USER MOD reduce.3.24.130724 H: found=0, std=0, add=705, rem=0, adj=31 USER MOD reduce.3.24.130724 removed 703 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 87 THR OG1 : rot -67:sc= -2.72! USER MOD Set 1.2: A 88 HIS : no HE2:sc= 0.105 K(o=-2.6,f=-4.3) USER MOD Set 2.1: A 53 THR OG1 : rot 92:sc= 1.28 USER MOD Set 2.2: A 80 THR OG1 : rot 180:sc= 1.02 USER MOD Set 2.3: A 81 SER OG : rot 98:sc=0.000345 USER MOD Set 3.1: A 66 GLN : amide:sc= -1.7 K(o=-1.7,f=-8.2!) USER MOD Set 3.2: A 69 ASN : amide:sc= -0.0151 K(o=-1.7,f=-3!) USER MOD Set 4.1: A 43 SER OG : rot 150:sc= -0.154 USER MOD Set 4.2: A 59 GLN : amide:sc= -9.73! C(o=-9.9!,f=-15!) USER MOD Set 5.1: A 4 THR OG1 : rot -63:sc= 1.21 USER MOD Set 5.2: A 13 THR OG1 : rot 180:sc= 1.02 USER MOD Single : A 0 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 0 MET N :NH3+ -133:sc= 1.42 (180deg=-0.839) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 177:sc= -0.556 (180deg=-0.581) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0547 USER MOD Single : A 9 SER OG : rot -30:sc= 0.138 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot -50:sc= -7.21! USER MOD Single : A 20 THR OG1 : rot 49:sc= 1.22 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 116:sc= 1.45 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -163:sc= -0.399 (180deg=-0.956) USER MOD Single : A 56 GLN : amide:sc= -7.13! C(o=-7.1!,f=-6.8!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 60 SER OG : rot -79:sc= -0.654 USER MOD Single : A 67 MET CE :methyl 157:sc= -0.154 (180deg=-0.767) USER MOD Single : A 74 THR OG1 : rot 93:sc= 1.28 USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 CYS SG : rot 180:sc= -6.71! USER MOD Single : A 84 THR OG1 : rot 180:sc= -0.133 USER MOD Single : A 86 GLN :FLIP amide:sc= -0.208 F(o=-2.6,f=-0.21) USER MOD Single : A 89 GLN :FLIP amide:sc= -1.45! C(o=-3.5!,f=-1.5!) USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 96 ASN : amide:sc= -0.109 K(o=-0.11,f=-2.5!) USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 GLN : amide:sc= -2.4! C(o=-2.4!,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -14.926 4.327 6.982 1.00 0.00 N ATOM 2 CA MET A 0 -13.587 3.921 6.586 1.00 0.00 C ATOM 3 C MET A 0 -12.717 5.151 6.394 1.00 0.00 C ATOM 4 O MET A 0 -13.192 6.280 6.525 1.00 0.00 O ATOM 5 CB MET A 0 -13.602 3.133 5.270 1.00 0.00 C ATOM 6 CG MET A 0 -14.716 2.105 5.136 1.00 0.00 C ATOM 7 SD MET A 0 -16.323 2.834 4.756 1.00 0.00 S ATOM 8 CE MET A 0 -17.320 1.357 4.578 1.00 0.00 C ATOM 0 H1 MET A 0 -15.238 3.752 7.791 1.00 0.00 H new ATOM 0 H2 MET A 0 -14.918 5.331 7.253 1.00 0.00 H new ATOM 0 H3 MET A 0 -15.581 4.188 6.186 1.00 0.00 H new ATOM 0 HA MET A 0 -13.190 3.283 7.376 1.00 0.00 H new ATOM 0 HB2 MET A 0 -13.682 3.840 4.444 1.00 0.00 H new ATOM 0 HB3 MET A 0 -12.645 2.623 5.161 1.00 0.00 H new ATOM 0 HG2 MET A 0 -14.453 1.395 4.352 1.00 0.00 H new ATOM 0 HG3 MET A 0 -14.792 1.540 6.065 1.00 0.00 H new ATOM 0 HE1 MET A 0 -18.346 1.637 4.341 1.00 0.00 H new ATOM 0 HE2 MET A 0 -16.917 0.741 3.774 1.00 0.00 H new ATOM 0 HE3 MET A 0 -17.304 0.793 5.510 1.00 0.00 H new ATOM 18 N TYR A 1 -11.450 4.929 6.081 1.00 0.00 N ATOM 19 CA TYR A 1 -10.567 6.018 5.711 1.00 0.00 C ATOM 20 C TYR A 1 -10.496 6.109 4.196 1.00 0.00 C ATOM 21 O TYR A 1 -10.478 5.085 3.505 1.00 0.00 O ATOM 22 CB TYR A 1 -9.156 5.815 6.259 1.00 0.00 C ATOM 23 CG TYR A 1 -9.072 5.621 7.759 1.00 0.00 C ATOM 24 CD1 TYR A 1 -8.908 6.712 8.603 1.00 0.00 C ATOM 25 CD2 TYR A 1 -9.119 4.353 8.329 1.00 0.00 C ATOM 26 CE1 TYR A 1 -8.803 6.548 9.970 1.00 0.00 C ATOM 27 CE2 TYR A 1 -9.008 4.184 9.697 1.00 0.00 C ATOM 28 CZ TYR A 1 -8.853 5.283 10.511 1.00 0.00 C ATOM 29 OH TYR A 1 -8.742 5.119 11.874 1.00 0.00 O ATOM 0 H TYR A 1 -11.014 4.007 6.076 1.00 0.00 H new ATOM 0 HA TYR A 1 -10.970 6.936 6.138 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -8.715 4.946 5.770 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.549 6.678 5.985 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -8.862 7.706 8.183 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -9.244 3.488 7.694 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -8.682 7.408 10.612 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.043 3.193 10.125 1.00 0.00 H new ATOM 0 HH TYR A 1 -8.798 4.166 12.094 1.00 0.00 H new ATOM 39 N LYS A 2 -10.459 7.325 3.685 1.00 0.00 N ATOM 40 CA LYS A 2 -10.378 7.543 2.253 1.00 0.00 C ATOM 41 C LYS A 2 -8.939 7.567 1.793 1.00 0.00 C ATOM 42 O LYS A 2 -8.191 8.506 2.069 1.00 0.00 O ATOM 43 CB LYS A 2 -11.083 8.838 1.859 1.00 0.00 C ATOM 44 CG LYS A 2 -12.587 8.687 1.766 1.00 0.00 C ATOM 45 CD LYS A 2 -13.278 10.028 1.601 1.00 0.00 C ATOM 46 CE LYS A 2 -14.788 9.869 1.590 1.00 0.00 C ATOM 47 NZ LYS A 2 -15.482 11.159 1.353 1.00 0.00 N ATOM 0 H LYS A 2 -10.484 8.179 4.242 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.883 6.713 1.760 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.845 9.612 2.589 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.697 9.178 0.898 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.836 8.043 0.923 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.959 8.194 2.664 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.986 10.693 2.413 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.952 10.496 0.672 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.072 9.157 0.815 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.115 9.451 2.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.511 11.005 1.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.232 11.831 2.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.190 11.546 0.433 1.00 0.00 H new ATOM 61 N VAL A 3 -8.557 6.513 1.111 1.00 0.00 N ATOM 62 CA VAL A 3 -7.223 6.383 0.590 1.00 0.00 C ATOM 63 C VAL A 3 -7.249 6.438 -0.934 1.00 0.00 C ATOM 64 O VAL A 3 -7.970 5.688 -1.590 1.00 0.00 O ATOM 65 CB VAL A 3 -6.548 5.087 1.114 1.00 0.00 C ATOM 66 CG1 VAL A 3 -7.561 4.207 1.830 1.00 0.00 C ATOM 67 CG2 VAL A 3 -5.849 4.308 0.011 1.00 0.00 C ATOM 0 H VAL A 3 -9.166 5.722 0.903 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.621 7.220 0.944 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.780 5.394 1.824 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.068 3.304 2.190 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.983 4.751 2.675 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.359 3.934 1.139 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.394 3.411 0.431 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.576 4.024 -0.750 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.076 4.930 -0.440 1.00 0.00 H new ATOM 77 N THR A 4 -6.498 7.374 -1.477 1.00 0.00 N ATOM 78 CA THR A 4 -6.379 7.532 -2.912 1.00 0.00 C ATOM 79 C THR A 4 -5.220 6.702 -3.419 1.00 0.00 C ATOM 80 O THR A 4 -4.066 7.053 -3.214 1.00 0.00 O ATOM 81 CB THR A 4 -6.144 9.007 -3.284 1.00 0.00 C ATOM 82 OG1 THR A 4 -7.193 9.817 -2.736 1.00 0.00 O ATOM 83 CG2 THR A 4 -6.085 9.196 -4.797 1.00 0.00 C ATOM 0 H THR A 4 -5.953 8.046 -0.937 1.00 0.00 H new ATOM 0 HA THR A 4 -7.309 7.198 -3.372 1.00 0.00 H new ATOM 0 HB THR A 4 -5.185 9.313 -2.867 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.049 9.561 -3.139 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.918 10.249 -5.026 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.268 8.602 -5.206 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.027 8.873 -5.241 1.00 0.00 H new ATOM 91 N LEU A 5 -5.512 5.602 -4.072 1.00 0.00 N ATOM 92 CA LEU A 5 -4.456 4.755 -4.550 1.00 0.00 C ATOM 93 C LEU A 5 -3.936 5.250 -5.871 1.00 0.00 C ATOM 94 O LEU A 5 -4.692 5.510 -6.805 1.00 0.00 O ATOM 95 CB LEU A 5 -4.889 3.301 -4.656 1.00 0.00 C ATOM 96 CG LEU A 5 -4.946 2.576 -3.319 1.00 0.00 C ATOM 97 CD1 LEU A 5 -6.381 2.369 -2.886 1.00 0.00 C ATOM 98 CD2 LEU A 5 -4.203 1.252 -3.391 1.00 0.00 C ATOM 0 H LEU A 5 -6.457 5.280 -4.280 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.651 4.799 -3.816 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.873 3.258 -5.124 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.199 2.774 -5.315 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.453 3.197 -2.571 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.401 1.849 -1.928 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.873 3.336 -2.784 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.904 1.772 -3.633 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.257 0.751 -2.424 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.659 0.620 -4.153 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.159 1.434 -3.648 1.00 0.00 H new ATOM 110 N LYS A 6 -2.631 5.384 -5.918 1.00 0.00 N ATOM 111 CA LYS A 6 -1.954 5.848 -7.094 1.00 0.00 C ATOM 112 C LYS A 6 -1.476 4.655 -7.878 1.00 0.00 C ATOM 113 O LYS A 6 -0.550 3.939 -7.485 1.00 0.00 O ATOM 114 CB LYS A 6 -0.786 6.728 -6.686 1.00 0.00 C ATOM 115 CG LYS A 6 -1.162 7.670 -5.567 1.00 0.00 C ATOM 116 CD LYS A 6 -2.076 8.779 -6.059 1.00 0.00 C ATOM 117 CE LYS A 6 -1.296 9.871 -6.753 1.00 0.00 C ATOM 118 NZ LYS A 6 -0.412 10.616 -5.823 1.00 0.00 N ATOM 0 H LYS A 6 -2.012 5.172 -5.136 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.628 6.436 -7.717 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.049 6.102 -6.370 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.445 7.303 -7.547 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.658 7.113 -4.772 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.260 8.104 -5.136 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.815 8.366 -6.745 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.624 9.201 -5.217 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.694 9.433 -7.549 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.991 10.566 -7.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.138 11.319 -6.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.990 11.099 -5.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.237 9.952 -5.354 1.00 0.00 H new ATOM 132 N THR A 7 -2.149 4.442 -8.968 1.00 0.00 N ATOM 133 CA THR A 7 -1.885 3.325 -9.833 1.00 0.00 C ATOM 134 C THR A 7 -1.112 3.820 -11.043 1.00 0.00 C ATOM 135 O THR A 7 -1.132 5.014 -11.352 1.00 0.00 O ATOM 136 CB THR A 7 -3.208 2.662 -10.287 1.00 0.00 C ATOM 137 OG1 THR A 7 -3.911 3.522 -11.186 1.00 0.00 O ATOM 138 CG2 THR A 7 -4.110 2.351 -9.096 1.00 0.00 C ATOM 0 H THR A 7 -2.907 5.045 -9.288 1.00 0.00 H new ATOM 0 HA THR A 7 -1.300 2.580 -9.294 1.00 0.00 H new ATOM 0 HB THR A 7 -2.950 1.729 -10.789 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.745 3.090 -11.467 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.031 1.886 -9.449 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.596 1.669 -8.418 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.349 3.275 -8.569 1.00 0.00 H new ATOM 146 N PRO A 8 -0.405 2.926 -11.738 1.00 0.00 N ATOM 147 CA PRO A 8 0.299 3.275 -12.973 1.00 0.00 C ATOM 148 C PRO A 8 -0.669 3.697 -14.083 1.00 0.00 C ATOM 149 O PRO A 8 -0.251 4.089 -15.174 1.00 0.00 O ATOM 150 CB PRO A 8 1.040 1.992 -13.350 1.00 0.00 C ATOM 151 CG PRO A 8 1.029 1.143 -12.119 1.00 0.00 C ATOM 152 CD PRO A 8 -0.210 1.519 -11.367 1.00 0.00 C ATOM 0 HA PRO A 8 0.966 4.127 -12.838 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.548 1.485 -14.180 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.060 2.208 -13.668 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.023 0.084 -12.376 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.920 1.319 -11.516 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.061 0.903 -11.657 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.082 1.399 -10.291 1.00 0.00 H new ATOM 160 N SER A 9 -1.966 3.617 -13.788 1.00 0.00 N ATOM 161 CA SER A 9 -2.998 4.012 -14.730 1.00 0.00 C ATOM 162 C SER A 9 -3.721 5.282 -14.256 1.00 0.00 C ATOM 163 O SER A 9 -4.482 5.884 -15.013 1.00 0.00 O ATOM 164 CB SER A 9 -3.999 2.866 -14.913 1.00 0.00 C ATOM 165 OG SER A 9 -4.875 3.109 -16.003 1.00 0.00 O ATOM 0 H SER A 9 -2.323 3.278 -12.895 1.00 0.00 H new ATOM 0 HA SER A 9 -2.526 4.233 -15.687 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.460 1.934 -15.079 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.580 2.740 -13.999 1.00 0.00 H new ATOM 0 HG SER A 9 -5.006 4.074 -16.108 1.00 0.00 H new ATOM 171 N GLY A 10 -3.483 5.686 -13.008 1.00 0.00 N ATOM 172 CA GLY A 10 -4.133 6.875 -12.479 1.00 0.00 C ATOM 173 C GLY A 10 -4.221 6.875 -10.963 1.00 0.00 C ATOM 174 O GLY A 10 -3.260 6.526 -10.280 1.00 0.00 O ATOM 0 H GLY A 10 -2.855 5.214 -12.357 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.585 7.759 -12.806 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.137 6.950 -12.896 1.00 0.00 H new ATOM 178 N ASP A 11 -5.369 7.281 -10.436 1.00 0.00 N ATOM 179 CA ASP A 11 -5.603 7.310 -8.998 1.00 0.00 C ATOM 180 C ASP A 11 -7.090 7.179 -8.711 1.00 0.00 C ATOM 181 O ASP A 11 -7.925 7.631 -9.497 1.00 0.00 O ATOM 182 CB ASP A 11 -5.070 8.608 -8.384 1.00 0.00 C ATOM 183 CG ASP A 11 -5.798 9.847 -8.866 1.00 0.00 C ATOM 184 OD1 ASP A 11 -5.433 10.383 -9.936 1.00 0.00 O ATOM 185 OD2 ASP A 11 -6.726 10.307 -8.171 1.00 0.00 O ATOM 0 H ASP A 11 -6.163 7.599 -10.992 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.072 6.471 -8.549 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.151 8.548 -7.299 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.010 8.704 -8.620 1.00 0.00 H new ATOM 190 N LYS A 12 -7.411 6.535 -7.602 1.00 0.00 N ATOM 191 CA LYS A 12 -8.793 6.363 -7.188 1.00 0.00 C ATOM 192 C LYS A 12 -8.882 6.333 -5.671 1.00 0.00 C ATOM 193 O LYS A 12 -8.052 5.715 -5.005 1.00 0.00 O ATOM 194 CB LYS A 12 -9.338 5.056 -7.749 1.00 0.00 C ATOM 195 CG LYS A 12 -10.841 4.868 -7.584 1.00 0.00 C ATOM 196 CD LYS A 12 -11.627 5.782 -8.511 1.00 0.00 C ATOM 197 CE LYS A 12 -11.330 5.477 -9.972 1.00 0.00 C ATOM 198 NZ LYS A 12 -12.144 6.312 -10.895 1.00 0.00 N ATOM 0 H LYS A 12 -6.728 6.120 -6.968 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.381 7.198 -7.567 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.093 5.002 -8.810 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.826 4.226 -7.261 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.103 3.830 -7.789 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.122 5.070 -6.550 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.694 5.664 -8.322 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.379 6.821 -8.297 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.271 5.646 -10.169 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.526 4.423 -10.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.909 6.071 -11.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.154 6.132 -10.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.938 7.317 -10.726 1.00 0.00 H new ATOM 212 N THR A 13 -9.880 7.001 -5.132 1.00 0.00 N ATOM 213 CA THR A 13 -10.105 7.012 -3.701 1.00 0.00 C ATOM 214 C THR A 13 -11.040 5.896 -3.300 1.00 0.00 C ATOM 215 O THR A 13 -12.152 5.769 -3.814 1.00 0.00 O ATOM 216 CB THR A 13 -10.679 8.357 -3.245 1.00 0.00 C ATOM 217 OG1 THR A 13 -9.772 9.410 -3.608 1.00 0.00 O ATOM 218 CG2 THR A 13 -10.913 8.371 -1.738 1.00 0.00 C ATOM 0 H THR A 13 -10.554 7.548 -5.668 1.00 0.00 H new ATOM 0 HA THR A 13 -9.142 6.861 -3.213 1.00 0.00 H new ATOM 0 HB THR A 13 -11.639 8.510 -3.738 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.138 10.272 -3.318 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.321 9.338 -1.442 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.618 7.583 -1.472 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.968 8.202 -1.221 1.00 0.00 H new ATOM 226 N ILE A 14 -10.554 5.085 -2.392 1.00 0.00 N ATOM 227 CA ILE A 14 -11.287 3.960 -1.888 1.00 0.00 C ATOM 228 C ILE A 14 -11.700 4.212 -0.444 1.00 0.00 C ATOM 229 O ILE A 14 -11.265 5.189 0.171 1.00 0.00 O ATOM 230 CB ILE A 14 -10.409 2.703 -1.937 1.00 0.00 C ATOM 231 CG1 ILE A 14 -9.252 2.840 -0.961 1.00 0.00 C ATOM 232 CG2 ILE A 14 -9.859 2.489 -3.323 1.00 0.00 C ATOM 233 CD1 ILE A 14 -8.712 1.519 -0.466 1.00 0.00 C ATOM 0 H ILE A 14 -9.627 5.193 -1.980 1.00 0.00 H new ATOM 0 HA ILE A 14 -12.174 3.817 -2.505 1.00 0.00 H new ATOM 0 HB ILE A 14 -11.026 1.848 -1.663 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.446 3.394 -1.443 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.578 3.432 -0.106 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.240 1.592 -3.334 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.683 2.370 -4.027 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -9.256 3.350 -3.612 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.889 1.699 0.226 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -9.503 0.971 0.046 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.353 0.933 -1.312 1.00 0.00 H new ATOM 245 N GLU A 15 -12.521 3.330 0.095 1.00 0.00 N ATOM 246 CA GLU A 15 -12.891 3.397 1.497 1.00 0.00 C ATOM 247 C GLU A 15 -12.394 2.151 2.209 1.00 0.00 C ATOM 248 O GLU A 15 -13.027 1.098 2.149 1.00 0.00 O ATOM 249 CB GLU A 15 -14.408 3.520 1.645 1.00 0.00 C ATOM 250 CG GLU A 15 -14.986 4.772 1.009 1.00 0.00 C ATOM 251 CD GLU A 15 -16.489 4.854 1.158 1.00 0.00 C ATOM 252 OE1 GLU A 15 -17.199 4.015 0.566 1.00 0.00 O ATOM 253 OE2 GLU A 15 -16.970 5.766 1.863 1.00 0.00 O ATOM 0 H GLU A 15 -12.945 2.557 -0.418 1.00 0.00 H new ATOM 0 HA GLU A 15 -12.432 4.278 1.945 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -14.880 2.645 1.197 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -14.662 3.512 2.705 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -14.530 5.651 1.464 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -14.727 4.791 -0.050 1.00 0.00 H new ATOM 260 N CYS A 16 -11.267 2.269 2.890 1.00 0.00 N ATOM 261 CA CYS A 16 -10.670 1.126 3.549 1.00 0.00 C ATOM 262 C CYS A 16 -10.921 1.197 5.042 1.00 0.00 C ATOM 263 O CYS A 16 -10.494 2.142 5.709 1.00 0.00 O ATOM 264 CB CYS A 16 -9.172 1.064 3.288 1.00 0.00 C ATOM 265 SG CYS A 16 -8.494 -0.593 3.445 1.00 0.00 S ATOM 0 H CYS A 16 -10.751 3.142 2.999 1.00 0.00 H new ATOM 0 HA CYS A 16 -11.130 0.225 3.143 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.969 1.439 2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.660 1.727 3.986 1.00 0.00 H new ATOM 0 HG CYS A 16 -8.881 -1.115 4.571 1.00 0.00 H new ATOM 271 N PRO A 17 -11.660 0.222 5.573 1.00 0.00 N ATOM 272 CA PRO A 17 -11.937 0.134 7.003 1.00 0.00 C ATOM 273 C PRO A 17 -10.680 -0.059 7.834 1.00 0.00 C ATOM 274 O PRO A 17 -9.659 -0.549 7.348 1.00 0.00 O ATOM 275 CB PRO A 17 -12.832 -1.098 7.127 1.00 0.00 C ATOM 276 CG PRO A 17 -13.380 -1.321 5.765 1.00 0.00 C ATOM 277 CD PRO A 17 -12.315 -0.858 4.819 1.00 0.00 C ATOM 0 HA PRO A 17 -12.391 1.053 7.373 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.265 -1.964 7.470 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -13.630 -0.933 7.850 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -13.615 -2.373 5.605 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -14.304 -0.762 5.618 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -11.618 -1.659 4.570 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -12.736 -0.499 3.880 1.00 0.00 H new ATOM 285 N ALA A 18 -10.792 0.291 9.102 1.00 0.00 N ATOM 286 CA ALA A 18 -9.690 0.204 10.053 1.00 0.00 C ATOM 287 C ALA A 18 -9.416 -1.240 10.458 1.00 0.00 C ATOM 288 O ALA A 18 -8.689 -1.501 11.415 1.00 0.00 O ATOM 289 CB ALA A 18 -9.994 1.050 11.278 1.00 0.00 C ATOM 0 H ALA A 18 -11.657 0.647 9.508 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.792 0.587 9.567 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.166 0.980 11.983 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.128 2.089 10.978 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.906 0.689 11.752 1.00 0.00 H new ATOM 295 N ASP A 19 -10.047 -2.173 9.763 1.00 0.00 N ATOM 296 CA ASP A 19 -9.872 -3.590 10.045 1.00 0.00 C ATOM 297 C ASP A 19 -9.623 -4.389 8.772 1.00 0.00 C ATOM 298 O ASP A 19 -9.200 -5.543 8.827 1.00 0.00 O ATOM 299 CB ASP A 19 -11.101 -4.154 10.752 1.00 0.00 C ATOM 300 CG ASP A 19 -12.373 -3.997 9.933 1.00 0.00 C ATOM 301 OD1 ASP A 19 -12.579 -4.779 8.979 1.00 0.00 O ATOM 302 OD2 ASP A 19 -13.166 -3.079 10.235 1.00 0.00 O ATOM 0 H ASP A 19 -10.688 -1.973 8.995 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.000 -3.681 10.693 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.939 -5.211 10.965 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.227 -3.651 11.711 1.00 0.00 H new ATOM 307 N THR A 20 -9.871 -3.770 7.632 1.00 0.00 N ATOM 308 CA THR A 20 -9.826 -4.458 6.358 1.00 0.00 C ATOM 309 C THR A 20 -8.691 -3.909 5.510 1.00 0.00 C ATOM 310 O THR A 20 -8.557 -2.700 5.372 1.00 0.00 O ATOM 311 CB THR A 20 -11.170 -4.288 5.623 1.00 0.00 C ATOM 312 OG1 THR A 20 -12.196 -5.016 6.310 1.00 0.00 O ATOM 313 CG2 THR A 20 -11.080 -4.745 4.175 1.00 0.00 C ATOM 0 H THR A 20 -10.108 -2.780 7.565 1.00 0.00 H new ATOM 0 HA THR A 20 -9.651 -5.520 6.532 1.00 0.00 H new ATOM 0 HB THR A 20 -11.419 -3.227 5.618 1.00 0.00 H new ATOM 0 HG1 THR A 20 -12.160 -4.807 7.267 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.047 -4.610 3.690 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.327 -4.155 3.653 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.802 -5.798 4.143 1.00 0.00 H new ATOM 321 N TYR A 21 -7.882 -4.801 4.950 1.00 0.00 N ATOM 322 CA TYR A 21 -6.701 -4.400 4.194 1.00 0.00 C ATOM 323 C TYR A 21 -7.066 -3.681 2.896 1.00 0.00 C ATOM 324 O TYR A 21 -8.053 -4.027 2.241 1.00 0.00 O ATOM 325 CB TYR A 21 -5.802 -5.610 3.905 1.00 0.00 C ATOM 326 CG TYR A 21 -6.547 -6.908 3.653 1.00 0.00 C ATOM 327 CD1 TYR A 21 -7.394 -7.058 2.561 1.00 0.00 C ATOM 328 CD2 TYR A 21 -6.398 -7.986 4.517 1.00 0.00 C ATOM 329 CE1 TYR A 21 -8.069 -8.244 2.340 1.00 0.00 C ATOM 330 CE2 TYR A 21 -7.068 -9.173 4.301 1.00 0.00 C ATOM 331 CZ TYR A 21 -7.901 -9.297 3.212 1.00 0.00 C ATOM 332 OH TYR A 21 -8.571 -10.481 2.997 1.00 0.00 O ATOM 0 H TYR A 21 -8.023 -5.810 5.005 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.149 -3.693 4.813 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.184 -5.387 3.035 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.126 -5.753 4.748 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.527 -6.235 1.874 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.746 -7.893 5.373 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -8.725 -8.344 1.488 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.939 -10.001 4.983 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.341 -11.120 3.703 1.00 0.00 H new ATOM 342 N ILE A 22 -6.254 -2.682 2.546 1.00 0.00 N ATOM 343 CA ILE A 22 -6.541 -1.753 1.449 1.00 0.00 C ATOM 344 C ILE A 22 -7.033 -2.452 0.189 1.00 0.00 C ATOM 345 O ILE A 22 -8.021 -2.021 -0.393 1.00 0.00 O ATOM 346 CB ILE A 22 -5.299 -0.887 1.121 1.00 0.00 C ATOM 347 CG1 ILE A 22 -5.077 0.126 2.248 1.00 0.00 C ATOM 348 CG2 ILE A 22 -5.474 -0.171 -0.212 1.00 0.00 C ATOM 349 CD1 ILE A 22 -3.625 0.350 2.630 1.00 0.00 C ATOM 0 H ILE A 22 -5.371 -2.492 3.019 1.00 0.00 H new ATOM 0 HA ILE A 22 -7.351 -1.112 1.798 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.426 -1.535 1.039 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.510 1.081 1.949 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.622 -0.209 3.130 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.589 0.431 -0.421 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.608 -0.906 -1.005 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.350 0.476 -0.165 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.569 1.083 3.435 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.188 -0.591 2.965 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.074 0.719 1.765 1.00 0.00 H new ATOM 361 N LEU A 23 -6.384 -3.552 -0.197 1.00 0.00 N ATOM 362 CA LEU A 23 -6.647 -4.186 -1.492 1.00 0.00 C ATOM 363 C LEU A 23 -8.124 -4.519 -1.711 1.00 0.00 C ATOM 364 O LEU A 23 -8.580 -4.509 -2.844 1.00 0.00 O ATOM 365 CB LEU A 23 -5.771 -5.432 -1.713 1.00 0.00 C ATOM 366 CG LEU A 23 -5.894 -6.562 -0.684 1.00 0.00 C ATOM 367 CD1 LEU A 23 -7.091 -7.455 -0.985 1.00 0.00 C ATOM 368 CD2 LEU A 23 -4.620 -7.384 -0.665 1.00 0.00 C ATOM 0 H LEU A 23 -5.675 -4.022 0.366 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.375 -3.441 -2.240 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.007 -5.842 -2.695 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.729 -5.113 -1.742 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.048 -6.113 0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.151 -8.247 -0.238 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -8.004 -6.861 -0.958 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.975 -7.898 -1.974 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.715 -8.185 0.068 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.450 -7.814 -1.652 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.779 -6.745 -0.398 1.00 0.00 H new ATOM 380 N ASP A 24 -8.868 -4.787 -0.640 1.00 0.00 N ATOM 381 CA ASP A 24 -10.294 -5.115 -0.762 1.00 0.00 C ATOM 382 C ASP A 24 -11.056 -3.936 -1.342 1.00 0.00 C ATOM 383 O ASP A 24 -11.786 -4.057 -2.327 1.00 0.00 O ATOM 384 CB ASP A 24 -10.871 -5.461 0.609 1.00 0.00 C ATOM 385 CG ASP A 24 -12.336 -5.850 0.550 1.00 0.00 C ATOM 386 OD1 ASP A 24 -13.204 -4.951 0.590 1.00 0.00 O ATOM 387 OD2 ASP A 24 -12.629 -7.059 0.482 1.00 0.00 O ATOM 0 H ASP A 24 -8.514 -4.785 0.317 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.396 -5.973 -1.427 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.299 -6.282 1.042 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.754 -4.605 1.274 1.00 0.00 H new ATOM 392 N ALA A 25 -10.861 -2.793 -0.722 1.00 0.00 N ATOM 393 CA ALA A 25 -11.458 -1.554 -1.181 1.00 0.00 C ATOM 394 C ALA A 25 -10.763 -1.074 -2.448 1.00 0.00 C ATOM 395 O ALA A 25 -11.371 -0.435 -3.305 1.00 0.00 O ATOM 396 CB ALA A 25 -11.374 -0.522 -0.076 1.00 0.00 C ATOM 0 H ALA A 25 -10.285 -2.694 0.114 1.00 0.00 H new ATOM 0 HA ALA A 25 -12.508 -1.716 -1.425 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.822 0.412 -0.416 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -11.911 -0.884 0.801 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.329 -0.351 0.183 1.00 0.00 H new ATOM 402 N ALA A 26 -9.487 -1.407 -2.554 1.00 0.00 N ATOM 403 CA ALA A 26 -8.677 -1.048 -3.704 1.00 0.00 C ATOM 404 C ALA A 26 -9.256 -1.645 -4.989 1.00 0.00 C ATOM 405 O ALA A 26 -9.490 -0.935 -5.966 1.00 0.00 O ATOM 406 CB ALA A 26 -7.250 -1.514 -3.505 1.00 0.00 C ATOM 0 H ALA A 26 -8.983 -1.936 -1.842 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.684 0.038 -3.801 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.653 -1.239 -4.374 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.834 -1.042 -2.615 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.235 -2.597 -3.382 1.00 0.00 H new ATOM 412 N GLU A 27 -9.506 -2.954 -4.976 1.00 0.00 N ATOM 413 CA GLU A 27 -10.063 -3.634 -6.131 1.00 0.00 C ATOM 414 C GLU A 27 -11.500 -3.193 -6.366 1.00 0.00 C ATOM 415 O GLU A 27 -11.963 -3.134 -7.505 1.00 0.00 O ATOM 416 CB GLU A 27 -9.996 -5.148 -5.951 1.00 0.00 C ATOM 417 CG GLU A 27 -10.551 -5.646 -4.625 1.00 0.00 C ATOM 418 CD GLU A 27 -11.011 -7.085 -4.683 1.00 0.00 C ATOM 419 OE1 GLU A 27 -10.176 -7.993 -4.491 1.00 0.00 O ATOM 420 OE2 GLU A 27 -12.215 -7.319 -4.918 1.00 0.00 O ATOM 0 H GLU A 27 -9.329 -3.560 -4.175 1.00 0.00 H new ATOM 0 HA GLU A 27 -9.469 -3.365 -7.004 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.546 -5.623 -6.763 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -8.958 -5.467 -6.040 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.785 -5.545 -3.856 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.388 -5.014 -4.327 1.00 0.00 H new ATOM 427 N GLU A 28 -12.192 -2.881 -5.277 1.00 0.00 N ATOM 428 CA GLU A 28 -13.558 -2.377 -5.337 1.00 0.00 C ATOM 429 C GLU A 28 -13.605 -1.090 -6.142 1.00 0.00 C ATOM 430 O GLU A 28 -14.500 -0.868 -6.959 1.00 0.00 O ATOM 431 CB GLU A 28 -14.052 -2.091 -3.928 1.00 0.00 C ATOM 432 CG GLU A 28 -15.539 -2.329 -3.738 1.00 0.00 C ATOM 433 CD GLU A 28 -16.016 -1.941 -2.357 1.00 0.00 C ATOM 434 OE1 GLU A 28 -16.397 -0.770 -2.165 1.00 0.00 O ATOM 435 OE2 GLU A 28 -16.020 -2.806 -1.457 1.00 0.00 O ATOM 0 H GLU A 28 -11.823 -2.970 -4.330 1.00 0.00 H new ATOM 0 HA GLU A 28 -14.190 -3.127 -5.813 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -13.501 -2.717 -3.226 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -13.825 -1.055 -3.677 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -16.093 -1.759 -4.484 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -15.760 -3.382 -3.913 1.00 0.00 H new ATOM 442 N ALA A 29 -12.619 -0.254 -5.886 1.00 0.00 N ATOM 443 CA ALA A 29 -12.491 1.041 -6.549 1.00 0.00 C ATOM 444 C ALA A 29 -12.241 0.899 -8.047 1.00 0.00 C ATOM 445 O ALA A 29 -12.590 1.786 -8.829 1.00 0.00 O ATOM 446 CB ALA A 29 -11.368 1.812 -5.912 1.00 0.00 C ATOM 0 H ALA A 29 -11.879 -0.448 -5.212 1.00 0.00 H new ATOM 0 HA ALA A 29 -13.433 1.576 -6.429 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.267 2.780 -6.403 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -11.584 1.962 -4.854 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.438 1.253 -6.017 1.00 0.00 H new ATOM 452 N GLY A 30 -11.633 -0.208 -8.450 1.00 0.00 N ATOM 453 CA GLY A 30 -11.473 -0.478 -9.864 1.00 0.00 C ATOM 454 C GLY A 30 -10.045 -0.344 -10.338 1.00 0.00 C ATOM 455 O GLY A 30 -9.799 -0.100 -11.518 1.00 0.00 O ATOM 0 H GLY A 30 -11.250 -0.920 -7.828 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.826 -1.487 -10.077 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -12.103 0.207 -10.432 1.00 0.00 H new ATOM 459 N LEU A 31 -9.101 -0.497 -9.424 1.00 0.00 N ATOM 460 CA LEU A 31 -7.693 -0.333 -9.758 1.00 0.00 C ATOM 461 C LEU A 31 -7.166 -1.516 -10.549 1.00 0.00 C ATOM 462 O LEU A 31 -7.745 -2.604 -10.532 1.00 0.00 O ATOM 463 CB LEU A 31 -6.865 -0.210 -8.491 1.00 0.00 C ATOM 464 CG LEU A 31 -7.467 0.645 -7.389 1.00 0.00 C ATOM 465 CD1 LEU A 31 -6.454 0.828 -6.287 1.00 0.00 C ATOM 466 CD2 LEU A 31 -7.944 1.988 -7.918 1.00 0.00 C ATOM 0 H LEU A 31 -9.281 -0.734 -8.448 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.610 0.570 -10.362 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.691 -1.210 -8.095 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.891 0.203 -8.754 1.00 0.00 H new ATOM 0 HG LEU A 31 -8.343 0.132 -6.991 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.884 1.441 -5.495 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.177 -0.145 -5.882 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.567 1.320 -6.686 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.368 2.571 -7.101 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.102 2.529 -8.351 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.704 1.829 -8.683 1.00 0.00 H new ATOM 478 N ASP A 32 -6.037 -1.299 -11.208 1.00 0.00 N ATOM 479 CA ASP A 32 -5.318 -2.341 -11.899 1.00 0.00 C ATOM 480 C ASP A 32 -4.448 -3.119 -10.922 1.00 0.00 C ATOM 481 O ASP A 32 -3.349 -3.567 -11.251 1.00 0.00 O ATOM 482 CB ASP A 32 -4.461 -1.704 -12.985 1.00 0.00 C ATOM 483 CG ASP A 32 -3.562 -0.600 -12.453 1.00 0.00 C ATOM 484 OD1 ASP A 32 -4.060 0.531 -12.259 1.00 0.00 O ATOM 485 OD2 ASP A 32 -2.360 -0.855 -12.226 1.00 0.00 O ATOM 0 H ASP A 32 -5.596 -0.382 -11.274 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.023 -3.039 -12.351 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -3.847 -2.472 -13.454 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.109 -1.296 -13.761 1.00 0.00 H new ATOM 490 N LEU A 33 -4.963 -3.269 -9.716 1.00 0.00 N ATOM 491 CA LEU A 33 -4.257 -3.940 -8.645 1.00 0.00 C ATOM 492 C LEU A 33 -4.563 -5.435 -8.671 1.00 0.00 C ATOM 493 O LEU A 33 -5.730 -5.840 -8.696 1.00 0.00 O ATOM 494 CB LEU A 33 -4.684 -3.327 -7.309 1.00 0.00 C ATOM 495 CG LEU A 33 -3.607 -3.255 -6.226 1.00 0.00 C ATOM 496 CD1 LEU A 33 -4.024 -2.257 -5.166 1.00 0.00 C ATOM 497 CD2 LEU A 33 -3.363 -4.619 -5.595 1.00 0.00 C ATOM 0 H LEU A 33 -5.887 -2.927 -9.452 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.182 -3.812 -8.774 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.050 -2.317 -7.496 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.523 -3.903 -6.920 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.674 -2.932 -6.688 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.257 -2.205 -4.393 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.149 -1.274 -5.621 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -4.967 -2.573 -4.720 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.592 -4.533 -4.829 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.286 -4.980 -5.142 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.036 -5.321 -6.362 1.00 0.00 H new ATOM 509 N PRO A 34 -3.512 -6.267 -8.695 1.00 0.00 N ATOM 510 CA PRO A 34 -3.643 -7.731 -8.673 1.00 0.00 C ATOM 511 C PRO A 34 -4.187 -8.253 -7.346 1.00 0.00 C ATOM 512 O PRO A 34 -4.426 -7.490 -6.410 1.00 0.00 O ATOM 513 CB PRO A 34 -2.203 -8.216 -8.875 1.00 0.00 C ATOM 514 CG PRO A 34 -1.361 -7.094 -8.381 1.00 0.00 C ATOM 515 CD PRO A 34 -2.099 -5.848 -8.763 1.00 0.00 C ATOM 0 HA PRO A 34 -4.345 -8.084 -9.428 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.011 -9.132 -8.317 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.000 -8.433 -9.924 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.221 -7.153 -7.302 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.369 -7.118 -8.833 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.888 -5.027 -8.078 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.826 -5.507 -9.762 1.00 0.00 H new ATOM 523 N TYR A 35 -4.372 -9.558 -7.271 1.00 0.00 N ATOM 524 CA TYR A 35 -4.831 -10.200 -6.055 1.00 0.00 C ATOM 525 C TYR A 35 -3.828 -11.284 -5.695 1.00 0.00 C ATOM 526 O TYR A 35 -3.331 -11.982 -6.582 1.00 0.00 O ATOM 527 CB TYR A 35 -6.222 -10.799 -6.292 1.00 0.00 C ATOM 528 CG TYR A 35 -6.973 -11.193 -5.040 1.00 0.00 C ATOM 529 CD1 TYR A 35 -7.470 -10.227 -4.176 1.00 0.00 C ATOM 530 CD2 TYR A 35 -7.206 -12.528 -4.740 1.00 0.00 C ATOM 531 CE1 TYR A 35 -8.177 -10.582 -3.043 1.00 0.00 C ATOM 532 CE2 TYR A 35 -7.916 -12.890 -3.612 1.00 0.00 C ATOM 533 CZ TYR A 35 -8.400 -11.913 -2.767 1.00 0.00 C ATOM 534 OH TYR A 35 -9.112 -12.268 -1.644 1.00 0.00 O ATOM 0 H TYR A 35 -4.209 -10.199 -8.047 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.906 -9.485 -5.236 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.822 -10.076 -6.845 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.118 -11.679 -6.927 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -7.302 -9.182 -4.392 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.826 -13.295 -5.399 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -8.553 -9.819 -2.377 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.091 -13.933 -3.393 1.00 0.00 H new ATOM 0 HH TYR A 35 -9.181 -13.244 -1.596 1.00 0.00 H new ATOM 544 N SER A 36 -3.521 -11.435 -4.416 1.00 0.00 N ATOM 545 CA SER A 36 -2.420 -12.299 -4.035 1.00 0.00 C ATOM 546 C SER A 36 -2.698 -13.117 -2.763 1.00 0.00 C ATOM 547 O SER A 36 -3.578 -13.976 -2.770 1.00 0.00 O ATOM 548 CB SER A 36 -1.172 -11.436 -3.897 1.00 0.00 C ATOM 549 OG SER A 36 -1.493 -10.196 -3.285 1.00 0.00 O ATOM 0 H SER A 36 -4.007 -10.982 -3.642 1.00 0.00 H new ATOM 0 HA SER A 36 -2.276 -13.048 -4.814 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.424 -11.960 -3.302 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.733 -11.261 -4.879 1.00 0.00 H new ATOM 0 HG SER A 36 -1.029 -10.126 -2.425 1.00 0.00 H new ATOM 555 N CYS A 37 -2.002 -12.836 -1.658 1.00 0.00 N ATOM 556 CA CYS A 37 -2.091 -13.714 -0.493 1.00 0.00 C ATOM 557 C CYS A 37 -2.929 -13.108 0.618 1.00 0.00 C ATOM 558 O CYS A 37 -3.631 -13.823 1.327 1.00 0.00 O ATOM 559 CB CYS A 37 -0.699 -14.098 0.045 1.00 0.00 C ATOM 560 SG CYS A 37 0.268 -12.739 0.767 1.00 0.00 S ATOM 0 H CYS A 37 -1.387 -12.030 -1.547 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.589 -14.621 -0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -0.823 -14.873 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.123 -14.537 -0.770 1.00 0.00 H new ATOM 565 N ARG A 38 -2.856 -11.784 0.756 1.00 0.00 N ATOM 566 CA ARG A 38 -3.555 -11.060 1.820 1.00 0.00 C ATOM 567 C ARG A 38 -3.072 -11.539 3.189 1.00 0.00 C ATOM 568 O ARG A 38 -3.709 -11.286 4.213 1.00 0.00 O ATOM 569 CB ARG A 38 -5.083 -11.222 1.722 1.00 0.00 C ATOM 570 CG ARG A 38 -5.677 -10.853 0.367 1.00 0.00 C ATOM 571 CD ARG A 38 -5.760 -12.061 -0.557 1.00 0.00 C ATOM 572 NE ARG A 38 -6.610 -13.110 0.004 1.00 0.00 N ATOM 573 CZ ARG A 38 -6.516 -14.406 -0.298 1.00 0.00 C ATOM 574 NH1 ARG A 38 -5.624 -14.833 -1.183 1.00 0.00 N ATOM 575 NH2 ARG A 38 -7.322 -15.279 0.290 1.00 0.00 N ATOM 0 H ARG A 38 -2.312 -11.184 0.136 1.00 0.00 H new ATOM 0 HA ARG A 38 -3.324 -10.002 1.698 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -5.340 -12.257 1.946 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.550 -10.604 2.489 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -6.673 -10.433 0.508 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.068 -10.079 -0.099 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.153 -11.753 -1.526 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -4.759 -12.457 -0.730 1.00 0.00 H new ATOM 0 HE ARG A 38 -7.326 -12.831 0.674 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.001 -14.168 -1.641 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.562 -15.826 -1.406 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -8.011 -14.959 0.971 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.253 -16.271 0.062 1.00 0.00 H new ATOM 589 N ALA A 39 -1.941 -12.236 3.195 1.00 0.00 N ATOM 590 CA ALA A 39 -1.400 -12.816 4.414 1.00 0.00 C ATOM 591 C ALA A 39 0.032 -12.355 4.648 1.00 0.00 C ATOM 592 O ALA A 39 0.622 -12.633 5.688 1.00 0.00 O ATOM 593 CB ALA A 39 -1.465 -14.334 4.354 1.00 0.00 C ATOM 0 H ALA A 39 -1.379 -12.413 2.362 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.008 -12.473 5.251 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -1.056 -14.752 5.274 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.502 -14.650 4.241 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.883 -14.690 3.504 1.00 0.00 H new ATOM 599 N GLY A 40 0.583 -11.653 3.666 1.00 0.00 N ATOM 600 CA GLY A 40 1.905 -11.082 3.816 1.00 0.00 C ATOM 601 C GLY A 40 2.995 -12.103 3.608 1.00 0.00 C ATOM 602 O GLY A 40 3.982 -12.126 4.341 1.00 0.00 O ATOM 0 H GLY A 40 0.136 -11.469 2.768 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.031 -10.269 3.101 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.001 -10.649 4.812 1.00 0.00 H new ATOM 606 N ALA A 41 2.816 -12.949 2.606 1.00 0.00 N ATOM 607 CA ALA A 41 3.794 -13.981 2.299 1.00 0.00 C ATOM 608 C ALA A 41 4.894 -13.430 1.398 1.00 0.00 C ATOM 609 O ALA A 41 5.902 -14.095 1.146 1.00 0.00 O ATOM 610 CB ALA A 41 3.111 -15.173 1.646 1.00 0.00 C ATOM 0 H ALA A 41 2.002 -12.941 1.991 1.00 0.00 H new ATOM 0 HA ALA A 41 4.254 -14.311 3.230 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.853 -15.939 1.421 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.363 -15.581 2.326 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.627 -14.854 0.723 1.00 0.00 H new ATOM 616 N CYS A 42 4.694 -12.211 0.920 1.00 0.00 N ATOM 617 CA CYS A 42 5.657 -11.549 0.056 1.00 0.00 C ATOM 618 C CYS A 42 5.530 -10.033 0.193 1.00 0.00 C ATOM 619 O CYS A 42 4.798 -9.542 1.058 1.00 0.00 O ATOM 620 CB CYS A 42 5.431 -11.983 -1.393 1.00 0.00 C ATOM 621 SG CYS A 42 3.732 -11.770 -1.980 1.00 0.00 S ATOM 0 H CYS A 42 3.862 -11.655 1.120 1.00 0.00 H new ATOM 0 HA CYS A 42 6.666 -11.835 0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.100 -11.414 -2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.708 -13.032 -1.493 1.00 0.00 H new ATOM 626 N SER A 43 6.260 -9.292 -0.633 1.00 0.00 N ATOM 627 CA SER A 43 6.194 -7.841 -0.599 1.00 0.00 C ATOM 628 C SER A 43 6.300 -7.254 -2.009 1.00 0.00 C ATOM 629 O SER A 43 6.682 -6.095 -2.188 1.00 0.00 O ATOM 630 CB SER A 43 7.298 -7.281 0.305 1.00 0.00 C ATOM 631 OG SER A 43 7.165 -5.880 0.473 1.00 0.00 O ATOM 0 H SER A 43 6.900 -9.672 -1.330 1.00 0.00 H new ATOM 0 HA SER A 43 5.227 -7.551 -0.188 1.00 0.00 H new ATOM 0 HB2 SER A 43 7.258 -7.771 1.278 1.00 0.00 H new ATOM 0 HB3 SER A 43 8.273 -7.507 -0.126 1.00 0.00 H new ATOM 0 HG SER A 43 7.513 -5.621 1.352 1.00 0.00 H new ATOM 637 N SER A 44 5.948 -8.053 -3.008 1.00 0.00 N ATOM 638 CA SER A 44 5.920 -7.578 -4.385 1.00 0.00 C ATOM 639 C SER A 44 4.674 -6.723 -4.597 1.00 0.00 C ATOM 640 O SER A 44 4.630 -5.833 -5.442 1.00 0.00 O ATOM 641 CB SER A 44 5.917 -8.770 -5.339 1.00 0.00 C ATOM 642 OG SER A 44 6.926 -9.703 -4.986 1.00 0.00 O ATOM 0 H SER A 44 5.679 -9.030 -2.891 1.00 0.00 H new ATOM 0 HA SER A 44 6.804 -6.973 -4.586 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.942 -9.257 -5.316 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.077 -8.424 -6.360 1.00 0.00 H new ATOM 0 HG SER A 44 6.905 -10.459 -5.609 1.00 0.00 H new ATOM 648 N CYS A 45 3.669 -7.005 -3.796 1.00 0.00 N ATOM 649 CA CYS A 45 2.413 -6.281 -3.816 1.00 0.00 C ATOM 650 C CYS A 45 2.434 -5.158 -2.789 1.00 0.00 C ATOM 651 O CYS A 45 1.420 -4.845 -2.164 1.00 0.00 O ATOM 652 CB CYS A 45 1.322 -7.286 -3.492 1.00 0.00 C ATOM 653 SG CYS A 45 2.024 -8.893 -3.048 1.00 0.00 S ATOM 0 H CYS A 45 3.700 -7.753 -3.103 1.00 0.00 H new ATOM 0 HA CYS A 45 2.239 -5.824 -4.790 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.713 -6.913 -2.669 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.662 -7.400 -4.352 1.00 0.00 H new ATOM 658 N ALA A 46 3.600 -4.562 -2.603 1.00 0.00 N ATOM 659 CA ALA A 46 3.771 -3.548 -1.582 1.00 0.00 C ATOM 660 C ALA A 46 3.346 -2.171 -2.077 1.00 0.00 C ATOM 661 O ALA A 46 4.008 -1.581 -2.935 1.00 0.00 O ATOM 662 CB ALA A 46 5.221 -3.520 -1.127 1.00 0.00 C ATOM 0 H ALA A 46 4.440 -4.764 -3.146 1.00 0.00 H new ATOM 0 HA ALA A 46 3.128 -3.805 -0.740 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.347 -2.757 -0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.493 -4.493 -0.719 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.864 -3.290 -1.976 1.00 0.00 H new ATOM 668 N GLY A 47 2.267 -1.655 -1.492 1.00 0.00 N ATOM 669 CA GLY A 47 1.814 -0.306 -1.780 1.00 0.00 C ATOM 670 C GLY A 47 2.794 0.720 -1.265 1.00 0.00 C ATOM 671 O GLY A 47 3.711 0.386 -0.522 1.00 0.00 O ATOM 0 H GLY A 47 1.692 -2.156 -0.815 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.687 -0.184 -2.856 1.00 0.00 H new ATOM 0 HA3 GLY A 47 0.838 -0.142 -1.323 1.00 0.00 H new ATOM 675 N LYS A 48 2.644 1.959 -1.671 1.00 0.00 N ATOM 676 CA LYS A 48 3.504 3.014 -1.182 1.00 0.00 C ATOM 677 C LYS A 48 2.713 4.167 -0.591 1.00 0.00 C ATOM 678 O LYS A 48 1.939 4.822 -1.282 1.00 0.00 O ATOM 679 CB LYS A 48 4.414 3.481 -2.307 1.00 0.00 C ATOM 680 CG LYS A 48 5.757 2.868 -2.228 1.00 0.00 C ATOM 681 CD LYS A 48 5.651 1.394 -2.478 1.00 0.00 C ATOM 682 CE LYS A 48 6.535 0.657 -1.533 1.00 0.00 C ATOM 683 NZ LYS A 48 6.751 -0.746 -1.964 1.00 0.00 N ATOM 0 H LYS A 48 1.935 2.262 -2.339 1.00 0.00 H new ATOM 0 HA LYS A 48 4.113 2.617 -0.370 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.959 3.234 -3.266 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.509 4.566 -2.269 1.00 0.00 H new ATOM 0 HG2 LYS A 48 6.420 3.325 -2.962 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.194 3.050 -1.246 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.618 1.068 -2.353 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.935 1.169 -3.506 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.495 1.167 -1.460 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.092 0.668 -0.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.117 -1.302 -1.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.850 -1.153 -2.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.438 -0.768 -2.744 1.00 0.00 H new ATOM 697 N VAL A 49 2.918 4.406 0.696 1.00 0.00 N ATOM 698 CA VAL A 49 2.246 5.497 1.385 1.00 0.00 C ATOM 699 C VAL A 49 2.727 6.846 0.827 1.00 0.00 C ATOM 700 O VAL A 49 3.775 7.373 1.198 1.00 0.00 O ATOM 701 CB VAL A 49 2.406 5.398 2.949 1.00 0.00 C ATOM 702 CG1 VAL A 49 2.460 6.766 3.606 1.00 0.00 C ATOM 703 CG2 VAL A 49 1.240 4.633 3.545 1.00 0.00 C ATOM 0 H VAL A 49 3.545 3.858 1.285 1.00 0.00 H new ATOM 0 HA VAL A 49 1.176 5.418 1.194 1.00 0.00 H new ATOM 0 HB VAL A 49 3.347 4.881 3.137 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.571 6.648 4.684 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.309 7.325 3.213 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.539 7.308 3.393 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.361 4.570 4.626 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.309 5.150 3.313 1.00 0.00 H new ATOM 0 HG23 VAL A 49 1.211 3.628 3.124 1.00 0.00 H new ATOM 713 N ALA A 50 1.972 7.367 -0.129 1.00 0.00 N ATOM 714 CA ALA A 50 2.250 8.666 -0.698 1.00 0.00 C ATOM 715 C ALA A 50 1.799 9.746 0.265 1.00 0.00 C ATOM 716 O ALA A 50 2.415 10.805 0.393 1.00 0.00 O ATOM 717 CB ALA A 50 1.501 8.790 -2.002 1.00 0.00 C ATOM 0 H ALA A 50 1.156 6.901 -0.526 1.00 0.00 H new ATOM 0 HA ALA A 50 3.319 8.779 -0.877 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.700 9.766 -2.445 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.829 8.007 -2.686 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.432 8.686 -1.819 1.00 0.00 H new ATOM 723 N ALA A 51 0.713 9.445 0.945 1.00 0.00 N ATOM 724 CA ALA A 51 0.105 10.350 1.887 1.00 0.00 C ATOM 725 C ALA A 51 -0.479 9.560 3.033 1.00 0.00 C ATOM 726 O ALA A 51 -0.597 8.340 2.938 1.00 0.00 O ATOM 727 CB ALA A 51 -0.996 11.131 1.208 1.00 0.00 C ATOM 0 H ALA A 51 0.225 8.554 0.856 1.00 0.00 H new ATOM 0 HA ALA A 51 0.860 11.041 2.262 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.453 11.814 1.924 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.579 11.701 0.378 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.752 10.442 0.831 1.00 0.00 H new ATOM 733 N GLY A 52 -0.857 10.257 4.092 1.00 0.00 N ATOM 734 CA GLY A 52 -1.520 9.619 5.207 1.00 0.00 C ATOM 735 C GLY A 52 -0.705 8.501 5.812 1.00 0.00 C ATOM 736 O GLY A 52 0.518 8.462 5.664 1.00 0.00 O ATOM 0 H GLY A 52 -0.715 11.261 4.199 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.730 10.365 5.974 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.480 9.224 4.875 1.00 0.00 H new ATOM 740 N THR A 53 -1.378 7.589 6.497 1.00 0.00 N ATOM 741 CA THR A 53 -0.708 6.447 7.089 1.00 0.00 C ATOM 742 C THR A 53 -1.569 5.196 7.010 1.00 0.00 C ATOM 743 O THR A 53 -2.777 5.269 6.767 1.00 0.00 O ATOM 744 CB THR A 53 -0.339 6.708 8.557 1.00 0.00 C ATOM 745 OG1 THR A 53 -1.500 7.125 9.295 1.00 0.00 O ATOM 746 CG2 THR A 53 0.736 7.774 8.662 1.00 0.00 C ATOM 0 H THR A 53 -2.385 7.619 6.655 1.00 0.00 H new ATOM 0 HA THR A 53 0.205 6.291 6.515 1.00 0.00 H new ATOM 0 HB THR A 53 0.044 5.779 8.978 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.936 6.341 9.689 1.00 0.00 H new ATOM 0 HG21 THR A 53 0.981 7.942 9.711 1.00 0.00 H new ATOM 0 HG22 THR A 53 1.628 7.445 8.129 1.00 0.00 H new ATOM 0 HG23 THR A 53 0.372 8.702 8.221 1.00 0.00 H new ATOM 754 N VAL A 54 -0.933 4.056 7.227 1.00 0.00 N ATOM 755 CA VAL A 54 -1.585 2.758 7.167 1.00 0.00 C ATOM 756 C VAL A 54 -1.014 1.860 8.266 1.00 0.00 C ATOM 757 O VAL A 54 -0.057 2.243 8.940 1.00 0.00 O ATOM 758 CB VAL A 54 -1.344 2.075 5.815 1.00 0.00 C ATOM 759 CG1 VAL A 54 -1.901 2.898 4.660 1.00 0.00 C ATOM 760 CG2 VAL A 54 0.137 1.832 5.639 1.00 0.00 C ATOM 0 H VAL A 54 0.061 4.005 7.452 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.656 2.911 7.300 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.873 1.122 5.807 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.710 2.381 3.720 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.975 3.029 4.791 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.416 3.874 4.642 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.315 1.347 4.679 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.668 2.784 5.668 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.498 1.190 6.443 1.00 0.00 H new ATOM 770 N ASP A 55 -1.589 0.679 8.445 1.00 0.00 N ATOM 771 CA ASP A 55 -1.070 -0.269 9.425 1.00 0.00 C ATOM 772 C ASP A 55 -0.371 -1.447 8.747 1.00 0.00 C ATOM 773 O ASP A 55 -1.016 -2.419 8.357 1.00 0.00 O ATOM 774 CB ASP A 55 -2.208 -0.785 10.308 1.00 0.00 C ATOM 775 CG ASP A 55 -1.726 -1.757 11.365 1.00 0.00 C ATOM 776 OD1 ASP A 55 -1.139 -1.305 12.369 1.00 0.00 O ATOM 777 OD2 ASP A 55 -1.946 -2.978 11.201 1.00 0.00 O ATOM 0 H ASP A 55 -2.408 0.355 7.930 1.00 0.00 H new ATOM 0 HA ASP A 55 -0.337 0.254 10.039 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.699 0.059 10.792 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.956 -1.274 9.683 1.00 0.00 H new ATOM 782 N GLN A 56 0.948 -1.347 8.605 1.00 0.00 N ATOM 783 CA GLN A 56 1.764 -2.433 8.066 1.00 0.00 C ATOM 784 C GLN A 56 3.012 -2.652 8.918 1.00 0.00 C ATOM 785 O GLN A 56 4.132 -2.697 8.409 1.00 0.00 O ATOM 786 CB GLN A 56 2.157 -2.155 6.614 1.00 0.00 C ATOM 787 CG GLN A 56 2.048 -0.703 6.225 1.00 0.00 C ATOM 788 CD GLN A 56 3.008 0.218 6.928 1.00 0.00 C ATOM 789 OE1 GLN A 56 2.744 0.709 8.021 1.00 0.00 O ATOM 790 NE2 GLN A 56 4.107 0.490 6.272 1.00 0.00 N ATOM 0 H GLN A 56 1.480 -0.515 8.859 1.00 0.00 H new ATOM 0 HA GLN A 56 1.164 -3.342 8.092 1.00 0.00 H new ATOM 0 HB2 GLN A 56 3.182 -2.489 6.454 1.00 0.00 H new ATOM 0 HB3 GLN A 56 1.522 -2.747 5.955 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.207 -0.618 5.150 1.00 0.00 H new ATOM 0 HG3 GLN A 56 1.031 -0.364 6.424 1.00 0.00 H new ATOM 0 HE21 GLN A 56 4.281 0.056 5.366 1.00 0.00 H new ATOM 0 HE22 GLN A 56 4.790 1.136 6.667 1.00 0.00 H new ATOM 799 N SER A 57 2.806 -2.792 10.218 1.00 0.00 N ATOM 800 CA SER A 57 3.903 -2.971 11.156 1.00 0.00 C ATOM 801 C SER A 57 4.566 -4.337 10.968 1.00 0.00 C ATOM 802 O SER A 57 5.795 -4.454 11.005 1.00 0.00 O ATOM 803 CB SER A 57 3.389 -2.815 12.592 1.00 0.00 C ATOM 804 OG SER A 57 4.423 -3.020 13.541 1.00 0.00 O ATOM 0 H SER A 57 1.882 -2.785 10.650 1.00 0.00 H new ATOM 0 HA SER A 57 4.655 -2.206 10.963 1.00 0.00 H new ATOM 0 HB2 SER A 57 2.967 -1.818 12.722 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.584 -3.528 12.770 1.00 0.00 H new ATOM 0 HG SER A 57 4.063 -2.912 14.446 1.00 0.00 H new ATOM 810 N ASP A 58 3.755 -5.364 10.738 1.00 0.00 N ATOM 811 CA ASP A 58 4.263 -6.725 10.571 1.00 0.00 C ATOM 812 C ASP A 58 4.586 -7.015 9.109 1.00 0.00 C ATOM 813 O ASP A 58 4.295 -8.092 8.591 1.00 0.00 O ATOM 814 CB ASP A 58 3.256 -7.757 11.103 1.00 0.00 C ATOM 815 CG ASP A 58 1.906 -7.692 10.413 1.00 0.00 C ATOM 816 OD1 ASP A 58 1.197 -6.677 10.591 1.00 0.00 O ATOM 817 OD2 ASP A 58 1.534 -8.663 9.718 1.00 0.00 O ATOM 0 H ASP A 58 2.741 -5.282 10.663 1.00 0.00 H new ATOM 0 HA ASP A 58 5.183 -6.805 11.150 1.00 0.00 H new ATOM 0 HB2 ASP A 58 3.672 -8.757 10.979 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.117 -7.600 12.173 1.00 0.00 H new ATOM 822 N GLN A 59 5.202 -6.051 8.444 1.00 0.00 N ATOM 823 CA GLN A 59 5.585 -6.226 7.055 1.00 0.00 C ATOM 824 C GLN A 59 6.898 -7.006 6.979 1.00 0.00 C ATOM 825 O GLN A 59 7.714 -6.937 7.898 1.00 0.00 O ATOM 826 CB GLN A 59 5.702 -4.870 6.358 1.00 0.00 C ATOM 827 CG GLN A 59 5.499 -4.959 4.856 1.00 0.00 C ATOM 828 CD GLN A 59 5.336 -3.608 4.192 1.00 0.00 C ATOM 829 OE1 GLN A 59 4.842 -2.660 4.795 1.00 0.00 O ATOM 830 NE2 GLN A 59 5.733 -3.515 2.933 1.00 0.00 N ATOM 0 H GLN A 59 5.446 -5.144 8.842 1.00 0.00 H new ATOM 0 HA GLN A 59 4.814 -6.797 6.537 1.00 0.00 H new ATOM 0 HB2 GLN A 59 4.966 -4.186 6.779 1.00 0.00 H new ATOM 0 HB3 GLN A 59 6.685 -4.446 6.562 1.00 0.00 H new ATOM 0 HG2 GLN A 59 6.350 -5.474 4.411 1.00 0.00 H new ATOM 0 HG3 GLN A 59 4.617 -5.566 4.651 1.00 0.00 H new ATOM 0 HE21 GLN A 59 6.139 -4.325 2.465 1.00 0.00 H new ATOM 0 HE22 GLN A 59 5.633 -2.633 2.430 1.00 0.00 H new ATOM 839 N SER A 60 7.083 -7.742 5.884 1.00 0.00 N ATOM 840 CA SER A 60 8.200 -8.679 5.729 1.00 0.00 C ATOM 841 C SER A 60 9.561 -8.048 6.041 1.00 0.00 C ATOM 842 O SER A 60 10.087 -8.208 7.143 1.00 0.00 O ATOM 843 CB SER A 60 8.195 -9.251 4.311 1.00 0.00 C ATOM 844 OG SER A 60 8.067 -8.215 3.350 1.00 0.00 O ATOM 0 H SER A 60 6.462 -7.707 5.076 1.00 0.00 H new ATOM 0 HA SER A 60 8.055 -9.477 6.457 1.00 0.00 H new ATOM 0 HB2 SER A 60 9.117 -9.805 4.134 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.372 -9.958 4.202 1.00 0.00 H new ATOM 0 HG SER A 60 7.129 -7.937 3.292 1.00 0.00 H new ATOM 850 N PHE A 61 10.136 -7.340 5.077 1.00 0.00 N ATOM 851 CA PHE A 61 11.443 -6.728 5.279 1.00 0.00 C ATOM 852 C PHE A 61 11.360 -5.210 5.189 1.00 0.00 C ATOM 853 O PHE A 61 12.374 -4.523 5.084 1.00 0.00 O ATOM 854 CB PHE A 61 12.484 -7.293 4.296 1.00 0.00 C ATOM 855 CG PHE A 61 12.195 -7.053 2.838 1.00 0.00 C ATOM 856 CD1 PHE A 61 11.198 -7.760 2.185 1.00 0.00 C ATOM 857 CD2 PHE A 61 12.939 -6.135 2.115 1.00 0.00 C ATOM 858 CE1 PHE A 61 10.946 -7.552 0.844 1.00 0.00 C ATOM 859 CE2 PHE A 61 12.693 -5.923 0.772 1.00 0.00 C ATOM 860 CZ PHE A 61 11.694 -6.633 0.136 1.00 0.00 C ATOM 0 H PHE A 61 9.724 -7.177 4.158 1.00 0.00 H new ATOM 0 HA PHE A 61 11.774 -6.981 6.286 1.00 0.00 H new ATOM 0 HB2 PHE A 61 13.455 -6.858 4.532 1.00 0.00 H new ATOM 0 HB3 PHE A 61 12.567 -8.367 4.460 1.00 0.00 H new ATOM 0 HD1 PHE A 61 10.611 -8.483 2.732 1.00 0.00 H new ATOM 0 HD2 PHE A 61 13.722 -5.578 2.608 1.00 0.00 H new ATOM 0 HE1 PHE A 61 10.164 -8.108 0.349 1.00 0.00 H new ATOM 0 HE2 PHE A 61 13.281 -5.204 0.221 1.00 0.00 H new ATOM 0 HZ PHE A 61 11.498 -6.470 -0.913 1.00 0.00 H new ATOM 870 N LEU A 62 10.141 -4.693 5.234 1.00 0.00 N ATOM 871 CA LEU A 62 9.914 -3.259 5.316 1.00 0.00 C ATOM 872 C LEU A 62 9.874 -2.838 6.784 1.00 0.00 C ATOM 873 O LEU A 62 9.316 -3.554 7.619 1.00 0.00 O ATOM 874 CB LEU A 62 8.604 -2.901 4.628 1.00 0.00 C ATOM 875 CG LEU A 62 8.338 -1.407 4.493 1.00 0.00 C ATOM 876 CD1 LEU A 62 7.796 -1.101 3.116 1.00 0.00 C ATOM 877 CD2 LEU A 62 7.364 -0.934 5.563 1.00 0.00 C ATOM 0 H LEU A 62 9.288 -5.251 5.215 1.00 0.00 H new ATOM 0 HA LEU A 62 10.725 -2.731 4.814 1.00 0.00 H new ATOM 0 HB2 LEU A 62 8.599 -3.348 3.634 1.00 0.00 H new ATOM 0 HB3 LEU A 62 7.783 -3.353 5.185 1.00 0.00 H new ATOM 0 HG LEU A 62 9.279 -0.873 4.630 1.00 0.00 H new ATOM 0 HD11 LEU A 62 7.609 -0.031 3.028 1.00 0.00 H new ATOM 0 HD12 LEU A 62 8.523 -1.405 2.363 1.00 0.00 H new ATOM 0 HD13 LEU A 62 6.865 -1.646 2.962 1.00 0.00 H new ATOM 0 HD21 LEU A 62 7.188 0.136 5.448 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.421 -1.470 5.459 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.785 -1.128 6.550 1.00 0.00 H new ATOM 889 N ASP A 63 10.467 -1.698 7.105 1.00 0.00 N ATOM 890 CA ASP A 63 10.533 -1.244 8.492 1.00 0.00 C ATOM 891 C ASP A 63 9.662 -0.018 8.721 1.00 0.00 C ATOM 892 O ASP A 63 9.114 0.541 7.773 1.00 0.00 O ATOM 893 CB ASP A 63 11.968 -0.929 8.891 1.00 0.00 C ATOM 894 CG ASP A 63 12.883 -2.129 8.796 1.00 0.00 C ATOM 895 OD1 ASP A 63 12.798 -3.021 9.665 1.00 0.00 O ATOM 896 OD2 ASP A 63 13.689 -2.186 7.847 1.00 0.00 O ATOM 0 H ASP A 63 10.908 -1.072 6.431 1.00 0.00 H new ATOM 0 HA ASP A 63 10.157 -2.057 9.113 1.00 0.00 H new ATOM 0 HB2 ASP A 63 12.352 -0.135 8.251 1.00 0.00 H new ATOM 0 HB3 ASP A 63 11.981 -0.549 9.913 1.00 0.00 H new ATOM 901 N ASP A 64 9.550 0.406 9.974 1.00 0.00 N ATOM 902 CA ASP A 64 8.736 1.572 10.331 1.00 0.00 C ATOM 903 C ASP A 64 9.191 2.812 9.566 1.00 0.00 C ATOM 904 O ASP A 64 8.371 3.575 9.044 1.00 0.00 O ATOM 905 CB ASP A 64 8.819 1.830 11.839 1.00 0.00 C ATOM 906 CG ASP A 64 7.974 3.010 12.282 1.00 0.00 C ATOM 907 OD1 ASP A 64 8.471 4.156 12.236 1.00 0.00 O ATOM 908 OD2 ASP A 64 6.815 2.796 12.698 1.00 0.00 O ATOM 0 H ASP A 64 10.013 -0.039 10.766 1.00 0.00 H new ATOM 0 HA ASP A 64 7.702 1.361 10.058 1.00 0.00 H new ATOM 0 HB2 ASP A 64 8.496 0.937 12.374 1.00 0.00 H new ATOM 0 HB3 ASP A 64 9.858 2.009 12.116 1.00 0.00 H new ATOM 913 N ALA A 65 10.506 2.988 9.479 1.00 0.00 N ATOM 914 CA ALA A 65 11.090 4.126 8.776 1.00 0.00 C ATOM 915 C ALA A 65 10.633 4.170 7.326 1.00 0.00 C ATOM 916 O ALA A 65 10.434 5.244 6.759 1.00 0.00 O ATOM 917 CB ALA A 65 12.604 4.069 8.841 1.00 0.00 C ATOM 0 H ALA A 65 11.191 2.353 9.889 1.00 0.00 H new ATOM 0 HA ALA A 65 10.747 5.035 9.270 1.00 0.00 H new ATOM 0 HB1 ALA A 65 13.023 4.925 8.312 1.00 0.00 H new ATOM 0 HB2 ALA A 65 12.925 4.094 9.882 1.00 0.00 H new ATOM 0 HB3 ALA A 65 12.954 3.148 8.375 1.00 0.00 H new ATOM 923 N GLN A 66 10.460 2.997 6.732 1.00 0.00 N ATOM 924 CA GLN A 66 9.995 2.898 5.366 1.00 0.00 C ATOM 925 C GLN A 66 8.588 3.463 5.223 1.00 0.00 C ATOM 926 O GLN A 66 8.271 4.063 4.206 1.00 0.00 O ATOM 927 CB GLN A 66 10.021 1.447 4.919 1.00 0.00 C ATOM 928 CG GLN A 66 11.399 0.827 4.934 1.00 0.00 C ATOM 929 CD GLN A 66 12.257 1.290 3.781 1.00 0.00 C ATOM 930 OE1 GLN A 66 12.166 2.432 3.334 1.00 0.00 O ATOM 931 NE2 GLN A 66 13.078 0.392 3.275 1.00 0.00 N ATOM 0 H GLN A 66 10.637 2.099 7.183 1.00 0.00 H new ATOM 0 HA GLN A 66 10.661 3.485 4.733 1.00 0.00 H new ATOM 0 HB2 GLN A 66 9.365 0.866 5.566 1.00 0.00 H new ATOM 0 HB3 GLN A 66 9.614 1.380 3.910 1.00 0.00 H new ATOM 0 HG2 GLN A 66 11.894 1.074 5.873 1.00 0.00 H new ATOM 0 HG3 GLN A 66 11.305 -0.258 4.899 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.121 -0.544 3.678 1.00 0.00 H new ATOM 0 HE22 GLN A 66 13.671 0.633 2.481 1.00 0.00 H new ATOM 940 N MET A 67 7.745 3.282 6.237 1.00 0.00 N ATOM 941 CA MET A 67 6.402 3.833 6.198 1.00 0.00 C ATOM 942 C MET A 67 6.467 5.350 6.167 1.00 0.00 C ATOM 943 O MET A 67 5.716 5.997 5.441 1.00 0.00 O ATOM 944 CB MET A 67 5.577 3.393 7.403 1.00 0.00 C ATOM 945 CG MET A 67 4.094 3.647 7.206 1.00 0.00 C ATOM 946 SD MET A 67 3.154 3.638 8.745 1.00 0.00 S ATOM 947 CE MET A 67 3.832 5.076 9.572 1.00 0.00 C ATOM 0 H MET A 67 7.969 2.763 7.086 1.00 0.00 H new ATOM 0 HA MET A 67 5.919 3.458 5.296 1.00 0.00 H new ATOM 0 HB2 MET A 67 5.741 2.331 7.585 1.00 0.00 H new ATOM 0 HB3 MET A 67 5.920 3.925 8.290 1.00 0.00 H new ATOM 0 HG2 MET A 67 3.960 4.610 6.713 1.00 0.00 H new ATOM 0 HG3 MET A 67 3.689 2.888 6.537 1.00 0.00 H new ATOM 0 HE1 MET A 67 3.116 5.445 10.306 1.00 0.00 H new ATOM 0 HE2 MET A 67 4.760 4.803 10.075 1.00 0.00 H new ATOM 0 HE3 MET A 67 4.033 5.856 8.838 1.00 0.00 H new ATOM 957 N GLY A 68 7.380 5.909 6.958 1.00 0.00 N ATOM 958 CA GLY A 68 7.602 7.345 6.939 1.00 0.00 C ATOM 959 C GLY A 68 8.162 7.799 5.607 1.00 0.00 C ATOM 960 O GLY A 68 7.878 8.904 5.142 1.00 0.00 O ATOM 0 H GLY A 68 7.970 5.393 7.611 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.663 7.863 7.136 1.00 0.00 H new ATOM 0 HA3 GLY A 68 8.291 7.619 7.738 1.00 0.00 H new ATOM 964 N ASN A 69 8.957 6.932 4.993 1.00 0.00 N ATOM 965 CA ASN A 69 9.476 7.170 3.655 1.00 0.00 C ATOM 966 C ASN A 69 8.373 7.013 2.620 1.00 0.00 C ATOM 967 O ASN A 69 8.483 7.486 1.490 1.00 0.00 O ATOM 968 CB ASN A 69 10.593 6.177 3.349 1.00 0.00 C ATOM 969 CG ASN A 69 11.924 6.562 3.960 1.00 0.00 C ATOM 970 OD1 ASN A 69 12.211 7.740 4.174 1.00 0.00 O ATOM 971 ND2 ASN A 69 12.754 5.567 4.231 1.00 0.00 N ATOM 0 H ASN A 69 9.258 6.050 5.407 1.00 0.00 H new ATOM 0 HA ASN A 69 9.864 8.188 3.612 1.00 0.00 H new ATOM 0 HB2 ASN A 69 10.304 5.192 3.716 1.00 0.00 H new ATOM 0 HB3 ASN A 69 10.708 6.093 2.268 1.00 0.00 H new ATOM 0 HD21 ASN A 69 13.671 5.763 4.633 1.00 0.00 H new ATOM 0 HD22 ASN A 69 12.477 4.605 4.038 1.00 0.00 H new ATOM 978 N GLY A 70 7.303 6.355 3.025 1.00 0.00 N ATOM 979 CA GLY A 70 6.159 6.184 2.163 1.00 0.00 C ATOM 980 C GLY A 70 6.144 4.844 1.464 1.00 0.00 C ATOM 981 O GLY A 70 5.671 4.730 0.339 1.00 0.00 O ATOM 0 H GLY A 70 7.206 5.931 3.948 1.00 0.00 H new ATOM 0 HA2 GLY A 70 5.248 6.291 2.751 1.00 0.00 H new ATOM 0 HA3 GLY A 70 6.151 6.978 1.416 1.00 0.00 H new ATOM 985 N PHE A 71 6.673 3.828 2.120 1.00 0.00 N ATOM 986 CA PHE A 71 6.697 2.485 1.563 1.00 0.00 C ATOM 987 C PHE A 71 5.934 1.540 2.491 1.00 0.00 C ATOM 988 O PHE A 71 6.190 1.511 3.694 1.00 0.00 O ATOM 989 CB PHE A 71 8.154 2.024 1.370 1.00 0.00 C ATOM 990 CG PHE A 71 9.043 3.042 0.679 1.00 0.00 C ATOM 991 CD1 PHE A 71 8.611 3.723 -0.448 1.00 0.00 C ATOM 992 CD2 PHE A 71 10.312 3.315 1.158 1.00 0.00 C ATOM 993 CE1 PHE A 71 9.409 4.649 -1.084 1.00 0.00 C ATOM 994 CE2 PHE A 71 11.125 4.243 0.527 1.00 0.00 C ATOM 995 CZ PHE A 71 10.672 4.912 -0.595 1.00 0.00 C ATOM 0 H PHE A 71 7.095 3.907 3.045 1.00 0.00 H new ATOM 0 HA PHE A 71 6.212 2.478 0.587 1.00 0.00 H new ATOM 0 HB2 PHE A 71 8.581 1.788 2.345 1.00 0.00 H new ATOM 0 HB3 PHE A 71 8.157 1.102 0.789 1.00 0.00 H new ATOM 0 HD1 PHE A 71 7.624 3.523 -0.838 1.00 0.00 H new ATOM 0 HD2 PHE A 71 10.674 2.798 2.035 1.00 0.00 H new ATOM 0 HE1 PHE A 71 9.048 5.166 -1.961 1.00 0.00 H new ATOM 0 HE2 PHE A 71 12.114 4.444 0.912 1.00 0.00 H new ATOM 0 HZ PHE A 71 11.304 5.637 -1.086 1.00 0.00 H new ATOM 1005 N VAL A 72 4.983 0.780 1.933 1.00 0.00 N ATOM 1006 CA VAL A 72 4.004 0.034 2.736 1.00 0.00 C ATOM 1007 C VAL A 72 3.564 -1.270 2.044 1.00 0.00 C ATOM 1008 O VAL A 72 4.116 -1.648 1.015 1.00 0.00 O ATOM 1009 CB VAL A 72 2.776 0.923 3.041 1.00 0.00 C ATOM 1010 CG1 VAL A 72 3.186 2.125 3.865 1.00 0.00 C ATOM 1011 CG2 VAL A 72 2.106 1.364 1.755 1.00 0.00 C ATOM 0 H VAL A 72 4.870 0.665 0.926 1.00 0.00 H new ATOM 0 HA VAL A 72 4.489 -0.243 3.672 1.00 0.00 H new ATOM 0 HB VAL A 72 2.060 0.337 3.617 1.00 0.00 H new ATOM 0 HG11 VAL A 72 2.310 2.741 4.071 1.00 0.00 H new ATOM 0 HG12 VAL A 72 3.623 1.789 4.805 1.00 0.00 H new ATOM 0 HG13 VAL A 72 3.920 2.712 3.313 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.244 1.989 1.989 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.814 1.934 1.153 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.778 0.487 1.197 1.00 0.00 H new ATOM 1021 N LEU A 73 2.631 -1.990 2.667 1.00 0.00 N ATOM 1022 CA LEU A 73 2.141 -3.279 2.157 1.00 0.00 C ATOM 1023 C LEU A 73 0.655 -3.196 1.814 1.00 0.00 C ATOM 1024 O LEU A 73 -0.101 -2.543 2.512 1.00 0.00 O ATOM 1025 CB LEU A 73 2.355 -4.382 3.194 1.00 0.00 C ATOM 1026 CG LEU A 73 1.952 -5.790 2.748 1.00 0.00 C ATOM 1027 CD1 LEU A 73 2.830 -6.267 1.599 1.00 0.00 C ATOM 1028 CD2 LEU A 73 2.029 -6.759 3.916 1.00 0.00 C ATOM 0 H LEU A 73 2.191 -1.699 3.540 1.00 0.00 H new ATOM 0 HA LEU A 73 2.704 -3.515 1.254 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.409 -4.395 3.473 1.00 0.00 H new ATOM 0 HB3 LEU A 73 1.791 -4.128 4.091 1.00 0.00 H new ATOM 0 HG LEU A 73 0.922 -5.754 2.395 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.525 -7.270 1.300 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.724 -5.588 0.753 1.00 0.00 H new ATOM 0 HD13 LEU A 73 3.871 -6.286 1.920 1.00 0.00 H new ATOM 0 HD21 LEU A 73 1.739 -7.755 3.582 1.00 0.00 H new ATOM 0 HD22 LEU A 73 3.049 -6.787 4.299 1.00 0.00 H new ATOM 0 HD23 LEU A 73 1.354 -6.431 4.706 1.00 0.00 H new ATOM 1040 N THR A 74 0.245 -3.805 0.708 1.00 0.00 N ATOM 1041 CA THR A 74 -1.166 -3.803 0.339 1.00 0.00 C ATOM 1042 C THR A 74 -1.910 -5.033 0.890 1.00 0.00 C ATOM 1043 O THR A 74 -3.098 -4.952 1.203 1.00 0.00 O ATOM 1044 CB THR A 74 -1.341 -3.751 -1.188 1.00 0.00 C ATOM 1045 OG1 THR A 74 -0.353 -2.885 -1.757 1.00 0.00 O ATOM 1046 CG2 THR A 74 -2.725 -3.239 -1.558 1.00 0.00 C ATOM 0 H THR A 74 0.858 -4.299 0.060 1.00 0.00 H new ATOM 0 HA THR A 74 -1.599 -2.908 0.785 1.00 0.00 H new ATOM 0 HB THR A 74 -1.223 -4.761 -1.580 1.00 0.00 H new ATOM 0 HG1 THR A 74 0.434 -3.410 -2.014 1.00 0.00 H new ATOM 0 HG21 THR A 74 -2.825 -3.211 -2.643 1.00 0.00 H new ATOM 0 HG22 THR A 74 -3.482 -3.903 -1.141 1.00 0.00 H new ATOM 0 HG23 THR A 74 -2.861 -2.235 -1.155 1.00 0.00 H new ATOM 1054 N CYS A 75 -1.209 -6.163 1.017 1.00 0.00 N ATOM 1055 CA CYS A 75 -1.841 -7.416 1.449 1.00 0.00 C ATOM 1056 C CYS A 75 -2.282 -7.385 2.914 1.00 0.00 C ATOM 1057 O CYS A 75 -3.406 -7.766 3.228 1.00 0.00 O ATOM 1058 CB CYS A 75 -0.917 -8.614 1.203 1.00 0.00 C ATOM 1059 SG CYS A 75 -1.225 -9.485 -0.361 1.00 0.00 S ATOM 0 H CYS A 75 -0.209 -6.238 0.828 1.00 0.00 H new ATOM 0 HA CYS A 75 -2.740 -7.527 0.843 1.00 0.00 H new ATOM 0 HB2 CYS A 75 0.117 -8.269 1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -1.028 -9.319 2.027 1.00 0.00 H new ATOM 1064 N VAL A 76 -1.407 -6.949 3.811 1.00 0.00 N ATOM 1065 CA VAL A 76 -1.734 -6.935 5.235 1.00 0.00 C ATOM 1066 C VAL A 76 -1.552 -5.538 5.808 1.00 0.00 C ATOM 1067 O VAL A 76 -0.775 -5.320 6.738 1.00 0.00 O ATOM 1068 CB VAL A 76 -0.875 -7.937 6.042 1.00 0.00 C ATOM 1069 CG1 VAL A 76 -1.400 -8.090 7.465 1.00 0.00 C ATOM 1070 CG2 VAL A 76 -0.837 -9.283 5.351 1.00 0.00 C ATOM 0 H VAL A 76 -0.475 -6.603 3.584 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.777 -7.238 5.323 1.00 0.00 H new ATOM 0 HB VAL A 76 0.139 -7.540 6.094 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -0.777 -8.800 8.008 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -1.373 -7.124 7.969 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -2.426 -8.456 7.437 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.228 -9.974 5.934 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.850 -9.676 5.264 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.406 -9.169 4.356 1.00 0.00 H new ATOM 1080 N ALA A 77 -2.247 -4.581 5.225 1.00 0.00 N ATOM 1081 CA ALA A 77 -2.183 -3.219 5.703 1.00 0.00 C ATOM 1082 C ALA A 77 -3.399 -2.433 5.275 1.00 0.00 C ATOM 1083 O ALA A 77 -3.962 -2.665 4.203 1.00 0.00 O ATOM 1084 CB ALA A 77 -0.933 -2.539 5.205 1.00 0.00 C ATOM 0 H ALA A 77 -2.860 -4.723 4.422 1.00 0.00 H new ATOM 0 HA ALA A 77 -2.159 -3.252 6.792 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -0.904 -1.514 5.576 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -0.057 -3.080 5.563 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -0.933 -2.530 4.115 1.00 0.00 H new ATOM 1090 N TYR A 78 -3.805 -1.517 6.124 1.00 0.00 N ATOM 1091 CA TYR A 78 -4.890 -0.615 5.814 1.00 0.00 C ATOM 1092 C TYR A 78 -4.657 0.735 6.456 1.00 0.00 C ATOM 1093 O TYR A 78 -3.924 0.833 7.428 1.00 0.00 O ATOM 1094 CB TYR A 78 -6.218 -1.181 6.276 1.00 0.00 C ATOM 1095 CG TYR A 78 -6.199 -1.816 7.652 1.00 0.00 C ATOM 1096 CD1 TYR A 78 -6.111 -1.043 8.799 1.00 0.00 C ATOM 1097 CD2 TYR A 78 -6.273 -3.196 7.797 1.00 0.00 C ATOM 1098 CE1 TYR A 78 -6.093 -1.625 10.051 1.00 0.00 C ATOM 1099 CE2 TYR A 78 -6.263 -3.784 9.044 1.00 0.00 C ATOM 1100 CZ TYR A 78 -6.173 -2.996 10.168 1.00 0.00 C ATOM 1101 OH TYR A 78 -6.156 -3.583 11.414 1.00 0.00 O ATOM 0 H TYR A 78 -3.394 -1.376 7.047 1.00 0.00 H new ATOM 0 HA TYR A 78 -4.923 -0.494 4.731 1.00 0.00 H new ATOM 0 HB2 TYR A 78 -6.958 -0.381 6.272 1.00 0.00 H new ATOM 0 HB3 TYR A 78 -6.550 -1.926 5.553 1.00 0.00 H new ATOM 0 HD1 TYR A 78 -6.056 0.032 8.712 1.00 0.00 H new ATOM 0 HD2 TYR A 78 -6.340 -3.819 6.917 1.00 0.00 H new ATOM 0 HE1 TYR A 78 -6.017 -1.009 10.935 1.00 0.00 H new ATOM 0 HE2 TYR A 78 -6.326 -4.858 9.138 1.00 0.00 H new ATOM 0 HH TYR A 78 -6.222 -4.556 11.318 1.00 0.00 H new ATOM 1111 N PRO A 79 -5.291 1.784 5.928 1.00 0.00 N ATOM 1112 CA PRO A 79 -5.096 3.147 6.400 1.00 0.00 C ATOM 1113 C PRO A 79 -5.460 3.320 7.862 1.00 0.00 C ATOM 1114 O PRO A 79 -6.539 2.931 8.298 1.00 0.00 O ATOM 1115 CB PRO A 79 -6.033 3.978 5.521 1.00 0.00 C ATOM 1116 CG PRO A 79 -7.017 3.008 4.986 1.00 0.00 C ATOM 1117 CD PRO A 79 -6.269 1.724 4.839 1.00 0.00 C ATOM 0 HA PRO A 79 -4.049 3.443 6.331 1.00 0.00 H new ATOM 0 HB2 PRO A 79 -6.524 4.761 6.098 1.00 0.00 H new ATOM 0 HB3 PRO A 79 -5.486 4.470 4.717 1.00 0.00 H new ATOM 0 HG2 PRO A 79 -7.864 2.894 5.663 1.00 0.00 H new ATOM 0 HG3 PRO A 79 -7.417 3.342 4.028 1.00 0.00 H new ATOM 0 HD2 PRO A 79 -6.927 0.861 4.935 1.00 0.00 H new ATOM 0 HD3 PRO A 79 -5.785 1.649 3.866 1.00 0.00 H new ATOM 1125 N THR A 80 -4.537 3.877 8.618 1.00 0.00 N ATOM 1126 CA THR A 80 -4.829 4.317 9.969 1.00 0.00 C ATOM 1127 C THR A 80 -5.320 5.758 9.927 1.00 0.00 C ATOM 1128 O THR A 80 -5.708 6.341 10.941 1.00 0.00 O ATOM 1129 CB THR A 80 -3.587 4.198 10.873 1.00 0.00 C ATOM 1130 OG1 THR A 80 -2.428 4.684 10.177 1.00 0.00 O ATOM 1131 CG2 THR A 80 -3.357 2.754 11.289 1.00 0.00 C ATOM 0 H THR A 80 -3.575 4.037 8.320 1.00 0.00 H new ATOM 0 HA THR A 80 -5.604 3.677 10.390 1.00 0.00 H new ATOM 0 HB THR A 80 -3.757 4.797 11.767 1.00 0.00 H new ATOM 0 HG1 THR A 80 -1.642 4.607 10.757 1.00 0.00 H new ATOM 0 HG21 THR A 80 -2.475 2.695 11.927 1.00 0.00 H new ATOM 0 HG22 THR A 80 -4.226 2.391 11.837 1.00 0.00 H new ATOM 0 HG23 THR A 80 -3.205 2.140 10.402 1.00 0.00 H new ATOM 1139 N SER A 81 -5.277 6.326 8.728 1.00 0.00 N ATOM 1140 CA SER A 81 -5.835 7.643 8.457 1.00 0.00 C ATOM 1141 C SER A 81 -6.190 7.741 6.982 1.00 0.00 C ATOM 1142 O SER A 81 -5.894 6.835 6.207 1.00 0.00 O ATOM 1143 CB SER A 81 -4.838 8.742 8.783 1.00 0.00 C ATOM 1144 OG SER A 81 -4.258 8.568 10.063 1.00 0.00 O ATOM 0 H SER A 81 -4.852 5.883 7.913 1.00 0.00 H new ATOM 0 HA SER A 81 -6.719 7.771 9.082 1.00 0.00 H new ATOM 0 HB2 SER A 81 -4.052 8.755 8.027 1.00 0.00 H new ATOM 0 HB3 SER A 81 -5.338 9.710 8.740 1.00 0.00 H new ATOM 0 HG SER A 81 -3.382 8.139 9.970 1.00 0.00 H new ATOM 1150 N ASP A 82 -6.795 8.849 6.595 1.00 0.00 N ATOM 1151 CA ASP A 82 -7.109 9.097 5.205 1.00 0.00 C ATOM 1152 C ASP A 82 -5.812 9.418 4.472 1.00 0.00 C ATOM 1153 O ASP A 82 -5.010 10.225 4.948 1.00 0.00 O ATOM 1154 CB ASP A 82 -8.114 10.245 5.093 1.00 0.00 C ATOM 1155 CG ASP A 82 -7.603 11.543 5.686 1.00 0.00 C ATOM 1156 OD1 ASP A 82 -7.590 11.670 6.931 1.00 0.00 O ATOM 1157 OD2 ASP A 82 -7.208 12.440 4.911 1.00 0.00 O ATOM 0 H ASP A 82 -7.079 9.594 7.231 1.00 0.00 H new ATOM 0 HA ASP A 82 -7.567 8.218 4.752 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -8.359 10.404 4.043 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -9.038 9.961 5.597 1.00 0.00 H new ATOM 1162 N CYS A 83 -5.580 8.772 3.345 1.00 0.00 N ATOM 1163 CA CYS A 83 -4.262 8.811 2.733 1.00 0.00 C ATOM 1164 C CYS A 83 -4.311 8.697 1.218 1.00 0.00 C ATOM 1165 O CYS A 83 -5.372 8.718 0.600 1.00 0.00 O ATOM 1166 CB CYS A 83 -3.433 7.668 3.314 1.00 0.00 C ATOM 1167 SG CYS A 83 -4.116 6.026 3.018 1.00 0.00 S ATOM 0 H CYS A 83 -6.274 8.221 2.840 1.00 0.00 H new ATOM 0 HA CYS A 83 -3.812 9.778 2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -2.429 7.712 2.891 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.333 7.818 4.389 1.00 0.00 H new ATOM 0 HG CYS A 83 -3.337 5.130 3.548 1.00 0.00 H new ATOM 1173 N THR A 84 -3.131 8.610 0.644 1.00 0.00 N ATOM 1174 CA THR A 84 -2.946 8.379 -0.770 1.00 0.00 C ATOM 1175 C THR A 84 -1.865 7.331 -0.934 1.00 0.00 C ATOM 1176 O THR A 84 -0.742 7.538 -0.485 1.00 0.00 O ATOM 1177 CB THR A 84 -2.507 9.659 -1.494 1.00 0.00 C ATOM 1178 OG1 THR A 84 -3.581 10.607 -1.545 1.00 0.00 O ATOM 1179 CG2 THR A 84 -2.024 9.330 -2.895 1.00 0.00 C ATOM 0 H THR A 84 -2.255 8.700 1.159 1.00 0.00 H new ATOM 0 HA THR A 84 -3.891 8.052 -1.202 1.00 0.00 H new ATOM 0 HB THR A 84 -1.684 10.106 -0.936 1.00 0.00 H new ATOM 0 HG1 THR A 84 -3.281 11.417 -2.009 1.00 0.00 H new ATOM 0 HG21 THR A 84 -1.715 10.246 -3.398 1.00 0.00 H new ATOM 0 HG22 THR A 84 -1.178 8.645 -2.837 1.00 0.00 H new ATOM 0 HG23 THR A 84 -2.832 8.862 -3.458 1.00 0.00 H new ATOM 1187 N ILE A 85 -2.183 6.210 -1.553 1.00 0.00 N ATOM 1188 CA ILE A 85 -1.261 5.096 -1.562 1.00 0.00 C ATOM 1189 C ILE A 85 -0.939 4.634 -2.968 1.00 0.00 C ATOM 1190 O ILE A 85 -1.796 4.185 -3.714 1.00 0.00 O ATOM 1191 CB ILE A 85 -1.780 3.900 -0.741 1.00 0.00 C ATOM 1192 CG1 ILE A 85 -2.109 4.323 0.705 1.00 0.00 C ATOM 1193 CG2 ILE A 85 -0.752 2.771 -0.756 1.00 0.00 C ATOM 1194 CD1 ILE A 85 -1.126 5.279 1.330 1.00 0.00 C ATOM 0 H ILE A 85 -3.060 6.049 -2.049 1.00 0.00 H new ATOM 0 HA ILE A 85 -0.349 5.468 -1.096 1.00 0.00 H new ATOM 0 HB ILE A 85 -2.702 3.540 -1.198 1.00 0.00 H new ATOM 0 HG12 ILE A 85 -3.097 4.783 0.717 1.00 0.00 H new ATOM 0 HG13 ILE A 85 -2.166 3.428 1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 85 -1.127 1.930 -0.173 1.00 0.00 H new ATOM 0 HG22 ILE A 85 -0.577 2.452 -1.783 1.00 0.00 H new ATOM 0 HG23 ILE A 85 0.183 3.125 -0.322 1.00 0.00 H new ATOM 0 HD11 ILE A 85 -1.444 5.516 2.345 1.00 0.00 H new ATOM 0 HD12 ILE A 85 -0.138 4.819 1.357 1.00 0.00 H new ATOM 0 HD13 ILE A 85 -1.084 6.195 0.740 1.00 0.00 H new ATOM 1206 N GLN A 86 0.322 4.747 -3.291 1.00 0.00 N ATOM 1207 CA GLN A 86 0.875 4.291 -4.544 1.00 0.00 C ATOM 1208 C GLN A 86 0.834 2.763 -4.586 1.00 0.00 C ATOM 1209 O GLN A 86 0.964 2.115 -3.565 1.00 0.00 O ATOM 1210 CB GLN A 86 2.312 4.796 -4.582 1.00 0.00 C ATOM 1211 CG GLN A 86 2.655 5.745 -5.717 1.00 0.00 C ATOM 1212 CD GLN A 86 3.964 6.491 -5.471 1.00 0.00 C ATOM 1213 OE1 GLN A 86 4.836 5.927 -4.636 1.00 0.00 O flip ATOM 1214 NE2 GLN A 86 4.168 7.586 -5.991 1.00 0.00 N flip ATOM 0 H GLN A 86 1.015 5.171 -2.674 1.00 0.00 H new ATOM 0 HA GLN A 86 0.314 4.661 -5.402 1.00 0.00 H new ATOM 0 HB2 GLN A 86 2.525 5.298 -3.638 1.00 0.00 H new ATOM 0 HB3 GLN A 86 2.977 3.935 -4.642 1.00 0.00 H new ATOM 0 HG2 GLN A 86 2.729 5.183 -6.648 1.00 0.00 H new ATOM 0 HG3 GLN A 86 1.847 6.465 -5.843 1.00 0.00 H new ATOM 0 HE21 GLN A 86 3.477 7.986 -6.625 1.00 0.00 H new ATOM 0 HE22 GLN A 86 5.029 8.095 -5.788 1.00 0.00 H new ATOM 1223 N THR A 87 0.615 2.191 -5.754 1.00 0.00 N ATOM 1224 CA THR A 87 0.446 0.744 -5.859 1.00 0.00 C ATOM 1225 C THR A 87 1.731 -0.008 -6.242 1.00 0.00 C ATOM 1226 O THR A 87 2.453 -0.504 -5.384 1.00 0.00 O ATOM 1227 CB THR A 87 -0.655 0.423 -6.882 1.00 0.00 C ATOM 1228 OG1 THR A 87 -0.395 1.121 -8.106 1.00 0.00 O ATOM 1229 CG2 THR A 87 -2.009 0.839 -6.348 1.00 0.00 C ATOM 0 H THR A 87 0.549 2.695 -6.639 1.00 0.00 H new ATOM 0 HA THR A 87 0.168 0.398 -4.863 1.00 0.00 H new ATOM 0 HB THR A 87 -0.659 -0.652 -7.064 1.00 0.00 H new ATOM 0 HG1 THR A 87 -0.501 2.085 -7.962 1.00 0.00 H new ATOM 0 HG21 THR A 87 -2.778 0.605 -7.084 1.00 0.00 H new ATOM 0 HG22 THR A 87 -2.216 0.301 -5.423 1.00 0.00 H new ATOM 0 HG23 THR A 87 -2.009 1.911 -6.152 1.00 0.00 H new ATOM 1237 N HIS A 88 2.012 -0.041 -7.538 1.00 0.00 N ATOM 1238 CA HIS A 88 3.020 -0.939 -8.143 1.00 0.00 C ATOM 1239 C HIS A 88 4.482 -0.595 -7.810 1.00 0.00 C ATOM 1240 O HIS A 88 5.393 -1.029 -8.513 1.00 0.00 O ATOM 1241 CB HIS A 88 2.846 -0.959 -9.663 1.00 0.00 C ATOM 1242 CG HIS A 88 1.674 -1.768 -10.136 1.00 0.00 C ATOM 1243 ND1 HIS A 88 0.370 -1.517 -9.758 1.00 0.00 N ATOM 1244 CD2 HIS A 88 1.618 -2.826 -10.978 1.00 0.00 C ATOM 1245 CE1 HIS A 88 -0.431 -2.389 -10.343 1.00 0.00 C ATOM 1246 NE2 HIS A 88 0.302 -3.193 -11.090 1.00 0.00 N ATOM 0 H HIS A 88 1.546 0.559 -8.219 1.00 0.00 H new ATOM 0 HA HIS A 88 2.834 -1.918 -7.702 1.00 0.00 H new ATOM 0 HB2 HIS A 88 2.734 0.065 -10.018 1.00 0.00 H new ATOM 0 HB3 HIS A 88 3.754 -1.356 -10.117 1.00 0.00 H new ATOM 0 HD1 HIS A 88 0.072 -0.774 -9.126 1.00 0.00 H new ATOM 0 HD2 HIS A 88 2.456 -3.295 -11.471 1.00 0.00 H new ATOM 0 HE1 HIS A 88 -1.504 -2.436 -10.229 1.00 0.00 H new ATOM 1255 N GLN A 89 4.718 0.171 -6.761 1.00 0.00 N ATOM 1256 CA GLN A 89 6.072 0.643 -6.456 1.00 0.00 C ATOM 1257 C GLN A 89 6.776 -0.251 -5.435 1.00 0.00 C ATOM 1258 O GLN A 89 7.492 0.240 -4.567 1.00 0.00 O ATOM 1259 CB GLN A 89 6.063 2.097 -5.975 1.00 0.00 C ATOM 1260 CG GLN A 89 4.688 2.721 -5.984 1.00 0.00 C ATOM 1261 CD GLN A 89 4.221 3.068 -7.385 1.00 0.00 C ATOM 1262 OE1 GLN A 89 2.932 2.942 -7.624 1.00 0.00 O flip ATOM 1263 NE2 GLN A 89 5.017 3.411 -8.251 1.00 0.00 N flip ATOM 0 H GLN A 89 4.001 0.482 -6.105 1.00 0.00 H new ATOM 0 HA GLN A 89 6.636 0.592 -7.387 1.00 0.00 H new ATOM 0 HB2 GLN A 89 6.467 2.140 -4.964 1.00 0.00 H new ATOM 0 HB3 GLN A 89 6.726 2.686 -6.609 1.00 0.00 H new ATOM 0 HG2 GLN A 89 3.977 2.033 -5.526 1.00 0.00 H new ATOM 0 HG3 GLN A 89 4.697 3.623 -5.373 1.00 0.00 H new ATOM 0 HE21 GLN A 89 6.008 3.497 -8.027 1.00 0.00 H new ATOM 0 HE22 GLN A 89 4.688 3.610 -9.196 1.00 0.00 H new ATOM 1272 N GLU A 90 6.537 -1.555 -5.515 1.00 0.00 N ATOM 1273 CA GLU A 90 7.178 -2.529 -4.618 1.00 0.00 C ATOM 1274 C GLU A 90 8.669 -2.243 -4.398 1.00 0.00 C ATOM 1275 O GLU A 90 9.128 -2.202 -3.250 1.00 0.00 O ATOM 1276 CB GLU A 90 7.028 -3.943 -5.159 1.00 0.00 C ATOM 1277 CG GLU A 90 7.488 -4.110 -6.597 1.00 0.00 C ATOM 1278 CD GLU A 90 7.426 -5.546 -7.070 1.00 0.00 C ATOM 1279 OE1 GLU A 90 8.365 -6.314 -6.771 1.00 0.00 O ATOM 1280 OE2 GLU A 90 6.445 -5.914 -7.750 1.00 0.00 O ATOM 0 H GLU A 90 5.900 -1.971 -6.195 1.00 0.00 H new ATOM 0 HA GLU A 90 6.668 -2.435 -3.659 1.00 0.00 H new ATOM 0 HB2 GLU A 90 7.596 -4.625 -4.526 1.00 0.00 H new ATOM 0 HB3 GLU A 90 5.981 -4.239 -5.087 1.00 0.00 H new ATOM 0 HG2 GLU A 90 6.868 -3.492 -7.246 1.00 0.00 H new ATOM 0 HG3 GLU A 90 8.511 -3.745 -6.691 1.00 0.00 H new ATOM 1287 N GLU A 91 9.392 -2.007 -5.496 1.00 0.00 N ATOM 1288 CA GLU A 91 10.837 -1.755 -5.478 1.00 0.00 C ATOM 1289 C GLU A 91 11.215 -0.680 -4.461 1.00 0.00 C ATOM 1290 O GLU A 91 12.327 -0.665 -3.947 1.00 0.00 O ATOM 1291 CB GLU A 91 11.333 -1.363 -6.876 1.00 0.00 C ATOM 1292 CG GLU A 91 12.782 -0.892 -6.920 1.00 0.00 C ATOM 1293 CD GLU A 91 13.287 -0.676 -8.329 1.00 0.00 C ATOM 1294 OE1 GLU A 91 13.392 -1.664 -9.083 1.00 0.00 O ATOM 1295 OE2 GLU A 91 13.589 0.481 -8.692 1.00 0.00 O ATOM 0 H GLU A 91 8.987 -1.985 -6.432 1.00 0.00 H new ATOM 0 HA GLU A 91 11.324 -2.682 -5.175 1.00 0.00 H new ATOM 0 HB2 GLU A 91 11.222 -2.219 -7.541 1.00 0.00 H new ATOM 0 HB3 GLU A 91 10.694 -0.571 -7.266 1.00 0.00 H new ATOM 0 HG2 GLU A 91 12.874 0.038 -6.360 1.00 0.00 H new ATOM 0 HG3 GLU A 91 13.413 -1.628 -6.422 1.00 0.00 H new ATOM 1302 N ALA A 92 10.282 0.219 -4.187 1.00 0.00 N ATOM 1303 CA ALA A 92 10.562 1.414 -3.405 1.00 0.00 C ATOM 1304 C ALA A 92 11.109 1.072 -2.014 1.00 0.00 C ATOM 1305 O ALA A 92 11.926 1.803 -1.469 1.00 0.00 O ATOM 1306 CB ALA A 92 9.314 2.265 -3.300 1.00 0.00 C ATOM 0 H ALA A 92 9.314 0.142 -4.499 1.00 0.00 H new ATOM 0 HA ALA A 92 11.337 1.980 -3.921 1.00 0.00 H new ATOM 0 HB1 ALA A 92 9.531 3.158 -2.713 1.00 0.00 H new ATOM 0 HB2 ALA A 92 8.988 2.557 -4.298 1.00 0.00 H new ATOM 0 HB3 ALA A 92 8.524 1.694 -2.813 1.00 0.00 H new ATOM 1312 N LEU A 93 10.657 -0.043 -1.444 1.00 0.00 N ATOM 1313 CA LEU A 93 11.181 -0.504 -0.162 1.00 0.00 C ATOM 1314 C LEU A 93 12.538 -1.171 -0.359 1.00 0.00 C ATOM 1315 O LEU A 93 13.415 -1.089 0.498 1.00 0.00 O ATOM 1316 CB LEU A 93 10.189 -1.469 0.504 1.00 0.00 C ATOM 1317 CG LEU A 93 10.720 -2.862 0.842 1.00 0.00 C ATOM 1318 CD1 LEU A 93 11.441 -2.849 2.180 1.00 0.00 C ATOM 1319 CD2 LEU A 93 9.584 -3.869 0.851 1.00 0.00 C ATOM 0 H LEU A 93 9.934 -0.640 -1.847 1.00 0.00 H new ATOM 0 HA LEU A 93 11.313 0.355 0.496 1.00 0.00 H new ATOM 0 HB2 LEU A 93 9.829 -1.008 1.424 1.00 0.00 H new ATOM 0 HB3 LEU A 93 9.328 -1.582 -0.154 1.00 0.00 H new ATOM 0 HG LEU A 93 11.436 -3.158 0.075 1.00 0.00 H new ATOM 0 HD11 LEU A 93 11.812 -3.849 2.403 1.00 0.00 H new ATOM 0 HD12 LEU A 93 12.279 -2.153 2.135 1.00 0.00 H new ATOM 0 HD13 LEU A 93 10.750 -2.535 2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 93 9.976 -4.857 1.093 1.00 0.00 H new ATOM 0 HD22 LEU A 93 8.846 -3.578 1.598 1.00 0.00 H new ATOM 0 HD23 LEU A 93 9.114 -3.896 -0.132 1.00 0.00 H new ATOM 1331 N TYR A 94 12.701 -1.829 -1.499 1.00 0.00 N ATOM 1332 CA TYR A 94 13.928 -2.555 -1.796 1.00 0.00 C ATOM 1333 C TYR A 94 15.073 -1.576 -2.025 1.00 0.00 C ATOM 1334 O TYR A 94 16.185 -1.773 -1.539 1.00 0.00 O ATOM 1335 CB TYR A 94 13.719 -3.458 -3.015 1.00 0.00 C ATOM 1336 CG TYR A 94 14.964 -4.183 -3.481 1.00 0.00 C ATOM 1337 CD1 TYR A 94 15.594 -5.125 -2.677 1.00 0.00 C ATOM 1338 CD2 TYR A 94 15.505 -3.924 -4.732 1.00 0.00 C ATOM 1339 CE1 TYR A 94 16.729 -5.786 -3.109 1.00 0.00 C ATOM 1340 CE2 TYR A 94 16.638 -4.580 -5.172 1.00 0.00 C ATOM 1341 CZ TYR A 94 17.247 -5.510 -4.357 1.00 0.00 C ATOM 1342 OH TYR A 94 18.377 -6.165 -4.794 1.00 0.00 O ATOM 0 H TYR A 94 11.996 -1.875 -2.235 1.00 0.00 H new ATOM 0 HA TYR A 94 14.189 -3.186 -0.946 1.00 0.00 H new ATOM 0 HB2 TYR A 94 12.952 -4.195 -2.778 1.00 0.00 H new ATOM 0 HB3 TYR A 94 13.337 -2.854 -3.838 1.00 0.00 H new ATOM 0 HD1 TYR A 94 15.191 -5.344 -1.699 1.00 0.00 H new ATOM 0 HD2 TYR A 94 15.031 -3.196 -5.374 1.00 0.00 H new ATOM 0 HE1 TYR A 94 17.208 -6.515 -2.472 1.00 0.00 H new ATOM 0 HE2 TYR A 94 17.045 -4.365 -6.149 1.00 0.00 H new ATOM 0 HH TYR A 94 18.608 -5.854 -5.694 1.00 0.00 H new ATOM 1352 N GLU A 95 14.783 -0.519 -2.762 1.00 0.00 N ATOM 1353 CA GLU A 95 15.735 0.558 -2.967 1.00 0.00 C ATOM 1354 C GLU A 95 15.108 1.892 -2.573 1.00 0.00 C ATOM 1355 O GLU A 95 15.348 2.392 -1.473 1.00 0.00 O ATOM 1356 CB GLU A 95 16.212 0.600 -4.418 1.00 0.00 C ATOM 1357 CG GLU A 95 16.953 -0.653 -4.849 1.00 0.00 C ATOM 1358 CD GLU A 95 17.640 -0.486 -6.186 1.00 0.00 C ATOM 1359 OE1 GLU A 95 18.759 0.066 -6.212 1.00 0.00 O ATOM 1360 OE2 GLU A 95 17.069 -0.901 -7.215 1.00 0.00 O ATOM 0 H GLU A 95 13.888 -0.383 -3.232 1.00 0.00 H new ATOM 0 HA GLU A 95 16.603 0.374 -2.334 1.00 0.00 H new ATOM 0 HB2 GLU A 95 15.351 0.746 -5.071 1.00 0.00 H new ATOM 0 HB3 GLU A 95 16.864 1.463 -4.553 1.00 0.00 H new ATOM 0 HG2 GLU A 95 17.694 -0.912 -4.093 1.00 0.00 H new ATOM 0 HG3 GLU A 95 16.251 -1.485 -4.906 1.00 0.00 H new ATOM 1367 N ASN A 96 14.294 2.449 -3.469 1.00 0.00 N ATOM 1368 CA ASN A 96 13.576 3.698 -3.195 1.00 0.00 C ATOM 1369 C ASN A 96 12.645 4.089 -4.332 1.00 0.00 C ATOM 1370 O ASN A 96 11.653 4.785 -4.120 1.00 0.00 O ATOM 1371 CB ASN A 96 14.536 4.862 -2.891 1.00 0.00 C ATOM 1372 CG ASN A 96 15.474 5.203 -4.034 1.00 0.00 C ATOM 1373 OD1 ASN A 96 15.863 4.346 -4.825 1.00 0.00 O ATOM 1374 ND2 ASN A 96 15.849 6.468 -4.122 1.00 0.00 N ATOM 0 H ASN A 96 14.114 2.056 -4.393 1.00 0.00 H new ATOM 0 HA ASN A 96 12.973 3.503 -2.308 1.00 0.00 H new ATOM 0 HB2 ASN A 96 13.950 5.746 -2.639 1.00 0.00 H new ATOM 0 HB3 ASN A 96 15.128 4.611 -2.011 1.00 0.00 H new ATOM 0 HD21 ASN A 96 16.483 6.762 -4.865 1.00 0.00 H new ATOM 0 HD22 ASN A 96 15.505 7.150 -3.446 1.00 0.00 H new ATOM 1381 N LEU A 97 12.972 3.632 -5.530 1.00 0.00 N ATOM 1382 CA LEU A 97 12.239 3.967 -6.751 1.00 0.00 C ATOM 1383 C LEU A 97 12.287 5.453 -7.081 1.00 0.00 C ATOM 1384 O LEU A 97 11.736 5.893 -8.089 1.00 0.00 O ATOM 1385 CB LEU A 97 10.804 3.470 -6.673 1.00 0.00 C ATOM 1386 CG LEU A 97 10.641 2.094 -7.279 1.00 0.00 C ATOM 1387 CD1 LEU A 97 9.263 1.539 -6.991 1.00 0.00 C ATOM 1388 CD2 LEU A 97 10.882 2.137 -8.781 1.00 0.00 C ATOM 0 H LEU A 97 13.764 3.009 -5.689 1.00 0.00 H new ATOM 0 HA LEU A 97 12.742 3.453 -7.570 1.00 0.00 H new ATOM 0 HB2 LEU A 97 10.486 3.446 -5.631 1.00 0.00 H new ATOM 0 HB3 LEU A 97 10.150 4.172 -7.190 1.00 0.00 H new ATOM 0 HG LEU A 97 11.382 1.437 -6.824 1.00 0.00 H new ATOM 0 HD11 LEU A 97 9.169 0.549 -7.437 1.00 0.00 H new ATOM 0 HD12 LEU A 97 9.118 1.467 -5.913 1.00 0.00 H new ATOM 0 HD13 LEU A 97 8.508 2.201 -7.415 1.00 0.00 H new ATOM 0 HD21 LEU A 97 10.760 1.137 -9.198 1.00 0.00 H new ATOM 0 HD22 LEU A 97 10.165 2.814 -9.245 1.00 0.00 H new ATOM 0 HD23 LEU A 97 11.894 2.491 -8.977 1.00 0.00 H new ATOM 1400 N TYR A 98 12.953 6.202 -6.218 1.00 0.00 N ATOM 1401 CA TYR A 98 13.192 7.633 -6.404 1.00 0.00 C ATOM 1402 C TYR A 98 11.888 8.423 -6.537 1.00 0.00 C ATOM 1403 O TYR A 98 11.881 9.535 -7.064 1.00 0.00 O ATOM 1404 CB TYR A 98 14.061 7.885 -7.642 1.00 0.00 C ATOM 1405 CG TYR A 98 15.424 7.235 -7.594 1.00 0.00 C ATOM 1406 CD1 TYR A 98 15.610 5.932 -8.035 1.00 0.00 C ATOM 1407 CD2 TYR A 98 16.526 7.930 -7.118 1.00 0.00 C ATOM 1408 CE1 TYR A 98 16.857 5.340 -8.002 1.00 0.00 C ATOM 1409 CE2 TYR A 98 17.778 7.347 -7.085 1.00 0.00 C ATOM 1410 CZ TYR A 98 17.938 6.052 -7.527 1.00 0.00 C ATOM 1411 OH TYR A 98 19.183 5.468 -7.497 1.00 0.00 O ATOM 0 H TYR A 98 13.351 5.833 -5.354 1.00 0.00 H new ATOM 0 HA TYR A 98 13.714 7.979 -5.512 1.00 0.00 H new ATOM 0 HB2 TYR A 98 13.530 7.523 -8.522 1.00 0.00 H new ATOM 0 HB3 TYR A 98 14.189 8.960 -7.767 1.00 0.00 H new ATOM 0 HD1 TYR A 98 14.766 5.372 -8.410 1.00 0.00 H new ATOM 0 HD2 TYR A 98 16.403 8.944 -6.767 1.00 0.00 H new ATOM 0 HE1 TYR A 98 16.985 4.324 -8.346 1.00 0.00 H new ATOM 0 HE2 TYR A 98 18.627 7.903 -6.715 1.00 0.00 H new ATOM 0 HH TYR A 98 19.834 6.105 -7.136 1.00 0.00 H new ATOM 1421 N PHE A 99 10.787 7.854 -6.070 1.00 0.00 N ATOM 1422 CA PHE A 99 9.498 8.528 -6.167 1.00 0.00 C ATOM 1423 C PHE A 99 9.325 9.528 -5.034 1.00 0.00 C ATOM 1424 O PHE A 99 8.759 10.607 -5.225 1.00 0.00 O ATOM 1425 CB PHE A 99 8.339 7.521 -6.159 1.00 0.00 C ATOM 1426 CG PHE A 99 8.243 6.686 -7.410 1.00 0.00 C ATOM 1427 CD1 PHE A 99 8.501 7.243 -8.655 1.00 0.00 C ATOM 1428 CD2 PHE A 99 7.884 5.350 -7.342 1.00 0.00 C ATOM 1429 CE1 PHE A 99 8.405 6.481 -9.804 1.00 0.00 C ATOM 1430 CE2 PHE A 99 7.788 4.586 -8.490 1.00 0.00 C ATOM 1431 CZ PHE A 99 8.049 5.152 -9.721 1.00 0.00 C ATOM 0 H PHE A 99 10.758 6.937 -5.624 1.00 0.00 H new ATOM 0 HA PHE A 99 9.480 9.064 -7.116 1.00 0.00 H new ATOM 0 HB2 PHE A 99 8.453 6.859 -5.301 1.00 0.00 H new ATOM 0 HB3 PHE A 99 7.402 8.062 -6.023 1.00 0.00 H new ATOM 0 HD1 PHE A 99 8.780 8.284 -8.727 1.00 0.00 H new ATOM 0 HD2 PHE A 99 7.677 4.900 -6.382 1.00 0.00 H new ATOM 0 HE1 PHE A 99 8.609 6.927 -10.766 1.00 0.00 H new ATOM 0 HE2 PHE A 99 7.508 3.545 -8.423 1.00 0.00 H new ATOM 0 HZ PHE A 99 7.974 4.555 -10.618 1.00 0.00 H new ATOM 1441 N GLN A 100 9.829 9.177 -3.864 1.00 0.00 N ATOM 1442 CA GLN A 100 9.695 10.020 -2.689 1.00 0.00 C ATOM 1443 C GLN A 100 10.763 9.675 -1.658 1.00 0.00 C ATOM 1444 O GLN A 100 10.459 8.963 -0.683 1.00 0.00 O ATOM 1445 CB GLN A 100 8.286 9.887 -2.096 1.00 0.00 C ATOM 1446 CG GLN A 100 7.783 8.452 -2.011 1.00 0.00 C ATOM 1447 CD GLN A 100 6.361 8.366 -1.502 1.00 0.00 C ATOM 1448 OE1 GLN A 100 5.406 8.406 -2.279 1.00 0.00 O ATOM 1449 NE2 GLN A 100 6.211 8.240 -0.196 1.00 0.00 N ATOM 1450 OXT GLN A 100 11.918 10.105 -1.842 1.00 0.00 O ATOM 0 H GLN A 100 10.338 8.308 -3.702 1.00 0.00 H new ATOM 0 HA GLN A 100 9.841 11.059 -2.984 1.00 0.00 H new ATOM 0 HB2 GLN A 100 8.281 10.323 -1.097 1.00 0.00 H new ATOM 0 HB3 GLN A 100 7.592 10.469 -2.702 1.00 0.00 H new ATOM 0 HG2 GLN A 100 7.841 7.991 -2.997 1.00 0.00 H new ATOM 0 HG3 GLN A 100 8.436 7.880 -1.353 1.00 0.00 H new ATOM 0 HE21 GLN A 100 7.030 8.211 0.411 1.00 0.00 H new ATOM 0 HE22 GLN A 100 5.276 8.171 0.206 1.00 0.00 H new TER 1459 GLN A 100 HETATM 1460 FE1 FES A 201 2.228 -12.531 -0.413 1.00 0.00 FE HETATM 1461 FE2 FES A 201 0.769 -9.897 -1.419 1.00 0.00 FE HETATM 1462 S1 FES A 201 0.782 -12.024 -1.971 1.00 0.00 S HETATM 1463 S2 FES A 201 2.154 -10.421 0.200 1.00 0.00 S