.11 H new ATOM 0 HB VAL A 16 16.191 1.267 -4.234 1.00 72.31 H new ATOM 0 HG11 VAL A 16 15.060 3.299 -5.033 1.00 44.40 H new ATOM 0 HG12 VAL A 16 16.443 3.682 -3.981 1.00 44.40 H new ATOM 0 HG13 VAL A 16 16.589 3.866 -5.745 1.00 44.40 H new ATOM 0 HG21 VAL A 16 15.082 1.264 -6.432 1.00 11.51 H new ATOM 0 HG22 VAL A 16 16.613 1.745 -7.201 1.00 11.51 H new ATOM 0 HG23 VAL A 16 16.480 0.163 -6.396 1.00 11.51 H new ATOM 255 N LYS A 17 18.954 -0.304 -5.918 1.00 23.12 N ATOM 256 CA LYS A 17 19.384 -1.697 -5.923 1.00 71.41 C ATOM 257 C LYS A 17 20.695 -1.866 -5.162 1.00 12.45 C ATOM 258 O LYS A 17 20.992 -2.944 -4.647 1.00 0.33 O ATOM 259 CB LYS A 17 19.549 -2.196 -7.360 1.00 63.15 C ATOM 260 CG LYS A 17 18.255 -2.684 -7.988 1.00 32.03 C ATOM 261 CD LYS A 17 18.518 -3.654 -9.127 1.00 63.11 C ATOM 262 CE LYS A 17 17.272 -3.875 -9.970 1.00 72.42 C ATOM 263 NZ LYS A 17 16.156 -4.452 -9.170 1.00 63.52 N ATOM 0 H LYS A 17 18.963 0.143 -6.835 1.00 23.12 H new ATOM 0 HA LYS A 17 18.616 -2.289 -5.424 1.00 71.41 H new ATOM 0 HB2 LYS A 17 19.958 -1.391 -7.970 1.00 63.15 H new ATOM 0 HB3 LYS A 17 20.277 -3.007 -7.373 1.00 63.15 H new ATOM 0 HG2 LYS A 17 17.642 -3.170 -7.229 1.00 32.03 H new ATOM 0 HG3 LYS A 17 17.686 -1.832 -8.359 1.00 32.03 H new ATOM 0 HD2 LYS A 17 19.321 -3.269 -9.756 1.00 63.11 H new ATOM 0 HD3 LYS A 17 18.859 -4.607 -8.723 1.00 63.11 H new ATOM 0 HE2 LYS A 17 16.955 -2.927 -10.405 1.00 72.42 H new ATOM 0 HE3 LYS A 17 17.508 -4.543 -10.799 1.00 72.42 H new ATOM 0 HZ1 LYS A 17 15.626 -5.131 -9.753 1.00 63.52 H new ATOM 0 HZ2 LYS A 17 16.542 -4.938 -8.336 1.00 63.52 H new ATOM 0 HZ3 LYS A 17 15.519 -3.690 -8.862 1.00 63.52 H new ATOM 277 N LYS A 18 21.475 -0.793 -5.092 1.00 44.54 N ATOM 278 CA LYS A 18 22.754 -0.820 -4.391 1.00 54.53 C ATOM 279 C LYS A 18 22.550 -0.706 -2.884 1.00 32.31 C ATOM 280 O LYS A 18 23.356 -1.206 -2.099 1.00 63.55 O ATOM 281 CB LYS A 18 23.652 0.318 -4.882 1.00 51.11 C ATOM 282 CG LYS A 18 24.677 -0.119 -5.914 1.00 51.45 C ATOM 283 CD LYS A 18 26.033 0.517 -5.657 1.00 61.50 C ATOM 284 CE LYS A 18 26.043 1.987 -6.045 1.00 53.14 C ATOM 285 NZ LYS A 18 26.077 2.170 -7.523 1.00 2.31 N ATOM 0 H LYS A 18 21.244 0.107 -5.512 1.00 44.54 H new ATOM 0 HA LYS A 18 23.237 -1.774 -4.604 1.00 54.53 H new ATOM 0 HB2 LYS A 18 23.029 1.103 -5.311 1.00 51.11 H new ATOM 0 HB3 LYS A 18 24.171 0.754 -4.029 1.00 51.11 H new ATOM 0 HG2 LYS A 18 24.774 -1.205 -5.895 1.00 51.45 H new ATOM 0 HG3 LYS A 18 24.330 0.153 -6.911 1.00 51.45 H new ATOM 0 HD2 LYS A 18 26.289 0.417 -4.602 1.00 61.50 H new ATOM 0 HD3 LYS A 18 26.798 -0.015 -6.223 1.00 61.50 H new ATOM 0 HE2 LYS A 18 25.158 2.476 -5.639 1.00 53.14 H new ATOM 0 HE3 LYS A 18 26.910 2.475 -5.599 1.00 53.14 H new ATOM 0 HZ1 LYS A 18 26.253 3.171 -7.745 1.00 2.31 H new ATOM 0 HZ2 LYS A 18 26.837 1.587 -7.928 1.00 2.31 H new ATOM 0 HZ3 LYS A 18 25.165 1.881 -7.930 1.00 2.31 H new ATOM 299 N TYR A 19 21.467 -0.048 -2.486 1.00 2.42 N ATOM 300 CA TYR A 19 21.158 0.132 -1.072 1.00 63.32 C ATOM 301 C TYR A 19 19.890 -0.626 -0.691 1.00 62.12 C ATOM 302 O TYR A 19 19.201 -0.266 0.263 1.00 0.24 O ATOM 303 CB TYR A 19 20.994 1.618 -0.749 1.00 23.31 C ATOM 304 CG TYR A 19 22.241 2.434 -1.005 1.00 53.32 C ATOM 305 CD1 TYR A 19 22.563 2.862 -2.287 1.00 51.43 C ATOM 306 CD2 TYR A 19 23.097 2.777 0.034 1.00 33.01 C ATOM 307 CE1 TYR A 19 23.701 3.608 -2.527 1.00 10.15 C ATOM 308 CE2 TYR A 19 24.236 3.524 -0.196 1.00 20.45 C ATOM 309 CZ TYR A 19 24.534 3.937 -1.477 1.00 70.44 C ATOM 310 OH TYR A 19 25.669 4.679 -1.710 1.00 52.25 O ATOM 0 H TYR A 19 20.788 0.370 -3.122 1.00 2.42 H new ATOM 0 HA TYR A 19 21.988 -0.269 -0.491 1.00 63.32 H new ATOM 0 HB2 TYR A 19 20.176 2.023 -1.345 1.00 23.31 H new ATOM 0 HB3 TYR A 19 20.709 1.724 0.298 1.00 23.31 H new ATOM 0 HD1 TYR A 19 21.912 2.607 -3.110 1.00 51.43 H new ATOM 0 HD2 TYR A 19 22.868 2.454 1.039 1.00 33.01 H new ATOM 0 HE1 TYR A 19 23.937 3.932 -3.530 1.00 10.15 H new ATOM 0 HE2 TYR A 19 24.890 3.783 0.624 1.00 20.45 H new ATOM 0 HH TYR A 19 25.865 4.684 -2.670 1.00 52.25 H new ATOM 320 N TYR A 20 19.589 -1.678 -1.444 1.00 61.22 N ATOM 321 CA TYR A 20 18.403 -2.487 -1.188 1.00 64.21 C ATOM 322 C TYR A 20 18.587 -3.343 0.061 1.00 24.14 C ATOM 323 O TYR A 20 17.620 -3.848 0.631 1.00 13.23 O ATOM 324 CB TYR A 20 18.100 -3.381 -2.392 1.00 3.11 C ATOM 325 CG TYR A 20 16.645 -3.373 -2.800 1.00 75.33 C ATOM 326 CD1 TYR A 20 15.635 -3.353 -1.846 1.00 21.45 C ATOM 327 CD2 TYR A 20 16.278 -3.387 -4.140 1.00 63.24 C ATOM 328 CE1 TYR A 20 14.304 -3.347 -2.214 1.00 34.12 C ATOM 329 CE2 TYR A 20 14.949 -3.380 -4.518 1.00 5.42 C ATOM 330 CZ TYR A 20 13.966 -3.360 -3.551 1.00 51.30 C ATOM 331 OH TYR A 20 12.641 -3.354 -3.923 1.00 1.50 O ATOM 0 H TYR A 20 20.150 -1.991 -2.237 1.00 61.22 H new ATOM 0 HA TYR A 20 17.563 -1.812 -1.024 1.00 64.21 H new ATOM 0 HB2 TYR A 20 18.707 -3.057 -3.237 1.00 3.11 H new ATOM 0 HB3 TYR A 20 18.398 -4.403 -2.159 1.00 3.11 H new ATOM 0 HD1 TYR A 20 15.896 -3.342 -0.798 1.00 21.45 H new ATOM 0 HD2 TYR A 20 17.045 -3.404 -4.900 1.00 63.24 H new ATOM 0 HE1 TYR A 20 13.532 -3.332 -1.459 1.00 34.12 H new ATOM 0 HE2 TYR A 20 14.682 -3.390 -5.564 1.00 5.42 H new ATOM 0 HH TYR A 20 12.576 -3.364 -4.901 1.00 1.50 H new ATOM 341 N LYS A 21 19.837 -3.502 0.483 1.00 44.02 N ATOM 342 CA LYS A 21 20.152 -4.294 1.666 1.00 73.53 C ATOM 343 C LYS A 21 20.011 -3.458 2.934 1.00 64.52 C ATOM 344 O LYS A 21 20.296 -3.932 4.034 1.00 54.43 O ATOM 345 CB LYS A 21 21.572 -4.855 1.566 1.00 21.44 C ATOM 346 CG LYS A 21 21.663 -6.144 0.768 1.00 73.31 C ATOM 347 CD LYS A 21 23.103 -6.489 0.426 1.00 13.44 C ATOM 348 CE LYS A 21 23.543 -5.822 -0.868 1.00 4.55 C ATOM 349 NZ LYS A 21 25.019 -5.630 -0.918 1.00 64.31 N ATOM 0 H LYS A 21 20.650 -3.092 0.022 1.00 44.02 H new ATOM 0 HA LYS A 21 19.444 -5.122 1.718 1.00 73.53 H new ATOM 0 HB2 LYS A 21 22.217 -4.107 1.106 1.00 21.44 H new ATOM 0 HB3 LYS A 21 21.955 -5.032 2.571 1.00 21.44 H new ATOM 0 HG2 LYS A 21 21.219 -6.959 1.340 1.00 73.31 H new ATOM 0 HG3 LYS A 21 21.084 -6.046 -0.150 1.00 73.31 H new ATOM 0 HD2 LYS A 21 23.757 -6.174 1.239 1.00 13.44 H new ATOM 0 HD3 LYS A 21 23.207 -7.570 0.333 1.00 13.44 H new ATOM 0 HE2 LYS A 21 23.227 -6.430 -1.716 1.00 4.55 H new ATOM 0 HE3 LYS A 21 23.047 -4.856 -0.966 1.00 4.55 H new ATOM 0 HZ1 LYS A 21 25.279 -5.173 -1.815 1.00 64.31 H new ATOM 0 HZ2 LYS A 21 25.318 -5.029 -0.123 1.00 64.31 H new ATOM 0 HZ3 LYS A 21 25.492 -6.554 -0.850 1.00 64.31 H new ATOM 363 N GLN A 22 19.571 -2.215 2.772 1.00 75.13 N ATOM 364 CA GLN A 22 19.392 -1.315 3.905 1.00 41.35 C ATOM 365 C GLN A 22 17.978 -0.745 3.930 1.00 53.15 C ATOM 366 O GLN A 22 17.260 -0.883 4.921 1.00 60.14 O ATOM 367 CB GLN A 22 20.412 -0.176 3.844 1.00 62.41 C ATOM 368 CG GLN A 22 21.824 -0.604 4.212 1.00 33.15 C ATOM 369 CD GLN A 22 21.882 -1.350 5.531 1.00 71.11 C ATOM 370 OE1 GLN A 22 21.063 -1.124 6.422 1.00 74.31 O ATOM 371 NE2 GLN A 22 22.853 -2.246 5.662 1.00 4.21 N ATOM 0 H GLN A 22 19.332 -1.808 1.868 1.00 75.13 H new ATOM 0 HA GLN A 22 19.550 -1.887 4.819 1.00 41.35 H new ATOM 0 HB2 GLN A 22 20.418 0.241 2.837 1.00 62.41 H new ATOM 0 HB3 GLN A 22 20.096 0.621 4.517 1.00 62.41 H new ATOM 0 HG2 GLN A 22 22.225 -1.239 3.422 1.00 33.15 H new ATOM 0 HG3 GLN A 22 22.464 0.277 4.269 1.00 33.15 H new ATOM 0 HE21 GLN A 22 23.510 -2.401 4.898 1.00 4.21 H new ATOM 0 HE22 GLN A 22 22.942 -2.779 6.527 1.00 4.21 H new ATOM 380 N ILE A 23 17.584 -0.104 2.834 1.00 32.22 N ATOM 381 CA ILE A 23 16.255 0.486 2.731 1.00 71.31 C ATOM 382 C ILE A 23 15.175 -0.525 3.100 1.00 34.13 C ATOM 383 O ILE A 23 14.509 -0.390 4.127 1.00 62.32 O ATOM 384 CB ILE A 23 15.983 1.015 1.311 1.00 53.15 C ATOM 385 CG1 ILE A 23 17.015 2.079 0.933 1.00 42.23 C ATOM 386 CG2 ILE A 23 14.573 1.580 1.217 1.00 62.01 C ATOM 387 CD1 ILE A 23 17.426 2.033 -0.522 1.00 61.23 C ATOM 0 H ILE A 23 18.166 0.020 2.006 1.00 32.22 H new ATOM 0 HA ILE A 23 16.224 1.320 3.433 1.00 71.31 H new ATOM 0 HB ILE A 23 16.069 0.186 0.608 1.00 53.15 H new ATOM 0 HG12 ILE A 23 16.607 3.065 1.156 1.00 42.23 H new ATOM 0 HG13 ILE A 23 17.900 1.952 1.556 1.00 42.23 H new ATOM 0 HG21 ILE A 23 14.396 1.950 0.207 1.00 62.01 H new ATOM 0 HG22 ILE A 23 13.851 0.797 1.448 1.00 62.01 H new ATOM 0 HG23 ILE A 23 14.461 2.398 1.928 1.00 62.01 H new ATOM 0 HD11 ILE A 23 18.159 2.815 -0.718 1.00 61.23 H new ATOM 0 HD12 ILE A 23 17.864 1.060 -0.746 1.00 61.23 H new ATOM 0 HD13 ILE A 23 16.551 2.190 -1.152 1.00 61.23 H new ATOM 399 N MET A 24 15.007 -1.539 2.257 1.00 2.32 N ATOM 400 CA MET A 24 14.009 -2.575 2.497 1.00 43.21 C ATOM 401 C MET A 24 14.240 -3.250 3.845 1.00 61.41 C ATOM 402 O MET A 24 13.318 -3.818 4.430 1.00 62.22 O ATOM 403 CB MET A 24 14.046 -3.617 1.378 1.00 64.32 C ATOM 404 CG MET A 24 12.709 -4.299 1.138 1.00 23.41 C ATOM 405 SD MET A 24 12.840 -5.714 0.027 1.00 3.51 S ATOM 406 CE MET A 24 12.882 -7.065 1.202 1.00 4.42 C ATOM 0 H MET A 24 15.549 -1.665 1.402 1.00 2.32 H new ATOM 0 HA MET A 24 13.027 -2.103 2.511 1.00 43.21 H new ATOM 0 HB2 MET A 24 14.370 -3.136 0.455 1.00 64.32 H new ATOM 0 HB3 MET A 24 14.792 -4.374 1.622 1.00 64.32 H new ATOM 0 HG2 MET A 24 12.297 -4.628 2.092 1.00 23.41 H new ATOM 0 HG3 MET A 24 12.007 -3.577 0.720 1.00 23.41 H new ATOM 0 HE1 MET A 24 12.962 -8.011 0.666 1.00 4.42 H new ATOM 0 HE2 MET A 24 13.742 -6.947 1.861 1.00 4.42 H new ATOM 0 HE3 MET A 24 11.967 -7.060 1.795 1.00 4.42 H new ATOM 416 N GLN A 25 15.475 -3.185 4.331 1.00 44.30 N ATOM 417 CA GLN A 25 15.826 -3.792 5.610 1.00 51.54 C ATOM 418 C GLN A 25 15.364 -2.918 6.771 1.00 32.35 C ATOM 419 O GLN A 25 15.215 -3.393 7.898 1.00 73.25 O ATOM 420 CB GLN A 25 17.337 -4.016 5.694 1.00 34.25 C ATOM 421 CG GLN A 25 17.788 -4.629 7.010 1.00 34.05 C ATOM 422 CD GLN A 25 18.163 -3.584 8.043 1.00 72.03 C ATOM 423 OE1 GLN A 25 18.574 -2.475 7.699 1.00 30.23 O ATOM 424 NE2 GLN A 25 18.023 -3.933 9.316 1.00 11.43 N ATOM 0 H GLN A 25 16.249 -2.718 3.859 1.00 44.30 H new ATOM 0 HA GLN A 25 15.319 -4.754 5.679 1.00 51.54 H new ATOM 0 HB2 GLN A 25 17.646 -4.666 4.875 1.00 34.25 H new ATOM 0 HB3 GLN A 25 17.846 -3.062 5.553 1.00 34.25 H new ATOM 0 HG2 GLN A 25 16.990 -5.256 7.407 1.00 34.05 H new ATOM 0 HG3 GLN A 25 18.644 -5.279 6.829 1.00 34.05 H new ATOM 0 HE21 GLN A 25 17.679 -4.863 9.555 1.00 11.43 H new ATOM 0 HE22 GLN A 25 18.260 -3.271 10.055 1.00 11.43 H new ATOM 433 N PHE A 26 15.139 -1.639 6.491 1.00 52.03 N ATOM 434 CA PHE A 26 14.695 -0.699 7.513 1.00 52.51 C ATOM 435 C PHE A 26 13.171 -0.641 7.574 1.00 22.11 C ATOM 436 O PHE A 26 12.579 -0.740 8.649 1.00 54.20 O ATOM 437 CB PHE A 26 15.258 0.696 7.232 1.00 2.12 C ATOM 438 CG PHE A 26 16.733 0.810 7.492 1.00 0.44 C ATOM 439 CD1 PHE A 26 17.292 0.264 8.637 1.00 43.54 C ATOM 440 CD2 PHE A 26 17.560 1.463 6.593 1.00 41.23 C ATOM 441 CE1 PHE A 26 18.649 0.369 8.879 1.00 40.03 C ATOM 442 CE2 PHE A 26 18.918 1.570 6.829 1.00 13.53 C ATOM 443 CZ PHE A 26 19.463 1.022 7.973 1.00 31.34 C ATOM 0 H PHE A 26 15.257 -1.229 5.564 1.00 52.03 H new ATOM 0 HA PHE A 26 15.067 -1.047 8.477 1.00 52.51 H new ATOM 0 HB2 PHE A 26 15.059 0.957 6.193 1.00 2.12 H new ATOM 0 HB3 PHE A 26 14.731 1.423 7.850 1.00 2.12 H new ATOM 0 HD1 PHE A 26 16.661 -0.249 9.348 1.00 43.54 H new ATOM 0 HD2 PHE A 26 17.139 1.894 5.697 1.00 41.23 H new ATOM 0 HE1 PHE A 26 19.073 -0.059 9.775 1.00 40.03 H new ATOM 0 HE2 PHE A 26 19.552 2.081 6.120 1.00 13.53 H new ATOM 0 HZ PHE A 26 20.524 1.103 8.160 1.00 31.34 H new ATOM 453 N ILE A 27 12.544 -0.480 6.414 1.00 62.33 N ATOM 454 CA ILE A 27 11.090 -0.410 6.335 1.00 64.11 C ATOM 455 C ILE A 27 10.443 -1.584 7.062 1.00 2.22 C ATOM 456 O ILE A 27 9.335 -1.469 7.584 1.00 72.53 O ATOM 457 CB ILE A 27 10.606 -0.396 4.873 1.00 30.40 C ATOM 458 CG1 ILE A 27 10.876 -1.749 4.210 1.00 4.25 C ATOM 459 CG2 ILE A 27 11.286 0.724 4.100 1.00 22.31 C ATOM 460 CD1 ILE A 27 9.674 -2.667 4.198 1.00 1.31 C ATOM 0 H ILE A 27 13.020 -0.396 5.516 1.00 62.33 H new ATOM 0 HA ILE A 27 10.792 0.521 6.817 1.00 64.11 H new ATOM 0 HB ILE A 27 9.531 -0.216 4.864 1.00 30.40 H new ATOM 0 HG12 ILE A 27 11.206 -1.582 3.185 1.00 4.25 H new ATOM 0 HG13 ILE A 27 11.695 -2.243 4.732 1.00 4.25 H new ATOM 0 HG21 ILE A 27 10.933 0.720 3.069 1.00 22.31 H new ATOM 0 HG22 ILE A 27 11.047 1.682 4.562 1.00 22.31 H new ATOM 0 HG23 ILE A 27 12.365 0.573 4.115 1.00 22.31 H new ATOM 0 HD11 ILE A 27 9.939 -3.607 3.713 1.00 1.31 H new ATOM 0 HD12 ILE A 27 9.356 -2.864 5.222 1.00 1.31 H new ATOM 0 HD13 ILE A 27 8.860 -2.193 3.650 1.00 1.31 H new ATOM 472 N GLY A 28 11.145 -2.713 7.094 1.00 13.13 N ATOM 473 CA GLY A 28 10.623 -3.891 7.762 1.00 64.32 C ATOM 474 C GLY A 28 10.277 -3.630 9.214 1.00 3.41 C ATOM 475 O GLY A 28 9.477 -4.352 9.807 1.00 13.43 O ATOM 0 H GLY A 28 12.065 -2.833 6.670 1.00 13.13 H new ATOM 0 HA2 GLY A 28 9.733 -4.238 7.237 1.00 64.32 H new ATOM 0 HA3 GLY A 28 11.359 -4.693 7.706 1.00 64.32 H new ATOM 479 N GLU A 29 10.883 -2.595 9.788 1.00 3.12 N ATOM 480 CA GLU A 29 10.636 -2.242 11.181 1.00 32.33 C ATOM 481 C GLU A 29 9.502 -1.227 11.292 1.00 33.44 C ATOM 482 O GLU A 29 8.421 -1.540 11.789 1.00 34.13 O ATOM 483 CB GLU A 29 11.906 -1.677 11.821 1.00 54.43 C ATOM 484 CG GLU A 29 13.170 -2.422 11.427 1.00 75.40 C ATOM 485 CD GLU A 29 13.189 -3.849 11.940 1.00 74.33 C ATOM 486 OE1 GLU A 29 13.258 -4.035 13.173 1.00 60.02 O ATOM 487 OE2 GLU A 29 13.134 -4.780 11.109 1.00 44.33 O ATOM 0 H GLU A 29 11.548 -1.987 9.310 1.00 3.12 H new ATOM 0 HA GLU A 29 10.343 -3.148 11.712 1.00 32.33 H new ATOM 0 HB2 GLU A 29 12.009 -0.629 11.539 1.00 54.43 H new ATOM 0 HB3 GLU A 29 11.800 -1.707 12.905 1.00 54.43 H new ATOM 0 HG2 GLU A 29 13.260 -2.429 10.341 1.00 75.40 H new ATOM 0 HG3 GLU A 29 14.038 -1.889 11.815 1.00 75.40 H new ATOM 494 N GLY A 30 9.758 -0.009 10.826 1.00 52.22 N ATOM 495 CA GLY A 30 8.750 1.034 10.882 1.00 2.13 C ATOM 496 C GLY A 30 9.325 2.411 10.614 1.00 70.33 C ATOM 497 O GLY A 30 8.888 3.399 11.204 1.00 63.20 O ATOM 0 H GLY A 30 10.645 0.275 10.411 1.00 52.22 H new ATOM 0 HA2 GLY A 30 7.970 0.821 10.151 1.00 2.13 H new ATOM 0 HA3 GLY A 30 8.277 1.026 11.864 1.00 2.13 H new ATOM 501 N TRP A 31 10.307 2.476 9.723 1.00 64.04 N ATOM 502 CA TRP A 31 10.944 3.742 9.379 1.00 41.34 C ATOM 503 C TRP A 31 9.918 4.744 8.861 1.00 43.51 C ATOM 504 O TRP A 31 8.728 4.442 8.779 1.00 63.01 O ATOM 505 CB TRP A 31 12.034 3.520 8.328 1.00 14.22 C ATOM 506 CG TRP A 31 13.401 3.347 8.918 1.00 54.12 C ATOM 507 CD1 TRP A 31 13.733 2.601 10.013 1.00 54.24 C ATOM 508 CD2 TRP A 31 14.618 3.933 8.445 1.00 3.41 C ATOM 509 NE1 TRP A 31 15.083 2.689 10.249 1.00 64.50 N ATOM 510 CE2 TRP A 31 15.649 3.499 9.301 1.00 45.11 C ATOM 511 CE3 TRP A 31 14.938 4.781 7.381 1.00 3.12 C ATOM 512 CZ2 TRP A 31 16.975 3.886 9.124 1.00 23.14 C ATOM 513 CZ3 TRP A 31 16.255 5.164 7.208 1.00 54.33 C ATOM 514 CH2 TRP A 31 17.260 4.716 8.075 1.00 40.52 C ATOM 0 H TRP A 31 10.680 1.667 9.226 1.00 64.04 H new ATOM 0 HA TRP A 31 11.398 4.149 10.282 1.00 41.34 H new ATOM 0 HB2 TRP A 31 11.786 2.637 7.739 1.00 14.22 H new ATOM 0 HB3 TRP A 31 12.046 4.368 7.643 1.00 14.22 H new ATOM 0 HD1 TRP A 31 13.037 2.027 10.606 1.00 54.24 H new ATOM 0 HE1 TRP A 31 15.583 2.226 11.008 1.00 64.50 H new ATOM 0 HE3 TRP A 31 14.170 5.131 6.706 1.00 3.12 H new ATOM 0 HZ2 TRP A 31 17.751 3.543 9.792 1.00 23.14 H new ATOM 0 HZ3 TRP A 31 16.514 5.820 6.390 1.00 54.33 H new ATOM 0 HH2 TRP A 31 18.280 5.032 7.912 1.00 40.52 H new ATOM 525 N ALA A 32 10.387 5.938 8.512 1.00 1.25 N ATOM 526 CA ALA A 32 9.510 6.984 8.001 1.00 70.35 C ATOM 527 C ALA A 32 9.548 7.035 6.477 1.00 71.21 C ATOM 528 O ALA A 32 10.097 6.142 5.830 1.00 4.53 O ATOM 529 CB ALA A 32 9.900 8.333 8.586 1.00 53.14 C ATOM 0 H ALA A 32 11.370 6.205 8.574 1.00 1.25 H new ATOM 0 HA ALA A 32 8.490 6.750 8.306 1.00 70.35 H new ATOM 0 HB1 ALA A 32 9.236 9.105 8.195 1.00 53.14 H new ATOM 0 HB2 ALA A 32 9.815 8.297 9.672 1.00 53.14 H new ATOM 0 HB3 ALA A 32 10.929 8.566 8.310 1.00 53.14 H new ATOM 535 N ILE A 33 8.960 8.083 5.910 1.00 44.11 N ATOM 536 CA ILE A 33 8.928 8.249 4.462 1.00 11.52 C ATOM 537 C ILE A 33 10.021 9.204 3.994 1.00 12.40 C ATOM 538 O ILE A 33 10.276 9.332 2.798 1.00 45.25 O ATOM 539 CB ILE A 33 7.562 8.778 3.987 1.00 73.02 C ATOM 540 CG1 ILE A 33 7.467 8.710 2.461 1.00 32.32 C ATOM 541 CG2 ILE A 33 7.347 10.204 4.473 1.00 71.50 C ATOM 542 CD1 ILE A 33 6.087 8.347 1.957 1.00 3.33 C ATOM 0 H ILE A 33 8.500 8.829 6.431 1.00 44.11 H new ATOM 0 HA ILE A 33 9.099 7.264 4.027 1.00 11.52 H new ATOM 0 HB ILE A 33 6.779 8.149 4.410 1.00 73.02 H new ATOM 0 HG12 ILE A 33 7.755 9.675 2.044 1.00 32.32 H new ATOM 0 HG13 ILE A 33 8.184 7.976 2.093 1.00 32.32 H new ATOM 0 HG21 ILE A 33 6.377 10.563 4.129 1.00 71.50 H new ATOM 0 HG22 ILE A 33 7.376 10.225 5.562 1.00 71.50 H new ATOM 0 HG23 ILE A 33 8.133 10.846 4.076 1.00 71.50 H new ATOM 0 HD11 ILE A 33 6.094 8.317 0.867 1.00 3.33 H new ATOM 0 HD12 ILE A 33 5.804 7.369 2.345 1.00 3.33 H new ATOM 0 HD13 ILE A 33 5.368 9.093 2.295 1.00 3.33 H new ATOM 554 N ASN A 34 10.664 9.872 4.947 1.00 73.03 N ATOM 555 CA ASN A 34 11.731 10.815 4.632 1.00 32.10 C ATOM 556 C ASN A 34 13.082 10.283 5.100 1.00 1.32 C ATOM 557 O ASN A 34 14.127 10.657 4.568 1.00 44.21 O ATOM 558 CB ASN A 34 11.450 12.171 5.283 1.00 22.33 C ATOM 559 CG ASN A 34 11.119 12.046 6.758 1.00 4.21 C ATOM 560 OD1 ASN A 34 9.955 12.116 7.153 1.00 63.25 O ATOM 561 ND2 ASN A 34 12.145 11.861 7.581 1.00 43.32 N ATOM 0 H ASN A 34 10.465 9.778 5.943 1.00 73.03 H new ATOM 0 HA ASN A 34 11.765 10.940 3.550 1.00 32.10 H new ATOM 0 HB2 ASN A 34 12.320 12.816 5.162 1.00 22.33 H new ATOM 0 HB3 ASN A 34 10.620 12.654 4.767 1.00 22.33 H new ATOM 0 HD21 ASN A 34 11.984 11.771 8.584 1.00 43.32 H new ATOM 0 HD22 ASN A 34 13.094 11.809 7.210 1.00 43.32 H new ATOM 568 N LYS A 35 13.053 9.408 6.099 1.00 23.13 N ATOM 569 CA LYS A 35 14.274 8.822 6.639 1.00 24.03 C ATOM 570 C LYS A 35 15.095 8.162 5.536 1.00 21.31 C ATOM 571 O LYS A 35 16.219 8.578 5.252 1.00 31.34 O ATOM 572 CB LYS A 35 13.936 7.795 7.722 1.00 22.22 C ATOM 573 CG LYS A 35 13.297 8.403 8.959 1.00 64.21 C ATOM 574 CD LYS A 35 14.221 8.318 10.162 1.00 2.43 C ATOM 575 CE LYS A 35 15.421 9.241 10.010 1.00 71.12 C ATOM 576 NZ LYS A 35 15.252 10.503 10.782 1.00 20.23 N ATOM 0 H LYS A 35 12.196 9.089 6.552 1.00 23.13 H new ATOM 0 HA LYS A 35 14.868 9.623 7.079 1.00 24.03 H new ATOM 0 HB2 LYS A 35 13.261 7.048 7.304 1.00 22.22 H new ATOM 0 HB3 LYS A 35 14.848 7.273 8.013 1.00 22.22 H new ATOM 0 HG2 LYS A 35 13.046 9.446 8.765 1.00 64.21 H new ATOM 0 HG3 LYS A 35 12.363 7.886 9.179 1.00 64.21 H new ATOM 0 HD2 LYS A 35 13.670 8.582 11.065 1.00 2.43 H new ATOM 0 HD3 LYS A 35 14.564 7.291 10.287 1.00 2.43 H new ATOM 0 HE2 LYS A 35 16.320 8.726 10.348 1.00 71.12 H new ATOM 0 HE3 LYS A 35 15.566 9.477 8.956 1.00 71.12 H new ATOM 0 HZ1 LYS A 35 16.091 11.104 10.652 1.00 20.23 H new ATOM 0 HZ2 LYS A 35 14.408 11.007 10.442 1.00 20.23 H new ATOM 0 HZ3 LYS A 35 15.139 10.280 11.791 1.00 20.23 H new ATOM 590 N ILE A 36 14.526 7.133 4.917 1.00 63.20 N ATOM 591 CA ILE A 36 15.205 6.418 3.843 1.00 20.34 C ATOM 592 C ILE A 36 15.734 7.383 2.788 1.00 2.44 C ATOM 593 O ILE A 36 16.799 7.164 2.210 1.00 30.01 O ATOM 594 CB ILE A 36 14.270 5.398 3.167 1.00 53.22 C ATOM 595 CG1 ILE A 36 12.900 6.027 2.902 1.00 43.13 C ATOM 596 CG2 ILE A 36 14.129 4.154 4.031 1.00 71.01 C ATOM 597 CD1 ILE A 36 12.002 5.175 2.032 1.00 4.41 C ATOM 0 H ILE A 36 13.597 6.776 5.141 1.00 63.20 H new ATOM 0 HA ILE A 36 16.041 5.887 4.297 1.00 20.34 H new ATOM 0 HB ILE A 36 14.706 5.105 2.212 1.00 53.22 H new ATOM 0 HG12 ILE A 36 12.403 6.209 3.855 1.00 43.13 H new ATOM 0 HG13 ILE A 36 13.041 6.997 2.425 1.00 43.13 H new ATOM 0 HG21 ILE A 36 13.465 3.443 3.539 1.00 71.01 H new ATOM 0 HG22 ILE A 36 15.108 3.697 4.174 1.00 71.01 H new ATOM 0 HG23 ILE A 36 13.712 4.429 5.000 1.00 71.01 H new ATOM 0 HD11 ILE A 36 11.049 5.683 1.886 1.00 4.41 H new ATOM 0 HD12 ILE A 36 12.479 5.014 1.065 1.00 4.41 H new ATOM 0 HD13 ILE A 36 11.831 4.214 2.517 1.00 4.41 H new ATOM 609 N ILE A 37 14.985 8.453 2.544 1.00 34.03 N ATOM 610 CA ILE A 37 15.380 9.454 1.561 1.00 31.12 C ATOM 611 C ILE A 37 16.665 10.159 1.981 1.00 42.02 C ATOM 612 O ILE A 37 17.671 10.112 1.273 1.00 61.55 O ATOM 613 CB ILE A 37 14.275 10.506 1.353 1.00 13.14 C ATOM 614 CG1 ILE A 37 12.976 9.832 0.906 1.00 10.02 C ATOM 615 CG2 ILE A 37 14.717 11.545 0.334 1.00 61.24 C ATOM 616 CD1 ILE A 37 11.819 10.794 0.750 1.00 72.43 C ATOM 0 H ILE A 37 14.101 8.649 3.014 1.00 34.03 H new ATOM 0 HA ILE A 37 15.548 8.926 0.623 1.00 31.12 H new ATOM 0 HB ILE A 37 14.092 11.011 2.301 1.00 13.14 H new ATOM 0 HG12 ILE A 37 13.147 9.325 -0.044 1.00 10.02 H new ATOM 0 HG13 ILE A 37 12.705 9.065 1.632 1.00 10.02 H new ATOM 0 HG21 ILE A 37 13.925 12.281 0.198 1.00 61.24 H new ATOM 0 HG22 ILE A 37 15.619 12.043 0.690 1.00 61.24 H new ATOM 0 HG23 ILE A 37 14.925 11.056 -0.618 1.00 61.24 H new ATOM 0 HD11 ILE A 37 10.932 10.247 0.431 1.00 72.43 H new ATOM 0 HD12 ILE A 37 11.621 11.283 1.704 1.00 72.43 H new ATOM 0 HD13 ILE A 37 12.070 11.546 0.002 1.00 72.43 H new ATOM 628 N ASP A 38 16.625 10.811 3.137 1.00 0.24 N ATOM 629 CA ASP A 38 17.788 11.524 3.654 1.00 54.21 C ATOM 630 C ASP A 38 18.931 10.558 3.948 1.00 1.30 C ATOM 631 O ASP A 38 20.085 10.968 4.075 1.00 60.41 O ATOM 632 CB ASP A 38 17.417 12.297 4.921 1.00 63.31 C ATOM 633 CG ASP A 38 16.705 13.600 4.617 1.00 11.00 C ATOM 634 OD1 ASP A 38 15.737 13.577 3.829 1.00 70.33 O ATOM 635 OD2 ASP A 38 17.116 14.643 5.167 1.00 50.51 O ATOM 0 H ASP A 38 15.800 10.861 3.735 1.00 0.24 H new ATOM 0 HA ASP A 38 18.120 12.229 2.892 1.00 54.21 H new ATOM 0 HB2 ASP A 38 16.778 11.675 5.548 1.00 63.31 H new ATOM 0 HB3 ASP A 38 18.321 12.505 5.494 1.00 63.31 H new ATOM 640 N TRP A 39 18.602 9.276 4.056 1.00 2.21 N ATOM 641 CA TRP A 39 19.602 8.252 4.337 1.00 61.13 C ATOM 642 C TRP A 39 20.425 7.939 3.092 1.00 72.12 C ATOM 643 O TRP A 39 21.648 8.081 3.094 1.00 50.05 O ATOM 644 CB TRP A 39 18.928 6.979 4.851 1.00 54.02 C ATOM 645 CG TRP A 39 19.900 5.936 5.312 1.00 3.33 C ATOM 646 CD1 TRP A 39 20.387 5.772 6.578 1.00 74.02 C ATOM 647 CD2 TRP A 39 20.506 4.915 4.512 1.00 51.21 C ATOM 648 NE1 TRP A 39 21.258 4.710 6.612 1.00 1.24 N ATOM 649 CE2 TRP A 39 21.348 4.167 5.358 1.00 12.20 C ATOM 650 CE3 TRP A 39 20.417 4.559 3.164 1.00 64.33 C ATOM 651 CZ2 TRP A 39 22.095 3.087 4.898 1.00 63.54 C ATOM 652 CZ3 TRP A 39 21.160 3.486 2.708 1.00 2.12 C ATOM 653 CH2 TRP A 39 21.990 2.760 3.573 1.00 34.30 C ATOM 0 H TRP A 39 17.651 8.921 3.953 1.00 2.21 H new ATOM 0 HA TRP A 39 20.272 8.636 5.106 1.00 61.13 H new ATOM 0 HB2 TRP A 39 18.264 7.236 5.676 1.00 54.02 H new ATOM 0 HB3 TRP A 39 18.306 6.561 4.059 1.00 54.02 H new ATOM 0 HD1 TRP A 39 20.126 6.387 7.427 1.00 74.02 H new ATOM 0 HE1 TRP A 39 21.757 4.379 7.438 1.00 1.24 H new ATOM 0 HE3 TRP A 39 19.779 5.112 2.490 1.00 64.33 H new ATOM 0 HZ2 TRP A 39 22.735 2.526 5.563 1.00 63.54 H new ATOM 0 HZ3 TRP A 39 21.100 3.202 1.668 1.00 2.12 H new ATOM 0 HH2 TRP A 39 22.558 1.926 3.187 1.00 34.30 H new ATOM 664 N ILE A 40 19.747 7.513 2.031 1.00 31.05 N ATOM 665 CA ILE A 40 20.417 7.182 0.780 1.00 75.51 C ATOM 666 C ILE A 40 21.278 8.342 0.293 1.00 20.23 C ATOM 667 O ILE A 40 22.475 8.183 0.054 1.00 43.30 O ATOM 668 CB ILE A 40 19.404 6.812 -0.320 1.00 14.41 C ATOM 669 CG1 ILE A 40 18.572 5.601 0.107 1.00 5.05 C ATOM 670 CG2 ILE A 40 20.124 6.532 -1.631 1.00 34.15 C ATOM 671 CD1 ILE A 40 17.237 5.505 -0.597 1.00 45.13 C ATOM 0 H ILE A 40 18.735 7.389 2.013 1.00 31.05 H new ATOM 0 HA ILE A 40 21.054 6.320 0.982 1.00 75.51 H new ATOM 0 HB ILE A 40 18.731 7.656 -0.471 1.00 14.41 H new ATOM 0 HG12 ILE A 40 19.142 4.692 -0.087 1.00 5.05 H new ATOM 0 HG13 ILE A 40 18.403 5.648 1.183 1.00 5.05 H new ATOM 0 HG21 ILE A 40 19.395 6.272 -2.398 1.00 34.15 H new ATOM 0 HG22 ILE A 40 20.675 7.420 -1.940 1.00 34.15 H new ATOM 0 HG23 ILE A 40 20.819 5.703 -1.495 1.00 34.15 H new ATOM 0 HD11 ILE A 40 16.702 4.623 -0.245 1.00 45.13 H new ATOM 0 HD12 ILE A 40 16.648 6.396 -0.382 1.00 45.13 H new ATOM 0 HD13 ILE A 40 17.398 5.426 -1.672 1.00 45.13 H new ATOM 683 N LYS A 41 20.661 9.510 0.150 1.00 4.15 N ATOM 684 CA LYS A 41 21.371 10.700 -0.304 1.00 60.24 C ATOM 685 C LYS A 41 22.624 10.939 0.532 1.00 13.33 C ATOM 686 O LYS A 41 23.641 11.411 0.025 1.00 43.14 O ATOM 687 CB LYS A 41 20.455 11.924 -0.232 1.00 61.35 C ATOM 688 CG LYS A 41 20.059 12.304 1.184 1.00 52.55 C ATOM 689 CD LYS A 41 20.963 13.390 1.743 1.00 54.43 C ATOM 690 CE LYS A 41 20.447 14.778 1.395 1.00 0.50 C ATOM 691 NZ LYS A 41 21.368 15.848 1.870 1.00 23.54 N ATOM 0 H LYS A 41 19.670 9.658 0.342 1.00 4.15 H new ATOM 0 HA LYS A 41 21.672 10.540 -1.339 1.00 60.24 H new ATOM 0 HB2 LYS A 41 20.957 12.771 -0.700 1.00 61.35 H new ATOM 0 HB3 LYS A 41 19.553 11.727 -0.812 1.00 61.35 H new ATOM 0 HG2 LYS A 41 19.025 12.649 1.193 1.00 52.55 H new ATOM 0 HG3 LYS A 41 20.107 11.424 1.825 1.00 52.55 H new ATOM 0 HD2 LYS A 41 21.031 13.287 2.826 1.00 54.43 H new ATOM 0 HD3 LYS A 41 21.971 13.265 1.347 1.00 54.43 H new ATOM 0 HE2 LYS A 41 20.323 14.859 0.315 1.00 0.50 H new ATOM 0 HE3 LYS A 41 19.463 14.922 1.841 1.00 0.50 H new ATOM 0 HZ1 LYS A 41 20.981 16.778 1.613 1.00 23.54 H new ATOM 0 HZ2 LYS A 41 21.467 15.787 2.903 1.00 23.54 H new ATOM 0 HZ3 LYS A 41 22.300 15.726 1.425 1.00 23.54 H new ATOM 705 N LYS A 42 22.544 10.610 1.817 1.00 75.20 N ATOM 706 CA LYS A 42 23.671 10.786 2.724 1.00 2.14 C ATOM 707 C LYS A 42 24.923 10.111 2.174 1.00 62.21 C ATOM 708 O LYS A 42 26.007 10.696 2.173 1.00 31.22 O ATOM 709 CB LYS A 42 23.336 10.216 4.104 1.00 31.53 C ATOM 710 CG LYS A 42 24.003 10.959 5.248 1.00 25.23 C ATOM 711 CD LYS A 42 23.416 12.348 5.429 1.00 52.32 C ATOM 712 CE LYS A 42 24.105 13.103 6.556 1.00 74.23 C ATOM 713 NZ LYS A 42 23.434 12.876 7.866 1.00 51.42 N ATOM 0 H LYS A 42 21.709 10.220 2.254 1.00 75.20 H new ATOM 0 HA LYS A 42 23.867 11.854 2.817 1.00 2.14 H new ATOM 0 HB2 LYS A 42 22.256 10.242 4.246 1.00 31.53 H new ATOM 0 HB3 LYS A 42 23.637 9.169 4.138 1.00 31.53 H new ATOM 0 HG2 LYS A 42 23.885 10.390 6.170 1.00 25.23 H new ATOM 0 HG3 LYS A 42 25.073 11.038 5.057 1.00 25.23 H new ATOM 0 HD2 LYS A 42 23.515 12.910 4.500 1.00 52.32 H new ATOM 0 HD3 LYS A 42 22.350 12.269 5.642 1.00 52.32 H new ATOM 0 HE2 LYS A 42 25.146 12.787 6.622 1.00 74.23 H new ATOM 0 HE3 LYS A 42 24.109 14.169 6.330 1.00 74.23 H new ATOM 0 HZ1 LYS A 42 23.933 13.407 8.608 1.00 51.42 H new ATOM 0 HZ2 LYS A 42 22.447 13.201 7.812 1.00 51.42 H new ATOM 0 HZ3 LYS A 42 23.453 11.862 8.094 1.00 51.42 H new ATOM 727 N HIS A 43 24.767 8.877 1.705 1.00 60.13 N ATOM 728 CA HIS A 43 25.885 8.123 1.149 1.00 23.02 C ATOM 729 C HIS A 43 26.273 8.659 -0.226 1.00 14.54 C ATOM 730 O HIS A 43 27.307 9.309 -0.380 1.00 25.40 O ATOM 731 CB HIS A 43 25.528 6.640 1.049 1.00 70.24 C ATOM 732 CG HIS A 43 25.537 5.931 2.368 1.00 65.43 C ATOM 733 ND1 HIS A 43 26.509 5.020 2.725 1.00 32.44 N ATOM 734 CD2 HIS A 43 24.688 6.004 3.419 1.00 55.24 C ATOM 735 CE1 HIS A 43 26.255 4.562 3.939 1.00 50.25 C ATOM 736 NE2 HIS A 43 25.155 5.144 4.382 1.00 43.33 N ATOM 0 H HIS A 43 23.877 8.378 1.699 1.00 60.13 H new ATOM 0 HA HIS A 43 26.738 8.240 1.818 1.00 23.02 H new ATOM 0 HB2 HIS A 43 24.540 6.542 0.600 1.00 70.24 H new ATOM 0 HB3 HIS A 43 26.233 6.150 0.378 1.00 70.24 H new ATOM 0 HD2 HIS A 43 23.806 6.624 3.488 1.00 55.24 H new ATOM 0 HE1 HIS A 43 26.846 3.836 4.477 1.00 50.25 H new ATOM 0 HE2 HIS A 43 24.723 4.981 5.291 1.00 43.33 H new ATOM 744 N ILE A 44 25.436 8.383 -1.220 1.00 50.33 N ATOM 745 CA ILE A 44 25.691 8.839 -2.581 1.00 63.42 C ATOM 746 C ILE A 44 25.955 10.340 -2.618 1.00 51.12 C ATOM 747 O ILE A 44 25.655 11.010 -3.607 1.00 22.31 O ATOM 748 CB ILE A 44 24.510 8.513 -3.515 1.00 24.13 C ATOM 749 CG1 ILE A 44 23.266 9.297 -3.092 1.00 5.11 C ATOM 750 CG2 ILE A 44 24.228 7.018 -3.510 1.00 31.05 C ATOM 751 CD1 ILE A 44 22.077 9.079 -4.000 1.00 71.34 C ATOM 0 H ILE A 44 24.576 7.846 -1.109 1.00 50.33 H new ATOM 0 HA ILE A 44 26.577 8.308 -2.930 1.00 63.42 H new ATOM 0 HB ILE A 44 24.775 8.809 -4.530 1.00 24.13 H new ATOM 0 HG12 ILE A 44 22.994 9.011 -2.076 1.00 5.11 H new ATOM 0 HG13 ILE A 44 23.506 10.360 -3.070 1.00 5.11 H new ATOM 0 HG21 ILE A 44 23.391 6.803 -4.175 1.00 31.05 H new ATOM 0 HG22 ILE A 44 25.111 6.480 -3.854 1.00 31.05 H new ATOM 0 HG23 ILE A 44 23.979 6.698 -2.498 1.00 31.05 H new ATOM 0 HD11 ILE A 44 21.232 9.665 -3.640 1.00 71.34 H new ATOM 0 HD12 ILE A 44 22.330 9.392 -5.013 1.00 71.34 H new ATOM 0 HD13 ILE A 44 21.810 8.022 -4.003 1.00 71.34 H new