USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 485 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 17 TYR OH : rot 180:sc= 0.181 USER MOD Set 1.2: A 51 LYS NZ :NH3+ -109:sc= -0.206 (180deg=-0.216) 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+ -167:sc= -0.0261 (180deg=-0.286) USER MOD Single : A 4 GLN : amide:sc= -1.86! C(o=-1.9!,f=-3.9!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc=-0.00926 X(o=-0.0093,f=-0.01) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.114 K(o=-0.11,f=-0.74) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -1.22 K(o=-1.2,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.789 K(o=-0.79,f=-0.0064) USER MOD Single : A 29 CYS SG : rot 89:sc= 0.186 USER MOD Single : A 31 TYR OH : rot 165:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 33 GLN : amide:sc= -1.47! K(o=-1.5!,f=-0.02) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 30:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.663 K(o=-0.66,f=-2.3!) USER MOD Single : A 53 SER OG : rot -86:sc= 1.21 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -172:sc= -0.0177 (180deg=-0.132) USER MOD Single : A 60 HIS : no HD1:sc= -0.0988 X(o=-0.099,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.460 -8.192 14.754 1.00 0.00 N ATOM 2 CA MET A 1 16.680 -8.586 13.344 1.00 0.00 C ATOM 3 C MET A 1 17.514 -7.535 12.622 1.00 0.00 C ATOM 4 O MET A 1 17.069 -6.402 12.435 1.00 0.00 O ATOM 5 CB MET A 1 15.336 -8.764 12.633 1.00 0.00 C ATOM 6 CG MET A 1 15.459 -9.117 11.161 1.00 0.00 C ATOM 7 SD MET A 1 16.357 -10.656 10.878 1.00 0.00 S ATOM 8 CE MET A 1 16.235 -10.778 9.095 1.00 0.00 C ATOM 0 H1 MET A 1 15.890 -8.918 15.233 1.00 0.00 H new ATOM 0 H2 MET A 1 17.377 -8.099 15.236 1.00 0.00 H new ATOM 0 H3 MET A 1 15.958 -7.282 14.786 1.00 0.00 H new ATOM 0 HA MET A 1 17.220 -9.533 13.328 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.770 -9.547 13.138 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.761 -7.843 12.729 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.462 -9.200 10.728 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.967 -8.305 10.640 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.743 -11.681 8.756 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.185 -10.821 8.804 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.702 -9.906 8.638 1.00 0.00 H new ATOM 20 N LYS A 2 18.730 -7.908 12.234 1.00 0.00 N ATOM 21 CA LYS A 2 19.601 -7.014 11.484 1.00 0.00 C ATOM 22 C LYS A 2 19.088 -6.865 10.053 1.00 0.00 C ATOM 23 O LYS A 2 18.518 -7.804 9.493 1.00 0.00 O ATOM 24 CB LYS A 2 21.050 -7.522 11.508 1.00 0.00 C ATOM 25 CG LYS A 2 21.220 -8.948 11.014 1.00 0.00 C ATOM 26 CD LYS A 2 22.636 -9.446 11.260 1.00 0.00 C ATOM 27 CE LYS A 2 22.828 -10.884 10.797 1.00 0.00 C ATOM 28 NZ LYS A 2 21.877 -11.816 11.460 1.00 0.00 N ATOM 0 H LYS A 2 19.133 -8.825 12.428 1.00 0.00 H new ATOM 0 HA LYS A 2 19.590 -6.031 11.955 1.00 0.00 H new ATOM 0 HB2 LYS A 2 21.664 -6.862 10.896 1.00 0.00 H new ATOM 0 HB3 LYS A 2 21.429 -7.455 12.528 1.00 0.00 H new ATOM 0 HG2 LYS A 2 20.508 -9.599 11.521 1.00 0.00 H new ATOM 0 HG3 LYS A 2 20.994 -8.997 9.949 1.00 0.00 H new ATOM 0 HD2 LYS A 2 23.342 -8.801 10.738 1.00 0.00 H new ATOM 0 HD3 LYS A 2 22.865 -9.375 12.323 1.00 0.00 H new ATOM 0 HE2 LYS A 2 22.694 -10.938 9.717 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.850 -11.199 11.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 22.178 -12.797 11.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 21.864 -11.629 12.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 20.923 -11.675 11.070 1.00 0.00 H new ATOM 42 N ARG A 3 19.297 -5.683 9.480 1.00 0.00 N ATOM 43 CA ARG A 3 18.688 -5.309 8.205 1.00 0.00 C ATOM 44 C ARG A 3 17.170 -5.365 8.324 1.00 0.00 C ATOM 45 O ARG A 3 16.492 -6.111 7.616 1.00 0.00 O ATOM 46 CB ARG A 3 19.183 -6.186 7.048 1.00 0.00 C ATOM 47 CG ARG A 3 20.646 -5.955 6.698 1.00 0.00 C ATOM 48 CD ARG A 3 21.062 -6.756 5.474 1.00 0.00 C ATOM 49 NE ARG A 3 20.938 -8.194 5.699 1.00 0.00 N ATOM 50 CZ ARG A 3 20.980 -9.113 4.734 1.00 0.00 C ATOM 51 NH1 ARG A 3 21.178 -8.756 3.469 1.00 0.00 N ATOM 52 NH2 ARG A 3 20.839 -10.395 5.045 1.00 0.00 N ATOM 0 H ARG A 3 19.891 -4.959 9.884 1.00 0.00 H new ATOM 0 HA ARG A 3 18.991 -4.288 7.973 1.00 0.00 H new ATOM 0 HB2 ARG A 3 19.041 -7.234 7.310 1.00 0.00 H new ATOM 0 HB3 ARG A 3 18.571 -5.992 6.167 1.00 0.00 H new ATOM 0 HG2 ARG A 3 20.813 -4.894 6.513 1.00 0.00 H new ATOM 0 HG3 ARG A 3 21.272 -6.234 7.546 1.00 0.00 H new ATOM 0 HD2 ARG A 3 20.445 -6.467 4.623 1.00 0.00 H new ATOM 0 HD3 ARG A 3 22.093 -6.516 5.216 1.00 0.00 H new ATOM 0 HE ARG A 3 20.811 -8.517 6.658 1.00 0.00 H new ATOM 0 HH11 ARG A 3 21.299 -7.772 3.230 1.00 0.00 H new ATOM 0 HH12 ARG A 3 21.209 -9.466 2.737 1.00 0.00 H new ATOM 0 HH21 ARG A 3 20.700 -10.672 6.017 1.00 0.00 H new ATOM 0 HH22 ARG A 3 20.870 -11.104 4.312 1.00 0.00 H new ATOM 66 N GLN A 4 16.646 -4.542 9.227 1.00 0.00 N ATOM 67 CA GLN A 4 15.225 -4.534 9.557 1.00 0.00 C ATOM 68 C GLN A 4 14.424 -3.728 8.540 1.00 0.00 C ATOM 69 O GLN A 4 13.366 -3.182 8.854 1.00 0.00 O ATOM 70 CB GLN A 4 14.999 -3.973 10.969 1.00 0.00 C ATOM 71 CG GLN A 4 15.418 -2.516 11.172 1.00 0.00 C ATOM 72 CD GLN A 4 16.917 -2.303 11.093 1.00 0.00 C ATOM 73 OE1 GLN A 4 17.463 -2.004 10.029 1.00 0.00 O ATOM 74 NE2 GLN A 4 17.592 -2.482 12.210 1.00 0.00 N ATOM 0 H GLN A 4 17.195 -3.861 9.751 1.00 0.00 H new ATOM 0 HA GLN A 4 14.875 -5.566 9.527 1.00 0.00 H new ATOM 0 HB2 GLN A 4 13.941 -4.066 11.213 1.00 0.00 H new ATOM 0 HB3 GLN A 4 15.546 -4.593 11.679 1.00 0.00 H new ATOM 0 HG2 GLN A 4 14.931 -1.897 10.418 1.00 0.00 H new ATOM 0 HG3 GLN A 4 15.061 -2.175 12.144 1.00 0.00 H new ATOM 0 HE21 GLN A 4 17.100 -2.729 13.069 1.00 0.00 H new ATOM 0 HE22 GLN A 4 18.606 -2.374 12.216 1.00 0.00 H new ATOM 83 N LYS A 5 14.924 -3.679 7.319 1.00 0.00 N ATOM 84 CA LYS A 5 14.233 -3.009 6.231 1.00 0.00 C ATOM 85 C LYS A 5 12.896 -3.684 5.978 1.00 0.00 C ATOM 86 O LYS A 5 11.877 -3.023 5.774 1.00 0.00 O ATOM 87 CB LYS A 5 15.080 -3.067 4.964 1.00 0.00 C ATOM 88 CG LYS A 5 16.479 -2.504 5.147 1.00 0.00 C ATOM 89 CD LYS A 5 17.347 -2.775 3.925 1.00 0.00 C ATOM 90 CE LYS A 5 16.763 -2.149 2.668 1.00 0.00 C ATOM 91 NZ LYS A 5 17.538 -2.511 1.455 1.00 0.00 N ATOM 0 H LYS A 5 15.815 -4.099 7.054 1.00 0.00 H new ATOM 0 HA LYS A 5 14.066 -1.967 6.505 1.00 0.00 H new ATOM 0 HB2 LYS A 5 15.154 -4.103 4.632 1.00 0.00 H new ATOM 0 HB3 LYS A 5 14.575 -2.514 4.172 1.00 0.00 H new ATOM 0 HG2 LYS A 5 16.421 -1.430 5.324 1.00 0.00 H new ATOM 0 HG3 LYS A 5 16.940 -2.948 6.029 1.00 0.00 H new ATOM 0 HD2 LYS A 5 18.349 -2.381 4.096 1.00 0.00 H new ATOM 0 HD3 LYS A 5 17.448 -3.851 3.782 1.00 0.00 H new ATOM 0 HE2 LYS A 5 15.729 -2.473 2.548 1.00 0.00 H new ATOM 0 HE3 LYS A 5 16.746 -1.065 2.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 17.106 -2.064 0.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 18.518 -2.179 1.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 17.533 -3.544 1.335 1.00 0.00 H new ATOM 105 N ARG A 6 12.908 -5.013 6.027 1.00 0.00 N ATOM 106 CA ARG A 6 11.717 -5.804 5.755 1.00 0.00 C ATOM 107 C ARG A 6 10.637 -5.529 6.793 1.00 0.00 C ATOM 108 O ARG A 6 9.455 -5.668 6.515 1.00 0.00 O ATOM 109 CB ARG A 6 12.053 -7.296 5.748 1.00 0.00 C ATOM 110 CG ARG A 6 10.976 -8.157 5.110 1.00 0.00 C ATOM 111 CD ARG A 6 10.817 -7.824 3.638 1.00 0.00 C ATOM 112 NE ARG A 6 9.996 -8.801 2.930 1.00 0.00 N ATOM 113 CZ ARG A 6 10.422 -9.478 1.865 1.00 0.00 C ATOM 114 NH1 ARG A 6 11.660 -9.296 1.414 1.00 0.00 N ATOM 115 NH2 ARG A 6 9.618 -10.334 1.254 1.00 0.00 N ATOM 0 H ARG A 6 13.735 -5.565 6.254 1.00 0.00 H new ATOM 0 HA ARG A 6 11.343 -5.518 4.772 1.00 0.00 H new ATOM 0 HB2 ARG A 6 12.991 -7.447 5.214 1.00 0.00 H new ATOM 0 HB3 ARG A 6 12.213 -7.629 6.773 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.233 -9.210 5.223 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.028 -8.003 5.626 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.367 -6.836 3.539 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.801 -7.775 3.172 1.00 0.00 H new ATOM 0 HE ARG A 6 9.049 -8.974 3.267 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.282 -8.638 1.884 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.987 -9.814 0.598 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.669 -10.477 1.599 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.948 -10.851 0.439 1.00 0.00 H new ATOM 129 N ASP A 7 11.059 -5.133 7.987 1.00 0.00 N ATOM 130 CA ASP A 7 10.130 -4.789 9.058 1.00 0.00 C ATOM 131 C ASP A 7 9.154 -3.722 8.598 1.00 0.00 C ATOM 132 O ASP A 7 7.943 -3.937 8.553 1.00 0.00 O ATOM 133 CB ASP A 7 10.899 -4.266 10.272 1.00 0.00 C ATOM 134 CG ASP A 7 9.995 -3.669 11.331 1.00 0.00 C ATOM 135 OD1 ASP A 7 9.533 -4.417 12.216 1.00 0.00 O ATOM 136 OD2 ASP A 7 9.752 -2.446 11.286 1.00 0.00 O ATOM 0 H ASP A 7 12.043 -5.042 8.240 1.00 0.00 H new ATOM 0 HA ASP A 7 9.578 -5.689 9.329 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.474 -5.082 10.710 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.614 -3.511 9.945 1.00 0.00 H new ATOM 141 N ARG A 8 9.703 -2.581 8.226 1.00 0.00 N ATOM 142 CA ARG A 8 8.901 -1.425 7.884 1.00 0.00 C ATOM 143 C ARG A 8 8.320 -1.576 6.484 1.00 0.00 C ATOM 144 O ARG A 8 7.328 -0.944 6.150 1.00 0.00 O ATOM 145 CB ARG A 8 9.747 -0.152 7.990 1.00 0.00 C ATOM 146 CG ARG A 8 10.725 0.044 6.838 1.00 0.00 C ATOM 147 CD ARG A 8 11.660 1.219 7.078 1.00 0.00 C ATOM 148 NE ARG A 8 10.934 2.456 7.370 1.00 0.00 N ATOM 149 CZ ARG A 8 11.353 3.668 7.009 1.00 0.00 C ATOM 150 NH1 ARG A 8 12.464 3.806 6.301 1.00 0.00 N ATOM 151 NH2 ARG A 8 10.656 4.740 7.355 1.00 0.00 N ATOM 0 H ARG A 8 10.709 -2.431 8.153 1.00 0.00 H new ATOM 0 HA ARG A 8 8.071 -1.349 8.587 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.082 0.710 8.038 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.305 -0.177 8.926 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.312 -0.864 6.702 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.169 0.206 5.914 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.326 0.987 7.909 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.287 1.367 6.199 1.00 0.00 H new ATOM 0 HE ARG A 8 10.054 2.386 7.881 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.002 2.983 6.030 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.782 4.736 6.026 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.799 4.637 7.898 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.977 5.668 7.079 1.00 0.00 H new ATOM 165 N LEU A 9 8.934 -2.433 5.678 1.00 0.00 N ATOM 166 CA LEU A 9 8.477 -2.665 4.313 1.00 0.00 C ATOM 167 C LEU A 9 7.321 -3.654 4.261 1.00 0.00 C ATOM 168 O LEU A 9 6.326 -3.409 3.585 1.00 0.00 O ATOM 169 CB LEU A 9 9.635 -3.153 3.446 1.00 0.00 C ATOM 170 CG LEU A 9 10.555 -2.043 2.943 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.706 -2.624 2.136 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.760 -1.050 2.112 1.00 0.00 C ATOM 0 H LEU A 9 9.752 -2.980 5.947 1.00 0.00 H new ATOM 0 HA LEU A 9 8.111 -1.716 3.922 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.226 -3.867 4.019 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.230 -3.690 2.588 1.00 0.00 H new ATOM 0 HG LEU A 9 10.978 -1.521 3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.350 -1.817 1.787 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.284 -3.303 2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.311 -3.169 1.279 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.422 -0.261 1.756 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.316 -1.563 1.259 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.971 -0.613 2.724 1.00 0.00 H new ATOM 184 N GLU A 10 7.447 -4.761 4.977 1.00 0.00 N ATOM 185 CA GLU A 10 6.383 -5.759 5.026 1.00 0.00 C ATOM 186 C GLU A 10 5.167 -5.164 5.725 1.00 0.00 C ATOM 187 O GLU A 10 4.018 -5.487 5.418 1.00 0.00 O ATOM 188 CB GLU A 10 6.864 -7.004 5.773 1.00 0.00 C ATOM 189 CG GLU A 10 6.034 -8.242 5.500 1.00 0.00 C ATOM 190 CD GLU A 10 6.110 -8.669 4.048 1.00 0.00 C ATOM 191 OE1 GLU A 10 7.210 -9.053 3.591 1.00 0.00 O ATOM 192 OE2 GLU A 10 5.068 -8.631 3.359 1.00 0.00 O ATOM 0 H GLU A 10 8.271 -4.993 5.531 1.00 0.00 H new ATOM 0 HA GLU A 10 6.110 -6.048 4.011 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.899 -7.204 5.497 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.853 -6.800 6.844 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.379 -9.057 6.136 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.995 -8.048 5.767 1.00 0.00 H new ATOM 199 N ARG A 11 5.446 -4.264 6.652 1.00 0.00 N ATOM 200 CA ARG A 11 4.413 -3.563 7.390 1.00 0.00 C ATOM 201 C ARG A 11 3.818 -2.462 6.525 1.00 0.00 C ATOM 202 O ARG A 11 2.623 -2.194 6.591 1.00 0.00 O ATOM 203 CB ARG A 11 4.998 -3.007 8.692 1.00 0.00 C ATOM 204 CG ARG A 11 4.069 -2.087 9.464 1.00 0.00 C ATOM 205 CD ARG A 11 4.411 -2.075 10.947 1.00 0.00 C ATOM 206 NE ARG A 11 5.844 -1.902 11.198 1.00 0.00 N ATOM 207 CZ ARG A 11 6.341 -1.429 12.343 1.00 0.00 C ATOM 208 NH1 ARG A 11 5.524 -0.997 13.295 1.00 0.00 N ATOM 209 NH2 ARG A 11 7.655 -1.375 12.531 1.00 0.00 N ATOM 0 H ARG A 11 6.396 -4.000 6.913 1.00 0.00 H new ATOM 0 HA ARG A 11 3.610 -4.252 7.650 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.277 -3.842 9.335 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.914 -2.464 8.460 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.140 -1.076 9.064 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.037 -2.412 9.329 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.862 -1.270 11.435 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.078 -3.009 11.400 1.00 0.00 H new ATOM 0 HE ARG A 11 6.497 -2.157 10.457 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.514 -1.026 13.153 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.906 -0.636 14.169 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.289 -1.696 11.799 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.030 -1.013 13.408 1.00 0.00 H new ATOM 223 N ALA A 12 4.657 -1.845 5.697 1.00 0.00 N ATOM 224 CA ALA A 12 4.191 -0.872 4.715 1.00 0.00 C ATOM 225 C ALA A 12 3.310 -1.549 3.683 1.00 0.00 C ATOM 226 O ALA A 12 2.420 -0.931 3.115 1.00 0.00 O ATOM 227 CB ALA A 12 5.360 -0.190 4.022 1.00 0.00 C ATOM 0 H ALA A 12 5.665 -2.003 5.687 1.00 0.00 H new ATOM 0 HA ALA A 12 3.613 -0.114 5.243 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.983 0.530 3.296 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.970 0.327 4.762 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.966 -0.938 3.511 1.00 0.00 H new ATOM 233 N GLN A 13 3.565 -2.825 3.447 1.00 0.00 N ATOM 234 CA GLN A 13 2.773 -3.590 2.495 1.00 0.00 C ATOM 235 C GLN A 13 1.360 -3.768 3.047 1.00 0.00 C ATOM 236 O GLN A 13 0.370 -3.560 2.346 1.00 0.00 O ATOM 237 CB GLN A 13 3.448 -4.940 2.219 1.00 0.00 C ATOM 238 CG GLN A 13 2.959 -5.646 0.959 1.00 0.00 C ATOM 239 CD GLN A 13 1.772 -6.555 1.200 1.00 0.00 C ATOM 240 OE1 GLN A 13 0.618 -6.145 1.089 1.00 0.00 O ATOM 241 NE2 GLN A 13 2.053 -7.802 1.526 1.00 0.00 N ATOM 0 H GLN A 13 4.311 -3.353 3.899 1.00 0.00 H new ATOM 0 HA GLN A 13 2.706 -3.056 1.547 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.524 -4.784 2.139 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.284 -5.595 3.074 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.689 -4.898 0.214 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.777 -6.232 0.540 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.025 -8.101 1.607 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.299 -8.467 1.697 1.00 0.00 H new ATOM 250 N SER A 14 1.278 -4.120 4.324 1.00 0.00 N ATOM 251 CA SER A 14 -0.001 -4.221 5.010 1.00 0.00 C ATOM 252 C SER A 14 -0.644 -2.839 5.134 1.00 0.00 C ATOM 253 O SER A 14 -1.840 -2.671 4.871 1.00 0.00 O ATOM 254 CB SER A 14 0.198 -4.849 6.395 1.00 0.00 C ATOM 255 OG SER A 14 -1.031 -4.969 7.089 1.00 0.00 O ATOM 0 H SER A 14 2.086 -4.341 4.906 1.00 0.00 H new ATOM 0 HA SER A 14 -0.667 -4.859 4.430 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.655 -5.833 6.288 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.888 -4.239 6.977 1.00 0.00 H new ATOM 0 HG SER A 14 -0.873 -5.374 7.967 1.00 0.00 H new ATOM 261 N GLN A 15 0.161 -1.855 5.522 1.00 0.00 N ATOM 262 CA GLN A 15 -0.308 -0.483 5.661 1.00 0.00 C ATOM 263 C GLN A 15 -0.845 0.042 4.335 1.00 0.00 C ATOM 264 O GLN A 15 -1.886 0.690 4.299 1.00 0.00 O ATOM 265 CB GLN A 15 0.820 0.421 6.164 1.00 0.00 C ATOM 266 CG GLN A 15 0.394 1.862 6.403 1.00 0.00 C ATOM 267 CD GLN A 15 -0.771 1.986 7.371 1.00 0.00 C ATOM 268 OE1 GLN A 15 -0.934 1.172 8.281 1.00 0.00 O ATOM 269 NE2 GLN A 15 -1.596 3.002 7.171 1.00 0.00 N ATOM 0 H GLN A 15 1.147 -1.985 5.747 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.118 -0.475 6.391 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.215 0.010 7.093 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.634 0.408 5.439 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.242 2.426 6.791 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.118 2.316 5.451 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.426 3.654 6.406 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.402 3.132 7.782 1.00 0.00 H new ATOM 278 N GLY A 16 -0.129 -0.248 3.254 1.00 0.00 N ATOM 279 CA GLY A 16 -0.553 0.178 1.933 1.00 0.00 C ATOM 280 C GLY A 16 -1.874 -0.438 1.534 1.00 0.00 C ATOM 281 O GLY A 16 -2.740 0.243 0.987 1.00 0.00 O ATOM 0 H GLY A 16 0.744 -0.775 3.270 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.639 1.264 1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.209 -0.095 1.203 1.00 0.00 H new ATOM 285 N TYR A 17 -2.036 -1.726 1.819 1.00 0.00 N ATOM 286 CA TYR A 17 -3.285 -2.418 1.532 1.00 0.00 C ATOM 287 C TYR A 17 -4.434 -1.722 2.254 1.00 0.00 C ATOM 288 O TYR A 17 -5.451 -1.384 1.649 1.00 0.00 O ATOM 289 CB TYR A 17 -3.198 -3.883 1.968 1.00 0.00 C ATOM 290 CG TYR A 17 -4.260 -4.766 1.355 1.00 0.00 C ATOM 291 CD1 TYR A 17 -5.530 -4.865 1.915 1.00 0.00 C ATOM 292 CD2 TYR A 17 -3.991 -5.499 0.205 1.00 0.00 C ATOM 293 CE1 TYR A 17 -6.495 -5.669 1.347 1.00 0.00 C ATOM 294 CE2 TYR A 17 -4.954 -6.304 -0.368 1.00 0.00 C ATOM 295 CZ TYR A 17 -6.204 -6.385 0.208 1.00 0.00 C ATOM 296 OH TYR A 17 -7.170 -7.179 -0.361 1.00 0.00 O ATOM 0 H TYR A 17 -1.318 -2.310 2.248 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.466 -2.389 0.458 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.216 -4.274 1.702 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.278 -3.935 3.054 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -5.763 -4.304 2.808 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -3.012 -5.437 -0.247 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.476 -5.737 1.794 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -4.730 -6.867 -1.262 1.00 0.00 H new ATOM 0 HH TYR A 17 -6.806 -7.616 -1.159 1.00 0.00 H new ATOM 306 N LYS A 18 -4.251 -1.491 3.549 1.00 0.00 N ATOM 307 CA LYS A 18 -5.233 -0.773 4.352 1.00 0.00 C ATOM 308 C LYS A 18 -5.399 0.657 3.843 1.00 0.00 C ATOM 309 O LYS A 18 -6.495 1.212 3.867 1.00 0.00 O ATOM 310 CB LYS A 18 -4.802 -0.760 5.823 1.00 0.00 C ATOM 311 CG LYS A 18 -5.702 0.074 6.722 1.00 0.00 C ATOM 312 CD LYS A 18 -5.147 0.160 8.135 1.00 0.00 C ATOM 313 CE LYS A 18 -5.991 1.070 9.013 1.00 0.00 C ATOM 314 NZ LYS A 18 -5.435 1.174 10.386 1.00 0.00 N ATOM 0 H LYS A 18 -3.426 -1.793 4.068 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.191 -1.285 4.267 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.783 -1.784 6.195 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.784 -0.377 5.890 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.804 1.077 6.308 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.700 -0.364 6.747 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.110 -0.837 8.573 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.123 0.532 8.102 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.044 2.062 8.565 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.011 0.687 9.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.036 1.802 10.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.408 0.230 10.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.471 1.563 10.342 1.00 0.00 H new ATOM 328 N ALA A 19 -4.307 1.242 3.374 1.00 0.00 N ATOM 329 CA ALA A 19 -4.324 2.598 2.845 1.00 0.00 C ATOM 330 C ALA A 19 -5.153 2.678 1.570 1.00 0.00 C ATOM 331 O ALA A 19 -5.610 3.745 1.181 1.00 0.00 O ATOM 332 CB ALA A 19 -2.911 3.091 2.594 1.00 0.00 C ATOM 0 H ALA A 19 -3.391 0.795 3.349 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.789 3.244 3.590 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.945 4.106 2.199 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.352 3.084 3.530 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.420 2.437 1.873 1.00 0.00 H new ATOM 338 N GLY A 20 -5.347 1.546 0.923 1.00 0.00 N ATOM 339 CA GLY A 20 -6.226 1.502 -0.221 1.00 0.00 C ATOM 340 C GLY A 20 -7.666 1.748 0.174 1.00 0.00 C ATOM 341 O GLY A 20 -8.391 2.485 -0.497 1.00 0.00 O ATOM 0 H GLY A 20 -4.912 0.656 1.168 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.915 2.251 -0.949 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.142 0.530 -0.708 1.00 0.00 H new ATOM 345 N LEU A 21 -8.068 1.146 1.284 1.00 0.00 N ATOM 346 CA LEU A 21 -9.428 1.284 1.782 1.00 0.00 C ATOM 347 C LEU A 21 -9.562 2.549 2.622 1.00 0.00 C ATOM 348 O LEU A 21 -10.484 3.341 2.430 1.00 0.00 O ATOM 349 CB LEU A 21 -9.838 0.067 2.631 1.00 0.00 C ATOM 350 CG LEU A 21 -9.854 -1.296 1.918 1.00 0.00 C ATOM 351 CD1 LEU A 21 -10.435 -1.183 0.520 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.464 -1.903 1.869 1.00 0.00 C ATOM 0 H LEU A 21 -7.468 0.555 1.859 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.088 1.347 0.917 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.158 -0.001 3.480 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.834 0.252 3.034 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.497 -1.959 2.497 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.432 -2.164 0.044 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.458 -0.812 0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.833 -0.492 -0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.505 -2.866 1.360 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.794 -1.235 1.328 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.093 -2.045 2.884 1.00 0.00 H new ATOM 364 N ASN A 22 -8.626 2.734 3.545 1.00 0.00 N ATOM 365 CA ASN A 22 -8.696 3.815 4.520 1.00 0.00 C ATOM 366 C ASN A 22 -7.825 5.005 4.142 1.00 0.00 C ATOM 367 O ASN A 22 -8.224 6.154 4.339 1.00 0.00 O ATOM 368 CB ASN A 22 -8.250 3.314 5.890 1.00 0.00 C ATOM 369 CG ASN A 22 -9.344 2.604 6.668 1.00 0.00 C ATOM 370 OD1 ASN A 22 -9.356 2.634 7.896 1.00 0.00 O ATOM 371 ND2 ASN A 22 -10.259 1.957 5.969 1.00 0.00 N ATOM 0 H ASN A 22 -7.801 2.142 3.639 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.735 4.143 4.542 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.408 2.634 5.761 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.890 4.159 6.476 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.009 1.459 6.448 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -10.215 1.955 4.950 1.00 0.00 H new ATOM 378 N GLY A 23 -6.642 4.734 3.606 1.00 0.00 N ATOM 379 CA GLY A 23 -5.675 5.798 3.379 1.00 0.00 C ATOM 380 C GLY A 23 -6.095 6.709 2.248 1.00 0.00 C ATOM 381 O GLY A 23 -5.715 7.882 2.210 1.00 0.00 O ATOM 0 H GLY A 23 -6.333 3.803 3.325 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.557 6.383 4.291 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.702 5.362 3.152 1.00 0.00 H new ATOM 385 N ARG A 24 -6.900 6.150 1.346 1.00 0.00 N ATOM 386 CA ARG A 24 -7.428 6.861 0.182 1.00 0.00 C ATOM 387 C ARG A 24 -6.338 7.192 -0.845 1.00 0.00 C ATOM 388 O ARG A 24 -6.348 6.663 -1.953 1.00 0.00 O ATOM 389 CB ARG A 24 -8.159 8.129 0.626 1.00 0.00 C ATOM 390 CG ARG A 24 -8.691 8.970 -0.516 1.00 0.00 C ATOM 391 CD ARG A 24 -9.266 10.276 -0.001 1.00 0.00 C ATOM 392 NE ARG A 24 -8.323 10.970 0.874 1.00 0.00 N ATOM 393 CZ ARG A 24 -7.808 12.166 0.615 1.00 0.00 C ATOM 394 NH1 ARG A 24 -8.171 12.825 -0.478 1.00 0.00 N ATOM 395 NH2 ARG A 24 -6.942 12.710 1.459 1.00 0.00 N ATOM 0 H ARG A 24 -7.208 5.179 1.403 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.135 6.196 -0.314 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.990 7.848 1.274 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.480 8.736 1.224 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.890 9.175 -1.226 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.460 8.416 -1.054 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.523 10.919 -0.843 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.190 10.078 0.542 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.043 10.506 1.738 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.847 12.413 -1.121 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.774 13.744 -0.675 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.672 12.210 2.306 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.546 13.629 1.261 1.00 0.00 H new ATOM 409 N SER A 25 -5.398 8.048 -0.475 1.00 0.00 N ATOM 410 CA SER A 25 -4.378 8.526 -1.409 1.00 0.00 C ATOM 411 C SER A 25 -3.021 7.858 -1.158 1.00 0.00 C ATOM 412 O SER A 25 -2.829 7.165 -0.158 1.00 0.00 O ATOM 413 CB SER A 25 -4.240 10.045 -1.296 1.00 0.00 C ATOM 414 OG SER A 25 -5.482 10.696 -1.521 1.00 0.00 O ATOM 0 H SER A 25 -5.316 8.430 0.467 1.00 0.00 H new ATOM 0 HA SER A 25 -4.698 8.260 -2.417 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.865 10.305 -0.306 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.505 10.400 -2.019 1.00 0.00 H new ATOM 0 HG SER A 25 -5.363 11.665 -1.441 1.00 0.00 H new ATOM 420 N GLN A 26 -2.081 8.093 -2.071 1.00 0.00 N ATOM 421 CA GLN A 26 -0.742 7.516 -1.986 1.00 0.00 C ATOM 422 C GLN A 26 0.186 8.458 -1.231 1.00 0.00 C ATOM 423 O GLN A 26 1.301 8.098 -0.856 1.00 0.00 O ATOM 424 CB GLN A 26 -0.201 7.267 -3.390 1.00 0.00 C ATOM 425 CG GLN A 26 -1.222 6.610 -4.305 1.00 0.00 C ATOM 426 CD GLN A 26 -0.791 6.552 -5.761 1.00 0.00 C ATOM 427 OE1 GLN A 26 -1.626 6.559 -6.667 1.00 0.00 O ATOM 428 NE2 GLN A 26 0.508 6.505 -6.002 1.00 0.00 N ATOM 0 H GLN A 26 -2.226 8.687 -2.888 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.795 6.569 -1.448 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.115 8.215 -3.826 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.684 6.634 -3.327 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.414 5.597 -3.952 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.163 7.156 -4.236 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.171 6.501 -5.227 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.848 6.473 -6.963 1.00 0.00 H new ATOM 437 N GLU A 27 -0.295 9.678 -1.019 1.00 0.00 N ATOM 438 CA GLU A 27 0.432 10.684 -0.245 1.00 0.00 C ATOM 439 C GLU A 27 0.505 10.268 1.227 1.00 0.00 C ATOM 440 O GLU A 27 1.222 10.866 2.030 1.00 0.00 O ATOM 441 CB GLU A 27 -0.271 12.039 -0.392 1.00 0.00 C ATOM 442 CG GLU A 27 0.501 13.215 0.182 1.00 0.00 C ATOM 443 CD GLU A 27 1.827 13.445 -0.515 1.00 0.00 C ATOM 444 OE1 GLU A 27 1.825 13.973 -1.648 1.00 0.00 O ATOM 445 OE2 GLU A 27 2.879 13.110 0.068 1.00 0.00 O ATOM 0 H GLU A 27 -1.195 9.999 -1.376 1.00 0.00 H new ATOM 0 HA GLU A 27 1.451 10.769 -0.622 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.457 12.225 -1.450 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.243 11.985 0.098 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.107 14.116 0.102 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.679 13.043 1.244 1.00 0.00 H new ATOM 452 N ALA A 28 -0.230 9.218 1.564 1.00 0.00 N ATOM 453 CA ALA A 28 -0.279 8.711 2.928 1.00 0.00 C ATOM 454 C ALA A 28 0.816 7.681 3.178 1.00 0.00 C ATOM 455 O ALA A 28 0.690 6.847 4.074 1.00 0.00 O ATOM 456 CB ALA A 28 -1.638 8.091 3.201 1.00 0.00 C ATOM 0 H ALA A 28 -0.806 8.696 0.904 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.116 9.550 3.604 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.667 7.714 4.223 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.415 8.844 3.070 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.809 7.269 2.506 1.00 0.00 H new ATOM 462 N CYS A 29 1.884 7.743 2.391 1.00 0.00 N ATOM 463 CA CYS A 29 3.001 6.819 2.536 1.00 0.00 C ATOM 464 C CYS A 29 4.151 7.481 3.306 1.00 0.00 C ATOM 465 O CYS A 29 4.968 8.198 2.730 1.00 0.00 O ATOM 466 CB CYS A 29 3.481 6.343 1.158 1.00 0.00 C ATOM 467 SG CYS A 29 4.892 5.212 1.221 1.00 0.00 S ATOM 0 H CYS A 29 1.999 8.427 1.643 1.00 0.00 H new ATOM 0 HA CYS A 29 2.662 5.953 3.104 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.655 5.849 0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.752 7.212 0.559 1.00 0.00 H new ATOM 0 HG CYS A 29 4.464 3.989 1.323 1.00 0.00 H new ATOM 473 N PRO A 30 4.209 7.271 4.633 1.00 0.00 N ATOM 474 CA PRO A 30 5.227 7.866 5.501 1.00 0.00 C ATOM 475 C PRO A 30 6.436 6.957 5.739 1.00 0.00 C ATOM 476 O PRO A 30 7.028 6.979 6.824 1.00 0.00 O ATOM 477 CB PRO A 30 4.447 8.029 6.800 1.00 0.00 C ATOM 478 CG PRO A 30 3.573 6.823 6.850 1.00 0.00 C ATOM 479 CD PRO A 30 3.251 6.467 5.417 1.00 0.00 C ATOM 0 HA PRO A 30 5.652 8.776 5.078 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.113 8.076 7.662 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.860 8.947 6.801 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.079 5.998 7.350 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.662 7.027 7.413 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.377 5.400 5.231 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.220 6.715 5.165 1.00 0.00 H new ATOM 487 N TYR A 31 6.819 6.172 4.740 1.00 0.00 N ATOM 488 CA TYR A 31 7.900 5.206 4.920 1.00 0.00 C ATOM 489 C TYR A 31 9.154 5.576 4.132 1.00 0.00 C ATOM 490 O TYR A 31 10.088 6.157 4.681 1.00 0.00 O ATOM 491 CB TYR A 31 7.434 3.795 4.541 1.00 0.00 C ATOM 492 CG TYR A 31 6.457 3.202 5.527 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.911 2.566 6.675 1.00 0.00 C ATOM 494 CD2 TYR A 31 5.086 3.283 5.321 1.00 0.00 C ATOM 495 CE1 TYR A 31 6.030 2.023 7.589 1.00 0.00 C ATOM 496 CE2 TYR A 31 4.196 2.746 6.231 1.00 0.00 C ATOM 497 CZ TYR A 31 4.672 2.117 7.363 1.00 0.00 C ATOM 498 OH TYR A 31 3.791 1.587 8.277 1.00 0.00 O ATOM 0 H TYR A 31 6.405 6.182 3.808 1.00 0.00 H new ATOM 0 HA TYR A 31 8.165 5.226 5.977 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.970 3.826 3.555 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.303 3.142 4.464 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.973 2.495 6.856 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.710 3.774 4.435 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.401 1.528 8.474 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.133 2.818 6.057 1.00 0.00 H new ATOM 0 HH TYR A 31 2.892 1.937 8.105 1.00 0.00 H new ATOM 508 N GLN A 32 9.165 5.255 2.848 1.00 0.00 N ATOM 509 CA GLN A 32 10.357 5.415 2.021 1.00 0.00 C ATOM 510 C GLN A 32 9.925 5.678 0.577 1.00 0.00 C ATOM 511 O GLN A 32 8.738 5.879 0.323 1.00 0.00 O ATOM 512 CB GLN A 32 11.230 4.149 2.148 1.00 0.00 C ATOM 513 CG GLN A 32 12.597 4.228 1.474 1.00 0.00 C ATOM 514 CD GLN A 32 13.627 3.330 2.130 1.00 0.00 C ATOM 515 OE1 GLN A 32 13.296 2.299 2.712 1.00 0.00 O ATOM 516 NE2 GLN A 32 14.888 3.723 2.039 1.00 0.00 N ATOM 0 H GLN A 32 8.358 4.879 2.351 1.00 0.00 H new ATOM 0 HA GLN A 32 10.955 6.265 2.351 1.00 0.00 H new ATOM 0 HB2 GLN A 32 11.377 3.934 3.206 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.683 3.307 1.725 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.496 3.952 0.424 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.951 5.259 1.500 1.00 0.00 H new ATOM 0 HE21 GLN A 32 15.119 4.586 1.547 1.00 0.00 H new ATOM 0 HE22 GLN A 32 15.628 3.163 2.461 1.00 0.00 H new ATOM 525 N GLN A 33 10.859 5.707 -0.363 1.00 0.00 N ATOM 526 CA GLN A 33 10.512 5.970 -1.742 1.00 0.00 C ATOM 527 C GLN A 33 10.448 4.694 -2.571 1.00 0.00 C ATOM 528 O GLN A 33 9.372 4.172 -2.835 1.00 0.00 O ATOM 529 CB GLN A 33 11.536 6.903 -2.359 1.00 0.00 C ATOM 530 CG GLN A 33 11.806 8.165 -1.555 1.00 0.00 C ATOM 531 CD GLN A 33 12.902 9.018 -2.164 1.00 0.00 C ATOM 532 OE1 GLN A 33 12.919 10.237 -2.005 1.00 0.00 O ATOM 533 NE2 GLN A 33 13.826 8.381 -2.867 1.00 0.00 N ATOM 0 H GLN A 33 11.853 5.553 -0.193 1.00 0.00 H new ATOM 0 HA GLN A 33 9.523 6.428 -1.745 1.00 0.00 H new ATOM 0 HB2 GLN A 33 12.473 6.361 -2.485 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.196 7.188 -3.355 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.890 8.751 -1.486 1.00 0.00 H new ATOM 0 HG3 GLN A 33 12.086 7.891 -0.538 1.00 0.00 H new ATOM 0 HE21 GLN A 33 13.776 7.368 -2.975 1.00 0.00 H new ATOM 0 HE22 GLN A 33 14.588 8.903 -3.300 1.00 0.00 H new ATOM 542 N VAL A 34 11.616 4.179 -2.941 1.00 0.00 N ATOM 543 CA VAL A 34 11.710 3.046 -3.855 1.00 0.00 C ATOM 544 C VAL A 34 11.161 1.782 -3.216 1.00 0.00 C ATOM 545 O VAL A 34 10.254 1.132 -3.751 1.00 0.00 O ATOM 546 CB VAL A 34 13.177 2.810 -4.266 1.00 0.00 C ATOM 547 CG1 VAL A 34 13.308 1.560 -5.117 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.725 4.020 -5.001 1.00 0.00 C ATOM 0 H VAL A 34 12.517 4.532 -2.619 1.00 0.00 H new ATOM 0 HA VAL A 34 11.116 3.282 -4.738 1.00 0.00 H new ATOM 0 HB VAL A 34 13.764 2.663 -3.360 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.352 1.416 -5.394 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.960 0.696 -4.551 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.705 1.669 -6.019 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.761 3.836 -5.283 1.00 0.00 H new ATOM 0 HG22 VAL A 34 13.131 4.201 -5.897 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.676 4.894 -4.351 1.00 0.00 H new ATOM 558 N ASP A 35 11.704 1.466 -2.055 1.00 0.00 N ATOM 559 CA ASP A 35 11.348 0.254 -1.334 1.00 0.00 C ATOM 560 C ASP A 35 9.870 0.292 -1.001 1.00 0.00 C ATOM 561 O ASP A 35 9.117 -0.652 -1.258 1.00 0.00 O ATOM 562 CB ASP A 35 12.165 0.146 -0.043 1.00 0.00 C ATOM 563 CG ASP A 35 13.659 0.218 -0.277 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.156 1.316 -0.612 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.343 -0.818 -0.123 1.00 0.00 O ATOM 0 H ASP A 35 12.403 2.040 -1.584 1.00 0.00 H new ATOM 0 HA ASP A 35 11.565 -0.613 -1.958 1.00 0.00 H new ATOM 0 HB2 ASP A 35 11.870 0.948 0.634 1.00 0.00 H new ATOM 0 HB3 ASP A 35 11.926 -0.795 0.453 1.00 0.00 H new ATOM 570 N ALA A 36 9.466 1.424 -0.458 1.00 0.00 N ATOM 571 CA ALA A 36 8.095 1.651 -0.054 1.00 0.00 C ATOM 572 C ALA A 36 7.152 1.634 -1.248 1.00 0.00 C ATOM 573 O ALA A 36 6.003 1.249 -1.125 1.00 0.00 O ATOM 574 CB ALA A 36 8.004 2.971 0.680 1.00 0.00 C ATOM 0 H ALA A 36 10.085 2.216 -0.284 1.00 0.00 H new ATOM 0 HA ALA A 36 7.788 0.843 0.610 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.973 3.147 0.986 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.645 2.942 1.561 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.329 3.777 0.022 1.00 0.00 H new ATOM 580 N ARG A 37 7.644 2.039 -2.403 1.00 0.00 N ATOM 581 CA ARG A 37 6.839 2.031 -3.614 1.00 0.00 C ATOM 582 C ARG A 37 6.368 0.613 -3.917 1.00 0.00 C ATOM 583 O ARG A 37 5.166 0.355 -4.025 1.00 0.00 O ATOM 584 CB ARG A 37 7.657 2.573 -4.785 1.00 0.00 C ATOM 585 CG ARG A 37 6.853 2.854 -6.040 1.00 0.00 C ATOM 586 CD ARG A 37 7.764 3.322 -7.161 1.00 0.00 C ATOM 587 NE ARG A 37 7.025 3.783 -8.337 1.00 0.00 N ATOM 588 CZ ARG A 37 7.579 3.961 -9.539 1.00 0.00 C ATOM 589 NH1 ARG A 37 8.850 3.636 -9.741 1.00 0.00 N ATOM 590 NH2 ARG A 37 6.857 4.452 -10.540 1.00 0.00 N ATOM 0 H ARG A 37 8.597 2.378 -2.531 1.00 0.00 H new ATOM 0 HA ARG A 37 5.967 2.668 -3.466 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.150 3.493 -4.472 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.442 1.856 -5.025 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.321 1.954 -6.348 1.00 0.00 H new ATOM 0 HG3 ARG A 37 6.100 3.614 -5.834 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.397 4.131 -6.795 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.426 2.505 -7.450 1.00 0.00 H new ATOM 0 HE ARG A 37 6.030 3.980 -8.233 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.405 3.250 -8.978 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.272 3.773 -10.660 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.877 4.694 -10.391 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.282 4.587 -11.457 1.00 0.00 H new ATOM 604 N SER A 38 7.317 -0.310 -3.986 1.00 0.00 N ATOM 605 CA SER A 38 7.026 -1.678 -4.377 1.00 0.00 C ATOM 606 C SER A 38 6.234 -2.411 -3.296 1.00 0.00 C ATOM 607 O SER A 38 5.510 -3.365 -3.589 1.00 0.00 O ATOM 608 CB SER A 38 8.331 -2.416 -4.673 1.00 0.00 C ATOM 609 OG SER A 38 9.065 -1.747 -5.690 1.00 0.00 O ATOM 0 H SER A 38 8.299 -0.133 -3.775 1.00 0.00 H new ATOM 0 HA SER A 38 6.411 -1.654 -5.276 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.932 -2.481 -3.766 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.114 -3.438 -4.986 1.00 0.00 H new ATOM 0 HG SER A 38 9.898 -2.232 -5.865 1.00 0.00 H new ATOM 615 N TYR A 39 6.365 -1.973 -2.053 1.00 0.00 N ATOM 616 CA TYR A 39 5.663 -2.623 -0.959 1.00 0.00 C ATOM 617 C TYR A 39 4.354 -1.916 -0.614 1.00 0.00 C ATOM 618 O TYR A 39 3.279 -2.512 -0.691 1.00 0.00 O ATOM 619 CB TYR A 39 6.568 -2.732 0.271 1.00 0.00 C ATOM 620 CG TYR A 39 7.596 -3.840 0.152 1.00 0.00 C ATOM 621 CD1 TYR A 39 8.787 -3.645 -0.538 1.00 0.00 C ATOM 622 CD2 TYR A 39 7.364 -5.087 0.719 1.00 0.00 C ATOM 623 CE1 TYR A 39 9.715 -4.662 -0.660 1.00 0.00 C ATOM 624 CE2 TYR A 39 8.290 -6.108 0.604 1.00 0.00 C ATOM 625 CZ TYR A 39 9.463 -5.890 -0.088 1.00 0.00 C ATOM 626 OH TYR A 39 10.385 -6.905 -0.215 1.00 0.00 O ATOM 0 H TYR A 39 6.944 -1.179 -1.779 1.00 0.00 H new ATOM 0 HA TYR A 39 5.403 -3.628 -1.290 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.081 -1.782 0.423 1.00 0.00 H new ATOM 0 HB3 TYR A 39 5.953 -2.907 1.154 1.00 0.00 H new ATOM 0 HD1 TYR A 39 8.990 -2.684 -0.986 1.00 0.00 H new ATOM 0 HD2 TYR A 39 6.445 -5.262 1.259 1.00 0.00 H new ATOM 0 HE1 TYR A 39 10.634 -4.495 -1.202 1.00 0.00 H new ATOM 0 HE2 TYR A 39 8.096 -7.071 1.054 1.00 0.00 H new ATOM 0 HH TYR A 39 11.285 -6.523 -0.282 1.00 0.00 H new ATOM 636 N TRP A 40 4.448 -0.641 -0.269 1.00 0.00 N ATOM 637 CA TRP A 40 3.294 0.132 0.167 1.00 0.00 C ATOM 638 C TRP A 40 2.355 0.416 -1.006 1.00 0.00 C ATOM 639 O TRP A 40 1.163 0.126 -0.928 1.00 0.00 O ATOM 640 CB TRP A 40 3.755 1.447 0.813 1.00 0.00 C ATOM 641 CG TRP A 40 2.663 2.227 1.484 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.336 2.197 2.808 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.768 3.165 0.872 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.290 3.049 3.056 1.00 0.00 N ATOM 645 CE2 TRP A 40 0.925 3.656 1.884 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.594 3.634 -0.435 1.00 0.00 C ATOM 647 CZ2 TRP A 40 -0.072 4.592 1.636 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.604 4.565 -0.681 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.219 5.034 0.352 1.00 0.00 C ATOM 0 H TRP A 40 5.322 -0.115 -0.283 1.00 0.00 H new ATOM 0 HA TRP A 40 2.746 -0.453 0.906 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.529 1.224 1.547 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.213 2.073 0.047 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.829 1.590 3.553 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.855 3.205 3.965 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.222 3.275 -1.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.707 4.957 2.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.462 4.937 -1.685 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.986 5.761 0.128 1.00 0.00 H new ATOM 660 N LEU A 41 2.896 0.953 -2.104 1.00 0.00 N ATOM 661 CA LEU A 41 2.063 1.352 -3.238 1.00 0.00 C ATOM 662 C LEU A 41 1.539 0.109 -3.947 1.00 0.00 C ATOM 663 O LEU A 41 0.418 0.097 -4.464 1.00 0.00 O ATOM 664 CB LEU A 41 2.865 2.232 -4.214 1.00 0.00 C ATOM 665 CG LEU A 41 2.085 3.347 -4.936 1.00 0.00 C ATOM 666 CD1 LEU A 41 3.020 4.126 -5.848 1.00 0.00 C ATOM 667 CD2 LEU A 41 0.918 2.789 -5.741 1.00 0.00 C ATOM 0 H LEU A 41 3.895 1.119 -2.230 1.00 0.00 H new ATOM 0 HA LEU A 41 1.219 1.936 -2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.685 2.692 -3.663 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.311 1.585 -4.969 1.00 0.00 H new ATOM 0 HG LEU A 41 1.676 4.013 -4.176 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.462 4.913 -6.355 1.00 0.00 H new ATOM 0 HD12 LEU A 41 3.818 4.572 -5.255 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.451 3.452 -6.588 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.393 3.606 -6.235 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.293 2.093 -6.491 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.232 2.268 -5.073 1.00 0.00 H new ATOM 679 N GLY A 42 2.357 -0.931 -3.968 1.00 0.00 N ATOM 680 CA GLY A 42 1.936 -2.190 -4.544 1.00 0.00 C ATOM 681 C GLY A 42 0.708 -2.739 -3.851 1.00 0.00 C ATOM 682 O GLY A 42 -0.281 -3.060 -4.504 1.00 0.00 O ATOM 0 H GLY A 42 3.307 -0.926 -3.596 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.725 -2.053 -5.604 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.748 -2.913 -4.472 1.00 0.00 H new ATOM 686 N GLY A 43 0.764 -2.821 -2.525 1.00 0.00 N ATOM 687 CA GLY A 43 -0.379 -3.283 -1.758 1.00 0.00 C ATOM 688 C GLY A 43 -1.535 -2.304 -1.816 1.00 0.00 C ATOM 689 O GLY A 43 -2.702 -2.706 -1.792 1.00 0.00 O ATOM 0 H GLY A 43 1.582 -2.575 -1.967 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.704 -4.251 -2.139 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.082 -3.433 -0.720 1.00 0.00 H new ATOM 693 N TRP A 44 -1.203 -1.019 -1.893 1.00 0.00 N ATOM 694 CA TRP A 44 -2.193 0.045 -2.001 1.00 0.00 C ATOM 695 C TRP A 44 -3.065 -0.156 -3.233 1.00 0.00 C ATOM 696 O TRP A 44 -4.293 -0.230 -3.138 1.00 0.00 O ATOM 697 CB TRP A 44 -1.487 1.406 -2.075 1.00 0.00 C ATOM 698 CG TRP A 44 -2.418 2.579 -2.114 1.00 0.00 C ATOM 699 CD1 TRP A 44 -2.927 3.253 -1.044 1.00 0.00 C ATOM 700 CD2 TRP A 44 -2.950 3.217 -3.283 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.743 4.271 -1.472 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.772 4.270 -2.844 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.809 3.001 -4.658 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.452 5.101 -3.731 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -3.484 3.825 -5.535 1.00 0.00 C ATOM 706 CH2 TRP A 44 -4.294 4.866 -5.069 1.00 0.00 C ATOM 0 H TRP A 44 -0.239 -0.687 -1.882 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.832 0.017 -1.118 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.828 1.508 -1.213 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.856 1.428 -2.963 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -2.719 3.020 -0.010 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.246 4.922 -0.869 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -2.182 2.203 -5.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.082 5.903 -3.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -3.385 3.664 -6.598 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.805 5.497 -5.781 1.00 0.00 H new ATOM 717 N ARG A 45 -2.425 -0.255 -4.395 1.00 0.00 N ATOM 718 CA ARG A 45 -3.156 -0.399 -5.643 1.00 0.00 C ATOM 719 C ARG A 45 -3.759 -1.791 -5.737 1.00 0.00 C ATOM 720 O ARG A 45 -4.824 -1.974 -6.323 1.00 0.00 O ATOM 721 CB ARG A 45 -2.252 -0.132 -6.853 1.00 0.00 C ATOM 722 CG ARG A 45 -3.045 0.128 -8.127 1.00 0.00 C ATOM 723 CD ARG A 45 -2.150 0.342 -9.336 1.00 0.00 C ATOM 724 NE ARG A 45 -2.908 0.855 -10.480 1.00 0.00 N ATOM 725 CZ ARG A 45 -3.060 0.208 -11.638 1.00 0.00 C ATOM 726 NH1 ARG A 45 -2.496 -0.978 -11.824 1.00 0.00 N ATOM 727 NH2 ARG A 45 -3.782 0.746 -12.612 1.00 0.00 N ATOM 0 H ARG A 45 -1.410 -0.238 -4.495 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.957 0.341 -5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.615 0.727 -6.644 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.594 -0.987 -7.007 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.710 -0.715 -8.316 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.676 1.006 -7.986 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.354 1.042 -9.082 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.672 -0.599 -9.607 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.350 1.769 -10.385 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.942 -1.402 -11.080 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.616 -1.466 -12.711 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.223 1.656 -12.477 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.897 0.250 -13.496 1.00 0.00 H new ATOM 741 N ASP A 46 -3.075 -2.760 -5.137 1.00 0.00 N ATOM 742 CA ASP A 46 -3.535 -4.145 -5.107 1.00 0.00 C ATOM 743 C ASP A 46 -4.936 -4.230 -4.516 1.00 0.00 C ATOM 744 O ASP A 46 -5.870 -4.712 -5.162 1.00 0.00 O ATOM 745 CB ASP A 46 -2.564 -4.994 -4.283 1.00 0.00 C ATOM 746 CG ASP A 46 -2.929 -6.461 -4.245 1.00 0.00 C ATOM 747 OD1 ASP A 46 -3.109 -7.063 -5.325 1.00 0.00 O ATOM 748 OD2 ASP A 46 -2.994 -7.031 -3.135 1.00 0.00 O ATOM 0 H ASP A 46 -2.187 -2.608 -4.658 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.568 -4.526 -6.128 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.561 -4.888 -4.696 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.532 -4.609 -3.264 1.00 0.00 H new ATOM 753 N ALA A 47 -5.077 -3.730 -3.294 1.00 0.00 N ATOM 754 CA ALA A 47 -6.358 -3.736 -2.603 1.00 0.00 C ATOM 755 C ALA A 47 -7.418 -3.000 -3.406 1.00 0.00 C ATOM 756 O ALA A 47 -8.515 -3.522 -3.635 1.00 0.00 O ATOM 757 CB ALA A 47 -6.220 -3.104 -1.228 1.00 0.00 C ATOM 0 H ALA A 47 -4.314 -3.313 -2.760 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.672 -4.774 -2.490 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.186 -3.116 -0.724 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.496 -3.668 -0.639 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.878 -2.074 -1.333 1.00 0.00 H new ATOM 763 N ARG A 48 -7.079 -1.791 -3.842 1.00 0.00 N ATOM 764 CA ARG A 48 -8.015 -0.956 -4.581 1.00 0.00 C ATOM 765 C ARG A 48 -8.492 -1.650 -5.848 1.00 0.00 C ATOM 766 O ARG A 48 -9.673 -1.927 -5.986 1.00 0.00 O ATOM 767 CB ARG A 48 -7.395 0.399 -4.931 1.00 0.00 C ATOM 768 CG ARG A 48 -7.251 1.332 -3.740 1.00 0.00 C ATOM 769 CD ARG A 48 -6.919 2.750 -4.170 1.00 0.00 C ATOM 770 NE ARG A 48 -7.944 3.323 -5.044 1.00 0.00 N ATOM 771 CZ ARG A 48 -8.444 4.553 -4.903 1.00 0.00 C ATOM 772 NH1 ARG A 48 -8.002 5.352 -3.938 1.00 0.00 N ATOM 773 NH2 ARG A 48 -9.375 4.991 -5.741 1.00 0.00 N ATOM 0 H ARG A 48 -6.162 -1.369 -3.695 1.00 0.00 H new ATOM 0 HA ARG A 48 -8.875 -0.787 -3.933 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -6.412 0.235 -5.374 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -8.009 0.885 -5.689 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -8.178 1.334 -3.166 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -6.468 0.960 -3.080 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -6.807 3.378 -3.286 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.960 2.754 -4.688 1.00 0.00 H new ATOM 0 HE ARG A 48 -8.298 2.747 -5.808 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -7.276 5.027 -3.299 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -8.388 6.290 -3.836 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -9.709 4.388 -6.493 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -9.757 5.931 -5.633 1.00 0.00 H new ATOM 787 N ASP A 49 -7.557 -1.977 -6.734 1.00 0.00 N ATOM 788 CA ASP A 49 -7.886 -2.498 -8.065 1.00 0.00 C ATOM 789 C ASP A 49 -8.615 -3.838 -7.987 1.00 0.00 C ATOM 790 O ASP A 49 -9.409 -4.175 -8.864 1.00 0.00 O ATOM 791 CB ASP A 49 -6.609 -2.658 -8.893 1.00 0.00 C ATOM 792 CG ASP A 49 -6.886 -2.864 -10.369 1.00 0.00 C ATOM 793 OD1 ASP A 49 -7.105 -4.018 -10.793 1.00 0.00 O ATOM 794 OD2 ASP A 49 -6.875 -1.864 -11.116 1.00 0.00 O ATOM 0 H ASP A 49 -6.556 -1.891 -6.556 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.552 -1.780 -8.543 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.986 -1.773 -8.765 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.040 -3.506 -8.513 1.00 0.00 H new ATOM 799 N GLU A 50 -8.395 -4.566 -6.906 1.00 0.00 N ATOM 800 CA GLU A 50 -8.904 -5.924 -6.776 1.00 0.00 C ATOM 801 C GLU A 50 -10.345 -5.891 -6.300 1.00 0.00 C ATOM 802 O GLU A 50 -11.146 -6.762 -6.630 1.00 0.00 O ATOM 803 CB GLU A 50 -8.035 -6.731 -5.805 1.00 0.00 C ATOM 804 CG GLU A 50 -8.439 -8.192 -5.683 1.00 0.00 C ATOM 805 CD GLU A 50 -7.557 -8.971 -4.731 1.00 0.00 C ATOM 806 OE1 GLU A 50 -6.381 -9.221 -5.063 1.00 0.00 O ATOM 807 OE2 GLU A 50 -8.042 -9.350 -3.645 1.00 0.00 O ATOM 0 H GLU A 50 -7.864 -4.238 -6.099 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.867 -6.410 -7.751 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.997 -6.678 -6.132 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.083 -6.268 -4.820 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.473 -8.250 -5.342 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.401 -8.657 -6.668 1.00 0.00 H new ATOM 814 N LYS A 51 -10.679 -4.859 -5.544 1.00 0.00 N ATOM 815 CA LYS A 51 -12.040 -4.678 -5.075 1.00 0.00 C ATOM 816 C LYS A 51 -12.726 -3.667 -5.962 1.00 0.00 C ATOM 817 O LYS A 51 -13.923 -3.403 -5.844 1.00 0.00 O ATOM 818 CB LYS A 51 -12.032 -4.233 -3.616 1.00 0.00 C ATOM 819 CG LYS A 51 -11.489 -5.308 -2.695 1.00 0.00 C ATOM 820 CD LYS A 51 -11.364 -4.835 -1.259 1.00 0.00 C ATOM 821 CE LYS A 51 -11.040 -5.995 -0.324 1.00 0.00 C ATOM 822 NZ LYS A 51 -9.887 -6.800 -0.808 1.00 0.00 N ATOM 0 H LYS A 51 -10.027 -4.135 -5.243 1.00 0.00 H new ATOM 0 HA LYS A 51 -12.589 -5.618 -5.126 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -11.428 -3.331 -3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -13.046 -3.973 -3.311 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -12.144 -6.178 -2.732 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.512 -5.630 -3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.582 -4.079 -1.189 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -12.295 -4.361 -0.947 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.819 -5.607 0.670 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.915 -6.638 -0.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.225 -7.725 -1.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.418 -6.299 -1.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.210 -6.940 -0.031 1.00 0.00 H new ATOM 836 N GLN A 52 -11.935 -3.115 -6.860 1.00 0.00 N ATOM 837 CA GLN A 52 -12.427 -2.175 -7.853 1.00 0.00 C ATOM 838 C GLN A 52 -13.004 -2.927 -9.047 1.00 0.00 C ATOM 839 O GLN A 52 -14.049 -2.557 -9.582 1.00 0.00 O ATOM 840 CB GLN A 52 -11.285 -1.246 -8.274 1.00 0.00 C ATOM 841 CG GLN A 52 -11.635 -0.222 -9.344 1.00 0.00 C ATOM 842 CD GLN A 52 -11.449 -0.758 -10.751 1.00 0.00 C ATOM 843 OE1 GLN A 52 -10.628 -1.644 -10.987 1.00 0.00 O ATOM 844 NE2 GLN A 52 -12.187 -0.207 -11.698 1.00 0.00 N ATOM 0 H GLN A 52 -10.935 -3.303 -6.924 1.00 0.00 H new ATOM 0 HA GLN A 52 -13.228 -1.570 -7.428 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -10.927 -0.716 -7.392 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -10.458 -1.856 -8.637 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -12.670 0.094 -9.214 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -11.013 0.663 -9.212 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -12.857 0.525 -11.462 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -12.087 -0.514 -12.666 1.00 0.00 H new ATOM 853 N SER A 53 -12.324 -3.988 -9.449 1.00 0.00 N ATOM 854 CA SER A 53 -12.770 -4.797 -10.572 1.00 0.00 C ATOM 855 C SER A 53 -13.481 -6.061 -10.094 1.00 0.00 C ATOM 856 O SER A 53 -13.850 -6.916 -10.903 1.00 0.00 O ATOM 857 CB SER A 53 -11.582 -5.152 -11.463 1.00 0.00 C ATOM 858 OG SER A 53 -10.527 -5.724 -10.706 1.00 0.00 O ATOM 0 H SER A 53 -11.460 -4.310 -9.014 1.00 0.00 H new ATOM 0 HA SER A 53 -13.486 -4.214 -11.152 1.00 0.00 H new ATOM 0 HB2 SER A 53 -11.900 -5.852 -12.236 1.00 0.00 H new ATOM 0 HB3 SER A 53 -11.225 -4.256 -11.971 1.00 0.00 H new ATOM 0 HG SER A 53 -9.961 -5.011 -10.343 1.00 0.00 H new ATOM 864 N GLY A 54 -13.675 -6.161 -8.778 1.00 0.00 N ATOM 865 CA GLY A 54 -14.340 -7.318 -8.194 1.00 0.00 C ATOM 866 C GLY A 54 -15.689 -7.586 -8.830 1.00 0.00 C ATOM 867 O GLY A 54 -16.053 -8.736 -9.079 1.00 0.00 O ATOM 0 H GLY A 54 -13.381 -5.456 -8.102 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -13.705 -8.196 -8.310 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -14.470 -7.158 -7.124 1.00 0.00 H new ATOM 871 N LEU A 55 -16.430 -6.519 -9.093 1.00 0.00 N ATOM 872 CA LEU A 55 -17.668 -6.616 -9.843 1.00 0.00 C ATOM 873 C LEU A 55 -17.538 -5.780 -11.104 1.00 0.00 C ATOM 874 O LEU A 55 -17.669 -6.293 -12.218 1.00 0.00 O ATOM 875 CB LEU A 55 -18.859 -6.145 -9.004 1.00 0.00 C ATOM 876 CG LEU A 55 -20.228 -6.344 -9.656 1.00 0.00 C ATOM 877 CD1 LEU A 55 -20.492 -7.822 -9.905 1.00 0.00 C ATOM 878 CD2 LEU A 55 -21.321 -5.746 -8.789 1.00 0.00 C ATOM 0 H LEU A 55 -16.191 -5.573 -8.795 1.00 0.00 H new ATOM 0 HA LEU A 55 -17.849 -7.658 -10.107 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -18.846 -6.676 -8.052 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -18.730 -5.086 -8.780 1.00 0.00 H new ATOM 0 HG LEU A 55 -20.230 -5.829 -10.617 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -21.471 -7.944 -10.369 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -19.724 -8.222 -10.567 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -20.471 -8.360 -8.957 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -22.289 -5.896 -9.268 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -21.319 -6.233 -7.814 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -21.141 -4.678 -8.662 1.00 0.00 H new ATOM 890 N TYR A 56 -17.282 -4.481 -10.908 1.00 0.00 N ATOM 891 CA TYR A 56 -16.943 -3.554 -11.995 1.00 0.00 C ATOM 892 C TYR A 56 -18.112 -3.334 -12.968 1.00 0.00 C ATOM 893 O TYR A 56 -18.038 -2.478 -13.848 1.00 0.00 O ATOM 894 CB TYR A 56 -15.703 -4.093 -12.731 1.00 0.00 C ATOM 895 CG TYR A 56 -15.239 -3.268 -13.914 1.00 0.00 C ATOM 896 CD1 TYR A 56 -14.366 -2.201 -13.748 1.00 0.00 C ATOM 897 CD2 TYR A 56 -15.672 -3.567 -15.199 1.00 0.00 C ATOM 898 CE1 TYR A 56 -13.938 -1.456 -14.828 1.00 0.00 C ATOM 899 CE2 TYR A 56 -15.249 -2.826 -16.285 1.00 0.00 C ATOM 900 CZ TYR A 56 -14.383 -1.773 -16.096 1.00 0.00 C ATOM 901 OH TYR A 56 -13.960 -1.033 -17.175 1.00 0.00 O ATOM 0 H TYR A 56 -17.304 -4.041 -9.988 1.00 0.00 H new ATOM 0 HA TYR A 56 -16.726 -2.577 -11.563 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -14.882 -4.168 -12.018 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -15.918 -5.104 -13.077 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -14.016 -1.950 -12.758 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -16.351 -4.393 -15.352 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -13.259 -0.629 -14.682 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -15.596 -3.072 -17.278 1.00 0.00 H new ATOM 0 HH TYR A 56 -14.365 -1.388 -17.994 1.00 0.00 H new ATOM 911 N LYS A 57 -19.202 -4.078 -12.768 1.00 0.00 N ATOM 912 CA LYS A 57 -20.302 -4.143 -13.732 1.00 0.00 C ATOM 913 C LYS A 57 -19.812 -4.833 -14.999 1.00 0.00 C ATOM 914 O LYS A 57 -20.357 -4.646 -16.089 1.00 0.00 O ATOM 915 CB LYS A 57 -20.854 -2.753 -14.064 1.00 0.00 C ATOM 916 CG LYS A 57 -21.401 -1.999 -12.865 1.00 0.00 C ATOM 917 CD LYS A 57 -21.962 -0.653 -13.281 1.00 0.00 C ATOM 918 CE LYS A 57 -22.445 0.151 -12.087 1.00 0.00 C ATOM 919 NZ LYS A 57 -23.531 -0.538 -11.345 1.00 0.00 N ATOM 0 H LYS A 57 -19.347 -4.650 -11.936 1.00 0.00 H new ATOM 0 HA LYS A 57 -21.117 -4.713 -13.286 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -20.063 -2.160 -14.522 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -21.645 -2.856 -14.806 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -22.181 -2.589 -12.384 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -20.610 -1.856 -12.129 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -21.196 -0.089 -13.813 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -22.788 -0.803 -13.976 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -21.608 0.335 -11.413 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -22.801 1.124 -12.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -23.920 0.103 -10.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -24.284 -0.812 -12.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -23.150 -1.388 -10.883 1.00 0.00 H new ATOM 933 N LEU A 58 -18.783 -5.650 -14.822 1.00 0.00 N ATOM 934 CA LEU A 58 -18.115 -6.326 -15.922 1.00 0.00 C ATOM 935 C LEU A 58 -19.019 -7.391 -16.528 1.00 0.00 C ATOM 936 O LEU A 58 -19.369 -7.332 -17.707 1.00 0.00 O ATOM 937 CB LEU A 58 -16.815 -6.958 -15.399 1.00 0.00 C ATOM 938 CG LEU A 58 -15.800 -7.431 -16.449 1.00 0.00 C ATOM 939 CD1 LEU A 58 -14.444 -7.626 -15.794 1.00 0.00 C ATOM 940 CD2 LEU A 58 -16.244 -8.737 -17.099 1.00 0.00 C ATOM 0 H LEU A 58 -18.387 -5.863 -13.906 1.00 0.00 H new ATOM 0 HA LEU A 58 -17.883 -5.603 -16.704 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -16.321 -6.232 -14.753 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -17.080 -7.812 -14.775 1.00 0.00 H new ATOM 0 HG LEU A 58 -15.733 -6.669 -17.225 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -13.724 -7.962 -16.541 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -14.108 -6.682 -15.365 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -14.525 -8.374 -15.006 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -15.504 -9.046 -17.838 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -16.339 -9.509 -16.336 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -17.207 -8.591 -17.589 1.00 0.00 H new ATOM 952 N GLU A 59 -19.405 -8.352 -15.705 1.00 0.00 N ATOM 953 CA GLU A 59 -20.172 -9.498 -16.170 1.00 0.00 C ATOM 954 C GLU A 59 -21.597 -9.103 -16.538 1.00 0.00 C ATOM 955 O GLU A 59 -22.160 -8.157 -15.983 1.00 0.00 O ATOM 956 CB GLU A 59 -20.190 -10.589 -15.106 1.00 0.00 C ATOM 957 CG GLU A 59 -19.415 -11.835 -15.501 1.00 0.00 C ATOM 958 CD GLU A 59 -19.957 -12.470 -16.769 1.00 0.00 C ATOM 959 OE1 GLU A 59 -21.182 -12.376 -17.008 1.00 0.00 O ATOM 960 OE2 GLU A 59 -19.164 -13.061 -17.529 1.00 0.00 O ATOM 0 H GLU A 59 -19.199 -8.362 -14.706 1.00 0.00 H new ATOM 0 HA GLU A 59 -19.686 -9.881 -17.068 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -19.774 -10.190 -14.181 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -21.224 -10.865 -14.897 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -18.366 -11.577 -15.646 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -19.456 -12.559 -14.688 1.00 0.00 H new ATOM 967 N HIS A 60 -22.182 -9.856 -17.457 1.00 0.00 N ATOM 968 CA HIS A 60 -23.503 -9.540 -17.982 1.00 0.00 C ATOM 969 C HIS A 60 -24.557 -10.503 -17.446 1.00 0.00 C ATOM 970 O HIS A 60 -25.737 -10.371 -17.759 1.00 0.00 O ATOM 971 CB HIS A 60 -23.503 -9.544 -19.520 1.00 0.00 C ATOM 972 CG HIS A 60 -23.056 -10.835 -20.145 1.00 0.00 C ATOM 973 ND1 HIS A 60 -23.930 -11.786 -20.626 1.00 0.00 N ATOM 974 CD2 HIS A 60 -21.814 -11.317 -20.389 1.00 0.00 C ATOM 975 CE1 HIS A 60 -23.245 -12.791 -21.135 1.00 0.00 C ATOM 976 NE2 HIS A 60 -21.960 -12.532 -21.005 1.00 0.00 N ATOM 0 H HIS A 60 -21.761 -10.695 -17.857 1.00 0.00 H new ATOM 0 HA HIS A 60 -23.758 -8.536 -17.642 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -24.510 -9.316 -19.870 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -22.854 -8.742 -19.872 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -20.880 -10.833 -20.143 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -23.667 -13.678 -21.584 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -21.198 -13.137 -21.313 1.00 0.00 H new TER 985 HIS A 60