USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 349 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 4 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.0803) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.712 F(o=-2.7,f=-0.71) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc= -1.15 F(o=-2.4,f=-1.1) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -2.99! C(o=-3!,f=-4.9!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HE2:sc= -6.18! C(o=-6.2!,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 50 N LYS A 4 -22.307 -3.153 6.022 1.00 0.00 N ATOM 51 CA LYS A 4 -21.463 -4.344 5.937 1.00 0.00 C ATOM 52 C LYS A 4 -20.793 -4.478 4.575 1.00 0.00 C ATOM 53 O LYS A 4 -19.720 -5.068 4.472 1.00 0.00 O ATOM 54 CB LYS A 4 -22.283 -5.596 6.245 1.00 0.00 C ATOM 55 CG LYS A 4 -21.436 -6.795 6.648 1.00 0.00 C ATOM 56 CD LYS A 4 -21.600 -7.129 8.124 1.00 0.00 C ATOM 57 CE LYS A 4 -20.389 -6.692 8.932 1.00 0.00 C ATOM 58 NZ LYS A 4 -20.558 -5.321 9.489 1.00 0.00 N ATOM 0 HA LYS A 4 -20.673 -4.235 6.680 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -22.986 -5.372 7.048 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -22.874 -5.858 5.368 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -21.718 -7.659 6.046 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -20.387 -6.587 6.436 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -22.493 -6.639 8.512 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -21.749 -8.202 8.241 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -20.223 -7.397 9.747 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -19.501 -6.720 8.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -19.628 -4.934 9.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -21.002 -4.709 8.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -21.162 -5.362 10.334 1.00 0.00 H new ATOM 72 N GLN A 5 -21.408 -3.924 3.535 1.00 0.00 N ATOM 73 CA GLN A 5 -20.843 -3.989 2.202 1.00 0.00 C ATOM 74 C GLN A 5 -20.020 -2.738 1.942 1.00 0.00 C ATOM 75 O GLN A 5 -19.038 -2.765 1.203 1.00 0.00 O ATOM 76 CB GLN A 5 -21.979 -4.172 1.180 1.00 0.00 C ATOM 77 CG GLN A 5 -22.074 -3.093 0.106 1.00 0.00 C ATOM 78 CD GLN A 5 -21.221 -3.343 -1.102 1.00 0.00 C ATOM 79 OE1 GLN A 5 -20.051 -3.887 -0.899 1.00 0.00 O flip ATOM 80 NE2 GLN A 5 -21.622 -3.042 -2.225 1.00 0.00 N flip ATOM 0 H GLN A 5 -22.297 -3.427 3.595 1.00 0.00 H new ATOM 0 HA GLN A 5 -20.174 -4.844 2.105 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -21.852 -5.138 0.690 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -22.926 -4.209 1.718 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -23.113 -3.003 -0.211 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -21.791 -2.136 0.544 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -22.543 -2.619 -2.341 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -21.034 -3.216 -3.040 1.00 0.00 H new ATOM 89 N ILE A 6 -20.407 -1.661 2.602 1.00 0.00 N ATOM 90 CA ILE A 6 -19.704 -0.411 2.498 1.00 0.00 C ATOM 91 C ILE A 6 -18.582 -0.380 3.529 1.00 0.00 C ATOM 92 O ILE A 6 -17.560 0.275 3.336 1.00 0.00 O ATOM 93 CB ILE A 6 -20.622 0.805 2.700 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.712 0.569 3.755 1.00 0.00 C ATOM 95 CG2 ILE A 6 -21.238 1.183 1.375 1.00 0.00 C ATOM 96 CD1 ILE A 6 -21.168 0.183 5.113 1.00 0.00 C ATOM 0 H ILE A 6 -21.217 -1.636 3.222 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.302 -0.345 1.487 1.00 0.00 H new ATOM 0 HB ILE A 6 -20.009 1.623 3.079 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.310 1.475 3.857 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.381 -0.217 3.404 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.891 2.045 1.510 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.449 1.433 0.665 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.819 0.344 0.992 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.995 0.032 5.807 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.594 -0.740 5.026 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.522 0.978 5.486 1.00 0.00 H new ATOM 108 N VAL A 7 -18.781 -1.138 4.610 1.00 0.00 N ATOM 109 CA VAL A 7 -17.809 -1.259 5.669 1.00 0.00 C ATOM 110 C VAL A 7 -16.714 -2.182 5.185 1.00 0.00 C ATOM 111 O VAL A 7 -15.535 -1.934 5.379 1.00 0.00 O ATOM 112 CB VAL A 7 -18.465 -1.818 6.946 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.438 -3.341 6.980 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.789 -1.240 8.161 1.00 0.00 C ATOM 0 H VAL A 7 -19.629 -1.683 4.764 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.396 -0.281 5.917 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.514 -1.521 6.946 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -18.911 -3.693 7.897 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -18.979 -3.734 6.119 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.405 -3.687 6.948 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.256 -1.638 9.061 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.733 -1.508 8.152 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -17.888 -0.155 8.151 1.00 0.00 H new ATOM 124 N TYR A 8 -17.154 -3.218 4.485 1.00 0.00 N ATOM 125 CA TYR A 8 -16.269 -4.185 3.867 1.00 0.00 C ATOM 126 C TYR A 8 -15.400 -3.443 2.889 1.00 0.00 C ATOM 127 O TYR A 8 -14.178 -3.571 2.877 1.00 0.00 O ATOM 128 CB TYR A 8 -17.080 -5.219 3.110 1.00 0.00 C ATOM 129 CG TYR A 8 -16.973 -6.564 3.738 1.00 0.00 C ATOM 130 CD1 TYR A 8 -15.748 -7.027 4.160 1.00 0.00 C ATOM 131 CD2 TYR A 8 -18.085 -7.349 3.954 1.00 0.00 C ATOM 132 CE1 TYR A 8 -15.623 -8.218 4.771 1.00 0.00 C ATOM 133 CE2 TYR A 8 -17.974 -8.562 4.563 1.00 0.00 C ATOM 134 CZ TYR A 8 -16.736 -9.006 4.980 1.00 0.00 C ATOM 135 OH TYR A 8 -16.612 -10.226 5.605 1.00 0.00 O ATOM 0 H TYR A 8 -18.144 -3.409 4.331 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.672 -4.689 4.627 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.126 -4.912 3.081 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -16.734 -5.270 2.078 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -14.869 -6.421 3.997 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -19.056 -6.998 3.637 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -14.651 -8.558 5.098 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -18.851 -9.173 4.719 1.00 0.00 H new ATOM 0 HH TYR A 8 -17.493 -10.650 5.673 1.00 0.00 H new ATOM 145 N TRP A 9 -16.072 -2.614 2.098 1.00 0.00 N ATOM 146 CA TRP A 9 -15.412 -1.774 1.126 1.00 0.00 C ATOM 147 C TRP A 9 -14.465 -0.877 1.862 1.00 0.00 C ATOM 148 O TRP A 9 -13.244 -0.916 1.711 1.00 0.00 O ATOM 149 CB TRP A 9 -16.445 -0.890 0.442 1.00 0.00 C ATOM 150 CG TRP A 9 -16.744 -1.310 -0.917 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.888 -1.819 -1.384 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.857 -1.236 -1.984 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.749 -2.080 -2.729 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.502 -1.725 -3.111 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.571 -0.797 -2.069 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -15.890 -1.789 -4.343 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -13.943 -0.851 -3.287 1.00 0.00 C ATOM 158 CH2 TRP A 9 -14.613 -1.348 -4.418 1.00 0.00 C ATOM 0 H TRP A 9 -17.087 -2.511 2.118 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.894 -2.389 0.390 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.364 -0.895 1.028 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -16.082 0.138 0.427 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.779 -1.997 -0.800 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -18.467 -2.475 -3.336 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -14.058 -0.416 -1.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -16.406 -2.174 -5.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.923 -0.508 -3.378 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -14.098 -1.379 -5.367 1.00 0.00 H new ATOM 169 N LYS A 10 -15.100 -0.077 2.680 1.00 0.00 N ATOM 170 CA LYS A 10 -14.432 0.887 3.524 1.00 0.00 C ATOM 171 C LYS A 10 -13.267 0.247 4.268 1.00 0.00 C ATOM 172 O LYS A 10 -12.156 0.765 4.255 1.00 0.00 O ATOM 173 CB LYS A 10 -15.444 1.466 4.514 1.00 0.00 C ATOM 174 CG LYS A 10 -14.819 2.254 5.642 1.00 0.00 C ATOM 175 CD LYS A 10 -15.344 1.806 6.997 1.00 0.00 C ATOM 176 CE LYS A 10 -15.519 2.982 7.945 1.00 0.00 C ATOM 177 NZ LYS A 10 -16.329 2.617 9.139 1.00 0.00 N ATOM 0 H LYS A 10 -16.115 -0.076 2.782 1.00 0.00 H new ATOM 0 HA LYS A 10 -14.027 1.686 2.902 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.137 2.111 3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -16.031 0.651 4.936 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.736 2.135 5.613 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.026 3.315 5.504 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.299 1.297 6.868 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.654 1.084 7.435 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.540 3.339 8.266 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.001 3.805 7.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -16.425 3.446 9.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -17.272 2.301 8.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.857 1.849 9.657 1.00 0.00 H new ATOM 191 N GLN A 11 -13.522 -0.886 4.903 1.00 0.00 N ATOM 192 CA GLN A 11 -12.479 -1.578 5.647 1.00 0.00 C ATOM 193 C GLN A 11 -11.495 -2.263 4.710 1.00 0.00 C ATOM 194 O GLN A 11 -10.574 -2.952 5.143 1.00 0.00 O ATOM 195 CB GLN A 11 -13.091 -2.587 6.618 1.00 0.00 C ATOM 196 CG GLN A 11 -13.583 -3.854 5.939 1.00 0.00 C ATOM 197 CD GLN A 11 -14.056 -4.934 6.913 1.00 0.00 C ATOM 198 OE1 GLN A 11 -13.863 -4.734 8.225 1.00 0.00 O flip ATOM 199 NE2 GLN A 11 -14.586 -5.958 6.484 1.00 0.00 N flip ATOM 0 H GLN A 11 -14.433 -1.344 4.919 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.928 -0.834 6.223 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.349 -2.852 7.371 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.923 -2.117 7.142 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.403 -3.600 5.267 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.780 -4.260 5.323 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -14.719 -6.081 5.480 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.892 -6.684 7.132 1.00 0.00 H new ATOM 208 N TRP A 12 -11.694 -2.061 3.430 1.00 0.00 N ATOM 209 CA TRP A 12 -10.826 -2.624 2.420 1.00 0.00 C ATOM 210 C TRP A 12 -10.008 -1.530 1.752 1.00 0.00 C ATOM 211 O TRP A 12 -8.846 -1.737 1.452 1.00 0.00 O ATOM 212 CB TRP A 12 -11.652 -3.379 1.392 1.00 0.00 C ATOM 213 CG TRP A 12 -10.833 -4.266 0.582 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.719 -5.593 0.686 1.00 0.00 C ATOM 215 CD2 TRP A 12 -9.987 -3.857 -0.444 1.00 0.00 C ATOM 216 NE1 TRP A 12 -9.811 -6.050 -0.222 1.00 0.00 N ATOM 217 CE2 TRP A 12 -9.351 -4.987 -0.945 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.726 -2.624 -0.968 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -8.438 -4.921 -1.976 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.816 -2.524 -2.004 1.00 0.00 C ATOM 221 CH2 TRP A 12 -8.174 -3.684 -2.505 1.00 0.00 C ATOM 0 H TRP A 12 -12.462 -1.502 3.057 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.136 -3.321 2.895 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.422 -3.960 1.901 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.165 -2.667 0.745 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.264 -6.211 1.384 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.524 -7.021 -0.341 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.220 -1.745 -0.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.950 -5.808 -2.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.593 -1.558 -2.433 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.466 -3.592 -3.316 1.00 0.00 H new ATOM 232 N LEU A 13 -10.601 -0.361 1.535 1.00 0.00 N ATOM 233 CA LEU A 13 -9.880 0.742 0.913 1.00 0.00 C ATOM 234 C LEU A 13 -9.356 1.701 1.965 1.00 0.00 C ATOM 235 O LEU A 13 -8.543 2.568 1.667 1.00 0.00 O ATOM 236 CB LEU A 13 -10.781 1.483 -0.078 1.00 0.00 C ATOM 237 CG LEU A 13 -10.098 2.602 -0.865 1.00 0.00 C ATOM 238 CD1 LEU A 13 -9.048 2.032 -1.806 1.00 0.00 C ATOM 239 CD2 LEU A 13 -11.129 3.410 -1.641 1.00 0.00 C ATOM 0 H LEU A 13 -11.570 -0.154 1.778 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.031 0.329 0.369 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.189 0.760 -0.784 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.624 1.906 0.468 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.599 3.265 -0.158 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.574 2.844 -2.357 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.294 1.496 -1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.522 1.346 -2.508 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.627 4.203 -2.196 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.655 2.756 -2.337 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.844 3.850 -0.946 1.00 0.00 H new ATOM 251 N SER A 14 -9.800 1.532 3.204 1.00 0.00 N ATOM 252 CA SER A 14 -9.332 2.387 4.279 1.00 0.00 C ATOM 253 C SER A 14 -8.029 1.850 4.829 1.00 0.00 C ATOM 254 O SER A 14 -7.091 2.600 5.069 1.00 0.00 O ATOM 255 CB SER A 14 -10.369 2.493 5.398 1.00 0.00 C ATOM 256 OG SER A 14 -10.505 3.831 5.845 1.00 0.00 O ATOM 0 H SER A 14 -10.474 0.820 3.484 1.00 0.00 H new ATOM 0 HA SER A 14 -9.173 3.386 3.874 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.332 2.126 5.041 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.074 1.856 6.232 1.00 0.00 H new ATOM 0 HG SER A 14 -11.175 3.871 6.559 1.00 0.00 H new ATOM 262 N LEU A 15 -7.989 0.544 5.028 1.00 0.00 N ATOM 263 CA LEU A 15 -6.814 -0.115 5.536 1.00 0.00 C ATOM 264 C LEU A 15 -5.848 -0.445 4.421 1.00 0.00 C ATOM 265 O LEU A 15 -4.703 0.002 4.424 1.00 0.00 O ATOM 266 CB LEU A 15 -7.232 -1.376 6.271 1.00 0.00 C ATOM 267 CG LEU A 15 -8.283 -1.148 7.346 1.00 0.00 C ATOM 268 CD1 LEU A 15 -8.065 0.186 8.040 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.647 -1.191 6.707 1.00 0.00 C ATOM 0 H LEU A 15 -8.772 -0.082 4.840 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.300 0.556 6.224 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.617 -2.095 5.548 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.351 -1.826 6.729 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.204 -1.931 8.100 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.829 0.327 8.805 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.079 0.197 8.505 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.131 0.992 7.309 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.410 -1.029 7.468 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.718 -0.411 5.949 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.800 -2.165 6.241 1.00 0.00 H new ATOM 281 N ARG A 16 -6.318 -1.223 3.459 1.00 0.00 N ATOM 282 CA ARG A 16 -5.480 -1.610 2.321 1.00 0.00 C ATOM 283 C ARG A 16 -4.737 -0.408 1.760 1.00 0.00 C ATOM 284 O ARG A 16 -3.638 -0.530 1.223 1.00 0.00 O ATOM 285 CB ARG A 16 -6.315 -2.259 1.220 1.00 0.00 C ATOM 286 CG ARG A 16 -6.627 -3.727 1.462 1.00 0.00 C ATOM 287 CD ARG A 16 -5.371 -4.529 1.763 1.00 0.00 C ATOM 288 NE ARG A 16 -5.628 -5.968 1.760 1.00 0.00 N ATOM 289 CZ ARG A 16 -4.867 -6.861 2.388 1.00 0.00 C ATOM 290 NH1 ARG A 16 -3.791 -6.471 3.061 1.00 0.00 N ATOM 291 NH2 ARG A 16 -5.181 -8.148 2.341 1.00 0.00 N ATOM 0 H ARG A 16 -7.266 -1.599 3.437 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.753 -2.337 2.683 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.252 -1.711 1.119 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.785 -2.163 0.272 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.325 -3.818 2.295 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.122 -4.143 0.585 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.605 -4.296 1.023 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.976 -4.233 2.735 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.440 -6.308 1.245 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.544 -5.482 3.099 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.212 -7.160 3.540 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.005 -8.453 1.824 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.598 -8.833 2.822 1.00 0.00 H new ATOM 305 N ASN A 17 -5.358 0.745 1.903 1.00 0.00 N ATOM 306 CA ASN A 17 -4.802 1.997 1.437 1.00 0.00 C ATOM 307 C ASN A 17 -3.486 2.310 2.152 1.00 0.00 C ATOM 308 O ASN A 17 -2.412 2.105 1.587 1.00 0.00 O ATOM 309 CB ASN A 17 -5.828 3.090 1.681 1.00 0.00 C ATOM 310 CG ASN A 17 -6.473 3.587 0.412 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.194 3.094 -0.681 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.345 4.571 0.557 1.00 0.00 N ATOM 0 H ASN A 17 -6.270 0.839 2.350 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.578 1.931 0.372 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.601 2.712 2.351 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.347 3.926 2.189 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.821 4.955 -0.259 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.542 4.945 1.485 1.00 0.00 H new ATOM 319 N PRO A 18 -3.538 2.802 3.411 1.00 0.00 N ATOM 320 CA PRO A 18 -2.352 3.120 4.176 1.00 0.00 C ATOM 321 C PRO A 18 -1.379 1.965 4.203 1.00 0.00 C ATOM 322 O PRO A 18 -0.188 2.132 4.458 1.00 0.00 O ATOM 323 CB PRO A 18 -2.860 3.412 5.587 1.00 0.00 C ATOM 324 CG PRO A 18 -4.249 2.909 5.590 1.00 0.00 C ATOM 325 CD PRO A 18 -4.726 3.086 4.188 1.00 0.00 C ATOM 0 HA PRO A 18 -1.814 3.961 3.739 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.254 2.908 6.340 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.823 4.478 5.810 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.289 1.862 5.891 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.869 3.467 6.291 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.540 2.402 3.948 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.095 4.096 4.010 1.00 0.00 H new ATOM 333 N ILE A 19 -1.910 0.785 3.939 1.00 0.00 N ATOM 334 CA ILE A 19 -1.091 -0.419 3.931 1.00 0.00 C ATOM 335 C ILE A 19 -0.187 -0.433 2.710 1.00 0.00 C ATOM 336 O ILE A 19 0.994 -0.747 2.797 1.00 0.00 O ATOM 337 CB ILE A 19 -1.957 -1.696 3.962 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.633 -1.830 5.333 1.00 0.00 C ATOM 339 CG2 ILE A 19 -1.120 -2.934 3.642 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.033 -3.246 5.699 1.00 0.00 C ATOM 0 H ILE A 19 -2.896 0.632 3.729 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.479 -0.408 4.833 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.728 -1.615 3.196 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.956 -1.448 6.097 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.521 -1.199 5.350 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.755 -3.820 3.671 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.684 -2.832 2.648 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.323 -3.035 4.379 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.503 -3.249 6.682 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.737 -3.628 4.959 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.147 -3.881 5.719 1.00 0.00 H new ATOM 352 N LEU A 20 -0.760 -0.032 1.593 1.00 0.00 N ATOM 353 CA LEU A 20 -0.047 0.055 0.320 1.00 0.00 C ATOM 354 C LEU A 20 1.084 1.017 0.502 1.00 0.00 C ATOM 355 O LEU A 20 2.231 0.753 0.149 1.00 0.00 O ATOM 356 CB LEU A 20 -0.971 0.529 -0.811 1.00 0.00 C ATOM 357 CG LEU A 20 -2.162 -0.382 -1.132 1.00 0.00 C ATOM 358 CD1 LEU A 20 -2.393 -0.444 -2.634 1.00 0.00 C ATOM 359 CD2 LEU A 20 -1.955 -1.783 -0.569 1.00 0.00 C ATOM 0 H LEU A 20 -1.740 0.246 1.535 1.00 0.00 H new ATOM 0 HA LEU A 20 0.322 -0.931 0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.354 1.516 -0.551 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.374 0.646 -1.716 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.046 0.043 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.242 -1.095 -2.845 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.600 0.557 -3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.503 -0.839 -3.123 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.817 -2.404 -0.813 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.057 -2.221 -1.004 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.844 -1.727 0.514 1.00 0.00 H new ATOM 371 N VAL A 21 0.740 2.110 1.146 1.00 0.00 N ATOM 372 CA VAL A 21 1.669 3.120 1.500 1.00 0.00 C ATOM 373 C VAL A 21 2.789 2.497 2.289 1.00 0.00 C ATOM 374 O VAL A 21 3.970 2.642 1.979 1.00 0.00 O ATOM 375 CB VAL A 21 0.960 4.085 2.415 1.00 0.00 C ATOM 376 CG1 VAL A 21 1.952 4.711 3.359 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.175 5.099 1.615 1.00 0.00 C ATOM 0 H VAL A 21 -0.217 2.311 1.437 1.00 0.00 H new ATOM 0 HA VAL A 21 2.055 3.612 0.608 1.00 0.00 H new ATOM 0 HB VAL A 21 0.231 3.551 3.024 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.436 5.408 4.019 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.429 3.932 3.955 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.710 5.246 2.788 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.329 5.786 2.294 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.853 5.658 0.970 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.566 4.585 1.003 1.00 0.00 H new ATOM 387 N PHE A 22 2.363 1.777 3.322 1.00 0.00 N ATOM 388 CA PHE A 22 3.249 1.088 4.214 1.00 0.00 C ATOM 389 C PHE A 22 4.170 0.196 3.414 1.00 0.00 C ATOM 390 O PHE A 22 5.310 -0.045 3.795 1.00 0.00 O ATOM 391 CB PHE A 22 2.397 0.292 5.170 1.00 0.00 C ATOM 392 CG PHE A 22 2.898 -1.059 5.353 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.086 -1.257 5.981 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.194 -2.109 4.857 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.586 -2.519 6.131 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.672 -3.385 4.987 1.00 0.00 C ATOM 397 CZ PHE A 22 3.876 -3.597 5.630 1.00 0.00 C ATOM 0 H PHE A 22 1.376 1.663 3.554 1.00 0.00 H new ATOM 0 HA PHE A 22 3.873 1.782 4.777 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.364 0.800 6.134 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.374 0.251 4.796 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.638 -0.412 6.364 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.252 -1.936 4.357 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.528 -2.675 6.636 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.112 -4.219 4.590 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.262 -4.599 5.742 1.00 0.00 H new ATOM 407 N LEU A 23 3.671 -0.253 2.281 1.00 0.00 N ATOM 408 CA LEU A 23 4.497 -1.096 1.395 1.00 0.00 C ATOM 409 C LEU A 23 5.338 -0.216 0.503 1.00 0.00 C ATOM 410 O LEU A 23 6.457 -0.559 0.122 1.00 0.00 O ATOM 411 CB LEU A 23 3.655 -2.004 0.511 1.00 0.00 C ATOM 412 CG LEU A 23 2.936 -3.134 1.229 1.00 0.00 C ATOM 413 CD1 LEU A 23 1.498 -2.734 1.444 1.00 0.00 C ATOM 414 CD2 LEU A 23 3.029 -4.426 0.430 1.00 0.00 C ATOM 0 H LEU A 23 2.727 -0.064 1.945 1.00 0.00 H new ATOM 0 HA LEU A 23 5.120 -1.721 2.035 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.913 -1.394 -0.004 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.300 -2.436 -0.255 1.00 0.00 H new ATOM 0 HG LEU A 23 3.409 -3.315 2.194 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.970 -3.537 1.959 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.459 -1.828 2.049 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.024 -2.548 0.480 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.508 -5.221 0.962 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.570 -4.283 -0.548 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.076 -4.700 0.303 1.00 0.00 H new ATOM 426 N LYS A 24 4.773 0.924 0.186 1.00 0.00 N ATOM 427 CA LYS A 24 5.408 1.901 -0.653 1.00 0.00 C ATOM 428 C LYS A 24 6.636 2.452 0.035 1.00 0.00 C ATOM 429 O LYS A 24 7.697 2.601 -0.565 1.00 0.00 O ATOM 430 CB LYS A 24 4.389 2.991 -0.941 1.00 0.00 C ATOM 431 CG LYS A 24 3.969 3.034 -2.383 1.00 0.00 C ATOM 432 CD LYS A 24 2.542 2.541 -2.539 1.00 0.00 C ATOM 433 CE LYS A 24 1.552 3.693 -2.576 1.00 0.00 C ATOM 434 NZ LYS A 24 1.264 4.135 -3.969 1.00 0.00 N ATOM 0 H LYS A 24 3.846 1.199 0.510 1.00 0.00 H new ATOM 0 HA LYS A 24 5.740 1.458 -1.592 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.510 2.833 -0.316 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.809 3.957 -0.661 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.051 4.053 -2.761 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.640 2.417 -2.981 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.456 1.958 -3.456 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.295 1.874 -1.713 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.624 3.389 -2.093 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.950 4.532 -2.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.585 4.922 -3.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.145 4.449 -4.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.861 3.343 -4.508 1.00 0.00 H new ATOM 448 N THR A 25 6.469 2.719 1.313 1.00 0.00 N ATOM 449 CA THR A 25 7.531 3.227 2.149 1.00 0.00 C ATOM 450 C THR A 25 8.585 2.157 2.354 1.00 0.00 C ATOM 451 O THR A 25 9.779 2.418 2.250 1.00 0.00 O ATOM 452 CB THR A 25 6.970 3.670 3.498 1.00 0.00 C ATOM 453 OG1 THR A 25 8.013 3.901 4.429 1.00 0.00 O ATOM 454 CG2 THR A 25 6.024 2.658 4.108 1.00 0.00 C ATOM 0 H THR A 25 5.584 2.588 1.803 1.00 0.00 H new ATOM 0 HA THR A 25 7.987 4.086 1.657 1.00 0.00 H new ATOM 0 HB THR A 25 6.418 4.588 3.295 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.630 4.185 5.285 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.660 3.031 5.065 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.181 2.497 3.436 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.550 1.716 4.262 1.00 0.00 H new ATOM 462 N ARG A 26 8.142 0.936 2.624 1.00 0.00 N ATOM 463 CA ARG A 26 9.073 -0.164 2.810 1.00 0.00 C ATOM 464 C ARG A 26 9.952 -0.290 1.576 1.00 0.00 C ATOM 465 O ARG A 26 11.159 -0.488 1.662 1.00 0.00 O ATOM 466 CB ARG A 26 8.295 -1.454 3.021 1.00 0.00 C ATOM 467 CG ARG A 26 7.671 -1.582 4.403 1.00 0.00 C ATOM 468 CD ARG A 26 8.613 -1.119 5.499 1.00 0.00 C ATOM 469 NE ARG A 26 8.090 -1.409 6.833 1.00 0.00 N ATOM 470 CZ ARG A 26 7.991 -2.635 7.341 1.00 0.00 C ATOM 471 NH1 ARG A 26 8.379 -3.688 6.632 1.00 0.00 N ATOM 472 NH2 ARG A 26 7.502 -2.808 8.562 1.00 0.00 N ATOM 0 H ARG A 26 7.157 0.686 2.718 1.00 0.00 H new ATOM 0 HA ARG A 26 9.698 0.025 3.683 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.507 -1.518 2.271 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.962 -2.300 2.855 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.754 -0.995 4.442 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.392 -2.621 4.580 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.580 -1.607 5.375 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.782 -0.047 5.402 1.00 0.00 H new ATOM 0 HE ARG A 26 7.783 -0.625 7.409 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.755 -3.560 5.693 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.301 -4.625 7.027 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.202 -2.002 9.110 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.426 -3.747 8.952 1.00 0.00 H new ATOM 486 N VAL A 27 9.305 -0.135 0.435 1.00 0.00 N ATOM 487 CA VAL A 27 9.938 -0.193 -0.867 1.00 0.00 C ATOM 488 C VAL A 27 10.754 1.072 -1.124 1.00 0.00 C ATOM 489 O VAL A 27 11.648 1.091 -1.962 1.00 0.00 O ATOM 490 CB VAL A 27 8.835 -0.312 -1.927 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.198 0.432 -3.191 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.518 -1.770 -2.211 1.00 0.00 C ATOM 0 H VAL A 27 8.301 0.039 0.389 1.00 0.00 H new ATOM 0 HA VAL A 27 10.611 -1.049 -0.910 1.00 0.00 H new ATOM 0 HB VAL A 27 7.935 0.156 -1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.394 0.326 -3.919 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.344 1.488 -2.963 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.119 0.020 -3.604 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.733 -1.832 -2.965 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.413 -2.272 -2.577 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.179 -2.254 -1.295 1.00 0.00 H new ATOM 502 N LEU A 28 10.413 2.119 -0.384 1.00 0.00 N ATOM 503 CA LEU A 28 11.045 3.408 -0.479 1.00 0.00 C ATOM 504 C LEU A 28 12.317 3.397 0.332 1.00 0.00 C ATOM 505 O LEU A 28 13.387 3.766 -0.144 1.00 0.00 O ATOM 506 CB LEU A 28 10.042 4.466 0.022 1.00 0.00 C ATOM 507 CG LEU A 28 10.287 5.060 1.413 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.646 5.731 1.499 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.188 6.053 1.770 1.00 0.00 C ATOM 0 H LEU A 28 9.669 2.084 0.313 1.00 0.00 H new ATOM 0 HA LEU A 28 11.318 3.648 -1.507 1.00 0.00 H new ATOM 0 HB2 LEU A 28 10.027 5.285 -0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.048 4.019 0.016 1.00 0.00 H new ATOM 0 HG LEU A 28 10.271 4.239 2.130 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.787 6.141 2.499 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.427 4.999 1.294 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.702 6.536 0.766 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.378 6.465 2.761 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.175 6.860 1.038 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.224 5.545 1.767 1.00 0.00 H new ATOM 521 N LYS A 29 12.175 2.927 1.551 1.00 0.00 N ATOM 522 CA LYS A 29 13.293 2.811 2.472 1.00 0.00 C ATOM 523 C LYS A 29 14.224 1.729 1.977 1.00 0.00 C ATOM 524 O LYS A 29 15.423 1.736 2.246 1.00 0.00 O ATOM 525 CB LYS A 29 12.810 2.518 3.899 1.00 0.00 C ATOM 526 CG LYS A 29 12.316 1.094 4.115 1.00 0.00 C ATOM 527 CD LYS A 29 11.998 0.830 5.579 1.00 0.00 C ATOM 528 CE LYS A 29 12.845 -0.301 6.140 1.00 0.00 C ATOM 529 NZ LYS A 29 14.117 0.198 6.731 1.00 0.00 N ATOM 0 H LYS A 29 11.284 2.614 1.936 1.00 0.00 H new ATOM 0 HA LYS A 29 13.829 3.759 2.508 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.626 2.716 4.594 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.005 3.210 4.147 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.425 0.921 3.511 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.074 0.389 3.773 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.171 1.737 6.159 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.942 0.581 5.683 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.277 -0.837 6.901 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.069 -1.015 5.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.665 -0.604 7.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 14.671 0.687 6.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.904 0.860 7.505 1.00 0.00 H new ATOM 543 N ARG A 30 13.648 0.835 1.198 1.00 0.00 N ATOM 544 CA ARG A 30 14.374 -0.236 0.583 1.00 0.00 C ATOM 545 C ARG A 30 15.059 0.316 -0.641 1.00 0.00 C ATOM 546 O ARG A 30 16.148 -0.101 -1.011 1.00 0.00 O ATOM 547 CB ARG A 30 13.398 -1.331 0.214 1.00 0.00 C ATOM 548 CG ARG A 30 13.131 -2.282 1.351 1.00 0.00 C ATOM 549 CD ARG A 30 13.673 -3.675 1.071 1.00 0.00 C ATOM 550 NE ARG A 30 12.664 -4.545 0.471 1.00 0.00 N ATOM 551 CZ ARG A 30 12.949 -5.671 -0.179 1.00 0.00 C ATOM 552 NH1 ARG A 30 14.209 -6.066 -0.315 1.00 0.00 N ATOM 553 NH2 ARG A 30 11.973 -6.406 -0.693 1.00 0.00 N ATOM 0 H ARG A 30 12.652 0.840 0.978 1.00 0.00 H new ATOM 0 HA ARG A 30 15.123 -0.654 1.256 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.458 -0.881 -0.106 1.00 0.00 H new ATOM 0 HB3 ARG A 30 13.790 -1.889 -0.636 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.585 -1.893 2.262 1.00 0.00 H new ATOM 0 HG3 ARG A 30 12.057 -2.340 1.530 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.532 -3.602 0.404 1.00 0.00 H new ATOM 0 HD3 ARG A 30 14.028 -4.119 2.001 1.00 0.00 H new ATOM 0 HE ARG A 30 11.684 -4.274 0.555 1.00 0.00 H new ATOM 0 HH11 ARG A 30 14.965 -5.506 0.080 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.422 -6.930 -0.814 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.003 -6.109 -0.591 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.192 -7.269 -1.191 1.00 0.00 H new ATOM 567 N TRP A 31 14.400 1.314 -1.221 1.00 0.00 N ATOM 568 CA TRP A 31 14.872 2.026 -2.344 1.00 0.00 C ATOM 569 C TRP A 31 16.032 2.870 -1.890 1.00 0.00 C ATOM 570 O TRP A 31 17.072 2.918 -2.540 1.00 0.00 O ATOM 571 CB TRP A 31 13.738 2.871 -2.848 1.00 0.00 C ATOM 572 CG TRP A 31 13.439 2.558 -4.222 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.533 1.711 -4.662 1.00 0.00 C ATOM 574 CD2 TRP A 31 14.109 3.062 -5.313 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.564 1.661 -6.025 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.547 2.507 -6.451 1.00 0.00 C ATOM 577 CE3 TRP A 31 15.127 3.946 -5.396 1.00 0.00 C ATOM 578 CZ2 TRP A 31 13.992 2.824 -7.713 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.604 4.289 -6.648 1.00 0.00 C ATOM 580 CH2 TRP A 31 15.028 3.726 -7.806 1.00 0.00 C ATOM 0 H TRP A 31 13.492 1.641 -0.890 1.00 0.00 H new ATOM 0 HA TRP A 31 15.209 1.372 -3.149 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.854 2.706 -2.232 1.00 0.00 H new ATOM 0 HB3 TRP A 31 13.997 3.926 -2.759 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.863 1.140 -4.036 1.00 0.00 H new ATOM 0 HE1 TRP A 31 11.960 1.093 -6.620 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.559 4.376 -4.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.548 2.384 -8.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.420 4.990 -6.739 1.00 0.00 H new ATOM 0 HH2 TRP A 31 15.405 4.006 -8.779 1.00 0.00 H new ATOM 591 N ARG A 32 15.870 3.483 -0.709 1.00 0.00 N ATOM 592 CA ARG A 32 16.930 4.261 -0.122 1.00 0.00 C ATOM 593 C ARG A 32 18.131 3.363 0.058 1.00 0.00 C ATOM 594 O ARG A 32 19.239 3.642 -0.390 1.00 0.00 O ATOM 595 CB ARG A 32 16.455 4.712 1.225 1.00 0.00 C ATOM 596 CG ARG A 32 15.300 5.680 1.154 1.00 0.00 C ATOM 597 CD ARG A 32 14.806 6.035 2.535 1.00 0.00 C ATOM 598 NE ARG A 32 14.758 7.479 2.753 1.00 0.00 N ATOM 599 CZ ARG A 32 14.261 8.048 3.849 1.00 0.00 C ATOM 600 NH1 ARG A 32 13.763 7.299 4.826 1.00 0.00 N ATOM 601 NH2 ARG A 32 14.264 9.368 3.970 1.00 0.00 N ATOM 0 H ARG A 32 15.013 3.446 -0.156 1.00 0.00 H new ATOM 0 HA ARG A 32 17.194 5.114 -0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 32 16.155 3.841 1.808 1.00 0.00 H new ATOM 0 HB3 ARG A 32 17.283 5.182 1.756 1.00 0.00 H new ATOM 0 HG2 ARG A 32 15.611 6.585 0.631 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.488 5.241 0.575 1.00 0.00 H new ATOM 0 HD2 ARG A 32 13.811 5.614 2.682 1.00 0.00 H new ATOM 0 HD3 ARG A 32 15.458 5.579 3.280 1.00 0.00 H new ATOM 0 HE ARG A 32 15.127 8.087 2.022 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.760 6.283 4.739 1.00 0.00 H new ATOM 0 HH12 ARG A 32 13.383 7.740 5.664 1.00 0.00 H new ATOM 0 HH21 ARG A 32 14.647 9.948 3.223 1.00 0.00 H new ATOM 0 HH22 ARG A 32 13.883 9.804 4.810 1.00 0.00 H new ATOM 615 N LEU A 33 17.833 2.257 0.710 1.00 0.00 N ATOM 616 CA LEU A 33 18.741 1.195 1.018 1.00 0.00 C ATOM 617 C LEU A 33 19.353 0.635 -0.228 1.00 0.00 C ATOM 618 O LEU A 33 20.549 0.360 -0.309 1.00 0.00 O ATOM 619 CB LEU A 33 17.879 0.147 1.688 1.00 0.00 C ATOM 620 CG LEU A 33 17.648 0.344 3.173 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.327 -0.745 3.990 1.00 0.00 C ATOM 622 CD2 LEU A 33 18.117 1.721 3.598 1.00 0.00 C ATOM 0 H LEU A 33 16.891 2.075 1.055 1.00 0.00 H new ATOM 0 HA LEU A 33 19.566 1.532 1.646 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.911 0.124 1.187 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.340 -0.829 1.536 1.00 0.00 H new ATOM 0 HG LEU A 33 16.577 0.270 3.364 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.141 -0.574 5.050 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.926 -1.718 3.704 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.400 -0.725 3.802 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.946 1.850 4.667 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.181 1.824 3.386 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.562 2.480 3.047 1.00 0.00 H new ATOM 634 N PHE A 34 18.500 0.502 -1.199 1.00 0.00 N ATOM 635 CA PHE A 34 18.881 -0.004 -2.495 1.00 0.00 C ATOM 636 C PHE A 34 19.694 1.035 -3.199 1.00 0.00 C ATOM 637 O PHE A 34 20.480 0.755 -4.103 1.00 0.00 O ATOM 638 CB PHE A 34 17.647 -0.358 -3.280 1.00 0.00 C ATOM 639 CG PHE A 34 17.398 -1.801 -3.246 1.00 0.00 C ATOM 640 CD1 PHE A 34 17.652 -2.481 -2.088 1.00 0.00 C ATOM 641 CD2 PHE A 34 16.948 -2.476 -4.351 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.461 -3.831 -2.015 1.00 0.00 C ATOM 643 CE2 PHE A 34 16.751 -3.832 -4.300 1.00 0.00 C ATOM 644 CZ PHE A 34 17.008 -4.520 -3.126 1.00 0.00 C ATOM 0 H PHE A 34 17.512 0.742 -1.119 1.00 0.00 H new ATOM 0 HA PHE A 34 19.483 -0.907 -2.390 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.787 0.173 -2.871 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.762 -0.030 -4.313 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.008 -1.944 -1.221 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.748 -1.938 -5.266 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.663 -4.358 -1.094 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.397 -4.361 -5.172 1.00 0.00 H new ATOM 0 HZ PHE A 34 16.856 -5.588 -3.078 1.00 0.00 H new ATOM 654 N SER A 35 19.499 2.246 -2.731 1.00 0.00 N ATOM 655 CA SER A 35 20.232 3.391 -3.280 1.00 0.00 C ATOM 656 C SER A 35 21.496 3.672 -2.473 1.00 0.00 C ATOM 657 O SER A 35 22.462 4.219 -3.004 1.00 0.00 O ATOM 658 CB SER A 35 19.372 4.658 -3.355 1.00 0.00 C ATOM 659 OG SER A 35 19.433 5.233 -4.649 1.00 0.00 O ATOM 0 H SER A 35 18.849 2.475 -1.979 1.00 0.00 H new ATOM 0 HA SER A 35 20.509 3.117 -4.298 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.338 4.416 -3.108 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.716 5.380 -2.615 1.00 0.00 H new ATOM 0 HG SER A 35 18.876 6.039 -4.675 1.00 0.00 H new ATOM 665 N LYS A 36 21.506 3.286 -1.196 1.00 0.00 N ATOM 666 CA LYS A 36 22.688 3.505 -0.364 1.00 0.00 C ATOM 667 C LYS A 36 23.727 2.449 -0.668 1.00 0.00 C ATOM 668 O LYS A 36 24.926 2.718 -0.725 1.00 0.00 O ATOM 669 CB LYS A 36 22.344 3.467 1.126 1.00 0.00 C ATOM 670 CG LYS A 36 21.141 4.303 1.503 1.00 0.00 C ATOM 671 CD LYS A 36 21.165 4.654 2.977 1.00 0.00 C ATOM 672 CE LYS A 36 20.952 3.412 3.821 1.00 0.00 C ATOM 673 NZ LYS A 36 22.043 3.220 4.815 1.00 0.00 N ATOM 0 H LYS A 36 20.726 2.829 -0.724 1.00 0.00 H new ATOM 0 HA LYS A 36 23.081 4.495 -0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.161 2.433 1.420 1.00 0.00 H new ATOM 0 HB3 LYS A 36 23.206 3.813 1.696 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.127 5.216 0.908 1.00 0.00 H new ATOM 0 HG3 LYS A 36 20.227 3.757 1.270 1.00 0.00 H new ATOM 0 HD2 LYS A 36 22.119 5.115 3.232 1.00 0.00 H new ATOM 0 HD3 LYS A 36 20.388 5.387 3.195 1.00 0.00 H new ATOM 0 HE2 LYS A 36 19.997 3.486 4.341 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.895 2.538 3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 21.859 2.361 5.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 22.952 3.123 4.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 22.082 4.042 5.451 1.00 0.00 H new ATOM 687 N HIS A 37 23.235 1.246 -0.870 1.00 0.00 N ATOM 688 CA HIS A 37 24.074 0.106 -1.181 1.00 0.00 C ATOM 689 C HIS A 37 24.665 0.249 -2.576 1.00 0.00 C ATOM 690 O HIS A 37 25.882 0.297 -2.754 1.00 0.00 O ATOM 691 CB HIS A 37 23.241 -1.178 -1.041 1.00 0.00 C ATOM 692 CG HIS A 37 23.229 -2.079 -2.233 1.00 0.00 C ATOM 693 ND1 HIS A 37 24.090 -3.143 -2.397 1.00 0.00 N ATOM 694 CD2 HIS A 37 22.421 -2.078 -3.310 1.00 0.00 C ATOM 695 CE1 HIS A 37 23.809 -3.758 -3.531 1.00 0.00 C ATOM 696 NE2 HIS A 37 22.797 -3.132 -4.105 1.00 0.00 N ATOM 0 H HIS A 37 22.239 1.029 -0.823 1.00 0.00 H new ATOM 0 HA HIS A 37 24.910 0.054 -0.484 1.00 0.00 H new ATOM 0 HB2 HIS A 37 23.617 -1.741 -0.187 1.00 0.00 H new ATOM 0 HB3 HIS A 37 22.213 -0.898 -0.810 1.00 0.00 H new ATOM 0 HD1 HIS A 37 24.827 -3.412 -1.746 1.00 0.00 H new ATOM 0 HD2 HIS A 37 21.624 -1.377 -3.511 1.00 0.00 H new ATOM 0 HE1 HIS A 37 24.320 -4.625 -3.923 1.00 0.00 H new ATOM 705 N GLU A 38 23.784 0.318 -3.555 1.00 0.00 N ATOM 706 CA GLU A 38 24.185 0.465 -4.945 1.00 0.00 C ATOM 707 C GLU A 38 24.433 1.931 -5.286 1.00 0.00 C ATOM 708 O GLU A 38 25.290 2.200 -6.154 1.00 0.00 O ATOM 709 CB GLU A 38 23.112 -0.112 -5.867 1.00 0.00 C ATOM 710 CG GLU A 38 23.414 -1.521 -6.338 1.00 0.00 C ATOM 711 CD GLU A 38 24.028 -1.555 -7.724 1.00 0.00 C ATOM 712 OE1 GLU A 38 25.097 -0.938 -7.914 1.00 0.00 O ATOM 713 OE2 GLU A 38 23.439 -2.199 -8.618 1.00 0.00 O ATOM 714 OXT GLU A 38 23.766 2.799 -4.684 1.00 0.00 O ATOM 0 H GLU A 38 22.775 0.274 -3.413 1.00 0.00 H new ATOM 0 HA GLU A 38 25.115 -0.085 -5.092 1.00 0.00 H new ATOM 0 HB2 GLU A 38 22.155 -0.109 -5.345 1.00 0.00 H new ATOM 0 HB3 GLU A 38 23.003 0.537 -6.736 1.00 0.00 H new ATOM 0 HG2 GLU A 38 24.094 -1.998 -5.632 1.00 0.00 H new ATOM 0 HG3 GLU A 38 22.494 -2.105 -6.338 1.00 0.00 H new