USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -3.76 K(o=-3.8,f=-1.2) 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 : amide:sc= -2.41! K(o=-2.4!,f=-0.47) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.32! C(o=-3.3!,f=-5!) 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+ 147:sc= -0.155 (180deg=-0.863) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -179:sc= -1.09! (180deg=-1.12!) USER MOD Single : A 37 HIS : no HD1:sc= -3.29! K(o=-3.3!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 50 N LYS A 4 -22.324 -1.949 5.978 1.00 0.00 N ATOM 51 CA LYS A 4 -21.668 -3.251 5.897 1.00 0.00 C ATOM 52 C LYS A 4 -21.017 -3.472 4.539 1.00 0.00 C ATOM 53 O LYS A 4 -20.014 -4.173 4.444 1.00 0.00 O ATOM 54 CB LYS A 4 -22.665 -4.369 6.194 1.00 0.00 C ATOM 55 CG LYS A 4 -22.009 -5.655 6.669 1.00 0.00 C ATOM 56 CD LYS A 4 -22.905 -6.859 6.428 1.00 0.00 C ATOM 57 CE LYS A 4 -22.766 -7.886 7.540 1.00 0.00 C ATOM 58 NZ LYS A 4 -23.506 -9.141 7.234 1.00 0.00 N ATOM 0 HA LYS A 4 -20.879 -3.268 6.649 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -23.367 -4.026 6.954 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -23.245 -4.577 5.295 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -21.062 -5.795 6.149 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -21.780 -5.577 7.732 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -23.943 -6.534 6.359 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -22.651 -7.318 5.473 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -21.711 -8.115 7.693 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -23.139 -7.463 8.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -23.386 -9.815 8.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -24.517 -8.927 7.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -23.133 -9.559 6.357 1.00 0.00 H new ATOM 72 N GLN A 5 -21.568 -2.865 3.493 1.00 0.00 N ATOM 73 CA GLN A 5 -21.009 -2.997 2.163 1.00 0.00 C ATOM 74 C GLN A 5 -20.065 -1.834 1.904 1.00 0.00 C ATOM 75 O GLN A 5 -19.078 -1.964 1.183 1.00 0.00 O ATOM 76 CB GLN A 5 -22.148 -3.073 1.130 1.00 0.00 C ATOM 77 CG GLN A 5 -22.124 -1.998 0.048 1.00 0.00 C ATOM 78 CD GLN A 5 -21.264 -2.323 -1.139 1.00 0.00 C ATOM 79 OE1 GLN A 5 -21.595 -1.963 -2.269 1.00 0.00 O ATOM 80 NE2 GLN A 5 -20.164 -2.993 -0.915 1.00 0.00 N ATOM 0 H GLN A 5 -22.401 -2.278 3.546 1.00 0.00 H new ATOM 0 HA GLN A 5 -20.433 -3.918 2.075 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -22.114 -4.050 0.648 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -23.099 -3.011 1.658 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -23.144 -1.825 -0.296 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -21.773 -1.065 0.489 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.923 -3.274 0.035 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -19.547 -3.234 -1.691 1.00 0.00 H new ATOM 89 N ILE A 6 -20.355 -0.715 2.549 1.00 0.00 N ATOM 90 CA ILE A 6 -19.533 0.460 2.444 1.00 0.00 C ATOM 91 C ILE A 6 -18.414 0.384 3.477 1.00 0.00 C ATOM 92 O ILE A 6 -17.330 0.931 3.283 1.00 0.00 O ATOM 93 CB ILE A 6 -20.329 1.762 2.638 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.444 1.635 3.686 1.00 0.00 C ATOM 95 CG2 ILE A 6 -20.898 2.197 1.307 1.00 0.00 C ATOM 96 CD1 ILE A 6 -20.951 1.193 5.046 1.00 0.00 C ATOM 0 H ILE A 6 -21.167 -0.605 3.156 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.124 0.484 1.434 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.641 2.516 3.019 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -21.948 2.596 3.786 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.187 0.922 3.329 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.464 3.120 1.437 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.085 2.367 0.601 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.557 1.419 0.921 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.794 1.125 5.734 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.473 0.217 4.960 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.230 1.918 5.425 1.00 0.00 H new ATOM 108 N VAL A 7 -18.685 -0.348 4.562 1.00 0.00 N ATOM 109 CA VAL A 7 -17.729 -0.564 5.622 1.00 0.00 C ATOM 110 C VAL A 7 -16.728 -1.583 5.128 1.00 0.00 C ATOM 111 O VAL A 7 -15.528 -1.444 5.307 1.00 0.00 O ATOM 112 CB VAL A 7 -18.435 -1.068 6.898 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.558 -2.586 6.916 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.707 -0.571 8.119 1.00 0.00 C ATOM 0 H VAL A 7 -19.583 -0.805 4.719 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.227 0.369 5.879 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.449 -0.667 6.903 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -19.061 -2.899 7.831 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -19.137 -2.914 6.053 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.564 -3.032 6.877 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.212 -0.931 9.015 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.682 -0.940 8.107 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -17.700 0.519 8.120 1.00 0.00 H new ATOM 124 N TYR A 8 -17.267 -2.573 4.430 1.00 0.00 N ATOM 125 CA TYR A 8 -16.476 -3.612 3.801 1.00 0.00 C ATOM 126 C TYR A 8 -15.550 -2.942 2.825 1.00 0.00 C ATOM 127 O TYR A 8 -14.340 -3.161 2.817 1.00 0.00 O ATOM 128 CB TYR A 8 -17.373 -4.562 3.035 1.00 0.00 C ATOM 129 CG TYR A 8 -17.060 -5.978 3.357 1.00 0.00 C ATOM 130 CD1 TYR A 8 -16.878 -6.357 4.668 1.00 0.00 C ATOM 131 CD2 TYR A 8 -16.901 -6.926 2.369 1.00 0.00 C ATOM 132 CE1 TYR A 8 -16.555 -7.621 4.993 1.00 0.00 C ATOM 133 CE2 TYR A 8 -16.571 -8.210 2.680 1.00 0.00 C ATOM 134 CZ TYR A 8 -16.394 -8.568 4.002 1.00 0.00 C ATOM 135 OH TYR A 8 -16.060 -9.861 4.329 1.00 0.00 O ATOM 0 H TYR A 8 -18.272 -2.675 4.286 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.928 -4.174 4.558 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.416 -4.354 3.275 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -17.253 -4.395 1.965 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -16.997 -5.624 5.452 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -17.040 -6.647 1.335 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -16.422 -7.895 6.029 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -16.448 -8.944 1.897 1.00 0.00 H new ATOM 0 HH TYR A 8 -15.988 -10.397 3.512 1.00 0.00 H new ATOM 145 N TRP A 9 -16.159 -2.070 2.031 1.00 0.00 N ATOM 146 CA TRP A 9 -15.438 -1.282 1.054 1.00 0.00 C ATOM 147 C TRP A 9 -14.391 -0.491 1.781 1.00 0.00 C ATOM 148 O TRP A 9 -13.183 -0.659 1.613 1.00 0.00 O ATOM 149 CB TRP A 9 -16.395 -0.295 0.396 1.00 0.00 C ATOM 150 CG TRP A 9 -16.814 -0.704 -0.936 1.00 0.00 C ATOM 151 CD1 TRP A 9 -18.044 -1.039 -1.349 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.967 -0.807 -2.031 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.996 -1.361 -2.687 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.722 -1.223 -3.118 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.633 -0.582 -2.169 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -16.172 -1.423 -4.364 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -14.065 -0.775 -3.403 1.00 0.00 C ATOM 158 CH2 TRP A 9 -14.845 -1.196 -4.494 1.00 0.00 C ATOM 0 H TRP A 9 -17.163 -1.894 2.050 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.995 -1.934 0.301 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.276 -0.178 1.027 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -15.914 0.681 0.335 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.930 -1.054 -0.732 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -18.789 -1.655 -3.257 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -14.036 -0.260 -1.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -16.773 -1.747 -5.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -13.008 -0.602 -3.537 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -14.375 -1.341 -5.456 1.00 0.00 H new ATOM 169 N LYS A 10 -14.925 0.366 2.610 1.00 0.00 N ATOM 170 CA LYS A 10 -14.152 1.250 3.452 1.00 0.00 C ATOM 171 C LYS A 10 -13.062 0.482 4.189 1.00 0.00 C ATOM 172 O LYS A 10 -11.894 0.856 4.147 1.00 0.00 O ATOM 173 CB LYS A 10 -15.089 1.931 4.448 1.00 0.00 C ATOM 174 CG LYS A 10 -14.369 2.696 5.537 1.00 0.00 C ATOM 175 CD LYS A 10 -14.944 2.392 6.910 1.00 0.00 C ATOM 176 CE LYS A 10 -15.837 3.519 7.404 1.00 0.00 C ATOM 177 NZ LYS A 10 -15.053 4.603 8.056 1.00 0.00 N ATOM 0 H LYS A 10 -15.933 0.474 2.724 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.666 2.002 2.831 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -15.744 2.615 3.908 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.727 1.176 4.908 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.309 2.441 5.521 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.442 3.766 5.340 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.516 1.465 6.869 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.131 2.234 7.619 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -16.399 3.931 6.566 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.565 3.122 8.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.698 5.352 8.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.537 4.216 8.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -14.376 5.000 7.374 1.00 0.00 H new ATOM 191 N GLN A 11 -13.444 -0.603 4.849 1.00 0.00 N ATOM 192 CA GLN A 11 -12.477 -1.410 5.585 1.00 0.00 C ATOM 193 C GLN A 11 -11.554 -2.154 4.633 1.00 0.00 C ATOM 194 O GLN A 11 -10.694 -2.929 5.048 1.00 0.00 O ATOM 195 CB GLN A 11 -13.175 -2.383 6.541 1.00 0.00 C ATOM 196 CG GLN A 11 -13.728 -3.627 5.863 1.00 0.00 C ATOM 197 CD GLN A 11 -14.045 -4.772 6.828 1.00 0.00 C ATOM 198 OE1 GLN A 11 -14.636 -5.772 6.420 1.00 0.00 O ATOM 199 NE2 GLN A 11 -13.656 -4.656 8.107 1.00 0.00 N ATOM 0 H GLN A 11 -14.405 -0.943 4.891 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.870 -0.733 6.186 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.469 -2.687 7.314 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.991 -1.862 7.042 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.635 -3.360 5.321 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -13.007 -3.977 5.124 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -13.168 -3.816 8.417 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -13.848 -5.408 8.769 1.00 0.00 H new ATOM 208 N TRP A 12 -11.735 -1.903 3.358 1.00 0.00 N ATOM 209 CA TRP A 12 -10.921 -2.508 2.330 1.00 0.00 C ATOM 210 C TRP A 12 -10.019 -1.462 1.692 1.00 0.00 C ATOM 211 O TRP A 12 -8.872 -1.749 1.395 1.00 0.00 O ATOM 212 CB TRP A 12 -11.812 -3.163 1.288 1.00 0.00 C ATOM 213 CG TRP A 12 -11.078 -4.103 0.455 1.00 0.00 C ATOM 214 CD1 TRP A 12 -11.093 -5.437 0.525 1.00 0.00 C ATOM 215 CD2 TRP A 12 -10.193 -3.749 -0.558 1.00 0.00 C ATOM 216 NE1 TRP A 12 -10.229 -5.955 -0.396 1.00 0.00 N ATOM 217 CE2 TRP A 12 -9.667 -4.922 -1.088 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.811 -2.533 -1.047 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -8.748 -4.917 -2.115 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.892 -2.495 -2.079 1.00 0.00 C ATOM 221 CH2 TRP A 12 -8.363 -3.698 -2.610 1.00 0.00 C ATOM 0 H TRP A 12 -12.453 -1.272 3.003 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.288 -3.275 2.777 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.630 -3.683 1.786 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.259 -2.394 0.659 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.697 -6.017 1.207 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.036 -6.946 -0.542 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.218 -1.621 -0.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.347 -5.837 -2.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.576 -1.544 -2.482 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.646 -3.654 -3.416 1.00 0.00 H new ATOM 232 N LEU A 13 -10.518 -0.245 1.503 1.00 0.00 N ATOM 233 CA LEU A 13 -9.709 0.816 0.917 1.00 0.00 C ATOM 234 C LEU A 13 -9.141 1.713 2.002 1.00 0.00 C ATOM 235 O LEU A 13 -8.321 2.576 1.724 1.00 0.00 O ATOM 236 CB LEU A 13 -10.531 1.656 -0.060 1.00 0.00 C ATOM 237 CG LEU A 13 -11.087 0.905 -1.266 1.00 0.00 C ATOM 238 CD1 LEU A 13 -12.165 1.733 -1.950 1.00 0.00 C ATOM 239 CD2 LEU A 13 -9.972 0.564 -2.243 1.00 0.00 C ATOM 0 H LEU A 13 -11.470 0.029 1.745 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.890 0.346 0.373 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.364 2.102 0.483 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -9.909 2.476 -0.420 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.533 -0.027 -0.920 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.554 1.186 -2.809 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.975 1.928 -1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.740 2.679 -2.285 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.387 0.029 -3.097 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.496 1.482 -2.587 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.232 -0.064 -1.746 1.00 0.00 H new ATOM 251 N SER A 14 -9.565 1.501 3.242 1.00 0.00 N ATOM 252 CA SER A 14 -9.057 2.302 4.343 1.00 0.00 C ATOM 253 C SER A 14 -7.797 1.666 4.879 1.00 0.00 C ATOM 254 O SER A 14 -6.812 2.344 5.152 1.00 0.00 O ATOM 255 CB SER A 14 -10.090 2.442 5.461 1.00 0.00 C ATOM 256 OG SER A 14 -10.110 3.760 5.978 1.00 0.00 O ATOM 0 H SER A 14 -10.249 0.792 3.506 1.00 0.00 H new ATOM 0 HA SER A 14 -8.840 3.303 3.969 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.078 2.183 5.081 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.861 1.738 6.261 1.00 0.00 H new ATOM 0 HG SER A 14 -10.780 3.822 6.690 1.00 0.00 H new ATOM 262 N LEU A 15 -7.845 0.357 5.026 1.00 0.00 N ATOM 263 CA LEU A 15 -6.724 -0.401 5.511 1.00 0.00 C ATOM 264 C LEU A 15 -5.790 -0.767 4.378 1.00 0.00 C ATOM 265 O LEU A 15 -4.623 -0.384 4.372 1.00 0.00 O ATOM 266 CB LEU A 15 -7.235 -1.649 6.211 1.00 0.00 C ATOM 267 CG LEU A 15 -8.264 -1.372 7.295 1.00 0.00 C ATOM 268 CD1 LEU A 15 -7.944 -0.078 8.022 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.627 -1.293 6.660 1.00 0.00 C ATOM 0 H LEU A 15 -8.667 -0.206 4.810 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.159 0.206 6.219 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.675 -2.315 5.469 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.390 -2.177 6.653 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.244 -2.179 8.028 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.693 0.101 8.793 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.959 -0.154 8.483 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.950 0.749 7.312 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.375 -1.095 7.428 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.640 -0.489 5.924 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.854 -2.239 6.168 1.00 0.00 H new ATOM 281 N ARG A 16 -6.312 -1.497 3.409 1.00 0.00 N ATOM 282 CA ARG A 16 -5.511 -1.911 2.257 1.00 0.00 C ATOM 283 C ARG A 16 -4.724 -0.748 1.684 1.00 0.00 C ATOM 284 O ARG A 16 -3.666 -0.933 1.087 1.00 0.00 O ATOM 285 CB ARG A 16 -6.397 -2.505 1.168 1.00 0.00 C ATOM 286 CG ARG A 16 -6.775 -3.956 1.401 1.00 0.00 C ATOM 287 CD ARG A 16 -5.559 -4.811 1.722 1.00 0.00 C ATOM 288 NE ARG A 16 -5.728 -6.194 1.282 1.00 0.00 N ATOM 289 CZ ARG A 16 -5.777 -7.244 2.103 1.00 0.00 C ATOM 290 NH1 ARG A 16 -5.690 -7.082 3.418 1.00 0.00 N ATOM 291 NH2 ARG A 16 -5.918 -8.465 1.606 1.00 0.00 N ATOM 0 H ARG A 16 -7.280 -1.817 3.390 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.811 -2.669 2.607 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.308 -1.911 1.091 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.882 -2.424 0.211 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.490 -4.018 2.221 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.272 -4.349 0.514 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.679 -4.383 1.242 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.377 -4.793 2.797 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.814 -6.368 0.281 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.584 -6.147 3.811 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.729 -7.893 4.035 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.989 -8.600 0.597 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.956 -9.269 2.232 1.00 0.00 H new ATOM 305 N ASN A 17 -5.265 0.440 1.870 1.00 0.00 N ATOM 306 CA ASN A 17 -4.660 1.662 1.387 1.00 0.00 C ATOM 307 C ASN A 17 -3.320 1.923 2.069 1.00 0.00 C ATOM 308 O ASN A 17 -2.265 1.672 1.489 1.00 0.00 O ATOM 309 CB ASN A 17 -5.620 2.809 1.636 1.00 0.00 C ATOM 310 CG ASN A 17 -6.250 3.335 0.372 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.060 2.784 -0.713 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.008 4.409 0.509 1.00 0.00 N ATOM 0 H ASN A 17 -6.145 0.584 2.365 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.464 1.569 0.319 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.405 2.477 2.316 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.088 3.619 2.134 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.466 4.817 -0.306 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.135 4.830 1.430 1.00 0.00 H new ATOM 319 N PRO A 18 -3.329 2.435 3.317 1.00 0.00 N ATOM 320 CA PRO A 18 -2.118 2.717 4.045 1.00 0.00 C ATOM 321 C PRO A 18 -1.211 1.512 4.122 1.00 0.00 C ATOM 322 O PRO A 18 -0.015 1.626 4.385 1.00 0.00 O ATOM 323 CB PRO A 18 -2.588 3.106 5.447 1.00 0.00 C ATOM 324 CG PRO A 18 -3.984 2.635 5.504 1.00 0.00 C ATOM 325 CD PRO A 18 -4.490 2.786 4.110 1.00 0.00 C ATOM 0 HA PRO A 18 -1.539 3.500 3.555 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.977 2.635 6.217 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.524 4.183 5.604 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.039 1.598 5.835 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.573 3.226 6.206 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.333 2.125 3.910 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.827 3.803 3.908 1.00 0.00 H new ATOM 333 N ILE A 19 -1.806 0.350 3.910 1.00 0.00 N ATOM 334 CA ILE A 19 -1.064 -0.900 3.980 1.00 0.00 C ATOM 335 C ILE A 19 -0.179 -1.098 2.766 1.00 0.00 C ATOM 336 O ILE A 19 0.950 -1.543 2.891 1.00 0.00 O ATOM 337 CB ILE A 19 -2.005 -2.112 4.154 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.737 -1.998 5.494 1.00 0.00 C ATOM 339 CG2 ILE A 19 -1.225 -3.425 4.073 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.481 -3.253 5.902 1.00 0.00 C ATOM 0 H ILE A 19 -2.796 0.245 3.689 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.425 -0.832 4.860 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.736 -2.113 3.345 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.014 -1.749 6.271 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.445 -1.171 5.440 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.910 -4.263 4.199 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.736 -3.498 3.102 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.472 -3.450 4.861 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.972 -3.089 6.861 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.230 -3.493 5.147 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.777 -4.080 5.991 1.00 0.00 H new ATOM 352 N LEU A 20 -0.680 -0.719 1.611 1.00 0.00 N ATOM 353 CA LEU A 20 0.087 -0.830 0.375 1.00 0.00 C ATOM 354 C LEU A 20 1.170 0.206 0.416 1.00 0.00 C ATOM 355 O LEU A 20 2.318 -0.038 0.048 1.00 0.00 O ATOM 356 CB LEU A 20 -0.797 -0.662 -0.860 1.00 0.00 C ATOM 357 CG LEU A 20 -1.308 0.751 -1.131 1.00 0.00 C ATOM 358 CD1 LEU A 20 -0.879 1.226 -2.510 1.00 0.00 C ATOM 359 CD2 LEU A 20 -2.813 0.787 -1.006 1.00 0.00 C ATOM 0 H LEU A 20 -1.616 -0.330 1.495 1.00 0.00 H new ATOM 0 HA LEU A 20 0.521 -1.827 0.300 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.236 -0.997 -1.732 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.657 -1.325 -0.760 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.874 1.424 -0.392 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.255 2.235 -2.680 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.209 1.229 -2.572 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.284 0.555 -3.268 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.170 1.798 -1.201 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.255 0.101 -1.729 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.102 0.488 0.002 1.00 0.00 H new ATOM 371 N VAL A 21 0.796 1.345 0.959 1.00 0.00 N ATOM 372 CA VAL A 21 1.697 2.422 1.166 1.00 0.00 C ATOM 373 C VAL A 21 2.805 1.941 2.065 1.00 0.00 C ATOM 374 O VAL A 21 3.985 2.043 1.753 1.00 0.00 O ATOM 375 CB VAL A 21 0.971 3.503 1.917 1.00 0.00 C ATOM 376 CG1 VAL A 21 1.958 4.318 2.703 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.118 4.331 0.981 1.00 0.00 C ATOM 0 H VAL A 21 -0.157 1.536 1.268 1.00 0.00 H new ATOM 0 HA VAL A 21 2.080 2.783 0.211 1.00 0.00 H new ATOM 0 HB VAL A 21 0.279 3.058 2.632 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.431 5.102 3.247 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.481 3.674 3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.679 4.771 2.023 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.397 5.106 1.548 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.752 4.795 0.225 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.616 3.689 0.494 1.00 0.00 H new ATOM 387 N PHE A 22 2.361 1.388 3.194 1.00 0.00 N ATOM 388 CA PHE A 22 3.228 0.851 4.202 1.00 0.00 C ATOM 389 C PHE A 22 4.228 -0.076 3.554 1.00 0.00 C ATOM 390 O PHE A 22 5.362 -0.199 4.002 1.00 0.00 O ATOM 391 CB PHE A 22 2.362 0.129 5.205 1.00 0.00 C ATOM 392 CG PHE A 22 2.904 -1.168 5.566 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.076 -1.245 6.249 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.251 -2.294 5.184 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.611 -2.461 6.567 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.764 -3.527 5.484 1.00 0.00 C ATOM 397 CZ PHE A 22 3.953 -3.618 6.183 1.00 0.00 C ATOM 0 H PHE A 22 1.370 1.307 3.422 1.00 0.00 H new ATOM 0 HA PHE A 22 3.790 1.633 4.711 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.261 0.741 6.102 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.361 0.000 4.792 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.587 -0.340 6.542 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.321 -2.217 4.640 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.540 -2.520 7.114 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.244 -4.422 5.177 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.366 -4.585 6.428 1.00 0.00 H new ATOM 407 N LEU A 23 3.805 -0.693 2.467 1.00 0.00 N ATOM 408 CA LEU A 23 4.721 -1.586 1.730 1.00 0.00 C ATOM 409 C LEU A 23 5.594 -0.764 0.816 1.00 0.00 C ATOM 410 O LEU A 23 6.768 -1.062 0.597 1.00 0.00 O ATOM 411 CB LEU A 23 3.982 -2.609 0.878 1.00 0.00 C ATOM 412 CG LEU A 23 3.288 -3.725 1.641 1.00 0.00 C ATOM 413 CD1 LEU A 23 1.813 -3.427 1.683 1.00 0.00 C ATOM 414 CD2 LEU A 23 3.553 -5.072 0.987 1.00 0.00 C ATOM 0 H LEU A 23 2.868 -0.607 2.073 1.00 0.00 H new ATOM 0 HA LEU A 23 5.310 -2.121 2.475 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.237 -2.085 0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.692 -3.056 0.183 1.00 0.00 H new ATOM 0 HG LEU A 23 3.680 -3.777 2.657 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.297 -4.218 2.227 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.649 -2.474 2.186 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.424 -3.373 0.666 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.046 -5.856 1.550 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.177 -5.060 -0.036 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.625 -5.267 0.978 1.00 0.00 H new ATOM 426 N LYS A 24 4.989 0.273 0.292 1.00 0.00 N ATOM 427 CA LYS A 24 5.638 1.183 -0.610 1.00 0.00 C ATOM 428 C LYS A 24 6.760 1.911 0.088 1.00 0.00 C ATOM 429 O LYS A 24 7.850 2.068 -0.451 1.00 0.00 O ATOM 430 CB LYS A 24 4.587 2.151 -1.123 1.00 0.00 C ATOM 431 CG LYS A 24 4.330 1.998 -2.593 1.00 0.00 C ATOM 432 CD LYS A 24 2.958 1.401 -2.832 1.00 0.00 C ATOM 433 CE LYS A 24 1.995 2.431 -3.402 1.00 0.00 C ATOM 434 NZ LYS A 24 1.522 2.052 -4.762 1.00 0.00 N ATOM 0 H LYS A 24 4.016 0.510 0.485 1.00 0.00 H new ATOM 0 HA LYS A 24 6.083 0.643 -1.446 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.657 1.994 -0.577 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.908 3.172 -0.918 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.401 2.969 -3.084 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.094 1.359 -3.037 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.041 0.559 -3.519 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.562 1.010 -1.895 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.139 2.536 -2.736 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.486 3.403 -3.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.868 2.778 -5.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.337 1.976 -5.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.031 1.136 -4.716 1.00 0.00 H new ATOM 448 N THR A 25 6.471 2.327 1.301 1.00 0.00 N ATOM 449 CA THR A 25 7.417 3.026 2.135 1.00 0.00 C ATOM 450 C THR A 25 8.537 2.090 2.533 1.00 0.00 C ATOM 451 O THR A 25 9.711 2.449 2.490 1.00 0.00 O ATOM 452 CB THR A 25 6.713 3.554 3.379 1.00 0.00 C ATOM 453 OG1 THR A 25 7.651 3.992 4.345 1.00 0.00 O ATOM 454 CG2 THR A 25 5.827 2.515 4.028 1.00 0.00 C ATOM 0 H THR A 25 5.561 2.187 1.739 1.00 0.00 H new ATOM 0 HA THR A 25 7.836 3.865 1.580 1.00 0.00 H new ATOM 0 HB THR A 25 6.095 4.385 3.040 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.176 4.328 5.134 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.350 2.943 4.909 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.062 2.196 3.320 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.430 1.656 4.323 1.00 0.00 H new ATOM 462 N ARG A 26 8.175 0.868 2.896 1.00 0.00 N ATOM 463 CA ARG A 26 9.171 -0.118 3.263 1.00 0.00 C ATOM 464 C ARG A 26 10.078 -0.357 2.078 1.00 0.00 C ATOM 465 O ARG A 26 11.293 -0.476 2.213 1.00 0.00 O ATOM 466 CB ARG A 26 8.482 -1.414 3.659 1.00 0.00 C ATOM 467 CG ARG A 26 7.775 -1.355 5.006 1.00 0.00 C ATOM 468 CD ARG A 26 8.606 -0.641 6.059 1.00 0.00 C ATOM 469 NE ARG A 26 7.938 -0.623 7.360 1.00 0.00 N ATOM 470 CZ ARG A 26 7.110 0.342 7.760 1.00 0.00 C ATOM 471 NH1 ARG A 26 6.871 1.390 6.982 1.00 0.00 N ATOM 472 NH2 ARG A 26 6.523 0.261 8.946 1.00 0.00 N ATOM 0 H ARG A 26 7.210 0.542 2.943 1.00 0.00 H new ATOM 0 HA ARG A 26 9.759 0.241 4.108 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.755 -1.676 2.890 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.222 -2.214 3.684 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.820 -0.843 4.891 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.555 -2.368 5.344 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.573 -1.134 6.154 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.800 0.382 5.736 1.00 0.00 H new ATOM 0 HE ARG A 26 8.117 -1.396 8.001 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.322 1.462 6.070 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.236 2.124 7.296 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.705 -0.539 9.552 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.889 0.999 9.253 1.00 0.00 H new ATOM 486 N VAL A 27 9.454 -0.394 0.915 1.00 0.00 N ATOM 487 CA VAL A 27 10.131 -0.588 -0.341 1.00 0.00 C ATOM 488 C VAL A 27 10.800 0.710 -0.797 1.00 0.00 C ATOM 489 O VAL A 27 11.723 0.700 -1.608 1.00 0.00 O ATOM 490 CB VAL A 27 9.095 -1.027 -1.381 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.447 -0.518 -2.757 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.927 -2.536 -1.371 1.00 0.00 C ATOM 0 H VAL A 27 8.444 -0.287 0.822 1.00 0.00 H new ATOM 0 HA VAL A 27 10.904 -1.348 -0.227 1.00 0.00 H new ATOM 0 HB VAL A 27 8.137 -0.583 -1.109 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.692 -0.847 -3.471 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.483 0.571 -2.744 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.420 -0.910 -3.052 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.187 -2.825 -2.117 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.881 -3.010 -1.604 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.593 -2.858 -0.385 1.00 0.00 H new ATOM 502 N LEU A 28 10.321 1.818 -0.252 1.00 0.00 N ATOM 503 CA LEU A 28 10.828 3.129 -0.551 1.00 0.00 C ATOM 504 C LEU A 28 12.113 3.310 0.212 1.00 0.00 C ATOM 505 O LEU A 28 13.146 3.673 -0.340 1.00 0.00 O ATOM 506 CB LEU A 28 9.764 4.172 -0.164 1.00 0.00 C ATOM 507 CG LEU A 28 9.992 4.953 1.134 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.295 5.733 1.090 1.00 0.00 C ATOM 509 CD2 LEU A 28 8.822 5.893 1.409 1.00 0.00 C ATOM 0 H LEU A 28 9.555 1.821 0.422 1.00 0.00 H new ATOM 0 HA LEU A 28 11.037 3.255 -1.613 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.681 4.889 -0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.803 3.663 -0.088 1.00 0.00 H new ATOM 0 HG LEU A 28 10.060 4.230 1.947 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.426 6.276 2.026 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.127 5.043 0.951 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.268 6.440 0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.003 6.438 2.335 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.722 6.600 0.585 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.904 5.313 1.503 1.00 0.00 H new ATOM 521 N LYS A 29 12.023 2.995 1.488 1.00 0.00 N ATOM 522 CA LYS A 29 13.160 3.060 2.382 1.00 0.00 C ATOM 523 C LYS A 29 14.133 1.962 2.022 1.00 0.00 C ATOM 524 O LYS A 29 15.321 2.042 2.323 1.00 0.00 O ATOM 525 CB LYS A 29 12.723 2.961 3.849 1.00 0.00 C ATOM 526 CG LYS A 29 12.252 1.577 4.274 1.00 0.00 C ATOM 527 CD LYS A 29 12.577 1.304 5.736 1.00 0.00 C ATOM 528 CE LYS A 29 13.372 0.019 5.902 1.00 0.00 C ATOM 529 NZ LYS A 29 14.610 0.015 5.072 1.00 0.00 N ATOM 0 H LYS A 29 11.159 2.687 1.934 1.00 0.00 H new ATOM 0 HA LYS A 29 13.652 4.026 2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.557 3.258 4.485 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.918 3.675 4.024 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.177 1.493 4.117 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.726 0.821 3.647 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.145 2.139 6.145 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.652 1.237 6.309 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.639 -0.109 6.951 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.748 -0.831 5.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 15.357 -0.515 5.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 14.412 -0.436 4.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.926 0.993 4.915 1.00 0.00 H new ATOM 543 N ARG A 30 13.624 0.974 1.301 1.00 0.00 N ATOM 544 CA ARG A 30 14.435 -0.106 0.816 1.00 0.00 C ATOM 545 C ARG A 30 15.108 0.405 -0.428 1.00 0.00 C ATOM 546 O ARG A 30 16.257 0.100 -0.715 1.00 0.00 O ATOM 547 CB ARG A 30 13.562 -1.332 0.518 1.00 0.00 C ATOM 548 CG ARG A 30 13.178 -1.508 -0.944 1.00 0.00 C ATOM 549 CD ARG A 30 13.416 -2.933 -1.419 1.00 0.00 C ATOM 550 NE ARG A 30 12.656 -3.899 -0.628 1.00 0.00 N ATOM 551 CZ ARG A 30 12.144 -5.028 -1.115 1.00 0.00 C ATOM 552 NH1 ARG A 30 12.326 -5.359 -2.387 1.00 0.00 N ATOM 553 NH2 ARG A 30 11.450 -5.833 -0.322 1.00 0.00 N ATOM 0 H ARG A 30 12.639 0.909 1.042 1.00 0.00 H new ATOM 0 HA ARG A 30 15.174 -0.422 1.552 1.00 0.00 H new ATOM 0 HB2 ARG A 30 14.091 -2.225 0.849 1.00 0.00 H new ATOM 0 HB3 ARG A 30 12.650 -1.263 1.112 1.00 0.00 H new ATOM 0 HG2 ARG A 30 12.127 -1.250 -1.078 1.00 0.00 H new ATOM 0 HG3 ARG A 30 13.757 -0.818 -1.558 1.00 0.00 H new ATOM 0 HD2 ARG A 30 13.134 -3.019 -2.468 1.00 0.00 H new ATOM 0 HD3 ARG A 30 14.479 -3.166 -1.355 1.00 0.00 H new ATOM 0 HE ARG A 30 12.508 -3.695 0.360 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.862 -4.747 -3.002 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.930 -6.226 -2.750 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.310 -5.587 0.658 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.057 -6.698 -0.692 1.00 0.00 H new ATOM 567 N TRP A 31 14.348 1.237 -1.127 1.00 0.00 N ATOM 568 CA TRP A 31 14.765 1.887 -2.308 1.00 0.00 C ATOM 569 C TRP A 31 15.846 2.874 -1.943 1.00 0.00 C ATOM 570 O TRP A 31 16.887 2.928 -2.583 1.00 0.00 O ATOM 571 CB TRP A 31 13.561 2.564 -2.896 1.00 0.00 C ATOM 572 CG TRP A 31 13.320 2.101 -4.242 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.503 1.138 -4.617 1.00 0.00 C ATOM 574 CD2 TRP A 31 13.968 2.562 -5.363 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.573 0.968 -5.968 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.486 1.858 -6.455 1.00 0.00 C ATOM 577 CE3 TRP A 31 14.903 3.525 -5.512 1.00 0.00 C ATOM 578 CZ2 TRP A 31 13.933 2.097 -7.734 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.380 3.795 -6.782 1.00 0.00 C ATOM 580 CH2 TRP A 31 14.887 3.078 -7.892 1.00 0.00 C ATOM 0 H TRP A 31 13.393 1.470 -0.856 1.00 0.00 H new ATOM 0 HA TRP A 31 15.174 1.196 -3.045 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.687 2.365 -2.276 1.00 0.00 H new ATOM 0 HB3 TRP A 31 13.710 3.644 -2.899 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.871 0.567 -3.952 1.00 0.00 H new ATOM 0 HE1 TRP A 31 12.038 0.295 -6.517 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.271 4.073 -4.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.553 1.540 -8.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.132 4.557 -6.924 1.00 0.00 H new ATOM 0 HH2 TRP A 31 15.263 3.301 -8.880 1.00 0.00 H new ATOM 591 N ARG A 32 15.619 3.610 -0.848 1.00 0.00 N ATOM 592 CA ARG A 32 16.603 4.540 -0.346 1.00 0.00 C ATOM 593 C ARG A 32 17.879 3.781 -0.060 1.00 0.00 C ATOM 594 O ARG A 32 18.977 4.158 -0.454 1.00 0.00 O ATOM 595 CB ARG A 32 16.072 5.085 0.944 1.00 0.00 C ATOM 596 CG ARG A 32 14.839 5.939 0.769 1.00 0.00 C ATOM 597 CD ARG A 32 14.301 6.394 2.105 1.00 0.00 C ATOM 598 NE ARG A 32 13.814 7.770 2.070 1.00 0.00 N ATOM 599 CZ ARG A 32 14.576 8.837 2.312 1.00 0.00 C ATOM 600 NH1 ARG A 32 15.864 8.693 2.600 1.00 0.00 N ATOM 601 NH2 ARG A 32 14.048 10.051 2.266 1.00 0.00 N ATOM 0 H ARG A 32 14.758 3.570 -0.302 1.00 0.00 H new ATOM 0 HA ARG A 32 16.799 5.338 -1.063 1.00 0.00 H new ATOM 0 HB2 ARG A 32 15.839 4.256 1.612 1.00 0.00 H new ATOM 0 HB3 ARG A 32 16.849 5.676 1.428 1.00 0.00 H new ATOM 0 HG2 ARG A 32 15.078 6.807 0.155 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.073 5.374 0.238 1.00 0.00 H new ATOM 0 HD2 ARG A 32 13.491 5.732 2.412 1.00 0.00 H new ATOM 0 HD3 ARG A 32 15.085 6.308 2.858 1.00 0.00 H new ATOM 0 HE ARG A 32 12.831 7.924 1.847 1.00 0.00 H new ATOM 0 HH11 ARG A 32 16.277 7.761 2.637 1.00 0.00 H new ATOM 0 HH12 ARG A 32 16.440 9.514 2.784 1.00 0.00 H new ATOM 0 HH21 ARG A 32 13.059 10.169 2.046 1.00 0.00 H new ATOM 0 HH22 ARG A 32 14.630 10.868 2.451 1.00 0.00 H new ATOM 615 N LEU A 33 17.660 2.684 0.634 1.00 0.00 N ATOM 616 CA LEU A 33 18.657 1.749 1.048 1.00 0.00 C ATOM 617 C LEU A 33 19.320 1.117 -0.137 1.00 0.00 C ATOM 618 O LEU A 33 20.533 0.921 -0.187 1.00 0.00 O ATOM 619 CB LEU A 33 17.889 0.701 1.823 1.00 0.00 C ATOM 620 CG LEU A 33 17.636 1.030 3.278 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.420 0.111 4.201 1.00 0.00 C ATOM 622 CD2 LEU A 33 17.954 2.488 3.546 1.00 0.00 C ATOM 0 H LEU A 33 16.724 2.416 0.936 1.00 0.00 H new ATOM 0 HA LEU A 33 19.444 2.223 1.635 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.929 0.540 1.332 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.436 -0.240 1.770 1.00 0.00 H new ATOM 0 HG LEU A 33 16.579 0.865 3.488 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.215 0.376 5.238 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.122 -0.923 4.024 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.486 0.220 4.003 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.768 2.714 4.596 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.001 2.681 3.313 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.321 3.119 2.922 1.00 0.00 H new ATOM 634 N PHE A 34 18.482 0.822 -1.087 1.00 0.00 N ATOM 635 CA PHE A 34 18.901 0.209 -2.327 1.00 0.00 C ATOM 636 C PHE A 34 19.524 1.239 -3.216 1.00 0.00 C ATOM 637 O PHE A 34 20.279 0.937 -4.140 1.00 0.00 O ATOM 638 CB PHE A 34 17.715 -0.433 -2.995 1.00 0.00 C ATOM 639 CG PHE A 34 17.700 -1.878 -2.759 1.00 0.00 C ATOM 640 CD1 PHE A 34 18.090 -2.341 -1.534 1.00 0.00 C ATOM 641 CD2 PHE A 34 17.336 -2.761 -3.741 1.00 0.00 C ATOM 642 CE1 PHE A 34 18.123 -3.682 -1.273 1.00 0.00 C ATOM 643 CE2 PHE A 34 17.356 -4.111 -3.499 1.00 0.00 C ATOM 644 CZ PHE A 34 17.753 -4.581 -2.258 1.00 0.00 C ATOM 0 H PHE A 34 17.479 0.999 -1.029 1.00 0.00 H new ATOM 0 HA PHE A 34 19.645 -0.562 -2.125 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.795 0.011 -2.615 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.746 -0.236 -4.067 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.375 -1.640 -0.764 1.00 0.00 H new ATOM 0 HD2 PHE A 34 17.032 -2.393 -4.710 1.00 0.00 H new ATOM 0 HE1 PHE A 34 18.436 -4.038 -0.303 1.00 0.00 H new ATOM 0 HE2 PHE A 34 17.063 -4.805 -4.273 1.00 0.00 H new ATOM 0 HZ PHE A 34 17.774 -5.643 -2.060 1.00 0.00 H new ATOM 654 N SER A 35 19.204 2.465 -2.893 1.00 0.00 N ATOM 655 CA SER A 35 19.738 3.606 -3.641 1.00 0.00 C ATOM 656 C SER A 35 20.953 4.194 -2.934 1.00 0.00 C ATOM 657 O SER A 35 21.798 4.827 -3.568 1.00 0.00 O ATOM 658 CB SER A 35 18.690 4.704 -3.864 1.00 0.00 C ATOM 659 OG SER A 35 18.563 5.007 -5.242 1.00 0.00 O ATOM 0 H SER A 35 18.581 2.713 -2.124 1.00 0.00 H new ATOM 0 HA SER A 35 20.033 3.225 -4.619 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.727 4.380 -3.468 1.00 0.00 H new ATOM 0 HB3 SER A 35 18.975 5.601 -3.315 1.00 0.00 H new ATOM 0 HG SER A 35 17.889 5.708 -5.362 1.00 0.00 H new ATOM 665 N LYS A 36 21.049 3.982 -1.623 1.00 0.00 N ATOM 666 CA LYS A 36 22.176 4.497 -0.863 1.00 0.00 C ATOM 667 C LYS A 36 23.315 3.485 -0.853 1.00 0.00 C ATOM 668 O LYS A 36 24.469 3.823 -0.591 1.00 0.00 O ATOM 669 CB LYS A 36 21.727 4.874 0.551 1.00 0.00 C ATOM 670 CG LYS A 36 21.793 3.754 1.578 1.00 0.00 C ATOM 671 CD LYS A 36 23.197 3.583 2.130 1.00 0.00 C ATOM 672 CE LYS A 36 23.708 2.176 1.890 1.00 0.00 C ATOM 673 NZ LYS A 36 25.177 2.152 1.646 1.00 0.00 N ATOM 0 H LYS A 36 20.365 3.462 -1.073 1.00 0.00 H new ATOM 0 HA LYS A 36 22.552 5.402 -1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.344 5.702 0.901 1.00 0.00 H new ATOM 0 HB3 LYS A 36 20.701 5.239 0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.104 3.968 2.395 1.00 0.00 H new ATOM 0 HG3 LYS A 36 21.465 2.821 1.121 1.00 0.00 H new ATOM 0 HD2 LYS A 36 23.867 4.302 1.659 1.00 0.00 H new ATOM 0 HD3 LYS A 36 23.200 3.797 3.199 1.00 0.00 H new ATOM 0 HE2 LYS A 36 23.473 1.553 2.753 1.00 0.00 H new ATOM 0 HE3 LYS A 36 23.191 1.743 1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 25.484 1.174 1.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 25.401 2.740 0.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 25.674 2.525 2.480 1.00 0.00 H new ATOM 687 N HIS A 37 22.969 2.246 -1.164 1.00 0.00 N ATOM 688 CA HIS A 37 23.934 1.159 -1.221 1.00 0.00 C ATOM 689 C HIS A 37 24.747 1.219 -2.511 1.00 0.00 C ATOM 690 O HIS A 37 25.978 1.178 -2.487 1.00 0.00 O ATOM 691 CB HIS A 37 23.210 -0.185 -1.121 1.00 0.00 C ATOM 692 CG HIS A 37 23.444 -0.898 0.173 1.00 0.00 C ATOM 693 ND1 HIS A 37 24.275 -1.991 0.293 1.00 0.00 N ATOM 694 CD2 HIS A 37 22.948 -0.665 1.410 1.00 0.00 C ATOM 695 CE1 HIS A 37 24.280 -2.401 1.548 1.00 0.00 C ATOM 696 NE2 HIS A 37 23.484 -1.613 2.247 1.00 0.00 N ATOM 0 H HIS A 37 22.013 1.966 -1.384 1.00 0.00 H new ATOM 0 HA HIS A 37 24.620 1.263 -0.380 1.00 0.00 H new ATOM 0 HB2 HIS A 37 22.140 -0.022 -1.248 1.00 0.00 H new ATOM 0 HB3 HIS A 37 23.534 -0.824 -1.942 1.00 0.00 H new ATOM 0 HD2 HIS A 37 22.260 0.120 1.687 1.00 0.00 H new ATOM 0 HE1 HIS A 37 24.840 -3.239 1.937 1.00 0.00 H new ATOM 0 HE2 HIS A 37 23.297 -1.695 3.246 1.00 0.00 H new ATOM 705 N GLU A 38 24.048 1.316 -3.637 1.00 0.00 N ATOM 706 CA GLU A 38 24.698 1.382 -4.940 1.00 0.00 C ATOM 707 C GLU A 38 24.324 2.668 -5.670 1.00 0.00 C ATOM 708 O GLU A 38 23.163 3.108 -5.534 1.00 0.00 O ATOM 709 CB GLU A 38 24.311 0.168 -5.788 1.00 0.00 C ATOM 710 CG GLU A 38 22.819 0.067 -6.061 1.00 0.00 C ATOM 711 CD GLU A 38 22.511 -0.621 -7.377 1.00 0.00 C ATOM 712 OE1 GLU A 38 23.193 -0.316 -8.378 1.00 0.00 O ATOM 713 OE2 GLU A 38 21.589 -1.462 -7.406 1.00 0.00 O ATOM 714 OXT GLU A 38 25.195 3.223 -6.372 1.00 0.00 O ATOM 0 H GLU A 38 23.029 1.351 -3.673 1.00 0.00 H new ATOM 0 HA GLU A 38 25.776 1.377 -4.782 1.00 0.00 H new ATOM 0 HB2 GLU A 38 24.843 0.214 -6.738 1.00 0.00 H new ATOM 0 HB3 GLU A 38 24.641 -0.739 -5.281 1.00 0.00 H new ATOM 0 HG2 GLU A 38 22.341 -0.481 -5.249 1.00 0.00 H new ATOM 0 HG3 GLU A 38 22.386 1.067 -6.069 1.00 0.00 H new