USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 521 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 56 HIS : no HE2:sc= -0.456 K(o=-10,f=-4.4!) USER MOD Set 1.2: A 60 HIS : no HE2:sc= -9.88! K(o=-10!,f=-4.4) USER MOD Set 2.1: A 3 HIS : no HE2:sc= -1.14! C(o=0.12!,f=-9.6!) USER MOD Set 2.2: A 8 LYS NZ :NH3+ -165:sc= 1.26! (180deg=-0.867!) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.027 (180deg=0) USER MOD Single : A 4 MET CE :methyl -154:sc= -0.531 (180deg=-2.3!) USER MOD Single : A 7 HIS : no HD1:sc= -0.456 X(o=-0.46,f=-0.028) USER MOD Single : A 9 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00203) USER MOD Single : A 16 MET CE :methyl 168:sc= -0.0205 (180deg=-0.231) USER MOD Single : A 20 ASN : amide:sc= -1.1 K(o=-1.1,f=-2.2!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.107 X(o=-0.11,f=-0.1) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 163:sc= -0.0331 (180deg=-0.299) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -4.11! K(o=-4.1!,f=-1.2) USER MOD Single : A 35 LYS NZ :NH3+ 169:sc= 1 (180deg=0.889) USER MOD Single : A 39 MET CE :methyl -168:sc= -1.29 (180deg=-1.49) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.609 X(o=-0.61,f=-0.71) USER MOD Single : A 48 TYR OH : rot 165:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.457 K(o=-0.46,f=-1.5) USER MOD Single : A 51 GLN : amide:sc= 0.586 K(o=0.59,f=0) USER MOD Single : A 58 GLN : amide:sc= -1.48! K(o=-1.5!,f=-0.77) USER MOD Single : A 59 THR OG1 : rot -22:sc= 1.25 USER MOD Single : A 63 GLN : amide:sc= -0.0686 X(o=-0.069,f=-0.029) USER MOD Single : A 64 ASN : amide:sc= 0.56 K(o=0.56,f=-7.7!) USER MOD Single : A 67 ASN : amide:sc= 0.899 K(o=0.9,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.935 4.240 -7.032 1.00 0.00 N ATOM 2 CA GLY A 1 17.661 2.969 -7.723 1.00 0.00 C ATOM 3 C GLY A 1 18.501 1.864 -7.138 1.00 0.00 C ATOM 4 O GLY A 1 18.639 1.795 -5.915 1.00 0.00 O ATOM 0 H1 GLY A 1 17.036 4.704 -6.790 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.474 4.053 -6.162 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.489 4.862 -7.655 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.604 2.718 -7.632 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.874 3.072 -8.787 1.00 0.00 H new ATOM 10 N PRO A 2 19.054 0.956 -7.967 1.00 0.00 N ATOM 11 CA PRO A 2 19.965 -0.099 -7.497 1.00 0.00 C ATOM 12 C PRO A 2 21.245 0.528 -6.970 1.00 0.00 C ATOM 13 O PRO A 2 21.900 1.326 -7.676 1.00 0.00 O ATOM 14 CB PRO A 2 20.265 -0.920 -8.762 1.00 0.00 C ATOM 15 CG PRO A 2 19.190 -0.553 -9.726 1.00 0.00 C ATOM 16 CD PRO A 2 18.825 0.865 -9.417 1.00 0.00 C ATOM 0 HA PRO A 2 19.542 -0.701 -6.693 1.00 0.00 H new ATOM 0 HB2 PRO A 2 21.251 -0.683 -9.162 1.00 0.00 H new ATOM 0 HB3 PRO A 2 20.256 -1.989 -8.550 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.538 -0.651 -10.754 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.327 -1.210 -9.617 1.00 0.00 H new ATOM 0 HD2 PRO A 2 19.445 1.571 -9.969 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.789 1.081 -9.676 1.00 0.00 H new ATOM 24 N HIS A 3 21.611 0.196 -5.765 1.00 0.00 N ATOM 25 CA HIS A 3 22.739 0.834 -5.129 1.00 0.00 C ATOM 26 C HIS A 3 23.579 -0.176 -4.361 1.00 0.00 C ATOM 27 O HIS A 3 23.244 -1.352 -4.345 1.00 0.00 O ATOM 28 CB HIS A 3 22.260 2.014 -4.236 1.00 0.00 C ATOM 29 CG HIS A 3 21.347 1.670 -3.063 1.00 0.00 C ATOM 30 ND1 HIS A 3 21.432 2.281 -1.832 1.00 0.00 N ATOM 31 CD2 HIS A 3 20.296 0.810 -2.972 1.00 0.00 C ATOM 32 CE1 HIS A 3 20.462 1.788 -1.050 1.00 0.00 C ATOM 33 NE2 HIS A 3 19.740 0.886 -1.694 1.00 0.00 N ATOM 0 H HIS A 3 21.147 -0.514 -5.198 1.00 0.00 H new ATOM 0 HA HIS A 3 23.387 1.253 -5.899 1.00 0.00 H new ATOM 0 HB2 HIS A 3 23.141 2.520 -3.842 1.00 0.00 H new ATOM 0 HB3 HIS A 3 21.739 2.730 -4.872 1.00 0.00 H new ATOM 0 HD1 HIS A 3 22.116 2.988 -1.562 1.00 0.00 H new ATOM 0 HD2 HIS A 3 19.946 0.168 -3.766 1.00 0.00 H new ATOM 0 HE1 HIS A 3 20.292 2.088 -0.027 1.00 0.00 H new ATOM 41 N MET A 4 24.671 0.273 -3.733 1.00 0.00 N ATOM 42 CA MET A 4 25.543 -0.640 -2.965 1.00 0.00 C ATOM 43 C MET A 4 24.919 -1.000 -1.656 1.00 0.00 C ATOM 44 O MET A 4 25.270 -2.003 -1.016 1.00 0.00 O ATOM 45 CB MET A 4 26.906 -0.062 -2.744 1.00 0.00 C ATOM 46 CG MET A 4 27.728 0.033 -4.009 1.00 0.00 C ATOM 47 SD MET A 4 29.285 0.866 -3.730 1.00 0.00 S ATOM 48 CE MET A 4 28.630 2.352 -3.005 1.00 0.00 C ATOM 0 H MET A 4 24.974 1.247 -3.737 1.00 0.00 H new ATOM 0 HA MET A 4 25.658 -1.544 -3.562 1.00 0.00 H new ATOM 0 HB2 MET A 4 26.805 0.932 -2.309 1.00 0.00 H new ATOM 0 HB3 MET A 4 27.440 -0.675 -2.018 1.00 0.00 H new ATOM 0 HG2 MET A 4 27.916 -0.968 -4.396 1.00 0.00 H new ATOM 0 HG3 MET A 4 27.161 0.568 -4.771 1.00 0.00 H new ATOM 0 HE1 MET A 4 29.326 3.175 -3.170 1.00 0.00 H new ATOM 0 HE2 MET A 4 27.671 2.590 -3.466 1.00 0.00 H new ATOM 0 HE3 MET A 4 28.491 2.204 -1.934 1.00 0.00 H new ATOM 58 N ASP A 5 24.010 -0.148 -1.300 1.00 0.00 N ATOM 59 CA ASP A 5 23.151 -0.217 -0.129 1.00 0.00 C ATOM 60 C ASP A 5 23.882 0.150 1.151 1.00 0.00 C ATOM 61 O ASP A 5 25.071 -0.134 1.317 1.00 0.00 O ATOM 62 CB ASP A 5 22.423 -1.557 -0.002 1.00 0.00 C ATOM 63 CG ASP A 5 21.189 -1.462 0.863 1.00 0.00 C ATOM 64 OD1 ASP A 5 20.881 -0.371 1.376 1.00 0.00 O1- ATOM 65 OD2 ASP A 5 20.453 -2.461 0.956 1.00 0.00 O ATOM 0 H ASP A 5 23.824 0.686 -1.857 1.00 0.00 H new ATOM 0 HA ASP A 5 22.382 0.540 -0.284 1.00 0.00 H new ATOM 0 HB2 ASP A 5 22.142 -1.910 -0.994 1.00 0.00 H new ATOM 0 HB3 ASP A 5 23.102 -2.298 0.419 1.00 0.00 H new ATOM 70 N VAL A 6 23.142 0.757 2.048 1.00 0.00 N ATOM 71 CA VAL A 6 23.609 1.295 3.297 1.00 0.00 C ATOM 72 C VAL A 6 22.507 2.106 3.916 1.00 0.00 C ATOM 73 O VAL A 6 22.456 2.289 5.131 1.00 0.00 O ATOM 74 CB VAL A 6 24.922 2.111 3.151 1.00 0.00 C ATOM 75 CG1 VAL A 6 24.750 3.409 2.367 1.00 0.00 C ATOM 76 CG2 VAL A 6 25.628 2.329 4.469 1.00 0.00 C ATOM 0 H VAL A 6 22.140 0.895 1.915 1.00 0.00 H new ATOM 0 HA VAL A 6 23.864 0.466 3.957 1.00 0.00 H new ATOM 0 HB VAL A 6 25.578 1.484 2.547 1.00 0.00 H new ATOM 0 HG11 VAL A 6 25.707 3.926 2.305 1.00 0.00 H new ATOM 0 HG12 VAL A 6 24.394 3.183 1.362 1.00 0.00 H new ATOM 0 HG13 VAL A 6 24.025 4.047 2.873 1.00 0.00 H new ATOM 0 HG21 VAL A 6 26.538 2.905 4.303 1.00 0.00 H new ATOM 0 HG22 VAL A 6 24.972 2.875 5.147 1.00 0.00 H new ATOM 0 HG23 VAL A 6 25.884 1.365 4.909 1.00 0.00 H new ATOM 86 N HIS A 7 21.626 2.563 3.079 1.00 0.00 N ATOM 87 CA HIS A 7 20.485 3.290 3.518 1.00 0.00 C ATOM 88 C HIS A 7 19.209 2.775 2.883 1.00 0.00 C ATOM 89 O HIS A 7 18.772 3.226 1.816 1.00 0.00 O ATOM 90 CB HIS A 7 20.647 4.823 3.407 1.00 0.00 C ATOM 91 CG HIS A 7 20.928 5.378 2.023 1.00 0.00 C ATOM 92 ND1 HIS A 7 20.183 6.366 1.431 1.00 0.00 N ATOM 93 CD2 HIS A 7 21.915 5.090 1.141 1.00 0.00 C ATOM 94 CE1 HIS A 7 20.722 6.643 0.244 1.00 0.00 C ATOM 95 NE2 HIS A 7 21.781 5.890 0.021 1.00 0.00 N ATOM 0 H HIS A 7 21.683 2.439 2.068 1.00 0.00 H new ATOM 0 HA HIS A 7 20.398 3.101 4.588 1.00 0.00 H new ATOM 0 HB2 HIS A 7 19.737 5.290 3.783 1.00 0.00 H new ATOM 0 HB3 HIS A 7 21.458 5.129 4.068 1.00 0.00 H new ATOM 0 HD2 HIS A 7 22.687 4.350 1.290 1.00 0.00 H new ATOM 0 HE1 HIS A 7 20.342 7.385 -0.443 1.00 0.00 H new ATOM 0 HE2 HIS A 7 22.378 5.896 -0.806 1.00 0.00 H new ATOM 103 N LYS A 8 18.684 1.775 3.497 1.00 0.00 N ATOM 104 CA LYS A 8 17.426 1.193 3.084 1.00 0.00 C ATOM 105 C LYS A 8 16.241 1.847 3.746 1.00 0.00 C ATOM 106 O LYS A 8 15.872 1.513 4.861 1.00 0.00 O ATOM 107 CB LYS A 8 17.360 -0.323 3.280 1.00 0.00 C ATOM 108 CG LYS A 8 17.790 -1.147 2.086 1.00 0.00 C ATOM 109 CD LYS A 8 16.861 -0.914 0.894 1.00 0.00 C ATOM 110 CE LYS A 8 17.205 -1.813 -0.281 1.00 0.00 C ATOM 111 NZ LYS A 8 18.584 -1.610 -0.751 1.00 0.00 N1+ ATOM 0 H LYS A 8 19.107 1.323 4.308 1.00 0.00 H new ATOM 0 HA LYS A 8 17.376 1.387 2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.987 -0.591 4.131 1.00 0.00 H new ATOM 0 HB3 LYS A 8 16.337 -0.595 3.540 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.812 -0.888 1.811 1.00 0.00 H new ATOM 0 HG3 LYS A 8 17.789 -2.204 2.351 1.00 0.00 H new ATOM 0 HD2 LYS A 8 15.830 -1.094 1.198 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.925 0.129 0.583 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.072 -2.855 0.010 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.512 -1.619 -1.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 18.698 -2.042 -1.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 18.784 -0.591 -0.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 19.247 -2.053 -0.084 1.00 0.00 H new ATOM 125 N LYS A 9 15.697 2.811 3.085 1.00 0.00 N ATOM 126 CA LYS A 9 14.460 3.417 3.500 1.00 0.00 C ATOM 127 C LYS A 9 13.332 2.907 2.663 1.00 0.00 C ATOM 128 O LYS A 9 13.502 2.606 1.473 1.00 0.00 O ATOM 129 CB LYS A 9 14.479 4.935 3.346 1.00 0.00 C ATOM 130 CG LYS A 9 15.328 5.712 4.328 1.00 0.00 C ATOM 131 CD LYS A 9 15.244 7.191 3.982 1.00 0.00 C ATOM 132 CE LYS A 9 15.843 8.091 5.056 1.00 0.00 C ATOM 133 NZ LYS A 9 17.259 7.796 5.331 1.00 0.00 N1+ ATOM 0 H LYS A 9 16.094 3.210 2.234 1.00 0.00 H new ATOM 0 HA LYS A 9 14.330 3.160 4.551 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.824 5.170 2.339 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.454 5.297 3.424 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.979 5.542 5.346 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.363 5.372 4.285 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.761 7.367 3.039 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.200 7.464 3.829 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.748 9.131 4.745 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.269 7.980 5.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 17.615 8.450 6.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 17.350 6.818 5.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 17.813 7.911 4.459 1.00 0.00 H new ATOM 147 N CYS A 10 12.211 2.756 3.293 1.00 0.00 N ATOM 148 CA CYS A 10 10.974 2.559 2.600 1.00 0.00 C ATOM 149 C CYS A 10 10.727 3.837 1.847 1.00 0.00 C ATOM 150 O CYS A 10 10.718 4.896 2.460 1.00 0.00 O ATOM 151 CB CYS A 10 9.871 2.386 3.619 1.00 0.00 C ATOM 152 SG CYS A 10 8.155 2.234 2.980 1.00 0.00 S ATOM 0 H CYS A 10 12.125 2.766 4.309 1.00 0.00 H new ATOM 0 HA CYS A 10 11.004 1.689 1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.092 1.496 4.209 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.904 3.236 4.300 1.00 0.00 H new ATOM 157 N PRO A 11 10.532 3.791 0.537 1.00 0.00 N ATOM 158 CA PRO A 11 10.301 5.000 -0.238 1.00 0.00 C ATOM 159 C PRO A 11 9.015 5.724 0.195 1.00 0.00 C ATOM 160 O PRO A 11 8.839 6.908 -0.067 1.00 0.00 O ATOM 161 CB PRO A 11 10.190 4.504 -1.689 1.00 0.00 C ATOM 162 CG PRO A 11 9.965 3.031 -1.601 1.00 0.00 C ATOM 163 CD PRO A 11 10.552 2.577 -0.300 1.00 0.00 C ATOM 0 HA PRO A 11 11.100 5.728 -0.100 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.366 4.995 -2.208 1.00 0.00 H new ATOM 0 HB3 PRO A 11 11.098 4.728 -2.249 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.901 2.800 -1.646 1.00 0.00 H new ATOM 0 HG3 PRO A 11 10.438 2.518 -2.438 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.965 1.774 0.145 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.565 2.197 -0.429 1.00 0.00 H new ATOM 171 N LEU A 12 8.135 5.009 0.884 1.00 0.00 N ATOM 172 CA LEU A 12 6.881 5.590 1.301 1.00 0.00 C ATOM 173 C LEU A 12 6.944 6.127 2.748 1.00 0.00 C ATOM 174 O LEU A 12 6.788 7.327 2.973 1.00 0.00 O ATOM 175 CB LEU A 12 5.710 4.600 1.151 1.00 0.00 C ATOM 176 CG LEU A 12 5.602 3.808 -0.172 1.00 0.00 C ATOM 177 CD1 LEU A 12 5.960 4.640 -1.395 1.00 0.00 C ATOM 178 CD2 LEU A 12 6.388 2.520 -0.116 1.00 0.00 C ATOM 0 H LEU A 12 8.271 4.036 1.160 1.00 0.00 H new ATOM 0 HA LEU A 12 6.700 6.434 0.635 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.772 3.881 1.968 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.782 5.156 1.286 1.00 0.00 H new ATOM 0 HG LEU A 12 4.550 3.546 -0.286 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.865 4.028 -2.292 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.285 5.493 -1.465 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.987 4.995 -1.306 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.288 1.991 -1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.439 2.743 0.066 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.005 1.895 0.691 1.00 0.00 H new ATOM 190 N CYS A 13 7.216 5.252 3.735 1.00 0.00 N ATOM 191 CA CYS A 13 7.161 5.702 5.146 1.00 0.00 C ATOM 192 C CYS A 13 8.514 6.132 5.682 1.00 0.00 C ATOM 193 O CYS A 13 8.628 6.657 6.801 1.00 0.00 O ATOM 194 CB CYS A 13 6.516 4.663 6.069 1.00 0.00 C ATOM 195 SG CYS A 13 7.439 3.118 6.374 1.00 0.00 S ATOM 0 H CYS A 13 7.465 4.273 3.597 1.00 0.00 H new ATOM 0 HA CYS A 13 6.520 6.584 5.141 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.329 5.139 7.032 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.545 4.398 5.650 1.00 0.00 H new ATOM 200 N GLU A 14 9.524 5.864 4.889 1.00 0.00 N ATOM 201 CA GLU A 14 10.925 6.212 5.173 1.00 0.00 C ATOM 202 C GLU A 14 11.503 5.463 6.365 1.00 0.00 C ATOM 203 O GLU A 14 12.551 5.828 6.886 1.00 0.00 O ATOM 204 CB GLU A 14 11.103 7.716 5.289 1.00 0.00 C ATOM 205 CG GLU A 14 10.856 8.431 3.981 1.00 0.00 C ATOM 206 CD GLU A 14 10.869 9.909 4.129 1.00 0.00 C ATOM 207 OE1 GLU A 14 11.923 10.476 4.413 1.00 0.00 O ATOM 208 OE2 GLU A 14 9.807 10.544 3.928 1.00 0.00 O1- ATOM 0 H GLU A 14 9.406 5.383 3.997 1.00 0.00 H new ATOM 0 HA GLU A 14 11.510 5.876 4.317 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.419 8.102 6.045 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.114 7.933 5.633 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.617 8.135 3.259 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.894 8.118 3.576 1.00 0.00 H new ATOM 215 N LEU A 15 10.829 4.396 6.762 1.00 0.00 N ATOM 216 CA LEU A 15 11.311 3.511 7.802 1.00 0.00 C ATOM 217 C LEU A 15 12.574 2.838 7.287 1.00 0.00 C ATOM 218 O LEU A 15 12.650 2.484 6.096 1.00 0.00 O ATOM 219 CB LEU A 15 10.197 2.497 8.153 1.00 0.00 C ATOM 220 CG LEU A 15 10.439 1.484 9.286 1.00 0.00 C ATOM 221 CD1 LEU A 15 9.116 0.952 9.758 1.00 0.00 C ATOM 222 CD2 LEU A 15 11.272 0.308 8.814 1.00 0.00 C ATOM 0 H LEU A 15 9.929 4.121 6.369 1.00 0.00 H new ATOM 0 HA LEU A 15 11.557 4.048 8.718 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.302 3.066 8.406 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.970 1.932 7.249 1.00 0.00 H new ATOM 0 HG LEU A 15 10.972 1.998 10.086 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.278 0.233 10.561 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.503 1.775 10.126 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.605 0.461 8.930 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.422 -0.386 9.641 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.754 -0.202 8.002 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.239 0.666 8.460 1.00 0.00 H new ATOM 234 N MET A 16 13.547 2.685 8.148 1.00 0.00 N ATOM 235 CA MET A 16 14.817 2.182 7.764 1.00 0.00 C ATOM 236 C MET A 16 14.948 0.695 8.033 1.00 0.00 C ATOM 237 O MET A 16 14.644 0.206 9.130 1.00 0.00 O ATOM 238 CB MET A 16 15.920 2.950 8.479 1.00 0.00 C ATOM 239 CG MET A 16 17.296 2.521 8.063 1.00 0.00 C ATOM 240 SD MET A 16 18.621 3.537 8.757 1.00 0.00 S ATOM 241 CE MET A 16 18.393 3.257 10.515 1.00 0.00 C ATOM 0 H MET A 16 13.468 2.911 9.140 1.00 0.00 H new ATOM 0 HA MET A 16 14.916 2.324 6.688 1.00 0.00 H new ATOM 0 HB2 MET A 16 15.802 4.015 8.280 1.00 0.00 H new ATOM 0 HB3 MET A 16 15.812 2.813 9.555 1.00 0.00 H new ATOM 0 HG2 MET A 16 17.450 1.485 8.365 1.00 0.00 H new ATOM 0 HG3 MET A 16 17.361 2.549 6.975 1.00 0.00 H new ATOM 0 HE1 MET A 16 19.256 3.640 11.059 1.00 0.00 H new ATOM 0 HE2 MET A 16 17.493 3.772 10.852 1.00 0.00 H new ATOM 0 HE3 MET A 16 18.291 2.188 10.703 1.00 0.00 H new ATOM 251 N PHE A 17 15.387 0.003 7.040 1.00 0.00 N ATOM 252 CA PHE A 17 15.653 -1.400 7.110 1.00 0.00 C ATOM 253 C PHE A 17 17.149 -1.565 7.041 1.00 0.00 C ATOM 254 O PHE A 17 17.830 -0.688 6.507 1.00 0.00 O ATOM 255 CB PHE A 17 15.041 -2.119 5.905 1.00 0.00 C ATOM 256 CG PHE A 17 13.584 -1.900 5.726 1.00 0.00 C ATOM 257 CD1 PHE A 17 12.672 -2.609 6.476 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.125 -0.983 4.803 1.00 0.00 C ATOM 259 CE1 PHE A 17 11.327 -2.410 6.310 1.00 0.00 C ATOM 260 CE2 PHE A 17 11.783 -0.779 4.633 1.00 0.00 C ATOM 261 CZ PHE A 17 10.885 -1.492 5.388 1.00 0.00 C ATOM 0 H PHE A 17 15.579 0.408 6.124 1.00 0.00 H new ATOM 0 HA PHE A 17 15.231 -1.817 8.024 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.557 -1.791 5.003 1.00 0.00 H new ATOM 0 HB3 PHE A 17 15.224 -3.189 6.006 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.021 -3.329 7.202 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.831 -0.421 4.210 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.618 -2.971 6.900 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.431 -0.060 3.908 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.825 -1.330 5.257 1.00 0.00 H new ATOM 271 N PRO A 18 17.700 -2.634 7.588 1.00 0.00 N ATOM 272 CA PRO A 18 19.117 -2.901 7.451 1.00 0.00 C ATOM 273 C PRO A 18 19.449 -3.271 5.990 1.00 0.00 C ATOM 274 O PRO A 18 18.609 -3.816 5.289 1.00 0.00 O ATOM 275 CB PRO A 18 19.343 -4.108 8.372 1.00 0.00 C ATOM 276 CG PRO A 18 18.015 -4.762 8.475 1.00 0.00 C ATOM 277 CD PRO A 18 17.011 -3.656 8.403 1.00 0.00 C ATOM 0 HA PRO A 18 19.743 -2.046 7.707 1.00 0.00 H new ATOM 0 HB2 PRO A 18 20.087 -4.788 7.957 1.00 0.00 H new ATOM 0 HB3 PRO A 18 19.707 -3.796 9.351 1.00 0.00 H new ATOM 0 HG2 PRO A 18 17.867 -5.478 7.666 1.00 0.00 H new ATOM 0 HG3 PRO A 18 17.922 -5.314 9.410 1.00 0.00 H new ATOM 0 HD2 PRO A 18 16.082 -3.984 7.937 1.00 0.00 H new ATOM 0 HD3 PRO A 18 16.755 -3.278 9.393 1.00 0.00 H new ATOM 285 N PRO A 19 20.658 -2.977 5.504 1.00 0.00 N ATOM 286 CA PRO A 19 21.097 -3.346 4.130 1.00 0.00 C ATOM 287 C PRO A 19 21.161 -4.852 3.900 1.00 0.00 C ATOM 288 O PRO A 19 21.472 -5.322 2.796 1.00 0.00 O ATOM 289 CB PRO A 19 22.489 -2.731 4.011 1.00 0.00 C ATOM 290 CG PRO A 19 22.556 -1.712 5.090 1.00 0.00 C ATOM 291 CD PRO A 19 21.676 -2.199 6.198 1.00 0.00 C ATOM 0 HA PRO A 19 20.389 -2.984 3.384 1.00 0.00 H new ATOM 0 HB2 PRO A 19 23.265 -3.486 4.133 1.00 0.00 H new ATOM 0 HB3 PRO A 19 22.637 -2.278 3.031 1.00 0.00 H new ATOM 0 HG2 PRO A 19 23.581 -1.584 5.438 1.00 0.00 H new ATOM 0 HG3 PRO A 19 22.219 -0.741 4.727 1.00 0.00 H new ATOM 0 HD2 PRO A 19 22.230 -2.808 6.912 1.00 0.00 H new ATOM 0 HD3 PRO A 19 21.238 -1.372 6.756 1.00 0.00 H new ATOM 299 N ASN A 20 20.900 -5.608 4.923 1.00 0.00 N ATOM 300 CA ASN A 20 20.861 -7.035 4.786 1.00 0.00 C ATOM 301 C ASN A 20 19.412 -7.528 4.721 1.00 0.00 C ATOM 302 O ASN A 20 19.158 -8.736 4.752 1.00 0.00 O ATOM 303 CB ASN A 20 21.633 -7.750 5.911 1.00 0.00 C ATOM 304 CG ASN A 20 20.985 -7.619 7.278 1.00 0.00 C ATOM 305 OD1 ASN A 20 21.247 -6.675 8.008 1.00 0.00 O ATOM 306 ND2 ASN A 20 20.173 -8.578 7.646 1.00 0.00 N ATOM 0 H ASN A 20 20.710 -5.262 5.863 1.00 0.00 H new ATOM 0 HA ASN A 20 21.360 -7.285 3.850 1.00 0.00 H new ATOM 0 HB2 ASN A 20 21.723 -8.807 5.662 1.00 0.00 H new ATOM 0 HB3 ASN A 20 22.644 -7.346 5.958 1.00 0.00 H new ATOM 0 HD21 ASN A 20 19.737 -8.551 8.568 1.00 0.00 H new ATOM 0 HD22 ASN A 20 19.976 -9.352 7.011 1.00 0.00 H new ATOM 313 N TYR A 21 18.470 -6.588 4.645 1.00 0.00 N ATOM 314 CA TYR A 21 17.081 -6.874 4.567 1.00 0.00 C ATOM 315 C TYR A 21 16.739 -7.606 3.296 1.00 0.00 C ATOM 316 O TYR A 21 17.435 -7.515 2.275 1.00 0.00 O ATOM 317 CB TYR A 21 16.275 -5.593 4.681 1.00 0.00 C ATOM 318 CG TYR A 21 14.839 -5.779 5.025 1.00 0.00 C ATOM 319 CD1 TYR A 21 14.495 -6.111 6.304 1.00 0.00 C ATOM 320 CD2 TYR A 21 13.844 -5.629 4.088 1.00 0.00 C ATOM 321 CE1 TYR A 21 13.181 -6.299 6.665 1.00 0.00 C ATOM 322 CE2 TYR A 21 12.518 -5.813 4.424 1.00 0.00 C ATOM 323 CZ TYR A 21 12.191 -6.149 5.717 1.00 0.00 C ATOM 324 OH TYR A 21 10.869 -6.339 6.070 1.00 0.00 O ATOM 0 H TYR A 21 18.681 -5.590 4.637 1.00 0.00 H new ATOM 0 HA TYR A 21 16.824 -7.527 5.401 1.00 0.00 H new ATOM 0 HB2 TYR A 21 16.735 -4.959 5.439 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.339 -5.056 3.735 1.00 0.00 H new ATOM 0 HD1 TYR A 21 15.270 -6.228 7.047 1.00 0.00 H new ATOM 0 HD2 TYR A 21 14.104 -5.363 3.074 1.00 0.00 H new ATOM 0 HE1 TYR A 21 12.927 -6.562 7.681 1.00 0.00 H new ATOM 0 HE2 TYR A 21 11.745 -5.694 3.679 1.00 0.00 H new ATOM 0 HH TYR A 21 10.297 -6.195 5.287 1.00 0.00 H new ATOM 334 N ASP A 22 15.696 -8.324 3.395 1.00 0.00 N ATOM 335 CA ASP A 22 15.191 -9.164 2.350 1.00 0.00 C ATOM 336 C ASP A 22 14.571 -8.342 1.261 1.00 0.00 C ATOM 337 O ASP A 22 13.785 -7.429 1.504 1.00 0.00 O ATOM 338 CB ASP A 22 14.155 -10.119 2.876 1.00 0.00 C ATOM 339 CG ASP A 22 13.708 -11.115 1.845 1.00 0.00 C ATOM 340 OD1 ASP A 22 14.384 -12.127 1.673 1.00 0.00 O1- ATOM 341 OD2 ASP A 22 12.682 -10.890 1.186 1.00 0.00 O ATOM 0 H ASP A 22 15.130 -8.356 4.243 1.00 0.00 H new ATOM 0 HA ASP A 22 16.036 -9.727 1.953 1.00 0.00 H new ATOM 0 HB2 ASP A 22 14.561 -10.651 3.737 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.292 -9.554 3.228 1.00 0.00 H new ATOM 346 N GLN A 23 14.898 -8.713 0.096 1.00 0.00 N ATOM 347 CA GLN A 23 14.473 -8.065 -1.126 1.00 0.00 C ATOM 348 C GLN A 23 12.981 -8.148 -1.346 1.00 0.00 C ATOM 349 O GLN A 23 12.335 -7.139 -1.651 1.00 0.00 O ATOM 350 CB GLN A 23 15.202 -8.678 -2.307 1.00 0.00 C ATOM 351 CG GLN A 23 16.529 -8.026 -2.652 1.00 0.00 C ATOM 352 CD GLN A 23 17.464 -7.855 -1.473 1.00 0.00 C ATOM 353 OE1 GLN A 23 18.250 -8.740 -1.159 1.00 0.00 O ATOM 354 NE2 GLN A 23 17.402 -6.708 -0.834 1.00 0.00 N ATOM 0 H GLN A 23 15.502 -9.518 -0.071 1.00 0.00 H new ATOM 0 HA GLN A 23 14.722 -7.008 -1.033 1.00 0.00 H new ATOM 0 HB2 GLN A 23 15.377 -9.734 -2.099 1.00 0.00 H new ATOM 0 HB3 GLN A 23 14.552 -8.629 -3.181 1.00 0.00 H new ATOM 0 HG2 GLN A 23 17.028 -8.626 -3.413 1.00 0.00 H new ATOM 0 HG3 GLN A 23 16.336 -7.048 -3.093 1.00 0.00 H new ATOM 0 HE21 GLN A 23 16.733 -5.996 -1.127 1.00 0.00 H new ATOM 0 HE22 GLN A 23 18.023 -6.530 -0.045 1.00 0.00 H new ATOM 363 N SER A 24 12.438 -9.309 -1.142 1.00 0.00 N ATOM 364 CA SER A 24 11.040 -9.548 -1.426 1.00 0.00 C ATOM 365 C SER A 24 10.189 -8.924 -0.334 1.00 0.00 C ATOM 366 O SER A 24 9.165 -8.293 -0.604 1.00 0.00 O ATOM 367 CB SER A 24 10.790 -11.044 -1.527 1.00 0.00 C ATOM 368 OG SER A 24 11.716 -11.640 -2.434 1.00 0.00 O ATOM 0 H SER A 24 12.940 -10.118 -0.777 1.00 0.00 H new ATOM 0 HA SER A 24 10.769 -9.091 -2.378 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.887 -11.503 -0.543 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.770 -11.227 -1.865 1.00 0.00 H new ATOM 0 HG SER A 24 11.546 -12.604 -2.489 1.00 0.00 H new ATOM 374 N LYS A 25 10.649 -9.065 0.893 1.00 0.00 N ATOM 375 CA LYS A 25 9.995 -8.475 2.043 1.00 0.00 C ATOM 376 C LYS A 25 10.009 -6.950 1.980 1.00 0.00 C ATOM 377 O LYS A 25 9.089 -6.298 2.470 1.00 0.00 O ATOM 378 CB LYS A 25 10.608 -9.002 3.338 1.00 0.00 C ATOM 379 CG LYS A 25 9.842 -10.139 3.992 1.00 0.00 C ATOM 380 CD LYS A 25 9.727 -11.367 3.099 1.00 0.00 C ATOM 381 CE LYS A 25 8.854 -12.438 3.738 1.00 0.00 C ATOM 382 NZ LYS A 25 7.455 -11.981 3.928 1.00 0.00 N1+ ATOM 0 H LYS A 25 11.491 -9.594 1.121 1.00 0.00 H new ATOM 0 HA LYS A 25 8.947 -8.775 2.027 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.624 -9.339 3.131 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.684 -8.179 4.048 1.00 0.00 H new ATOM 0 HG2 LYS A 25 10.338 -10.417 4.922 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.843 -9.793 4.256 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.307 -11.080 2.135 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.720 -11.772 2.906 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.861 -13.331 3.113 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.276 -12.721 4.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.840 -12.804 4.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.406 -11.346 4.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.138 -11.472 3.078 1.00 0.00 H new ATOM 396 N PHE A 26 11.034 -6.395 1.355 1.00 0.00 N ATOM 397 CA PHE A 26 11.112 -4.956 1.138 1.00 0.00 C ATOM 398 C PHE A 26 9.994 -4.531 0.197 1.00 0.00 C ATOM 399 O PHE A 26 9.242 -3.610 0.484 1.00 0.00 O ATOM 400 CB PHE A 26 12.488 -4.574 0.555 1.00 0.00 C ATOM 401 CG PHE A 26 12.639 -3.113 0.215 1.00 0.00 C ATOM 402 CD1 PHE A 26 12.692 -2.152 1.211 1.00 0.00 C ATOM 403 CD2 PHE A 26 12.707 -2.704 -1.107 1.00 0.00 C ATOM 404 CE1 PHE A 26 12.813 -0.811 0.896 1.00 0.00 C ATOM 405 CE2 PHE A 26 12.823 -1.365 -1.430 1.00 0.00 C ATOM 406 CZ PHE A 26 12.877 -0.418 -0.426 1.00 0.00 C ATOM 0 H PHE A 26 11.828 -6.920 0.987 1.00 0.00 H new ATOM 0 HA PHE A 26 10.995 -4.439 2.090 1.00 0.00 H new ATOM 0 HB2 PHE A 26 13.261 -4.849 1.272 1.00 0.00 H new ATOM 0 HB3 PHE A 26 12.664 -5.164 -0.345 1.00 0.00 H new ATOM 0 HD1 PHE A 26 12.638 -2.454 2.247 1.00 0.00 H new ATOM 0 HD2 PHE A 26 12.669 -3.441 -1.895 1.00 0.00 H new ATOM 0 HE1 PHE A 26 12.857 -0.072 1.683 1.00 0.00 H new ATOM 0 HE2 PHE A 26 12.871 -1.060 -2.465 1.00 0.00 H new ATOM 0 HZ PHE A 26 12.969 0.629 -0.675 1.00 0.00 H new ATOM 416 N GLU A 27 9.859 -5.264 -0.887 1.00 0.00 N ATOM 417 CA GLU A 27 8.860 -5.003 -1.911 1.00 0.00 C ATOM 418 C GLU A 27 7.462 -5.204 -1.368 1.00 0.00 C ATOM 419 O GLU A 27 6.557 -4.435 -1.665 1.00 0.00 O ATOM 420 CB GLU A 27 9.106 -5.890 -3.110 1.00 0.00 C ATOM 421 CG GLU A 27 10.449 -5.639 -3.746 1.00 0.00 C ATOM 422 CD GLU A 27 10.709 -6.522 -4.919 1.00 0.00 C ATOM 423 OE1 GLU A 27 10.116 -6.287 -5.990 1.00 0.00 O1- ATOM 424 OE2 GLU A 27 11.517 -7.448 -4.810 1.00 0.00 O ATOM 0 H GLU A 27 10.448 -6.072 -1.089 1.00 0.00 H new ATOM 0 HA GLU A 27 8.946 -3.962 -2.223 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.041 -6.934 -2.805 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.321 -5.724 -3.848 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.507 -4.597 -4.062 1.00 0.00 H new ATOM 0 HG3 GLU A 27 11.232 -5.791 -3.003 1.00 0.00 H new ATOM 431 N GLU A 28 7.308 -6.213 -0.536 1.00 0.00 N ATOM 432 CA GLU A 28 6.047 -6.488 0.147 1.00 0.00 C ATOM 433 C GLU A 28 5.714 -5.424 1.116 1.00 0.00 C ATOM 434 O GLU A 28 4.545 -5.198 1.419 1.00 0.00 O ATOM 435 CB GLU A 28 6.048 -7.854 0.798 1.00 0.00 C ATOM 436 CG GLU A 28 5.878 -9.004 -0.174 1.00 0.00 C ATOM 437 CD GLU A 28 4.516 -8.996 -0.825 1.00 0.00 C ATOM 438 OE1 GLU A 28 3.531 -9.441 -0.173 1.00 0.00 O1- ATOM 439 OE2 GLU A 28 4.386 -8.553 -1.980 1.00 0.00 O ATOM 0 H GLU A 28 8.053 -6.872 -0.309 1.00 0.00 H new ATOM 0 HA GLU A 28 5.264 -6.495 -0.611 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.985 -7.986 1.339 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.246 -7.894 1.535 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.648 -8.946 -0.943 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.023 -9.948 0.352 1.00 0.00 H new ATOM 446 N HIS A 29 6.702 -4.749 1.578 1.00 0.00 N ATOM 447 CA HIS A 29 6.461 -3.670 2.441 1.00 0.00 C ATOM 448 C HIS A 29 6.113 -2.433 1.610 1.00 0.00 C ATOM 449 O HIS A 29 5.210 -1.703 1.960 1.00 0.00 O ATOM 450 CB HIS A 29 7.611 -3.478 3.452 1.00 0.00 C ATOM 451 CG HIS A 29 7.553 -2.261 4.354 1.00 0.00 C ATOM 452 ND1 HIS A 29 7.383 -2.311 5.735 1.00 0.00 N ATOM 453 CD2 HIS A 29 7.817 -1.005 4.079 1.00 0.00 C ATOM 454 CE1 HIS A 29 7.559 -1.051 6.222 1.00 0.00 C ATOM 455 NE2 HIS A 29 7.831 -0.202 5.240 1.00 0.00 N ATOM 0 H HIS A 29 7.684 -4.931 1.368 1.00 0.00 H new ATOM 0 HA HIS A 29 5.596 -3.875 3.072 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.654 -4.364 4.085 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.547 -3.439 2.894 1.00 0.00 H new ATOM 0 HD1 HIS A 29 7.165 -3.143 6.284 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.002 -0.630 3.083 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.487 -0.780 7.265 1.00 0.00 H new ATOM 463 N VAL A 30 6.794 -2.248 0.480 1.00 0.00 N ATOM 464 CA VAL A 30 6.468 -1.138 -0.447 1.00 0.00 C ATOM 465 C VAL A 30 5.019 -1.273 -0.902 1.00 0.00 C ATOM 466 O VAL A 30 4.232 -0.343 -0.776 1.00 0.00 O ATOM 467 CB VAL A 30 7.429 -1.113 -1.688 1.00 0.00 C ATOM 468 CG1 VAL A 30 7.102 0.034 -2.638 1.00 0.00 C ATOM 469 CG2 VAL A 30 8.876 -1.003 -1.243 1.00 0.00 C ATOM 0 H VAL A 30 7.568 -2.839 0.177 1.00 0.00 H new ATOM 0 HA VAL A 30 6.604 -0.196 0.085 1.00 0.00 H new ATOM 0 HB VAL A 30 7.282 -2.051 -2.223 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.791 0.014 -3.483 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.080 -0.074 -3.001 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.202 0.983 -2.111 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.526 -0.987 -2.118 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.013 -0.084 -0.673 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.130 -1.859 -0.618 1.00 0.00 H new ATOM 479 N GLU A 31 4.665 -2.466 -1.307 1.00 0.00 N ATOM 480 CA GLU A 31 3.334 -2.772 -1.789 1.00 0.00 C ATOM 481 C GLU A 31 2.311 -2.907 -0.647 1.00 0.00 C ATOM 482 O GLU A 31 1.141 -3.138 -0.886 1.00 0.00 O ATOM 483 CB GLU A 31 3.389 -4.013 -2.663 1.00 0.00 C ATOM 484 CG GLU A 31 4.217 -3.786 -3.917 1.00 0.00 C ATOM 485 CD GLU A 31 4.488 -5.035 -4.717 1.00 0.00 C ATOM 486 OE1 GLU A 31 3.623 -5.924 -4.790 1.00 0.00 O ATOM 487 OE2 GLU A 31 5.577 -5.136 -5.327 1.00 0.00 O1- ATOM 0 H GLU A 31 5.298 -3.266 -1.313 1.00 0.00 H new ATOM 0 HA GLU A 31 2.983 -1.935 -2.392 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.812 -4.840 -2.093 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.377 -4.305 -2.944 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.702 -3.066 -4.553 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.169 -3.337 -3.633 1.00 0.00 H new ATOM 494 N SER A 32 2.769 -2.781 0.582 1.00 0.00 N ATOM 495 CA SER A 32 1.879 -2.762 1.719 1.00 0.00 C ATOM 496 C SER A 32 1.424 -1.317 1.932 1.00 0.00 C ATOM 497 O SER A 32 0.365 -1.049 2.530 1.00 0.00 O ATOM 498 CB SER A 32 2.586 -3.307 2.965 1.00 0.00 C ATOM 499 OG SER A 32 1.690 -3.496 4.046 1.00 0.00 O ATOM 0 H SER A 32 3.757 -2.690 0.817 1.00 0.00 H new ATOM 0 HA SER A 32 1.014 -3.400 1.536 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.067 -4.255 2.723 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.375 -2.617 3.265 1.00 0.00 H new ATOM 0 HG SER A 32 2.180 -3.846 4.820 1.00 0.00 H new ATOM 505 N HIS A 33 2.254 -0.381 1.468 1.00 0.00 N ATOM 506 CA HIS A 33 1.903 1.031 1.496 1.00 0.00 C ATOM 507 C HIS A 33 0.926 1.352 0.428 1.00 0.00 C ATOM 508 O HIS A 33 0.113 2.270 0.572 1.00 0.00 O ATOM 509 CB HIS A 33 3.121 1.915 1.416 1.00 0.00 C ATOM 510 CG HIS A 33 3.882 1.886 2.682 1.00 0.00 C ATOM 511 ND1 HIS A 33 3.746 2.813 3.683 1.00 0.00 N ATOM 512 CD2 HIS A 33 4.678 0.931 3.165 1.00 0.00 C ATOM 513 CE1 HIS A 33 4.449 2.376 4.725 1.00 0.00 C ATOM 514 NE2 HIS A 33 5.039 1.226 4.455 1.00 0.00 N ATOM 0 H HIS A 33 3.172 -0.580 1.070 1.00 0.00 H new ATOM 0 HA HIS A 33 1.430 1.234 2.457 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.760 1.586 0.596 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.818 2.938 1.193 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.992 0.053 2.620 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.527 2.895 5.669 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.635 0.675 5.073 1.00 0.00 H new ATOM 522 N TRP A 34 1.023 0.626 -0.652 1.00 0.00 N ATOM 523 CA TRP A 34 0.097 0.636 -1.652 1.00 0.00 C ATOM 524 C TRP A 34 -1.191 0.073 -1.064 1.00 0.00 C ATOM 525 O TRP A 34 -1.201 -1.000 -0.461 1.00 0.00 O ATOM 526 CB TRP A 34 0.643 -0.256 -2.712 1.00 0.00 C ATOM 527 CG TRP A 34 1.828 0.216 -3.417 1.00 0.00 C ATOM 528 CD1 TRP A 34 2.818 1.027 -3.004 1.00 0.00 C ATOM 529 CD2 TRP A 34 2.153 -0.201 -4.674 1.00 0.00 C ATOM 530 NE1 TRP A 34 3.690 1.181 -4.007 1.00 0.00 N ATOM 531 CE2 TRP A 34 3.308 0.421 -5.059 1.00 0.00 C ATOM 532 CE3 TRP A 34 1.526 -1.033 -5.491 1.00 0.00 C ATOM 533 CZ2 TRP A 34 3.883 0.220 -6.313 1.00 0.00 C ATOM 534 CZ3 TRP A 34 2.045 -1.280 -6.746 1.00 0.00 C ATOM 535 CH2 TRP A 34 3.228 -0.642 -7.155 1.00 0.00 C ATOM 0 H TRP A 34 1.804 -0.006 -0.827 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.106 1.624 -2.065 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.878 -1.219 -2.259 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.143 -0.432 -3.447 1.00 0.00 H new ATOM 0 HD1 TRP A 34 2.896 1.479 -2.026 1.00 0.00 H new ATOM 0 HE1 TRP A 34 4.516 1.779 -3.982 1.00 0.00 H new ATOM 0 HE3 TRP A 34 0.613 -1.516 -5.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 4.796 0.717 -6.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 1.542 -1.964 -7.414 1.00 0.00 H new ATOM 0 HH2 TRP A 34 3.625 -0.832 -8.141 1.00 0.00 H new ATOM 546 N LYS A 35 -2.236 0.806 -1.212 1.00 0.00 N ATOM 547 CA LYS A 35 -3.481 0.488 -0.578 1.00 0.00 C ATOM 548 C LYS A 35 -4.208 -0.586 -1.284 1.00 0.00 C ATOM 549 O LYS A 35 -4.767 -0.405 -2.344 1.00 0.00 O ATOM 550 CB LYS A 35 -4.386 1.698 -0.292 1.00 0.00 C ATOM 551 CG LYS A 35 -3.818 2.755 0.658 1.00 0.00 C ATOM 552 CD LYS A 35 -2.696 3.519 0.009 1.00 0.00 C ATOM 553 CE LYS A 35 -2.145 4.635 0.882 1.00 0.00 C ATOM 554 NZ LYS A 35 -1.435 4.104 2.068 1.00 0.00 N1+ ATOM 0 H LYS A 35 -2.259 1.653 -1.780 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.197 0.111 0.405 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.623 2.181 -1.240 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.325 1.333 0.123 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.608 3.445 0.954 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.457 2.275 1.567 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.890 2.828 -0.237 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.050 3.943 -0.931 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.464 5.252 0.296 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.962 5.280 1.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.917 4.875 2.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.124 3.696 2.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.764 3.367 1.770 1.00 0.00 H new ATOM 568 N VAL A 36 -4.183 -1.673 -0.676 1.00 0.00 N ATOM 569 CA VAL A 36 -4.781 -2.857 -1.172 1.00 0.00 C ATOM 570 C VAL A 36 -6.193 -3.050 -0.612 1.00 0.00 C ATOM 571 O VAL A 36 -6.422 -2.994 0.605 1.00 0.00 O ATOM 572 CB VAL A 36 -3.872 -4.088 -0.885 1.00 0.00 C ATOM 573 CG1 VAL A 36 -3.630 -4.297 0.598 1.00 0.00 C ATOM 574 CG2 VAL A 36 -4.377 -5.353 -1.565 1.00 0.00 C ATOM 0 H VAL A 36 -3.728 -1.794 0.229 1.00 0.00 H new ATOM 0 HA VAL A 36 -4.882 -2.760 -2.253 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.903 -3.860 -1.329 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.991 -5.168 0.743 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.143 -3.416 1.015 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.582 -4.458 1.103 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -3.708 -6.182 -1.334 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -5.380 -5.584 -1.205 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -4.405 -5.200 -2.644 1.00 0.00 H new ATOM 584 N CYS A 37 -7.137 -3.211 -1.517 1.00 0.00 N ATOM 585 CA CYS A 37 -8.499 -3.467 -1.183 1.00 0.00 C ATOM 586 C CYS A 37 -8.591 -4.947 -0.950 1.00 0.00 C ATOM 587 O CYS A 37 -8.198 -5.698 -1.817 1.00 0.00 O ATOM 588 CB CYS A 37 -9.366 -3.092 -2.384 1.00 0.00 C ATOM 589 SG CYS A 37 -11.174 -3.380 -2.228 1.00 0.00 S ATOM 0 H CYS A 37 -6.962 -3.164 -2.521 1.00 0.00 H new ATOM 0 HA CYS A 37 -8.828 -2.902 -0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.208 -2.035 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.007 -3.650 -3.249 1.00 0.00 H new ATOM 594 N PRO A 38 -9.100 -5.397 0.184 1.00 0.00 N ATOM 595 CA PRO A 38 -9.201 -6.831 0.485 1.00 0.00 C ATOM 596 C PRO A 38 -10.066 -7.549 -0.547 1.00 0.00 C ATOM 597 O PRO A 38 -9.733 -8.625 -1.029 1.00 0.00 O ATOM 598 CB PRO A 38 -9.889 -6.866 1.854 1.00 0.00 C ATOM 599 CG PRO A 38 -9.675 -5.510 2.430 1.00 0.00 C ATOM 600 CD PRO A 38 -9.617 -4.568 1.269 1.00 0.00 C ATOM 0 HA PRO A 38 -8.230 -7.326 0.473 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.951 -7.089 1.756 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.459 -7.638 2.492 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.485 -5.243 3.108 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -8.751 -5.474 3.007 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -10.601 -4.163 1.031 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.964 -3.720 1.473 1.00 0.00 H new ATOM 608 N MET A 39 -11.139 -6.895 -0.926 1.00 0.00 N ATOM 609 CA MET A 39 -12.117 -7.457 -1.835 1.00 0.00 C ATOM 610 C MET A 39 -11.681 -7.382 -3.294 1.00 0.00 C ATOM 611 O MET A 39 -12.143 -8.158 -4.112 1.00 0.00 O ATOM 612 CB MET A 39 -13.480 -6.789 -1.660 1.00 0.00 C ATOM 613 CG MET A 39 -14.227 -7.134 -0.359 1.00 0.00 C ATOM 614 SD MET A 39 -13.400 -6.576 1.157 1.00 0.00 S ATOM 615 CE MET A 39 -13.438 -4.797 0.970 1.00 0.00 C ATOM 0 H MET A 39 -11.362 -5.951 -0.611 1.00 0.00 H new ATOM 0 HA MET A 39 -12.200 -8.512 -1.576 1.00 0.00 H new ATOM 0 HB2 MET A 39 -13.343 -5.708 -1.704 1.00 0.00 H new ATOM 0 HB3 MET A 39 -14.111 -7.065 -2.505 1.00 0.00 H new ATOM 0 HG2 MET A 39 -15.222 -6.691 -0.398 1.00 0.00 H new ATOM 0 HG3 MET A 39 -14.361 -8.215 -0.308 1.00 0.00 H new ATOM 0 HE1 MET A 39 -12.784 -4.339 1.712 1.00 0.00 H new ATOM 0 HE2 MET A 39 -13.096 -4.529 -0.030 1.00 0.00 H new ATOM 0 HE3 MET A 39 -14.457 -4.438 1.113 1.00 0.00 H new ATOM 625 N CYS A 40 -10.816 -6.445 -3.632 1.00 0.00 N ATOM 626 CA CYS A 40 -10.358 -6.350 -5.009 1.00 0.00 C ATOM 627 C CYS A 40 -8.996 -7.005 -5.173 1.00 0.00 C ATOM 628 O CYS A 40 -8.650 -7.474 -6.251 1.00 0.00 O ATOM 629 CB CYS A 40 -10.271 -4.902 -5.446 1.00 0.00 C ATOM 630 SG CYS A 40 -11.755 -4.077 -5.838 1.00 0.00 S ATOM 0 H CYS A 40 -10.423 -5.754 -2.993 1.00 0.00 H new ATOM 0 HA CYS A 40 -11.083 -6.872 -5.634 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.777 -4.342 -4.652 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -9.622 -4.855 -6.320 1.00 0.00 H new ATOM 635 N SER A 41 -8.232 -7.009 -4.083 1.00 0.00 N ATOM 636 CA SER A 41 -6.866 -7.488 -4.041 1.00 0.00 C ATOM 637 C SER A 41 -5.949 -6.604 -4.897 1.00 0.00 C ATOM 638 O SER A 41 -4.822 -6.979 -5.242 1.00 0.00 O ATOM 639 CB SER A 41 -6.786 -8.970 -4.398 1.00 0.00 C ATOM 640 OG SER A 41 -7.499 -9.748 -3.431 1.00 0.00 O ATOM 0 H SER A 41 -8.563 -6.667 -3.181 1.00 0.00 H new ATOM 0 HA SER A 41 -6.500 -7.408 -3.017 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.205 -9.136 -5.390 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.744 -9.287 -4.435 1.00 0.00 H new ATOM 0 HG SER A 41 -7.443 -10.697 -3.669 1.00 0.00 H new ATOM 646 N GLU A 42 -6.410 -5.377 -5.132 1.00 0.00 N ATOM 647 CA GLU A 42 -5.756 -4.442 -5.894 1.00 0.00 C ATOM 648 C GLU A 42 -5.232 -3.414 -5.009 1.00 0.00 C ATOM 649 O GLU A 42 -5.863 -3.005 -4.033 1.00 0.00 O ATOM 650 CB GLU A 42 -6.673 -3.828 -6.908 1.00 0.00 C ATOM 651 CG GLU A 42 -7.040 -4.743 -8.032 1.00 0.00 C ATOM 652 CD GLU A 42 -7.900 -4.058 -9.052 1.00 0.00 C ATOM 653 OE1 GLU A 42 -7.354 -3.445 -9.983 1.00 0.00 O1- ATOM 654 OE2 GLU A 42 -9.132 -4.111 -8.941 1.00 0.00 O ATOM 0 H GLU A 42 -7.296 -5.041 -4.756 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.945 -4.927 -6.437 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.584 -3.501 -6.407 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.198 -2.937 -7.319 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.133 -5.112 -8.511 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.567 -5.611 -7.636 1.00 0.00 H new ATOM 661 N GLN A 43 -4.117 -3.038 -5.366 1.00 0.00 N ATOM 662 CA GLN A 43 -3.296 -2.104 -4.684 1.00 0.00 C ATOM 663 C GLN A 43 -3.338 -0.773 -5.397 1.00 0.00 C ATOM 664 O GLN A 43 -3.196 -0.695 -6.625 1.00 0.00 O ATOM 665 CB GLN A 43 -1.891 -2.649 -4.697 1.00 0.00 C ATOM 666 CG GLN A 43 -1.759 -3.979 -3.995 1.00 0.00 C ATOM 667 CD GLN A 43 -0.340 -4.457 -3.902 1.00 0.00 C ATOM 668 OE1 GLN A 43 0.481 -4.171 -4.761 1.00 0.00 O ATOM 669 NE2 GLN A 43 -0.036 -5.177 -2.861 1.00 0.00 N ATOM 0 H GLN A 43 -3.681 -3.387 -6.219 1.00 0.00 H new ATOM 0 HA GLN A 43 -3.642 -1.956 -3.661 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.560 -2.757 -5.730 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -1.225 -1.928 -4.223 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -2.175 -3.896 -2.991 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -2.353 -4.723 -4.525 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -0.750 -5.395 -2.165 1.00 0.00 H new ATOM 0 HE22 GLN A 43 0.916 -5.524 -2.741 1.00 0.00 H new ATOM 678 N PHE A 44 -3.617 0.228 -4.649 1.00 0.00 N ATOM 679 CA PHE A 44 -3.632 1.591 -5.095 1.00 0.00 C ATOM 680 C PHE A 44 -2.316 2.222 -4.697 1.00 0.00 C ATOM 681 O PHE A 44 -1.703 1.770 -3.752 1.00 0.00 O ATOM 682 CB PHE A 44 -4.809 2.327 -4.434 1.00 0.00 C ATOM 683 CG PHE A 44 -6.163 1.873 -4.923 1.00 0.00 C ATOM 684 CD1 PHE A 44 -6.751 0.725 -4.417 1.00 0.00 C ATOM 685 CD2 PHE A 44 -6.837 2.581 -5.901 1.00 0.00 C ATOM 686 CE1 PHE A 44 -7.977 0.298 -4.869 1.00 0.00 C ATOM 687 CE2 PHE A 44 -8.068 2.154 -6.360 1.00 0.00 C ATOM 688 CZ PHE A 44 -8.636 1.013 -5.843 1.00 0.00 C ATOM 0 H PHE A 44 -3.854 0.127 -3.662 1.00 0.00 H new ATOM 0 HA PHE A 44 -3.756 1.650 -6.176 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -4.756 2.183 -3.355 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -4.706 3.396 -4.618 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -6.238 0.157 -3.655 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -6.396 3.478 -6.311 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -8.422 -0.597 -4.460 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -8.584 2.716 -7.124 1.00 0.00 H new ATOM 0 HZ PHE A 44 -9.598 0.678 -6.201 1.00 0.00 H new ATOM 698 N PRO A 45 -1.866 3.275 -5.380 1.00 0.00 N ATOM 699 CA PRO A 45 -0.567 3.883 -5.091 1.00 0.00 C ATOM 700 C PRO A 45 -0.533 4.500 -3.681 1.00 0.00 C ATOM 701 O PRO A 45 -1.579 4.817 -3.104 1.00 0.00 O ATOM 702 CB PRO A 45 -0.432 4.966 -6.174 1.00 0.00 C ATOM 703 CG PRO A 45 -1.826 5.271 -6.590 1.00 0.00 C ATOM 704 CD PRO A 45 -2.584 3.990 -6.454 1.00 0.00 C ATOM 0 HA PRO A 45 0.249 3.160 -5.106 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.067 5.854 -5.784 1.00 0.00 H new ATOM 0 HB3 PRO A 45 0.162 4.610 -7.016 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -2.259 6.050 -5.962 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.856 5.636 -7.617 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -3.627 4.167 -6.190 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.582 3.422 -7.384 1.00 0.00 H new ATOM 712 N PRO A 46 0.656 4.673 -3.101 1.00 0.00 N ATOM 713 CA PRO A 46 0.806 5.240 -1.751 1.00 0.00 C ATOM 714 C PRO A 46 0.385 6.710 -1.716 1.00 0.00 C ATOM 715 O PRO A 46 0.042 7.254 -0.670 1.00 0.00 O ATOM 716 CB PRO A 46 2.307 5.131 -1.485 1.00 0.00 C ATOM 717 CG PRO A 46 2.926 5.047 -2.832 1.00 0.00 C ATOM 718 CD PRO A 46 1.951 4.332 -3.703 1.00 0.00 C ATOM 0 HA PRO A 46 0.188 4.725 -1.016 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.675 5.996 -0.934 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.540 4.250 -0.887 1.00 0.00 H new ATOM 0 HG2 PRO A 46 3.139 6.042 -3.224 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.874 4.511 -2.790 1.00 0.00 H new ATOM 0 HD2 PRO A 46 2.015 4.666 -4.739 1.00 0.00 H new ATOM 0 HD3 PRO A 46 2.125 3.256 -3.704 1.00 0.00 H new ATOM 726 N ASP A 47 0.393 7.321 -2.881 1.00 0.00 N ATOM 727 CA ASP A 47 0.058 8.721 -3.060 1.00 0.00 C ATOM 728 C ASP A 47 -1.418 8.898 -3.411 1.00 0.00 C ATOM 729 O ASP A 47 -1.837 9.960 -3.869 1.00 0.00 O ATOM 730 CB ASP A 47 0.957 9.349 -4.138 1.00 0.00 C ATOM 731 CG ASP A 47 0.828 8.694 -5.502 1.00 0.00 C ATOM 732 OD1 ASP A 47 1.308 7.559 -5.674 1.00 0.00 O ATOM 733 OD2 ASP A 47 0.286 9.320 -6.439 1.00 0.00 O1- ATOM 0 H ASP A 47 0.638 6.849 -3.751 1.00 0.00 H new ATOM 0 HA ASP A 47 0.234 9.236 -2.116 1.00 0.00 H new ATOM 0 HB2 ASP A 47 0.714 10.408 -4.229 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.995 9.288 -3.813 1.00 0.00 H new ATOM 738 N TYR A 48 -2.210 7.859 -3.182 1.00 0.00 N ATOM 739 CA TYR A 48 -3.597 7.897 -3.351 1.00 0.00 C ATOM 740 C TYR A 48 -4.133 8.506 -2.068 1.00 0.00 C ATOM 741 O TYR A 48 -3.378 8.731 -1.112 1.00 0.00 O ATOM 742 CB TYR A 48 -4.083 6.454 -3.511 1.00 0.00 C ATOM 743 CG TYR A 48 -5.424 6.285 -4.159 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.571 6.513 -5.509 1.00 0.00 C ATOM 745 CD2 TYR A 48 -6.521 5.861 -3.439 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.775 6.331 -6.136 1.00 0.00 C ATOM 747 CE2 TYR A 48 -7.741 5.678 -4.050 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.864 5.913 -5.403 1.00 0.00 C ATOM 749 OH TYR A 48 -9.078 5.719 -6.022 1.00 0.00 O ATOM 0 H TYR A 48 -1.862 6.954 -2.865 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.921 8.470 -4.220 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.346 5.905 -4.097 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -4.116 5.990 -2.525 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -4.719 6.842 -6.085 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -6.422 5.670 -2.381 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -6.870 6.514 -7.196 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -8.595 5.353 -3.474 1.00 0.00 H new ATOM 0 HH TYR A 48 -9.667 5.204 -5.432 1.00 0.00 H new ATOM 759 N ASP A 49 -5.368 8.711 -2.006 1.00 0.00 N ATOM 760 CA ASP A 49 -5.936 9.354 -0.873 1.00 0.00 C ATOM 761 C ASP A 49 -6.584 8.304 -0.045 1.00 0.00 C ATOM 762 O ASP A 49 -7.341 7.475 -0.575 1.00 0.00 O ATOM 763 CB ASP A 49 -6.992 10.377 -1.277 1.00 0.00 C ATOM 764 CG ASP A 49 -7.272 11.386 -0.168 1.00 0.00 C ATOM 765 OD1 ASP A 49 -7.663 10.988 0.942 1.00 0.00 O1- ATOM 766 OD2 ASP A 49 -7.071 12.595 -0.383 1.00 0.00 O ATOM 0 H ASP A 49 -6.036 8.445 -2.730 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.151 9.880 -0.329 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.660 10.905 -2.171 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.916 9.860 -1.537 1.00 0.00 H new ATOM 771 N GLN A 50 -6.281 8.310 1.223 1.00 0.00 N ATOM 772 CA GLN A 50 -6.864 7.387 2.179 1.00 0.00 C ATOM 773 C GLN A 50 -8.359 7.444 2.150 1.00 0.00 C ATOM 774 O GLN A 50 -9.000 6.429 2.136 1.00 0.00 O ATOM 775 CB GLN A 50 -6.377 7.668 3.592 1.00 0.00 C ATOM 776 CG GLN A 50 -5.182 6.849 4.024 1.00 0.00 C ATOM 777 CD GLN A 50 -5.498 5.369 3.998 1.00 0.00 C ATOM 778 OE1 GLN A 50 -5.240 4.671 3.014 1.00 0.00 O ATOM 779 NE2 GLN A 50 -6.136 4.898 5.035 1.00 0.00 N ATOM 0 H GLN A 50 -5.614 8.962 1.635 1.00 0.00 H new ATOM 0 HA GLN A 50 -6.542 6.388 1.887 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.123 8.725 3.670 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.196 7.484 4.287 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.338 7.056 3.365 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -4.881 7.142 5.030 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -6.332 5.504 5.832 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.438 3.924 5.049 1.00 0.00 H new ATOM 788 N GLN A 51 -8.893 8.638 2.051 1.00 0.00 N ATOM 789 CA GLN A 51 -10.325 8.858 2.072 1.00 0.00 C ATOM 790 C GLN A 51 -10.944 8.240 0.849 1.00 0.00 C ATOM 791 O GLN A 51 -11.932 7.530 0.941 1.00 0.00 O ATOM 792 CB GLN A 51 -10.615 10.346 2.097 1.00 0.00 C ATOM 793 CG GLN A 51 -9.936 11.061 3.240 1.00 0.00 C ATOM 794 CD GLN A 51 -10.013 12.550 3.109 1.00 0.00 C ATOM 795 OE1 GLN A 51 -10.928 13.197 3.622 1.00 0.00 O ATOM 796 NE2 GLN A 51 -9.083 13.104 2.387 1.00 0.00 N ATOM 0 H GLN A 51 -8.345 9.492 1.953 1.00 0.00 H new ATOM 0 HA GLN A 51 -10.749 8.398 2.964 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -10.292 10.789 1.155 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -11.692 10.499 2.168 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -10.397 10.758 4.180 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.890 10.757 3.285 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -8.343 12.531 1.981 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -9.093 14.111 2.227 1.00 0.00 H new ATOM 805 N VAL A 52 -10.294 8.435 -0.291 1.00 0.00 N ATOM 806 CA VAL A 52 -10.798 7.939 -1.550 1.00 0.00 C ATOM 807 C VAL A 52 -10.730 6.407 -1.557 1.00 0.00 C ATOM 808 O VAL A 52 -11.621 5.731 -2.088 1.00 0.00 O ATOM 809 CB VAL A 52 -10.002 8.571 -2.731 1.00 0.00 C ATOM 810 CG1 VAL A 52 -10.443 8.037 -4.070 1.00 0.00 C ATOM 811 CG2 VAL A 52 -10.166 10.081 -2.716 1.00 0.00 C ATOM 0 H VAL A 52 -9.410 8.938 -0.362 1.00 0.00 H new ATOM 0 HA VAL A 52 -11.842 8.227 -1.676 1.00 0.00 H new ATOM 0 HB VAL A 52 -8.955 8.302 -2.593 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -9.858 8.508 -4.860 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.290 6.958 -4.100 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.500 8.258 -4.220 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -9.607 10.516 -3.544 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.221 10.333 -2.818 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -9.788 10.479 -1.774 1.00 0.00 H new ATOM 821 N PHE A 53 -9.714 5.878 -0.890 1.00 0.00 N ATOM 822 CA PHE A 53 -9.547 4.445 -0.750 1.00 0.00 C ATOM 823 C PHE A 53 -10.575 3.879 0.223 1.00 0.00 C ATOM 824 O PHE A 53 -11.192 2.853 -0.054 1.00 0.00 O ATOM 825 CB PHE A 53 -8.124 4.095 -0.295 1.00 0.00 C ATOM 826 CG PHE A 53 -7.935 2.635 -0.009 1.00 0.00 C ATOM 827 CD1 PHE A 53 -7.925 1.710 -1.039 1.00 0.00 C ATOM 828 CD2 PHE A 53 -7.781 2.185 1.295 1.00 0.00 C ATOM 829 CE1 PHE A 53 -7.765 0.369 -0.777 1.00 0.00 C ATOM 830 CE2 PHE A 53 -7.619 0.843 1.561 1.00 0.00 C ATOM 831 CZ PHE A 53 -7.613 -0.063 0.526 1.00 0.00 C ATOM 0 H PHE A 53 -8.987 6.430 -0.434 1.00 0.00 H new ATOM 0 HA PHE A 53 -9.708 3.991 -1.728 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.418 4.401 -1.067 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.885 4.668 0.601 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.044 2.045 -2.059 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.788 2.894 2.109 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.758 -0.344 -1.588 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.497 0.503 2.579 1.00 0.00 H new ATOM 0 HZ PHE A 53 -7.489 -1.116 0.733 1.00 0.00 H new ATOM 841 N GLU A 54 -10.766 4.563 1.342 1.00 0.00 N ATOM 842 CA GLU A 54 -11.739 4.163 2.361 1.00 0.00 C ATOM 843 C GLU A 54 -13.116 4.050 1.753 1.00 0.00 C ATOM 844 O GLU A 54 -13.810 3.055 1.929 1.00 0.00 O ATOM 845 CB GLU A 54 -11.746 5.183 3.490 1.00 0.00 C ATOM 846 CG GLU A 54 -10.537 5.077 4.416 1.00 0.00 C ATOM 847 CD GLU A 54 -10.631 3.891 5.339 1.00 0.00 C ATOM 848 OE1 GLU A 54 -11.349 3.992 6.359 1.00 0.00 O ATOM 849 OE2 GLU A 54 -9.987 2.857 5.095 1.00 0.00 O1- ATOM 0 H GLU A 54 -10.252 5.413 1.574 1.00 0.00 H new ATOM 0 HA GLU A 54 -11.456 3.189 2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -11.779 6.185 3.063 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -12.655 5.056 4.077 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.629 4.999 3.818 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -10.452 5.989 5.007 1.00 0.00 H new ATOM 856 N ARG A 55 -13.462 5.044 0.974 1.00 0.00 N ATOM 857 CA ARG A 55 -14.740 5.109 0.291 1.00 0.00 C ATOM 858 C ARG A 55 -14.865 4.002 -0.750 1.00 0.00 C ATOM 859 O ARG A 55 -15.948 3.461 -0.963 1.00 0.00 O ATOM 860 CB ARG A 55 -14.897 6.484 -0.309 1.00 0.00 C ATOM 861 CG ARG A 55 -14.981 7.549 0.764 1.00 0.00 C ATOM 862 CD ARG A 55 -14.679 8.910 0.216 1.00 0.00 C ATOM 863 NE ARG A 55 -14.641 9.924 1.267 1.00 0.00 N ATOM 864 CZ ARG A 55 -14.616 11.238 1.054 1.00 0.00 C ATOM 865 NH1 ARG A 55 -14.664 11.713 -0.185 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -14.523 12.088 2.081 1.00 0.00 N ATOM 0 H ARG A 55 -12.858 5.845 0.790 1.00 0.00 H new ATOM 0 HA ARG A 55 -15.550 4.945 1.002 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -14.054 6.694 -0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -15.796 6.514 -0.924 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -15.979 7.546 1.203 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -14.280 7.315 1.565 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.720 8.888 -0.302 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -15.434 9.180 -0.522 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.633 9.602 2.235 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -14.720 11.071 -0.976 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.645 12.720 -0.346 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.471 11.731 3.035 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -14.504 13.094 1.911 1.00 0.00 H new ATOM 880 N HIS A 56 -13.743 3.637 -1.357 1.00 0.00 N ATOM 881 CA HIS A 56 -13.701 2.519 -2.289 1.00 0.00 C ATOM 882 C HIS A 56 -14.026 1.243 -1.547 1.00 0.00 C ATOM 883 O HIS A 56 -14.896 0.497 -1.951 1.00 0.00 O ATOM 884 CB HIS A 56 -12.322 2.434 -2.998 1.00 0.00 C ATOM 885 CG HIS A 56 -12.072 1.176 -3.816 1.00 0.00 C ATOM 886 ND1 HIS A 56 -12.566 0.954 -5.082 1.00 0.00 N ATOM 887 CD2 HIS A 56 -11.324 0.084 -3.512 1.00 0.00 C ATOM 888 CE1 HIS A 56 -12.115 -0.252 -5.497 1.00 0.00 C ATOM 889 NE2 HIS A 56 -11.349 -0.827 -4.572 1.00 0.00 N ATOM 0 H HIS A 56 -12.846 4.102 -1.219 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.447 2.671 -3.070 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.219 3.298 -3.655 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -11.541 2.514 -2.242 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.165 1.586 -5.612 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -10.788 -0.060 -2.586 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -12.347 -0.692 -6.456 1.00 0.00 H new ATOM 897 N VAL A 57 -13.400 1.060 -0.407 1.00 0.00 N ATOM 898 CA VAL A 57 -13.585 -0.129 0.404 1.00 0.00 C ATOM 899 C VAL A 57 -15.032 -0.191 0.875 1.00 0.00 C ATOM 900 O VAL A 57 -15.664 -1.256 0.888 1.00 0.00 O ATOM 901 CB VAL A 57 -12.619 -0.115 1.616 1.00 0.00 C ATOM 902 CG1 VAL A 57 -12.860 -1.292 2.545 1.00 0.00 C ATOM 903 CG2 VAL A 57 -11.187 -0.128 1.136 1.00 0.00 C ATOM 0 H VAL A 57 -12.744 1.733 -0.011 1.00 0.00 H new ATOM 0 HA VAL A 57 -13.361 -1.013 -0.193 1.00 0.00 H new ATOM 0 HB VAL A 57 -12.811 0.799 2.179 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -12.162 -1.244 3.381 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -13.882 -1.254 2.923 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -12.709 -2.223 1.999 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -10.515 -0.118 1.994 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.009 -1.027 0.546 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -11.002 0.752 0.520 1.00 0.00 H new ATOM 913 N GLN A 58 -15.559 0.975 1.187 1.00 0.00 N ATOM 914 CA GLN A 58 -16.925 1.135 1.606 1.00 0.00 C ATOM 915 C GLN A 58 -17.916 0.624 0.595 1.00 0.00 C ATOM 916 O GLN A 58 -18.854 -0.003 0.962 1.00 0.00 O ATOM 917 CB GLN A 58 -17.226 2.578 1.978 1.00 0.00 C ATOM 918 CG GLN A 58 -16.633 2.990 3.306 1.00 0.00 C ATOM 919 CD GLN A 58 -17.129 2.113 4.431 1.00 0.00 C ATOM 920 OE1 GLN A 58 -18.138 2.406 5.066 1.00 0.00 O ATOM 921 NE2 GLN A 58 -16.460 1.016 4.663 1.00 0.00 N ATOM 0 H GLN A 58 -15.036 1.850 1.154 1.00 0.00 H new ATOM 0 HA GLN A 58 -17.041 0.517 2.497 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -16.842 3.235 1.197 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -18.306 2.720 2.011 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -15.546 2.935 3.253 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -16.889 4.029 3.513 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -15.625 0.802 4.117 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -16.772 0.373 5.390 1.00 0.00 H new ATOM 930 N THR A 59 -17.658 0.831 -0.669 1.00 0.00 N ATOM 931 CA THR A 59 -18.578 0.401 -1.716 1.00 0.00 C ATOM 932 C THR A 59 -18.618 -1.123 -1.843 1.00 0.00 C ATOM 933 O THR A 59 -19.543 -1.684 -2.407 1.00 0.00 O ATOM 934 CB THR A 59 -18.281 1.062 -3.088 1.00 0.00 C ATOM 935 OG1 THR A 59 -16.962 0.731 -3.556 1.00 0.00 O ATOM 936 CG2 THR A 59 -18.407 2.564 -2.982 1.00 0.00 C ATOM 0 H THR A 59 -16.817 1.296 -1.011 1.00 0.00 H new ATOM 0 HA THR A 59 -19.566 0.743 -1.406 1.00 0.00 H new ATOM 0 HB THR A 59 -19.010 0.679 -3.802 1.00 0.00 H new ATOM 0 HG1 THR A 59 -16.403 0.463 -2.797 1.00 0.00 H new ATOM 0 HG21 THR A 59 -18.196 3.016 -3.951 1.00 0.00 H new ATOM 0 HG22 THR A 59 -19.420 2.823 -2.673 1.00 0.00 H new ATOM 0 HG23 THR A 59 -17.696 2.938 -2.245 1.00 0.00 H new ATOM 944 N HIS A 60 -17.620 -1.785 -1.283 1.00 0.00 N ATOM 945 CA HIS A 60 -17.589 -3.234 -1.276 1.00 0.00 C ATOM 946 C HIS A 60 -18.428 -3.741 -0.111 1.00 0.00 C ATOM 947 O HIS A 60 -18.998 -4.829 -0.159 1.00 0.00 O ATOM 948 CB HIS A 60 -16.145 -3.781 -1.193 1.00 0.00 C ATOM 949 CG HIS A 60 -15.288 -3.465 -2.393 1.00 0.00 C ATOM 950 ND1 HIS A 60 -14.849 -4.401 -3.310 1.00 0.00 N ATOM 951 CD2 HIS A 60 -14.830 -2.275 -2.832 1.00 0.00 C ATOM 952 CE1 HIS A 60 -14.137 -3.748 -4.252 1.00 0.00 C ATOM 953 NE2 HIS A 60 -14.136 -2.445 -4.011 1.00 0.00 N ATOM 0 H HIS A 60 -16.822 -1.341 -0.828 1.00 0.00 H new ATOM 0 HA HIS A 60 -18.006 -3.595 -2.216 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -15.666 -3.374 -0.303 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -16.186 -4.863 -1.066 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -15.030 -5.404 -3.280 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -14.984 -1.329 -2.334 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -13.638 -4.221 -5.085 1.00 0.00 H new ATOM 961 N PHE A 61 -18.521 -2.934 0.932 1.00 0.00 N ATOM 962 CA PHE A 61 -19.340 -3.275 2.083 1.00 0.00 C ATOM 963 C PHE A 61 -20.741 -2.723 1.923 1.00 0.00 C ATOM 964 O PHE A 61 -21.691 -3.217 2.531 1.00 0.00 O ATOM 965 CB PHE A 61 -18.727 -2.751 3.379 1.00 0.00 C ATOM 966 CG PHE A 61 -17.486 -3.463 3.803 1.00 0.00 C ATOM 967 CD1 PHE A 61 -17.568 -4.675 4.455 1.00 0.00 C ATOM 968 CD2 PHE A 61 -16.248 -2.925 3.560 1.00 0.00 C ATOM 969 CE1 PHE A 61 -16.434 -5.343 4.858 1.00 0.00 C ATOM 970 CE2 PHE A 61 -15.101 -3.584 3.961 1.00 0.00 C ATOM 971 CZ PHE A 61 -15.195 -4.796 4.611 1.00 0.00 C ATOM 0 H PHE A 61 -18.039 -2.038 1.006 1.00 0.00 H new ATOM 0 HA PHE A 61 -19.386 -4.363 2.139 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -18.501 -1.692 3.258 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -19.467 -2.830 4.175 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -18.538 -5.107 4.653 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -16.168 -1.976 3.050 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -16.516 -6.293 5.366 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -14.132 -3.150 3.765 1.00 0.00 H new ATOM 0 HZ PHE A 61 -14.301 -5.314 4.925 1.00 0.00 H new ATOM 981 N ASP A 62 -20.864 -1.712 1.110 1.00 0.00 N ATOM 982 CA ASP A 62 -22.122 -1.056 0.878 1.00 0.00 C ATOM 983 C ASP A 62 -22.837 -1.671 -0.294 1.00 0.00 C ATOM 984 O ASP A 62 -23.843 -2.352 -0.142 1.00 0.00 O ATOM 985 CB ASP A 62 -21.876 0.431 0.659 1.00 0.00 C ATOM 986 CG ASP A 62 -23.099 1.157 0.256 1.00 0.00 C ATOM 987 OD1 ASP A 62 -23.887 1.553 1.110 1.00 0.00 O ATOM 988 OD2 ASP A 62 -23.289 1.343 -0.938 1.00 0.00 O1- ATOM 0 H ASP A 62 -20.086 -1.315 0.583 1.00 0.00 H new ATOM 0 HA ASP A 62 -22.764 -1.183 1.749 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -21.484 0.869 1.577 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -21.112 0.560 -0.108 1.00 0.00 H new ATOM 993 N GLN A 63 -22.287 -1.415 -1.435 1.00 0.00 N ATOM 994 CA GLN A 63 -22.700 -1.914 -2.725 1.00 0.00 C ATOM 995 C GLN A 63 -24.123 -1.416 -3.163 1.00 0.00 C ATOM 996 O GLN A 63 -24.633 -1.817 -4.221 1.00 0.00 O ATOM 997 CB GLN A 63 -22.586 -3.452 -2.729 1.00 0.00 C ATOM 998 CG GLN A 63 -22.777 -4.115 -4.068 1.00 0.00 C ATOM 999 CD GLN A 63 -21.715 -3.733 -5.079 1.00 0.00 C ATOM 1000 OE1 GLN A 63 -20.676 -4.386 -5.184 1.00 0.00 O ATOM 1001 NE2 GLN A 63 -21.969 -2.700 -5.835 1.00 0.00 N ATOM 0 H GLN A 63 -21.473 -0.805 -1.505 1.00 0.00 H new ATOM 0 HA GLN A 63 -22.028 -1.503 -3.478 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -21.604 -3.727 -2.344 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -23.324 -3.855 -2.035 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -22.771 -5.197 -3.935 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -23.758 -3.848 -4.462 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -22.841 -2.184 -5.718 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -21.295 -2.408 -6.543 1.00 0.00 H new ATOM 1010 N ASN A 64 -24.735 -0.505 -2.412 1.00 0.00 N ATOM 1011 CA ASN A 64 -26.135 -0.110 -2.731 1.00 0.00 C ATOM 1012 C ASN A 64 -26.594 1.249 -2.172 1.00 0.00 C ATOM 1013 O ASN A 64 -27.653 1.748 -2.573 1.00 0.00 O ATOM 1014 CB ASN A 64 -27.153 -1.210 -2.315 1.00 0.00 C ATOM 1015 CG ASN A 64 -27.091 -1.605 -0.834 1.00 0.00 C ATOM 1016 OD1 ASN A 64 -26.693 -0.829 0.027 1.00 0.00 O ATOM 1017 ND2 ASN A 64 -27.520 -2.803 -0.530 1.00 0.00 N ATOM 0 H ASN A 64 -24.320 -0.034 -1.608 1.00 0.00 H new ATOM 0 HA ASN A 64 -26.119 0.005 -3.815 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -28.160 -0.861 -2.543 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -26.978 -2.098 -2.923 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -27.528 -3.110 0.443 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -27.846 -3.430 -1.266 1.00 0.00 H new ATOM 1024 N VAL A 65 -25.824 1.832 -1.267 1.00 0.00 N ATOM 1025 CA VAL A 65 -26.136 3.110 -0.583 1.00 0.00 C ATOM 1026 C VAL A 65 -27.377 2.933 0.342 1.00 0.00 C ATOM 1027 O VAL A 65 -28.041 3.887 0.776 1.00 0.00 O ATOM 1028 CB VAL A 65 -26.290 4.316 -1.599 1.00 0.00 C ATOM 1029 CG1 VAL A 65 -26.403 5.664 -0.882 1.00 0.00 C ATOM 1030 CG2 VAL A 65 -25.101 4.359 -2.543 1.00 0.00 C ATOM 0 H VAL A 65 -24.935 1.430 -0.968 1.00 0.00 H new ATOM 0 HA VAL A 65 -25.288 3.376 0.048 1.00 0.00 H new ATOM 0 HB VAL A 65 -27.211 4.147 -2.157 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -26.507 6.460 -1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -27.276 5.657 -0.230 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -25.506 5.836 -0.286 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -25.217 5.192 -3.237 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -24.184 4.491 -1.968 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -25.047 3.425 -3.103 1.00 0.00 H new ATOM 1040 N LEU A 66 -27.647 1.700 0.680 1.00 0.00 N ATOM 1041 CA LEU A 66 -28.713 1.374 1.573 1.00 0.00 C ATOM 1042 C LEU A 66 -28.102 0.939 2.886 1.00 0.00 C ATOM 1043 O LEU A 66 -27.803 -0.234 3.098 1.00 0.00 O ATOM 1044 CB LEU A 66 -29.616 0.272 0.995 1.00 0.00 C ATOM 1045 CG LEU A 66 -30.801 -0.168 1.863 1.00 0.00 C ATOM 1046 CD1 LEU A 66 -31.783 0.974 2.073 1.00 0.00 C ATOM 1047 CD2 LEU A 66 -31.492 -1.371 1.248 1.00 0.00 C ATOM 0 H LEU A 66 -27.126 0.892 0.338 1.00 0.00 H new ATOM 0 HA LEU A 66 -29.347 2.248 1.723 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -30.005 0.617 0.037 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -28.999 -0.603 0.792 1.00 0.00 H new ATOM 0 HG LEU A 66 -30.416 -0.456 2.841 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -32.612 0.632 2.692 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -31.277 1.802 2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -32.164 1.308 1.108 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -32.331 -1.670 1.877 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -31.858 -1.112 0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -30.785 -2.197 1.170 1.00 0.00 H new ATOM 1059 N ASN A 67 -27.830 1.901 3.728 1.00 0.00 N ATOM 1060 CA ASN A 67 -27.219 1.607 5.021 1.00 0.00 C ATOM 1061 C ASN A 67 -28.326 1.511 6.069 1.00 0.00 C ATOM 1062 O ASN A 67 -28.103 1.101 7.205 1.00 0.00 O ATOM 1063 CB ASN A 67 -26.217 2.719 5.372 1.00 0.00 C ATOM 1064 CG ASN A 67 -25.105 2.318 6.360 1.00 0.00 C ATOM 1065 OD1 ASN A 67 -23.990 2.847 6.276 1.00 0.00 O ATOM 1066 ND2 ASN A 67 -25.377 1.457 7.300 1.00 0.00 N ATOM 0 H ASN A 67 -28.015 2.889 3.555 1.00 0.00 H new ATOM 0 HA ASN A 67 -26.679 0.661 4.989 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -25.752 3.070 4.451 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -26.767 3.561 5.792 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -24.664 1.207 7.985 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -26.303 1.033 7.351 1.00 0.00 H new ATOM 1073 N PHE A 68 -29.522 1.890 5.652 1.00 0.00 N ATOM 1074 CA PHE A 68 -30.694 1.852 6.498 1.00 0.00 C ATOM 1075 C PHE A 68 -31.120 0.399 6.664 1.00 0.00 C ATOM 1076 O PHE A 68 -31.048 -0.148 7.768 1.00 0.00 O ATOM 1077 CB PHE A 68 -31.825 2.683 5.869 1.00 0.00 C ATOM 1078 CG PHE A 68 -31.439 4.105 5.555 1.00 0.00 C ATOM 1079 CD1 PHE A 68 -31.531 5.093 6.520 1.00 0.00 C ATOM 1080 CD2 PHE A 68 -30.982 4.453 4.290 1.00 0.00 C ATOM 1081 CE1 PHE A 68 -31.176 6.397 6.231 1.00 0.00 C ATOM 1082 CE2 PHE A 68 -30.627 5.753 3.999 1.00 0.00 C ATOM 1083 CZ PHE A 68 -30.724 6.726 4.971 1.00 0.00 C ATOM 0 H PHE A 68 -29.704 2.235 4.709 1.00 0.00 H new ATOM 0 HA PHE A 68 -30.468 2.279 7.475 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -32.153 2.195 4.951 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -32.678 2.690 6.548 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -31.884 4.842 7.509 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -30.904 3.695 3.525 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -31.253 7.159 6.993 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -30.273 6.009 3.011 1.00 0.00 H new ATOM 0 HZ PHE A 68 -30.446 7.745 4.745 1.00 0.00 H new ATOM 1093 N ASP A 69 -31.526 -0.208 5.536 1.00 0.00 N ATOM 1094 CA ASP A 69 -31.885 -1.631 5.438 1.00 0.00 C ATOM 1095 C ASP A 69 -32.982 -2.021 6.419 1.00 0.00 C ATOM 1096 O ASP A 69 -34.171 -1.779 6.103 1.00 0.00 O ATOM 1097 CB ASP A 69 -30.640 -2.521 5.574 1.00 0.00 C ATOM 1098 CG ASP A 69 -30.947 -4.004 5.540 1.00 0.00 C ATOM 1099 OD1 ASP A 69 -31.390 -4.512 4.483 1.00 0.00 O1- ATOM 1100 OD2 ASP A 69 -30.726 -4.693 6.555 1.00 0.00 O ATOM 1101 OXT ASP A 69 -32.690 -2.529 7.506 1.00 0.00 O ATOM 0 H ASP A 69 -31.615 0.288 4.649 1.00 0.00 H new ATOM 0 HA ASP A 69 -32.300 -1.795 4.444 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -29.945 -2.284 4.769 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -30.135 -2.284 6.511 1.00 0.00 H new TER 1106 ASP A 69 HETATM 1107 ZN ZN A 101 6.993 1.524 4.793 1.00 0.00 ZN HETATM 1108 ZN ZN A 102 -12.166 -2.591 -4.161 1.00 0.00 ZN