USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 373 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 Set 1.1: A 30 LYS NZ :NH3+ -151:sc= 0 (180deg=0) USER MOD Set 1.2: A 34 ASN : amide:sc= -1.08 X(o=-1.1,f=-1.1) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 91:sc= 0.224 USER MOD Single : A 6 SER OG : rot -31:sc= 0.872 USER MOD Single : A 9 GLN : amide:sc= -1.02 K(o=-1,f=-2.2!) USER MOD Single : A 17 LYS NZ :NH3+ 147:sc= -0.0416 (180deg=-0.602) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 137:sc= 1.21 USER MOD Single : A 23 LYS NZ :NH3+ -147:sc= -0.326 (180deg=-1.42!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -126:sc= -0.598 (180deg=-2.52!) USER MOD Single : A 33 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.111) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.205 F(o=-1.6,f=-0.21) USER MOD Single : A 40 TYR OH : rot -172:sc= 1 USER MOD Single : A 41 SER OG : rot 35:sc= 1.11 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -16.263 -5.025 -5.738 1.00 0.00 N ATOM 2 CA MET A 1 -16.905 -3.755 -5.412 1.00 0.00 C ATOM 3 C MET A 1 -16.562 -3.322 -4.006 1.00 0.00 C ATOM 4 O MET A 1 -17.300 -3.576 -3.045 1.00 0.00 O ATOM 5 CB MET A 1 -18.443 -3.879 -5.595 1.00 0.00 C ATOM 6 CG MET A 1 -18.998 -3.436 -6.966 1.00 0.00 C ATOM 7 SD MET A 1 -18.749 -1.666 -7.183 1.00 0.00 S ATOM 8 CE MET A 1 -20.414 -1.112 -6.794 1.00 0.00 C ATOM 0 H1 MET A 1 -16.514 -5.302 -6.709 1.00 0.00 H new ATOM 0 H2 MET A 1 -15.231 -4.922 -5.663 1.00 0.00 H new ATOM 0 H3 MET A 1 -16.587 -5.758 -5.075 1.00 0.00 H new ATOM 0 HA MET A 1 -16.532 -2.990 -6.093 1.00 0.00 H new ATOM 0 HB2 MET A 1 -18.726 -4.918 -5.429 1.00 0.00 H new ATOM 0 HB3 MET A 1 -18.930 -3.288 -4.820 1.00 0.00 H new ATOM 0 HG2 MET A 1 -18.498 -3.983 -7.765 1.00 0.00 H new ATOM 0 HG3 MET A 1 -20.060 -3.674 -7.033 1.00 0.00 H new ATOM 0 HE1 MET A 1 -20.464 -0.026 -6.874 1.00 0.00 H new ATOM 0 HE2 MET A 1 -21.119 -1.560 -7.494 1.00 0.00 H new ATOM 0 HE3 MET A 1 -20.670 -1.413 -5.778 1.00 0.00 H new ATOM 20 N LYS A 2 -15.422 -2.671 -3.860 1.00 0.00 N ATOM 21 CA LYS A 2 -15.035 -2.066 -2.588 1.00 0.00 C ATOM 22 C LYS A 2 -13.916 -1.068 -2.780 1.00 0.00 C ATOM 23 O LYS A 2 -13.087 -0.840 -1.888 1.00 0.00 O ATOM 24 CB LYS A 2 -14.622 -3.184 -1.590 1.00 0.00 C ATOM 25 CG LYS A 2 -14.528 -4.586 -2.244 1.00 0.00 C ATOM 26 CD LYS A 2 -13.696 -5.611 -1.467 1.00 0.00 C ATOM 27 CE LYS A 2 -13.641 -6.927 -2.255 1.00 0.00 C ATOM 28 NZ LYS A 2 -12.703 -7.853 -1.596 1.00 0.00 N ATOM 0 H LYS A 2 -14.741 -2.545 -4.609 1.00 0.00 H new ATOM 0 HA LYS A 2 -15.887 -1.522 -2.179 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.657 -2.931 -1.150 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.345 -3.219 -0.775 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -15.537 -4.980 -2.369 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.102 -4.477 -3.241 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.688 -5.229 -1.305 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.135 -5.781 -0.484 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.634 -7.374 -2.308 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.322 -6.737 -3.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.664 -8.745 -2.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.755 -7.425 -1.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.026 -8.043 -0.626 1.00 0.00 H new ATOM 42 N LEU A 3 -13.887 -0.433 -3.937 1.00 0.00 N ATOM 43 CA LEU A 3 -12.825 0.513 -4.272 1.00 0.00 C ATOM 44 C LEU A 3 -12.814 1.669 -3.300 1.00 0.00 C ATOM 45 O LEU A 3 -13.863 2.179 -2.884 1.00 0.00 O ATOM 46 CB LEU A 3 -12.976 1.008 -5.738 1.00 0.00 C ATOM 47 CG LEU A 3 -12.612 0.021 -6.880 1.00 0.00 C ATOM 48 CD1 LEU A 3 -11.589 0.666 -7.826 1.00 0.00 C ATOM 49 CD2 LEU A 3 -12.061 -1.317 -6.359 1.00 0.00 C ATOM 0 H LEU A 3 -14.588 -0.552 -4.668 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.866 0.001 -4.190 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.011 1.318 -5.881 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.358 1.898 -5.856 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.536 -0.196 -7.416 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.340 -0.034 -8.624 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.014 1.572 -8.258 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.687 0.918 -7.269 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.824 -1.966 -7.202 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.158 -1.136 -5.775 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.809 -1.798 -5.730 1.00 0.00 H new ATOM 61 N LEU A 4 -11.626 2.123 -2.944 1.00 0.00 N ATOM 62 CA LEU A 4 -11.460 3.117 -1.887 1.00 0.00 C ATOM 63 C LEU A 4 -12.163 2.665 -0.623 1.00 0.00 C ATOM 64 O LEU A 4 -11.617 1.860 0.152 1.00 0.00 O ATOM 65 CB LEU A 4 -11.951 4.513 -2.366 1.00 0.00 C ATOM 66 CG LEU A 4 -11.038 5.315 -3.333 1.00 0.00 C ATOM 67 CD1 LEU A 4 -10.135 4.357 -4.122 1.00 0.00 C ATOM 68 CD2 LEU A 4 -11.835 6.195 -4.309 1.00 0.00 C ATOM 0 H LEU A 4 -10.752 1.819 -3.373 1.00 0.00 H new ATOM 0 HA LEU A 4 -10.400 3.214 -1.653 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -12.917 4.378 -2.853 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.123 5.128 -1.482 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.432 5.979 -2.717 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.499 4.930 -4.797 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.512 3.791 -3.429 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.752 3.669 -4.701 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.146 6.732 -4.960 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -12.490 5.567 -4.913 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.435 6.911 -3.747 1.00 0.00 H new ATOM 80 N SER A 5 -13.379 3.125 -0.406 1.00 0.00 N ATOM 81 CA SER A 5 -14.144 2.789 0.794 1.00 0.00 C ATOM 82 C SER A 5 -13.292 2.894 2.037 1.00 0.00 C ATOM 83 O SER A 5 -12.318 3.661 2.092 1.00 0.00 O ATOM 84 CB SER A 5 -14.785 1.385 0.653 1.00 0.00 C ATOM 85 OG SER A 5 -14.881 0.949 -0.707 1.00 0.00 O ATOM 0 H SER A 5 -13.871 3.742 -1.052 1.00 0.00 H new ATOM 0 HA SER A 5 -14.950 3.515 0.900 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.196 0.664 1.219 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.781 1.400 1.095 1.00 0.00 H new ATOM 0 HG SER A 5 -14.075 0.445 -0.947 1.00 0.00 H new ATOM 91 N SER A 6 -13.646 2.150 3.068 1.00 0.00 N ATOM 92 CA SER A 6 -12.808 2.034 4.259 1.00 0.00 C ATOM 93 C SER A 6 -12.640 0.579 4.651 1.00 0.00 C ATOM 94 O SER A 6 -13.482 -0.004 5.342 1.00 0.00 O ATOM 95 CB SER A 6 -13.367 2.911 5.408 1.00 0.00 C ATOM 96 OG SER A 6 -13.596 2.242 6.650 1.00 0.00 O ATOM 0 H SER A 6 -14.512 1.612 3.110 1.00 0.00 H new ATOM 0 HA SER A 6 -11.811 2.414 4.035 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.672 3.732 5.583 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.307 3.353 5.077 1.00 0.00 H new ATOM 0 HG SER A 6 -13.836 1.308 6.479 1.00 0.00 H new ATOM 102 N ILE A 7 -11.565 -0.035 4.197 1.00 0.00 N ATOM 103 CA ILE A 7 -11.151 -1.398 4.558 1.00 0.00 C ATOM 104 C ILE A 7 -10.201 -2.020 3.537 1.00 0.00 C ATOM 105 O ILE A 7 -9.448 -2.955 3.835 1.00 0.00 O ATOM 106 CB ILE A 7 -12.351 -2.395 4.834 1.00 0.00 C ATOM 107 CG1 ILE A 7 -11.912 -3.878 5.066 1.00 0.00 C ATOM 108 CG2 ILE A 7 -13.430 -2.384 3.707 1.00 0.00 C ATOM 109 CD1 ILE A 7 -12.189 -4.854 3.904 1.00 0.00 C ATOM 0 H ILE A 7 -10.924 0.410 3.540 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.620 -1.259 5.500 1.00 0.00 H new ATOM 0 HB ILE A 7 -12.780 -2.009 5.759 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.843 -3.891 5.278 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.418 -4.251 5.956 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -14.224 -3.088 3.957 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -13.849 -1.382 3.614 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -12.972 -2.674 2.762 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.844 -5.851 4.176 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -13.260 -4.884 3.701 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.660 -4.518 3.012 1.00 0.00 H new ATOM 121 N GLU A 8 -10.220 -1.474 2.342 1.00 0.00 N ATOM 122 CA GLU A 8 -9.336 -1.928 1.272 1.00 0.00 C ATOM 123 C GLU A 8 -8.034 -1.149 1.298 1.00 0.00 C ATOM 124 O GLU A 8 -7.831 -0.138 0.615 1.00 0.00 O ATOM 125 CB GLU A 8 -10.093 -1.796 -0.077 1.00 0.00 C ATOM 126 CG GLU A 8 -9.290 -1.428 -1.367 1.00 0.00 C ATOM 127 CD GLU A 8 -8.020 -2.221 -1.693 1.00 0.00 C ATOM 128 OE1 GLU A 8 -8.001 -3.376 -1.207 1.00 0.00 O ATOM 129 OE2 GLU A 8 -7.112 -1.762 -2.374 1.00 0.00 O ATOM 0 H GLU A 8 -10.840 -0.709 2.077 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.065 -2.975 1.409 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.599 -2.743 -0.264 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.868 -1.041 0.054 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.967 -1.523 -2.216 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.014 -0.376 -1.296 1.00 0.00 H new ATOM 136 N GLN A 9 -7.125 -1.612 2.144 1.00 0.00 N ATOM 137 CA GLN A 9 -5.877 -0.909 2.419 1.00 0.00 C ATOM 138 C GLN A 9 -5.024 -0.769 1.174 1.00 0.00 C ATOM 139 O GLN A 9 -5.063 -1.578 0.239 1.00 0.00 O ATOM 140 CB GLN A 9 -5.117 -1.675 3.528 1.00 0.00 C ATOM 141 CG GLN A 9 -3.554 -1.537 3.484 1.00 0.00 C ATOM 142 CD GLN A 9 -2.893 -0.476 4.372 1.00 0.00 C ATOM 143 OE1 GLN A 9 -2.055 0.290 3.924 1.00 0.00 O ATOM 144 NE2 GLN A 9 -3.251 -0.358 5.626 1.00 0.00 N ATOM 0 H GLN A 9 -7.230 -2.486 2.660 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.104 0.103 2.754 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.470 -1.323 4.498 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.375 -2.732 3.459 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.127 -2.505 3.748 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.267 -1.333 2.452 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.950 -0.989 6.018 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.831 0.365 6.210 1.00 0.00 H new ATOM 153 N ALA A 10 -4.244 0.294 1.136 1.00 0.00 N ATOM 154 CA ALA A 10 -3.226 0.514 0.106 1.00 0.00 C ATOM 155 C ALA A 10 -2.049 1.238 0.725 1.00 0.00 C ATOM 156 O ALA A 10 -2.226 2.072 1.635 1.00 0.00 O ATOM 157 CB ALA A 10 -3.860 1.295 -1.057 1.00 0.00 C ATOM 0 H ALA A 10 -4.294 1.044 1.825 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.854 -0.429 -0.295 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.112 1.466 -1.831 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.688 0.721 -1.473 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.230 2.253 -0.693 1.00 0.00 H new ATOM 163 N CYS A 11 -0.848 0.980 0.254 1.00 0.00 N ATOM 164 CA CYS A 11 0.360 1.449 0.924 1.00 0.00 C ATOM 165 C CYS A 11 0.400 2.956 1.058 1.00 0.00 C ATOM 166 O CYS A 11 -0.404 3.696 0.478 1.00 0.00 O ATOM 167 CB CYS A 11 1.581 0.905 0.157 1.00 0.00 C ATOM 168 SG CYS A 11 1.791 1.763 -1.416 1.00 0.00 S ATOM 0 H CYS A 11 -0.675 0.444 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 11 0.371 1.071 1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.479 1.025 0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.457 -0.163 -0.021 1.00 0.00 H new ATOM 173 N ASP A 12 1.376 3.434 1.812 1.00 0.00 N ATOM 174 CA ASP A 12 1.486 4.853 2.129 1.00 0.00 C ATOM 175 C ASP A 12 1.603 5.686 0.869 1.00 0.00 C ATOM 176 O ASP A 12 0.809 6.600 0.629 1.00 0.00 O ATOM 177 CB ASP A 12 2.687 5.105 3.082 1.00 0.00 C ATOM 178 CG ASP A 12 2.597 6.321 4.015 1.00 0.00 C ATOM 179 OD1 ASP A 12 1.839 7.332 3.494 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.120 6.371 5.010 1.00 0.00 O ATOM 0 H ASP A 12 2.111 2.856 2.220 1.00 0.00 H new ATOM 0 HA ASP A 12 0.574 5.160 2.642 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.823 4.216 3.698 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.585 5.211 2.473 1.00 0.00 H new ATOM 185 N ILE A 13 2.613 5.412 0.073 1.00 0.00 N ATOM 186 CA ILE A 13 3.005 6.256 -1.063 1.00 0.00 C ATOM 187 C ILE A 13 2.113 6.205 -2.271 1.00 0.00 C ATOM 188 O ILE A 13 2.314 6.926 -3.257 1.00 0.00 O ATOM 189 CB ILE A 13 4.487 5.876 -1.485 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.521 6.461 -0.463 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.932 6.272 -2.928 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.924 6.505 -1.075 1.00 0.00 C ATOM 0 H ILE A 13 3.202 4.587 0.188 1.00 0.00 H new ATOM 0 HA ILE A 13 2.917 7.282 -0.705 1.00 0.00 H new ATOM 0 HB ILE A 13 4.473 4.786 -1.477 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.217 7.465 -0.166 1.00 0.00 H new ATOM 0 HG13 ILE A 13 5.532 5.851 0.440 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.963 5.957 -3.090 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.284 5.783 -3.656 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.860 7.353 -3.047 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.625 6.914 -0.348 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.233 5.496 -1.349 1.00 0.00 H new ATOM 0 HD13 ILE A 13 6.914 7.136 -1.964 1.00 0.00 H new ATOM 204 N CYS A 14 1.190 5.264 -2.295 1.00 0.00 N ATOM 205 CA CYS A 14 0.107 5.294 -3.273 1.00 0.00 C ATOM 206 C CYS A 14 -0.915 6.324 -2.830 1.00 0.00 C ATOM 207 O CYS A 14 -1.679 6.914 -3.603 1.00 0.00 O ATOM 208 CB CYS A 14 -0.441 3.868 -3.446 1.00 0.00 C ATOM 209 SG CYS A 14 0.590 2.935 -4.608 1.00 0.00 S ATOM 0 H CYS A 14 1.163 4.471 -1.654 1.00 0.00 H new ATOM 0 HA CYS A 14 0.442 5.607 -4.262 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.464 3.361 -2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.467 3.907 -3.811 1.00 0.00 H new ATOM 214 N ARG A 15 -0.977 6.523 -1.522 1.00 0.00 N ATOM 215 CA ARG A 15 -1.707 7.657 -0.955 1.00 0.00 C ATOM 216 C ARG A 15 -1.128 8.996 -1.361 1.00 0.00 C ATOM 217 O ARG A 15 -1.770 9.812 -2.054 1.00 0.00 O ATOM 218 CB ARG A 15 -1.751 7.497 0.590 1.00 0.00 C ATOM 219 CG ARG A 15 -1.808 8.826 1.388 1.00 0.00 C ATOM 220 CD ARG A 15 -0.758 8.884 2.505 1.00 0.00 C ATOM 221 NE ARG A 15 -1.380 8.386 3.759 1.00 0.00 N ATOM 222 CZ ARG A 15 -1.557 9.097 4.863 1.00 0.00 C ATOM 223 NH1 ARG A 15 -1.210 10.343 4.998 1.00 0.00 N ATOM 224 NH2 ARG A 15 -2.109 8.510 5.866 1.00 0.00 N ATOM 0 H ARG A 15 -0.533 5.918 -0.831 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.720 7.650 -1.357 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.621 6.896 0.853 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.870 6.938 0.907 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.656 9.663 0.706 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.801 8.944 1.821 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.108 8.276 2.244 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.402 9.905 2.638 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.697 7.417 3.771 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.770 10.837 4.222 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.378 10.827 5.880 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.392 7.533 5.792 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.263 9.022 6.735 1.00 0.00 H new ATOM 238 N LEU A 16 0.115 9.262 -1.009 1.00 0.00 N ATOM 239 CA LEU A 16 0.748 10.575 -1.115 1.00 0.00 C ATOM 240 C LEU A 16 0.938 10.932 -2.574 1.00 0.00 C ATOM 241 O LEU A 16 0.723 12.057 -3.037 1.00 0.00 O ATOM 242 CB LEU A 16 2.104 10.600 -0.346 1.00 0.00 C ATOM 243 CG LEU A 16 3.306 9.799 -0.912 1.00 0.00 C ATOM 244 CD1 LEU A 16 4.194 10.715 -1.766 1.00 0.00 C ATOM 245 CD2 LEU A 16 4.156 9.153 0.201 1.00 0.00 C ATOM 0 H LEU A 16 0.738 8.550 -0.628 1.00 0.00 H new ATOM 0 HA LEU A 16 0.099 11.321 -0.656 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.414 11.641 -0.260 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.915 10.239 0.665 1.00 0.00 H new ATOM 0 HG LEU A 16 2.896 8.996 -1.525 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.035 10.143 -2.159 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.611 11.118 -2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.568 11.535 -1.152 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.985 8.604 -0.246 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.548 9.930 0.857 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.537 8.468 0.780 1.00 0.00 H new ATOM 257 N LYS A 17 1.364 9.928 -3.331 1.00 0.00 N ATOM 258 CA LYS A 17 1.709 10.102 -4.739 1.00 0.00 C ATOM 259 C LYS A 17 0.480 10.162 -5.617 1.00 0.00 C ATOM 260 O LYS A 17 0.496 10.721 -6.721 1.00 0.00 O ATOM 261 CB LYS A 17 2.642 8.941 -5.182 1.00 0.00 C ATOM 262 CG LYS A 17 3.855 9.410 -6.024 1.00 0.00 C ATOM 263 CD LYS A 17 5.123 9.733 -5.230 1.00 0.00 C ATOM 264 CE LYS A 17 6.324 9.055 -5.908 1.00 0.00 C ATOM 265 NZ LYS A 17 6.424 9.508 -7.306 1.00 0.00 N ATOM 0 H LYS A 17 1.480 8.974 -2.989 1.00 0.00 H new ATOM 0 HA LYS A 17 2.226 11.055 -4.852 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.005 8.419 -4.297 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.064 8.222 -5.762 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.091 8.634 -6.752 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.564 10.297 -6.586 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.275 10.811 -5.186 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.023 9.383 -4.203 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.241 9.296 -5.371 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.210 7.972 -5.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.424 9.543 -7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.913 8.845 -7.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.006 10.456 -7.394 1.00 0.00 H new ATOM 279 N LYS A 18 -0.593 9.556 -5.151 1.00 0.00 N ATOM 280 CA LYS A 18 -1.782 9.337 -5.968 1.00 0.00 C ATOM 281 C LYS A 18 -1.424 8.470 -7.168 1.00 0.00 C ATOM 282 O LYS A 18 -1.332 8.900 -8.322 1.00 0.00 O ATOM 283 CB LYS A 18 -2.440 10.663 -6.427 1.00 0.00 C ATOM 284 CG LYS A 18 -3.441 11.220 -5.375 1.00 0.00 C ATOM 285 CD LYS A 18 -3.244 12.686 -4.989 1.00 0.00 C ATOM 286 CE LYS A 18 -2.117 12.787 -3.951 1.00 0.00 C ATOM 287 NZ LYS A 18 -2.561 13.622 -2.821 1.00 0.00 N ATOM 0 H LYS A 18 -0.671 9.200 -4.198 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.519 8.823 -5.351 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.664 11.405 -6.615 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.961 10.500 -7.370 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.453 11.097 -5.762 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.368 10.612 -4.473 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.996 13.277 -5.871 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.168 13.095 -4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.845 11.793 -3.597 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.226 13.218 -4.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.797 13.690 -2.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.800 14.574 -3.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.399 13.193 -2.380 1.00 0.00 H new ATOM 301 N LEU A 19 -1.182 7.206 -6.873 1.00 0.00 N ATOM 302 CA LEU A 19 -0.716 6.222 -7.842 1.00 0.00 C ATOM 303 C LEU A 19 -1.632 5.014 -7.855 1.00 0.00 C ATOM 304 O LEU A 19 -2.650 4.948 -7.154 1.00 0.00 O ATOM 305 CB LEU A 19 0.740 5.783 -7.519 1.00 0.00 C ATOM 306 CG LEU A 19 1.941 6.663 -7.960 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.509 8.127 -8.118 1.00 0.00 C ATOM 308 CD2 LEU A 19 3.125 6.576 -6.981 1.00 0.00 C ATOM 0 H LEU A 19 -1.305 6.824 -5.935 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.730 6.684 -8.829 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.808 5.663 -6.438 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.884 4.796 -7.959 1.00 0.00 H new ATOM 0 HG LEU A 19 2.277 6.274 -8.921 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.364 8.727 -8.427 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.725 8.196 -8.873 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.130 8.499 -7.166 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.938 7.210 -7.336 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.807 6.913 -5.994 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.470 5.544 -6.918 1.00 0.00 H new ATOM 320 N LYS A 20 -1.277 4.035 -8.665 1.00 0.00 N ATOM 321 CA LYS A 20 -1.944 2.737 -8.667 1.00 0.00 C ATOM 322 C LYS A 20 -1.294 1.792 -7.681 1.00 0.00 C ATOM 323 O LYS A 20 -0.070 1.837 -7.466 1.00 0.00 O ATOM 324 CB LYS A 20 -1.910 2.141 -10.102 1.00 0.00 C ATOM 325 CG LYS A 20 -2.850 2.869 -11.095 1.00 0.00 C ATOM 326 CD LYS A 20 -4.212 3.267 -10.521 1.00 0.00 C ATOM 327 CE LYS A 20 -5.226 3.405 -11.664 1.00 0.00 C ATOM 328 NZ LYS A 20 -6.561 3.008 -11.183 1.00 0.00 N ATOM 0 H LYS A 20 -0.518 4.112 -9.342 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.981 2.873 -8.359 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.889 2.185 -10.481 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.188 1.088 -10.056 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.348 3.767 -11.456 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.011 2.224 -11.959 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.552 2.516 -9.807 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.129 4.208 -9.978 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.248 4.434 -12.024 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.929 2.779 -12.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.250 3.101 -11.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.534 2.020 -10.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.842 3.623 -10.393 1.00 0.00 H new ATOM 342 N CYS A 21 -2.075 0.904 -7.092 1.00 0.00 N ATOM 343 CA CYS A 21 -1.555 -0.035 -6.098 1.00 0.00 C ATOM 344 C CYS A 21 -2.104 -1.430 -6.282 1.00 0.00 C ATOM 345 O CYS A 21 -2.923 -1.913 -5.479 1.00 0.00 O ATOM 346 CB CYS A 21 -1.862 0.530 -4.693 1.00 0.00 C ATOM 347 SG CYS A 21 -0.774 -0.176 -3.429 1.00 0.00 S ATOM 0 H CYS A 21 -3.073 0.809 -7.281 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.477 -0.134 -6.225 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.749 1.614 -4.705 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.900 0.321 -4.436 1.00 0.00 H new ATOM 352 N SER A 22 -1.717 -2.097 -7.351 1.00 0.00 N ATOM 353 CA SER A 22 -1.982 -3.524 -7.526 1.00 0.00 C ATOM 354 C SER A 22 -1.821 -4.316 -6.244 1.00 0.00 C ATOM 355 O SER A 22 -2.387 -5.416 -6.103 1.00 0.00 O ATOM 356 CB SER A 22 -1.092 -4.100 -8.657 1.00 0.00 C ATOM 357 OG SER A 22 0.266 -3.653 -8.580 1.00 0.00 O ATOM 0 H SER A 22 -1.210 -1.671 -8.127 1.00 0.00 H new ATOM 0 HA SER A 22 -3.029 -3.624 -7.813 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.114 -5.189 -8.611 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.509 -3.813 -9.622 1.00 0.00 H new ATOM 0 HG SER A 22 0.869 -4.406 -8.754 1.00 0.00 H new ATOM 363 N LYS A 23 -1.035 -3.832 -5.305 1.00 0.00 N ATOM 364 CA LYS A 23 -0.958 -4.349 -3.942 1.00 0.00 C ATOM 365 C LYS A 23 0.017 -5.489 -3.772 1.00 0.00 C ATOM 366 O LYS A 23 0.034 -6.145 -2.705 1.00 0.00 O ATOM 367 CB LYS A 23 -2.381 -4.775 -3.473 1.00 0.00 C ATOM 368 CG LYS A 23 -3.313 -3.567 -3.205 1.00 0.00 C ATOM 369 CD LYS A 23 -4.796 -3.914 -3.053 1.00 0.00 C ATOM 370 CE LYS A 23 -5.224 -3.670 -1.600 1.00 0.00 C ATOM 371 NZ LYS A 23 -4.267 -4.311 -0.682 1.00 0.00 N ATOM 0 H LYS A 23 -0.410 -3.043 -5.468 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.574 -3.541 -3.319 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.832 -5.414 -4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.296 -5.371 -2.564 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.978 -3.064 -2.298 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.204 -2.855 -4.023 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.396 -3.304 -3.729 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.968 -4.955 -3.326 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.272 -2.599 -1.400 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.224 -4.070 -1.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.769 -4.642 0.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.819 -5.120 -1.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.537 -3.624 -0.407 1.00 0.00 H new ATOM 385 N GLU A 24 0.816 -5.798 -4.772 1.00 0.00 N ATOM 386 CA GLU A 24 1.933 -6.722 -4.608 1.00 0.00 C ATOM 387 C GLU A 24 2.728 -6.384 -3.362 1.00 0.00 C ATOM 388 O GLU A 24 2.776 -5.244 -2.888 1.00 0.00 O ATOM 389 CB GLU A 24 2.825 -6.696 -5.880 1.00 0.00 C ATOM 390 CG GLU A 24 2.875 -5.359 -6.692 1.00 0.00 C ATOM 391 CD GLU A 24 3.136 -5.427 -8.198 1.00 0.00 C ATOM 392 OE1 GLU A 24 2.238 -5.531 -9.025 1.00 0.00 O ATOM 393 OE2 GLU A 24 4.349 -5.368 -8.507 1.00 0.00 O ATOM 0 H GLU A 24 0.716 -5.423 -5.715 1.00 0.00 H new ATOM 0 HA GLU A 24 1.547 -7.734 -4.481 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.843 -6.950 -5.584 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.482 -7.485 -6.549 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.925 -4.846 -6.543 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.649 -4.732 -6.250 1.00 0.00 H new ATOM 400 N LYS A 25 3.405 -7.389 -2.836 1.00 0.00 N ATOM 401 CA LYS A 25 4.009 -7.308 -1.510 1.00 0.00 C ATOM 402 C LYS A 25 5.400 -7.898 -1.484 1.00 0.00 C ATOM 403 O LYS A 25 5.742 -8.794 -2.274 1.00 0.00 O ATOM 404 CB LYS A 25 3.093 -8.045 -0.490 1.00 0.00 C ATOM 405 CG LYS A 25 1.745 -7.326 -0.231 1.00 0.00 C ATOM 406 CD LYS A 25 0.905 -7.923 0.902 1.00 0.00 C ATOM 407 CE LYS A 25 1.625 -9.152 1.472 1.00 0.00 C ATOM 408 NZ LYS A 25 0.669 -10.266 1.606 1.00 0.00 N ATOM 0 H LYS A 25 3.553 -8.280 -3.309 1.00 0.00 H new ATOM 0 HA LYS A 25 4.103 -6.256 -1.240 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.893 -9.052 -0.856 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.626 -8.149 0.455 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.946 -6.279 -0.003 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.157 -7.345 -1.149 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.751 -7.181 1.686 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.081 -8.204 0.531 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.447 -9.441 0.817 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.060 -8.914 2.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.158 -11.099 1.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.101 -9.988 2.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.274 -10.499 0.672 1.00 0.00 H new ATOM 422 N PRO A 26 6.221 -7.417 -0.573 1.00 0.00 N ATOM 423 CA PRO A 26 5.941 -6.276 0.410 1.00 0.00 C ATOM 424 C PRO A 26 5.734 -4.910 -0.211 1.00 0.00 C ATOM 425 O PRO A 26 4.907 -4.112 0.263 1.00 0.00 O ATOM 426 CB PRO A 26 7.159 -6.195 1.323 1.00 0.00 C ATOM 427 CG PRO A 26 8.270 -6.675 0.368 1.00 0.00 C ATOM 428 CD PRO A 26 7.607 -7.885 -0.308 1.00 0.00 C ATOM 0 HA PRO A 26 5.002 -6.509 0.913 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.336 -5.183 1.687 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.062 -6.836 2.199 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.549 -5.907 -0.353 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.177 -6.953 0.904 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.120 -8.162 -1.229 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.618 -8.762 0.339 1.00 0.00 H new ATOM 436 N LYS A 27 6.492 -4.581 -1.236 1.00 0.00 N ATOM 437 CA LYS A 27 6.309 -3.343 -1.989 1.00 0.00 C ATOM 438 C LYS A 27 5.646 -3.627 -3.316 1.00 0.00 C ATOM 439 O LYS A 27 5.929 -4.642 -3.974 1.00 0.00 O ATOM 440 CB LYS A 27 7.689 -2.651 -2.181 1.00 0.00 C ATOM 441 CG LYS A 27 8.622 -2.809 -0.954 1.00 0.00 C ATOM 442 CD LYS A 27 10.079 -3.138 -1.287 1.00 0.00 C ATOM 443 CE LYS A 27 10.925 -1.861 -1.188 1.00 0.00 C ATOM 444 NZ LYS A 27 11.701 -1.692 -2.430 1.00 0.00 N ATOM 0 H LYS A 27 7.257 -5.162 -1.577 1.00 0.00 H new ATOM 0 HA LYS A 27 5.655 -2.670 -1.435 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.180 -3.069 -3.060 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.533 -1.590 -2.378 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.597 -1.885 -0.376 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.225 -3.596 -0.314 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.459 -3.894 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.149 -3.557 -2.291 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.281 -0.996 -1.028 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.597 -1.922 -0.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.709 -1.586 -2.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.571 -2.527 -3.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.371 -0.844 -2.933 1.00 0.00 H new ATOM 458 N CYS A 28 4.731 -2.761 -3.714 1.00 0.00 N ATOM 459 CA CYS A 28 4.147 -2.840 -5.048 1.00 0.00 C ATOM 460 C CYS A 28 5.232 -2.774 -6.100 1.00 0.00 C ATOM 461 O CYS A 28 6.439 -2.757 -5.814 1.00 0.00 O ATOM 462 CB CYS A 28 3.104 -1.711 -5.254 1.00 0.00 C ATOM 463 SG CYS A 28 3.546 -0.104 -4.560 1.00 0.00 S ATOM 0 H CYS A 28 4.375 -1.997 -3.139 1.00 0.00 H new ATOM 0 HA CYS A 28 3.632 -3.795 -5.148 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.933 -1.590 -6.324 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.159 -2.029 -4.814 1.00 0.00 H new ATOM 468 N ALA A 29 4.819 -2.694 -7.351 1.00 0.00 N ATOM 469 CA ALA A 29 5.735 -2.419 -8.455 1.00 0.00 C ATOM 470 C ALA A 29 6.371 -1.053 -8.273 1.00 0.00 C ATOM 471 O ALA A 29 7.565 -0.831 -8.501 1.00 0.00 O ATOM 472 CB ALA A 29 4.925 -2.507 -9.758 1.00 0.00 C ATOM 0 H ALA A 29 3.847 -2.816 -7.635 1.00 0.00 H new ATOM 0 HA ALA A 29 6.549 -3.143 -8.486 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.579 -2.307 -10.607 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.500 -3.506 -9.855 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.121 -1.771 -9.737 1.00 0.00 H new ATOM 478 N LYS A 30 5.548 -0.090 -7.893 1.00 0.00 N ATOM 479 CA LYS A 30 5.961 1.282 -7.612 1.00 0.00 C ATOM 480 C LYS A 30 7.195 1.407 -6.738 1.00 0.00 C ATOM 481 O LYS A 30 8.257 1.871 -7.167 1.00 0.00 O ATOM 482 CB LYS A 30 4.785 2.017 -6.890 1.00 0.00 C ATOM 483 CG LYS A 30 4.524 3.461 -7.369 1.00 0.00 C ATOM 484 CD LYS A 30 4.978 3.805 -8.788 1.00 0.00 C ATOM 485 CE LYS A 30 6.477 4.141 -8.773 1.00 0.00 C ATOM 486 NZ LYS A 30 6.814 4.940 -9.964 1.00 0.00 N ATOM 0 H LYS A 30 4.547 -0.241 -7.767 1.00 0.00 H new ATOM 0 HA LYS A 30 6.214 1.723 -8.576 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.874 1.435 -7.028 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.992 2.037 -5.820 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.454 3.655 -7.297 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.019 4.144 -6.678 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.788 2.965 -9.457 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.407 4.652 -9.170 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.727 4.695 -7.868 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.066 3.224 -8.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.803 4.764 -10.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.189 4.671 -10.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.688 5.950 -9.751 1.00 0.00 H new ATOM 500 N CYS A 31 7.027 1.076 -5.468 1.00 0.00 N ATOM 501 CA CYS A 31 8.074 1.308 -4.473 1.00 0.00 C ATOM 502 C CYS A 31 9.329 0.557 -4.861 1.00 0.00 C ATOM 503 O CYS A 31 10.444 1.087 -4.809 1.00 0.00 O ATOM 504 CB CYS A 31 7.528 0.955 -3.072 1.00 0.00 C ATOM 505 SG CYS A 31 5.988 1.846 -2.752 1.00 0.00 S ATOM 0 H CYS A 31 6.179 0.646 -5.097 1.00 0.00 H new ATOM 0 HA CYS A 31 8.359 2.359 -4.438 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.355 -0.119 -3.002 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.267 1.209 -2.312 1.00 0.00 H new ATOM 510 N LEU A 32 9.151 -0.663 -5.329 1.00 0.00 N ATOM 511 CA LEU A 32 10.288 -1.513 -5.686 1.00 0.00 C ATOM 512 C LEU A 32 11.119 -0.851 -6.769 1.00 0.00 C ATOM 513 O LEU A 32 12.354 -0.924 -6.791 1.00 0.00 O ATOM 514 CB LEU A 32 9.792 -2.921 -6.117 1.00 0.00 C ATOM 515 CG LEU A 32 10.823 -4.078 -6.221 1.00 0.00 C ATOM 516 CD1 LEU A 32 10.172 -5.305 -6.879 1.00 0.00 C ATOM 517 CD2 LEU A 32 12.088 -3.687 -7.001 1.00 0.00 C ATOM 0 H LEU A 32 8.238 -1.093 -5.473 1.00 0.00 H new ATOM 0 HA LEU A 32 10.928 -1.642 -4.813 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.020 -3.229 -5.412 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.312 -2.818 -7.090 1.00 0.00 H new ATOM 0 HG LEU A 32 11.133 -4.314 -5.203 1.00 0.00 H new ATOM 0 HD11 LEU A 32 10.902 -6.111 -6.948 1.00 0.00 H new ATOM 0 HD12 LEU A 32 9.324 -5.633 -6.278 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.827 -5.042 -7.879 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.769 -4.537 -7.039 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.815 -3.396 -8.015 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.579 -2.851 -6.503 1.00 0.00 H new ATOM 529 N LYS A 33 10.438 -0.142 -7.650 1.00 0.00 N ATOM 530 CA LYS A 33 11.094 0.451 -8.818 1.00 0.00 C ATOM 531 C LYS A 33 11.948 1.641 -8.429 1.00 0.00 C ATOM 532 O LYS A 33 13.007 1.913 -9.008 1.00 0.00 O ATOM 533 CB LYS A 33 10.027 0.871 -9.864 1.00 0.00 C ATOM 534 CG LYS A 33 9.362 -0.324 -10.592 1.00 0.00 C ATOM 535 CD LYS A 33 10.153 -1.635 -10.561 1.00 0.00 C ATOM 536 CE LYS A 33 9.267 -2.769 -11.097 1.00 0.00 C ATOM 537 NZ LYS A 33 9.081 -2.598 -12.549 1.00 0.00 N ATOM 0 H LYS A 33 9.437 0.041 -7.587 1.00 0.00 H new ATOM 0 HA LYS A 33 11.753 -0.299 -9.256 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.254 1.457 -9.366 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.493 1.522 -10.604 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.383 -0.500 -10.146 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.194 -0.046 -11.632 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.055 -1.544 -11.166 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.473 -1.857 -9.543 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.728 -3.735 -10.889 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.301 -2.761 -10.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.644 -3.454 -12.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.464 -1.780 -12.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.004 -2.439 -13.001 1.00 0.00 H new ATOM 551 N ASN A 34 11.501 2.352 -7.415 1.00 0.00 N ATOM 552 CA ASN A 34 12.169 3.562 -6.945 1.00 0.00 C ATOM 553 C ASN A 34 12.829 3.350 -5.603 1.00 0.00 C ATOM 554 O ASN A 34 13.381 4.294 -5.007 1.00 0.00 O ATOM 555 CB ASN A 34 11.120 4.713 -6.858 1.00 0.00 C ATOM 556 CG ASN A 34 10.894 5.557 -8.118 1.00 0.00 C ATOM 557 OD1 ASN A 34 11.534 6.571 -8.351 1.00 0.00 O ATOM 558 ND2 ASN A 34 9.965 5.189 -8.957 1.00 0.00 N ATOM 0 H ASN A 34 10.662 2.112 -6.887 1.00 0.00 H new ATOM 0 HA ASN A 34 12.956 3.825 -7.652 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.164 4.277 -6.569 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.421 5.383 -6.053 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.783 5.745 -9.792 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.421 4.345 -8.778 1.00 0.00 H new ATOM 565 N ASN A 35 12.824 2.129 -5.104 1.00 0.00 N ATOM 566 CA ASN A 35 13.266 1.857 -3.736 1.00 0.00 C ATOM 567 C ASN A 35 12.581 2.785 -2.759 1.00 0.00 C ATOM 568 O ASN A 35 13.118 3.830 -2.359 1.00 0.00 O ATOM 569 CB ASN A 35 14.813 2.019 -3.657 1.00 0.00 C ATOM 570 CG ASN A 35 15.470 1.920 -2.276 1.00 0.00 C ATOM 571 OD1 ASN A 35 14.745 1.512 -1.271 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.635 2.231 -2.081 1.00 0.00 N flip ATOM 0 H ASN A 35 12.520 1.304 -5.621 1.00 0.00 H new ATOM 0 HA ASN A 35 12.997 0.836 -3.467 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.263 1.260 -4.298 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.071 2.989 -4.082 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.214 2.552 -2.857 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.029 2.170 -1.142 1.00 0.00 H new ATOM 579 N TRP A 36 11.392 2.414 -2.328 1.00 0.00 N ATOM 580 CA TRP A 36 10.575 3.222 -1.424 1.00 0.00 C ATOM 581 C TRP A 36 10.115 2.390 -0.248 1.00 0.00 C ATOM 582 O TRP A 36 10.266 1.157 -0.222 1.00 0.00 O ATOM 583 CB TRP A 36 9.347 3.758 -2.210 1.00 0.00 C ATOM 584 CG TRP A 36 9.647 4.889 -3.201 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.766 5.745 -3.150 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.913 5.287 -4.297 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.739 6.693 -4.191 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.579 6.389 -4.888 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.727 4.764 -4.875 1.00 0.00 C ATOM 590 CZ2 TRP A 36 9.038 7.008 -6.036 1.00 0.00 C ATOM 591 CZ3 TRP A 36 7.241 5.361 -6.039 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.874 6.479 -6.601 1.00 0.00 C ATOM 0 H TRP A 36 10.954 1.532 -2.595 1.00 0.00 H new ATOM 0 HA TRP A 36 11.165 4.056 -1.043 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.895 2.929 -2.755 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.604 4.111 -1.495 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.546 5.682 -2.406 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.415 7.431 -4.387 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.214 3.926 -4.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.515 7.875 -6.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.361 4.955 -6.516 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.456 6.939 -7.484 1.00 0.00 H new ATOM 603 N GLU A 37 9.517 3.035 0.734 1.00 0.00 N ATOM 604 CA GLU A 37 9.106 2.362 1.963 1.00 0.00 C ATOM 605 C GLU A 37 7.624 2.065 1.937 1.00 0.00 C ATOM 606 O GLU A 37 6.838 2.618 2.715 1.00 0.00 O ATOM 607 CB GLU A 37 9.489 3.265 3.168 1.00 0.00 C ATOM 608 CG GLU A 37 9.748 2.560 4.541 1.00 0.00 C ATOM 609 CD GLU A 37 11.193 2.258 4.945 1.00 0.00 C ATOM 610 OE1 GLU A 37 11.778 3.225 5.486 1.00 0.00 O ATOM 611 OE2 GLU A 37 11.724 1.171 4.757 1.00 0.00 O ATOM 0 H GLU A 37 9.301 4.032 0.709 1.00 0.00 H new ATOM 0 HA GLU A 37 9.618 1.405 2.057 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.387 3.821 2.900 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.692 3.995 3.309 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.309 3.182 5.321 1.00 0.00 H new ATOM 0 HG3 GLU A 37 9.201 1.617 4.538 1.00 0.00 H new ATOM 618 N CYS A 38 7.224 1.217 1.009 1.00 0.00 N ATOM 619 CA CYS A 38 5.858 0.709 0.935 1.00 0.00 C ATOM 620 C CYS A 38 5.340 0.297 2.294 1.00 0.00 C ATOM 621 O CYS A 38 5.523 -0.839 2.751 1.00 0.00 O ATOM 622 CB CYS A 38 5.814 -0.465 -0.064 1.00 0.00 C ATOM 623 SG CYS A 38 4.094 -0.859 -0.475 1.00 0.00 S ATOM 0 H CYS A 38 7.838 0.856 0.279 1.00 0.00 H new ATOM 0 HA CYS A 38 5.202 1.506 0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.363 -0.205 -0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.304 -1.339 0.366 1.00 0.00 H new ATOM 628 N ARG A 39 4.654 1.211 2.950 1.00 0.00 N ATOM 629 CA ARG A 39 4.099 0.976 4.279 1.00 0.00 C ATOM 630 C ARG A 39 2.606 0.756 4.255 1.00 0.00 C ATOM 631 O ARG A 39 1.797 1.692 4.241 1.00 0.00 O ATOM 632 CB ARG A 39 4.464 2.190 5.182 1.00 0.00 C ATOM 633 CG ARG A 39 4.354 1.926 6.706 1.00 0.00 C ATOM 634 CD ARG A 39 5.668 2.190 7.452 1.00 0.00 C ATOM 635 NE ARG A 39 6.240 3.472 6.969 1.00 0.00 N ATOM 636 CZ ARG A 39 5.896 4.680 7.394 1.00 0.00 C ATOM 637 NH1 ARG A 39 4.994 4.909 8.301 1.00 0.00 N ATOM 638 NH2 ARG A 39 6.500 5.688 6.871 1.00 0.00 N ATOM 0 H ARG A 39 4.462 2.142 2.580 1.00 0.00 H new ATOM 0 HA ARG A 39 4.531 0.058 4.679 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.484 2.500 4.954 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.812 3.025 4.925 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.571 2.559 7.124 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.050 0.892 6.870 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.490 2.237 8.526 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.370 1.374 7.280 1.00 0.00 H new ATOM 0 HE ARG A 39 6.960 3.419 6.248 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.498 4.130 8.735 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.782 5.867 8.578 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.214 5.541 6.157 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.265 6.635 7.170 1.00 0.00 H new ATOM 652 N TYR A 40 2.204 -0.503 4.329 1.00 0.00 N ATOM 653 CA TYR A 40 0.798 -0.858 4.521 1.00 0.00 C ATOM 654 C TYR A 40 0.550 -1.162 5.991 1.00 0.00 C ATOM 655 O TYR A 40 1.204 -2.038 6.571 1.00 0.00 O ATOM 656 CB TYR A 40 0.356 -2.110 3.708 1.00 0.00 C ATOM 657 CG TYR A 40 0.743 -2.216 2.226 1.00 0.00 C ATOM 658 CD1 TYR A 40 -0.077 -1.697 1.216 1.00 0.00 C ATOM 659 CD2 TYR A 40 1.736 -3.148 1.883 1.00 0.00 C ATOM 660 CE1 TYR A 40 0.086 -2.105 -0.108 1.00 0.00 C ATOM 661 CE2 TYR A 40 1.895 -3.554 0.554 1.00 0.00 C ATOM 662 CZ TYR A 40 1.090 -3.021 -0.448 1.00 0.00 C ATOM 663 OH TYR A 40 1.263 -3.391 -1.748 1.00 0.00 O ATOM 0 H TYR A 40 2.832 -1.304 4.259 1.00 0.00 H new ATOM 0 HA TYR A 40 0.220 -0.003 4.170 1.00 0.00 H new ATOM 0 HB2 TYR A 40 0.756 -2.988 4.215 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.730 -2.174 3.769 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.841 -0.975 1.464 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.380 -3.553 2.649 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.565 -1.713 -0.875 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.648 -4.287 0.304 1.00 0.00 H new ATOM 0 HH TYR A 40 1.917 -4.119 -1.797 1.00 0.00 H new ATOM 673 N SER A 41 -0.364 -0.440 6.607 1.00 0.00 N ATOM 674 CA SER A 41 -0.599 -0.524 8.047 1.00 0.00 C ATOM 675 C SER A 41 0.707 -0.554 8.815 1.00 0.00 C ATOM 676 O SER A 41 1.223 -1.591 9.232 1.00 0.00 O ATOM 677 CB SER A 41 -1.529 -1.720 8.378 1.00 0.00 C ATOM 678 OG SER A 41 -0.891 -2.977 8.612 1.00 0.00 O ATOM 0 H SER A 41 -0.970 0.226 6.128 1.00 0.00 H new ATOM 0 HA SER A 41 -1.119 0.377 8.373 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.113 -1.464 9.262 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.233 -1.843 7.555 1.00 0.00 H new ATOM 0 HG SER A 41 -0.031 -2.829 9.059 1.00 0.00 H new ATOM 684 N PRO A 42 1.279 0.625 9.010 1.00 0.00 N ATOM 685 CA PRO A 42 2.575 0.894 9.777 1.00 0.00 C ATOM 686 C PRO A 42 2.577 0.404 11.210 1.00 0.00 C ATOM 687 O PRO A 42 3.126 -0.656 11.536 1.00 0.00 O ATOM 688 CB PRO A 42 2.769 2.405 9.794 1.00 0.00 C ATOM 689 CG PRO A 42 2.020 2.844 8.527 1.00 0.00 C ATOM 690 CD PRO A 42 0.782 1.937 8.515 1.00 0.00 C ATOM 0 HA PRO A 42 3.372 0.348 9.271 1.00 0.00 H new ATOM 0 HB2 PRO A 42 2.350 2.859 10.692 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.823 2.680 9.760 1.00 0.00 H new ATOM 0 HG2 PRO A 42 1.746 3.898 8.567 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.628 2.707 7.633 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.006 2.331 9.157 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.363 1.850 7.513 1.00 0.00 H new ATOM 698 N LYS A 43 1.948 1.164 12.086 1.00 0.00 N ATOM 699 CA LYS A 43 1.999 0.917 13.524 1.00 0.00 C ATOM 700 C LYS A 43 3.417 0.663 13.979 1.00 0.00 C ATOM 701 O LYS A 43 4.421 0.959 13.260 1.00 0.00 O ATOM 702 CB LYS A 43 1.055 -0.269 13.880 1.00 0.00 C ATOM 703 CG LYS A 43 1.708 -1.673 13.816 1.00 0.00 C ATOM 704 CD LYS A 43 1.318 -2.505 12.590 1.00 0.00 C ATOM 705 CE LYS A 43 0.550 -3.752 13.050 1.00 0.00 C ATOM 706 NZ LYS A 43 -0.898 -3.488 12.984 1.00 0.00 N ATOM 707 OXT LYS A 43 3.545 0.135 15.128 1.00 0.00 O ATOM 0 H LYS A 43 1.385 1.973 11.825 1.00 0.00 H new ATOM 0 HA LYS A 43 1.652 1.804 14.055 1.00 0.00 H new ATOM 0 HB2 LYS A 43 0.665 -0.113 14.886 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.203 -0.251 13.201 1.00 0.00 H new ATOM 0 HG2 LYS A 43 2.792 -1.556 13.829 1.00 0.00 H new ATOM 0 HG3 LYS A 43 1.437 -2.226 14.715 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.701 -1.912 11.914 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.210 -2.797 12.035 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.805 -4.603 12.418 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.837 -4.014 14.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.419 -4.332 13.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.134 -2.687 13.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.165 -3.258 12.005 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.469 0.780 -3.627 1.00 0.00 CD HETATM 723 CD CD A 45 3.828 0.742 -2.309 1.00 0.00 CD