USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 434 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 22 ASN :FLIP amide:sc= 0.0287 F(o=-2.5!,f=0.33) USER MOD Set 1.2: A 46 ASN :FLIP amide:sc= 0.301 F(o=-0.18,f=0.33) USER MOD Single : A 1 LEU N :NH3+ 134:sc= 0.0168 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.0752 F(o=-2.1,f=-0.075) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.134 F(o=-0.78,f=-0.13) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= -0.0217 (180deg=-0.2) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 0.937 K(o=0.94,f=-3.1!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -169:sc=-0.00412 (180deg=-0.144) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS :FLIP no HD1:sc= -1.24 F(o=-2.4!,f=-1.2) USER MOD Single : A 23 THR OG1 : rot -82:sc= 1.06 USER MOD Single : A 25 MET CE :methyl 162:sc= -0.106 (180deg=-0.574) USER MOD Single : A 29 ASN : amide:sc=-0.00736 K(o=-0.0074,f=-0.93) USER MOD Single : A 31 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00527) USER MOD Single : A 35 GLN : amide:sc= 1.07 K(o=1.1,f=-4.3!) USER MOD Single : A 38 SER OG : rot -111:sc= 1.3 USER MOD Single : A 39 SER OG : rot 62:sc= 1.18 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -140:sc= 0.061 USER MOD Single : A 47 ASN : amide:sc= 0.157 K(o=0.16,f=-5.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot -78:sc= 0.904 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= 0.711 K(o=0.71,f=-11!) USER MOD Single : A 57 LYS NZ :NH3+ -139:sc= 1.15 (180deg=0.0535) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.439 14.802 2.076 1.00 0.00 N ATOM 2 CA LEU A 1 4.455 13.461 2.636 1.00 0.00 C ATOM 3 C LEU A 1 5.582 12.658 2.095 1.00 0.00 C ATOM 4 O LEU A 1 5.894 12.724 0.899 1.00 0.00 O ATOM 5 CB LEU A 1 3.153 12.707 2.374 1.00 0.00 C ATOM 6 CG LEU A 1 1.966 13.048 3.255 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.771 12.226 2.829 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.297 12.758 4.706 1.00 0.00 C ATOM 0 H1 LEU A 1 3.470 15.046 1.786 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.767 15.481 2.792 1.00 0.00 H new ATOM 0 H3 LEU A 1 5.068 14.840 1.249 1.00 0.00 H new ATOM 0 HA LEU A 1 4.578 13.591 3.711 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.865 12.880 1.337 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.354 11.640 2.475 1.00 0.00 H new ATOM 0 HG LEU A 1 1.734 14.108 3.151 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.083 12.470 3.461 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.528 12.448 1.790 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.005 11.166 2.928 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.439 13.006 5.331 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.536 11.701 4.820 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.154 13.359 5.011 1.00 0.00 H new ATOM 22 N LYS A 2 6.249 11.988 2.975 1.00 0.00 N ATOM 23 CA LYS A 2 7.197 11.007 2.604 1.00 0.00 C ATOM 24 C LYS A 2 6.657 9.632 2.982 1.00 0.00 C ATOM 25 O LYS A 2 6.465 9.326 4.164 1.00 0.00 O ATOM 26 CB LYS A 2 8.598 11.302 3.161 1.00 0.00 C ATOM 27 CG LYS A 2 8.692 11.525 4.669 1.00 0.00 C ATOM 28 CD LYS A 2 10.135 11.789 5.102 1.00 0.00 C ATOM 29 CE LYS A 2 10.704 13.059 4.468 1.00 0.00 C ATOM 30 NZ LYS A 2 12.110 13.288 4.851 1.00 0.00 N ATOM 0 H LYS A 2 6.145 12.112 3.982 1.00 0.00 H new ATOM 0 HA LYS A 2 7.337 11.027 1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.253 10.472 2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.986 12.188 2.659 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.064 12.369 4.954 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.307 10.650 5.193 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.177 11.877 6.188 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.757 10.937 4.827 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.632 12.986 3.383 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.102 13.916 4.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 12.455 14.159 4.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.177 13.384 5.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 12.690 12.483 4.540 1.00 0.00 H new ATOM 44 N CYS A 3 6.372 8.831 2.002 1.00 0.00 N ATOM 45 CA CYS A 3 5.754 7.549 2.251 1.00 0.00 C ATOM 46 C CYS A 3 6.606 6.447 1.625 1.00 0.00 C ATOM 47 O CYS A 3 7.486 6.715 0.773 1.00 0.00 O ATOM 48 CB CYS A 3 4.319 7.528 1.674 1.00 0.00 C ATOM 49 SG CYS A 3 3.349 9.068 1.991 1.00 0.00 S ATOM 0 H CYS A 3 6.554 9.035 1.019 1.00 0.00 H new ATOM 0 HA CYS A 3 5.689 7.378 3.326 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.375 7.363 0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.782 6.680 2.099 1.00 0.00 H new ATOM 54 N PHE A 4 6.378 5.224 2.024 1.00 0.00 N ATOM 55 CA PHE A 4 7.149 4.126 1.503 1.00 0.00 C ATOM 56 C PHE A 4 6.603 3.751 0.158 1.00 0.00 C ATOM 57 O PHE A 4 5.624 3.070 0.082 1.00 0.00 O ATOM 58 CB PHE A 4 7.073 2.899 2.419 1.00 0.00 C ATOM 59 CG PHE A 4 7.528 3.131 3.819 1.00 0.00 C ATOM 60 CD1 PHE A 4 8.859 3.057 4.148 1.00 0.00 C ATOM 61 CD2 PHE A 4 6.617 3.403 4.810 1.00 0.00 C ATOM 62 CE1 PHE A 4 9.275 3.249 5.440 1.00 0.00 C ATOM 63 CE2 PHE A 4 7.026 3.601 6.101 1.00 0.00 C ATOM 64 CZ PHE A 4 8.357 3.523 6.422 1.00 0.00 C ATOM 0 H PHE A 4 5.666 4.963 2.707 1.00 0.00 H new ATOM 0 HA PHE A 4 8.190 4.441 1.435 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.043 2.544 2.442 1.00 0.00 H new ATOM 0 HB3 PHE A 4 7.675 2.101 1.984 1.00 0.00 H new ATOM 0 HD1 PHE A 4 9.587 2.845 3.379 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.566 3.461 4.568 1.00 0.00 H new ATOM 0 HE1 PHE A 4 10.325 3.185 5.685 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.299 3.819 6.869 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.680 3.676 7.441 1.00 0.00 H new ATOM 74 N GLN A 5 7.159 4.285 -0.888 1.00 0.00 N ATOM 75 CA GLN A 5 6.706 3.887 -2.226 1.00 0.00 C ATOM 76 C GLN A 5 7.418 2.613 -2.687 1.00 0.00 C ATOM 77 O GLN A 5 6.835 1.738 -3.315 1.00 0.00 O ATOM 78 CB GLN A 5 6.907 5.000 -3.246 1.00 0.00 C ATOM 79 CG GLN A 5 6.339 4.694 -4.632 1.00 0.00 C ATOM 80 CD GLN A 5 6.587 5.806 -5.638 1.00 0.00 C ATOM 81 OE1 GLN A 5 7.697 6.483 -5.518 1.00 0.00 O flip ATOM 82 NE2 GLN A 5 5.793 6.025 -6.550 1.00 0.00 N flip ATOM 0 H GLN A 5 7.906 4.979 -0.866 1.00 0.00 H new ATOM 0 HA GLN A 5 5.637 3.687 -2.156 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.442 5.911 -2.869 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.974 5.202 -3.340 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.783 3.770 -5.004 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.266 4.521 -4.548 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.933 5.481 -6.619 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.994 6.751 -7.238 1.00 0.00 H new ATOM 91 N HIS A 6 8.678 2.509 -2.381 1.00 0.00 N ATOM 92 CA HIS A 6 9.445 1.345 -2.823 1.00 0.00 C ATOM 93 C HIS A 6 9.712 0.433 -1.653 1.00 0.00 C ATOM 94 O HIS A 6 10.453 -0.531 -1.756 1.00 0.00 O ATOM 95 CB HIS A 6 10.780 1.772 -3.452 1.00 0.00 C ATOM 96 CG HIS A 6 10.653 2.787 -4.549 1.00 0.00 C ATOM 97 ND1 HIS A 6 11.032 4.076 -4.563 1.00 0.00 N flip ATOM 98 CD2 HIS A 6 10.052 2.558 -5.767 1.00 0.00 C flip ATOM 99 CE1 HIS A 6 10.671 4.654 -5.770 1.00 0.00 C flip ATOM 100 NE2 HIS A 6 10.084 3.694 -6.464 1.00 0.00 N flip ATOM 0 H HIS A 6 9.203 3.194 -1.838 1.00 0.00 H new ATOM 0 HA HIS A 6 8.858 0.818 -3.575 1.00 0.00 H new ATOM 0 HB2 HIS A 6 11.422 2.178 -2.671 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.280 0.888 -3.848 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.629 1.622 -6.099 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.835 5.676 -6.079 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.707 3.807 -7.405 1.00 0.00 H new ATOM 108 N GLY A 7 9.097 0.748 -0.539 1.00 0.00 N ATOM 109 CA GLY A 7 9.410 0.084 0.710 1.00 0.00 C ATOM 110 C GLY A 7 10.371 0.963 1.478 1.00 0.00 C ATOM 111 O GLY A 7 10.565 0.825 2.691 1.00 0.00 O ATOM 0 H GLY A 7 8.373 1.463 -0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.502 -0.086 1.289 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.855 -0.893 0.521 1.00 0.00 H new ATOM 115 N LYS A 8 10.962 1.871 0.732 1.00 0.00 N ATOM 116 CA LYS A 8 11.847 2.883 1.223 1.00 0.00 C ATOM 117 C LYS A 8 11.078 4.183 1.218 1.00 0.00 C ATOM 118 O LYS A 8 10.119 4.340 0.430 1.00 0.00 O ATOM 119 CB LYS A 8 13.068 3.018 0.304 1.00 0.00 C ATOM 120 CG LYS A 8 13.836 1.730 0.108 1.00 0.00 C ATOM 121 CD LYS A 8 15.050 1.921 -0.780 1.00 0.00 C ATOM 122 CE LYS A 8 15.815 0.611 -0.956 1.00 0.00 C ATOM 123 NZ LYS A 8 14.996 -0.441 -1.612 1.00 0.00 N ATOM 0 H LYS A 8 10.827 1.919 -0.278 1.00 0.00 H new ATOM 0 HA LYS A 8 12.198 2.627 2.223 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.739 3.384 -0.668 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.740 3.770 0.718 1.00 0.00 H new ATOM 0 HG2 LYS A 8 14.153 1.346 1.078 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.179 0.980 -0.333 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.736 2.296 -1.754 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.707 2.674 -0.345 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.710 0.794 -1.550 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.147 0.254 0.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.611 -1.226 -1.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.283 -0.793 -0.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.520 -0.041 -2.446 1.00 0.00 H new ATOM 137 N VAL A 9 11.477 5.087 2.057 1.00 0.00 N ATOM 138 CA VAL A 9 10.825 6.366 2.200 1.00 0.00 C ATOM 139 C VAL A 9 11.183 7.266 1.031 1.00 0.00 C ATOM 140 O VAL A 9 12.365 7.471 0.741 1.00 0.00 O ATOM 141 CB VAL A 9 11.269 7.045 3.509 1.00 0.00 C ATOM 142 CG1 VAL A 9 10.529 8.343 3.733 1.00 0.00 C ATOM 143 CG2 VAL A 9 11.080 6.112 4.677 1.00 0.00 C ATOM 0 H VAL A 9 12.278 4.962 2.676 1.00 0.00 H new ATOM 0 HA VAL A 9 9.747 6.203 2.221 1.00 0.00 H new ATOM 0 HB VAL A 9 12.330 7.281 3.423 1.00 0.00 H new ATOM 0 HG11 VAL A 9 10.865 8.797 4.665 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.729 9.023 2.905 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.458 8.146 3.791 1.00 0.00 H new ATOM 0 HG21 VAL A 9 11.399 6.608 5.594 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.028 5.840 4.759 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.677 5.213 4.525 1.00 0.00 H new ATOM 153 N VAL A 10 10.183 7.767 0.352 1.00 0.00 N ATOM 154 CA VAL A 10 10.381 8.667 -0.764 1.00 0.00 C ATOM 155 C VAL A 10 9.495 9.882 -0.582 1.00 0.00 C ATOM 156 O VAL A 10 8.462 9.804 0.099 1.00 0.00 O ATOM 157 CB VAL A 10 10.055 8.017 -2.143 1.00 0.00 C ATOM 158 CG1 VAL A 10 10.842 6.744 -2.368 1.00 0.00 C ATOM 159 CG2 VAL A 10 8.565 7.773 -2.313 1.00 0.00 C ATOM 0 H VAL A 10 9.204 7.564 0.555 1.00 0.00 H new ATOM 0 HA VAL A 10 11.437 8.936 -0.772 1.00 0.00 H new ATOM 0 HB VAL A 10 10.363 8.732 -2.906 1.00 0.00 H new ATOM 0 HG11 VAL A 10 10.584 6.324 -3.340 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.909 6.966 -2.340 1.00 0.00 H new ATOM 0 HG13 VAL A 10 10.600 6.024 -1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.379 7.319 -3.286 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.214 7.104 -1.528 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.031 8.721 -2.247 1.00 0.00 H new ATOM 169 N THR A 11 9.904 10.988 -1.123 1.00 0.00 N ATOM 170 CA THR A 11 9.099 12.170 -1.085 1.00 0.00 C ATOM 171 C THR A 11 8.009 12.077 -2.172 1.00 0.00 C ATOM 172 O THR A 11 8.306 11.927 -3.371 1.00 0.00 O ATOM 173 CB THR A 11 9.974 13.427 -1.279 1.00 0.00 C ATOM 174 OG1 THR A 11 10.979 13.451 -0.247 1.00 0.00 O ATOM 175 CG2 THR A 11 9.143 14.697 -1.185 1.00 0.00 C ATOM 0 H THR A 11 10.799 11.097 -1.600 1.00 0.00 H new ATOM 0 HA THR A 11 8.618 12.252 -0.110 1.00 0.00 H new ATOM 0 HB THR A 11 10.429 13.386 -2.269 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.544 14.244 -0.359 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.787 15.565 -1.326 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.374 14.687 -1.958 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.671 14.751 -0.204 1.00 0.00 H new ATOM 183 N CYS A 12 6.774 12.107 -1.739 1.00 0.00 N ATOM 184 CA CYS A 12 5.630 12.025 -2.619 1.00 0.00 C ATOM 185 C CYS A 12 5.421 13.370 -3.301 1.00 0.00 C ATOM 186 O CYS A 12 5.982 14.390 -2.856 1.00 0.00 O ATOM 187 CB CYS A 12 4.422 11.646 -1.791 1.00 0.00 C ATOM 188 SG CYS A 12 4.716 10.189 -0.728 1.00 0.00 S ATOM 0 H CYS A 12 6.529 12.190 -0.752 1.00 0.00 H new ATOM 0 HA CYS A 12 5.788 11.272 -3.392 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.136 12.493 -1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.582 11.441 -2.455 1.00 0.00 H new ATOM 193 N HIS A 13 4.651 13.399 -4.372 1.00 0.00 N ATOM 194 CA HIS A 13 4.433 14.636 -5.101 1.00 0.00 C ATOM 195 C HIS A 13 3.542 15.569 -4.278 1.00 0.00 C ATOM 196 O HIS A 13 2.899 15.133 -3.315 1.00 0.00 O ATOM 197 CB HIS A 13 3.820 14.359 -6.488 1.00 0.00 C ATOM 198 CG HIS A 13 4.054 15.460 -7.482 1.00 0.00 C ATOM 199 ND1 HIS A 13 3.069 16.275 -8.022 1.00 0.00 N ATOM 200 CD2 HIS A 13 5.217 15.866 -8.042 1.00 0.00 C ATOM 201 CE1 HIS A 13 3.665 17.125 -8.868 1.00 0.00 C ATOM 202 NE2 HIS A 13 4.970 16.917 -8.911 1.00 0.00 N ATOM 0 H HIS A 13 4.168 12.586 -4.756 1.00 0.00 H new ATOM 0 HA HIS A 13 5.394 15.124 -5.263 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.237 13.432 -6.881 1.00 0.00 H new ATOM 0 HB3 HIS A 13 2.747 14.204 -6.377 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.072 16.234 -7.812 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.188 15.437 -7.843 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.148 17.881 -9.440 1.00 0.00 H new ATOM 210 N ARG A 14 3.497 16.830 -4.658 1.00 0.00 N ATOM 211 CA ARG A 14 2.734 17.860 -3.940 1.00 0.00 C ATOM 212 C ARG A 14 1.235 17.568 -3.887 1.00 0.00 C ATOM 213 O ARG A 14 0.536 18.054 -3.000 1.00 0.00 O ATOM 214 CB ARG A 14 2.972 19.237 -4.569 1.00 0.00 C ATOM 215 CG ARG A 14 4.364 19.839 -4.350 1.00 0.00 C ATOM 216 CD ARG A 14 4.576 20.314 -2.910 1.00 0.00 C ATOM 217 NE ARG A 14 4.634 19.218 -1.932 1.00 0.00 N ATOM 218 CZ ARG A 14 3.900 19.141 -0.806 1.00 0.00 C ATOM 219 NH1 ARG A 14 2.930 20.015 -0.569 1.00 0.00 N ATOM 220 NH2 ARG A 14 4.128 18.167 0.064 1.00 0.00 N ATOM 0 H ARG A 14 3.989 17.183 -5.479 1.00 0.00 H new ATOM 0 HA ARG A 14 3.098 17.852 -2.913 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.794 19.161 -5.642 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.231 19.930 -4.172 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.121 19.096 -4.599 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.505 20.679 -5.031 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.502 20.886 -2.858 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.767 20.991 -2.637 1.00 0.00 H new ATOM 0 HE ARG A 14 5.283 18.454 -2.122 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.734 20.755 -1.243 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.380 19.947 0.288 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.858 17.479 -0.121 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.574 18.106 0.918 1.00 0.00 H new ATOM 234 N ASP A 15 0.755 16.749 -4.799 1.00 0.00 N ATOM 235 CA ASP A 15 -0.676 16.459 -4.889 1.00 0.00 C ATOM 236 C ASP A 15 -1.061 15.332 -3.958 1.00 0.00 C ATOM 237 O ASP A 15 -2.244 15.137 -3.657 1.00 0.00 O ATOM 238 CB ASP A 15 -1.066 16.059 -6.312 1.00 0.00 C ATOM 239 CG ASP A 15 -0.670 17.072 -7.338 1.00 0.00 C ATOM 240 OD1 ASP A 15 -1.338 18.130 -7.454 1.00 0.00 O ATOM 241 OD2 ASP A 15 0.346 16.852 -8.035 1.00 0.00 O ATOM 0 H ASP A 15 1.328 16.268 -5.492 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.203 17.369 -4.604 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.600 15.104 -6.555 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.145 15.908 -6.357 1.00 0.00 H new ATOM 246 N MET A 16 -0.073 14.616 -3.494 1.00 0.00 N ATOM 247 CA MET A 16 -0.271 13.415 -2.708 1.00 0.00 C ATOM 248 C MET A 16 -0.662 13.706 -1.277 1.00 0.00 C ATOM 249 O MET A 16 0.156 14.098 -0.454 1.00 0.00 O ATOM 250 CB MET A 16 0.942 12.472 -2.825 1.00 0.00 C ATOM 251 CG MET A 16 0.989 11.708 -4.126 1.00 0.00 C ATOM 252 SD MET A 16 1.033 12.735 -5.589 1.00 0.00 S ATOM 253 CE MET A 16 0.997 11.454 -6.817 1.00 0.00 C ATOM 0 H MET A 16 0.908 14.848 -3.650 1.00 0.00 H new ATOM 0 HA MET A 16 -1.127 12.888 -3.130 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.857 13.056 -2.723 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.922 11.763 -1.997 1.00 0.00 H new ATOM 0 HG2 MET A 16 1.869 11.064 -4.123 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.117 11.056 -4.181 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.018 11.902 -7.811 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.864 10.806 -6.692 1.00 0.00 H new ATOM 0 HE3 MET A 16 0.086 10.867 -6.703 1.00 0.00 H new ATOM 263 N LYS A 17 -1.940 13.523 -1.010 1.00 0.00 N ATOM 264 CA LYS A 17 -2.537 13.775 0.285 1.00 0.00 C ATOM 265 C LYS A 17 -2.463 12.564 1.194 1.00 0.00 C ATOM 266 O LYS A 17 -2.544 12.692 2.422 1.00 0.00 O ATOM 267 CB LYS A 17 -4.004 14.187 0.130 1.00 0.00 C ATOM 268 CG LYS A 17 -4.235 15.550 -0.495 1.00 0.00 C ATOM 269 CD LYS A 17 -5.726 15.854 -0.579 1.00 0.00 C ATOM 270 CE LYS A 17 -6.009 17.274 -1.068 1.00 0.00 C ATOM 271 NZ LYS A 17 -5.505 18.309 -0.132 1.00 0.00 N ATOM 0 H LYS A 17 -2.607 13.187 -1.705 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.966 14.584 0.740 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.512 13.437 -0.477 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.474 14.173 1.114 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.734 16.317 0.096 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.795 15.578 -1.492 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.201 15.140 -1.252 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.177 15.715 0.403 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.548 17.417 -2.045 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.083 17.401 -1.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.880 19.239 -0.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.816 18.084 0.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.466 18.331 -0.165 1.00 0.00 H new ATOM 285 N PHE A 18 -2.330 11.395 0.621 1.00 0.00 N ATOM 286 CA PHE A 18 -2.335 10.187 1.411 1.00 0.00 C ATOM 287 C PHE A 18 -1.227 9.261 0.985 1.00 0.00 C ATOM 288 O PHE A 18 -0.801 9.267 -0.177 1.00 0.00 O ATOM 289 CB PHE A 18 -3.649 9.418 1.231 1.00 0.00 C ATOM 290 CG PHE A 18 -4.914 10.177 1.508 1.00 0.00 C ATOM 291 CD1 PHE A 18 -5.465 10.209 2.777 1.00 0.00 C ATOM 292 CD2 PHE A 18 -5.580 10.813 0.476 1.00 0.00 C ATOM 293 CE1 PHE A 18 -6.658 10.861 3.006 1.00 0.00 C ATOM 294 CE2 PHE A 18 -6.763 11.475 0.701 1.00 0.00 C ATOM 295 CZ PHE A 18 -7.309 11.496 1.966 1.00 0.00 C ATOM 0 H PHE A 18 -2.218 11.252 -0.383 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.206 10.493 2.449 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.690 9.049 0.206 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.625 8.545 1.883 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.957 9.719 3.594 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.164 10.789 -0.521 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.084 10.875 3.998 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.264 11.978 -0.113 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.243 12.008 2.144 1.00 0.00 H new ATOM 305 N CYS A 19 -0.776 8.481 1.898 1.00 0.00 N ATOM 306 CA CYS A 19 0.113 7.410 1.604 1.00 0.00 C ATOM 307 C CYS A 19 -0.779 6.185 1.499 1.00 0.00 C ATOM 308 O CYS A 19 -1.606 5.960 2.399 1.00 0.00 O ATOM 309 CB CYS A 19 1.084 7.171 2.760 1.00 0.00 C ATOM 310 SG CYS A 19 1.975 8.620 3.406 1.00 0.00 S ATOM 0 H CYS A 19 -1.015 8.567 2.886 1.00 0.00 H new ATOM 0 HA CYS A 19 0.693 7.621 0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.527 6.722 3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.822 6.437 2.436 1.00 0.00 H new ATOM 315 N TYR A 20 -0.671 5.415 0.448 1.00 0.00 N ATOM 316 CA TYR A 20 -1.510 4.250 0.350 1.00 0.00 C ATOM 317 C TYR A 20 -0.702 3.009 0.545 1.00 0.00 C ATOM 318 O TYR A 20 0.497 2.964 0.209 1.00 0.00 O ATOM 319 CB TYR A 20 -2.340 4.170 -0.963 1.00 0.00 C ATOM 320 CG TYR A 20 -1.574 3.907 -2.261 1.00 0.00 C ATOM 321 CD1 TYR A 20 -1.315 2.605 -2.711 1.00 0.00 C ATOM 322 CD2 TYR A 20 -1.154 4.949 -3.048 1.00 0.00 C ATOM 323 CE1 TYR A 20 -0.651 2.378 -3.901 1.00 0.00 C ATOM 324 CE2 TYR A 20 -0.499 4.734 -4.241 1.00 0.00 C ATOM 325 CZ TYR A 20 -0.246 3.453 -4.662 1.00 0.00 C ATOM 326 OH TYR A 20 0.407 3.249 -5.849 1.00 0.00 O ATOM 0 H TYR A 20 -0.030 5.566 -0.331 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.243 4.340 1.152 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.084 3.382 -0.845 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.884 5.108 -1.076 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.640 1.764 -2.117 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.341 5.962 -2.725 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.452 1.369 -4.231 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.185 5.573 -4.844 1.00 0.00 H new ATOM 0 HH TYR A 20 0.620 4.114 -6.258 1.00 0.00 H new ATOM 336 N HIS A 21 -1.322 2.036 1.108 1.00 0.00 N ATOM 337 CA HIS A 21 -0.725 0.764 1.289 1.00 0.00 C ATOM 338 C HIS A 21 -1.701 -0.269 0.801 1.00 0.00 C ATOM 339 O HIS A 21 -2.687 -0.576 1.472 1.00 0.00 O ATOM 340 CB HIS A 21 -0.350 0.520 2.767 1.00 0.00 C ATOM 341 CG HIS A 21 0.412 -0.753 3.019 1.00 0.00 C ATOM 342 ND1 HIS A 21 0.945 -1.640 2.147 1.00 0.00 N flip ATOM 343 CD2 HIS A 21 0.734 -1.221 4.268 1.00 0.00 C flip ATOM 344 CE1 HIS A 21 1.590 -2.645 2.847 1.00 0.00 C flip ATOM 345 NE2 HIS A 21 1.436 -2.342 4.121 1.00 0.00 N flip ATOM 0 H HIS A 21 -2.276 2.103 1.462 1.00 0.00 H new ATOM 0 HA HIS A 21 0.204 0.705 0.723 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.247 1.361 3.120 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.263 0.505 3.362 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.465 -0.760 5.207 1.00 0.00 H new ATOM 0 HE1 HIS A 21 2.110 -3.498 2.436 1.00 0.00 H new ATOM 0 HE2 HIS A 21 1.807 -2.895 4.894 1.00 0.00 H new ATOM 353 N ASN A 22 -1.446 -0.762 -0.364 1.00 0.00 N ATOM 354 CA ASN A 22 -2.267 -1.767 -0.964 1.00 0.00 C ATOM 355 C ASN A 22 -1.595 -3.074 -0.698 1.00 0.00 C ATOM 356 O ASN A 22 -0.577 -3.408 -1.307 1.00 0.00 O ATOM 357 CB ASN A 22 -2.485 -1.461 -2.476 1.00 0.00 C ATOM 358 CG ASN A 22 -3.317 -2.479 -3.290 1.00 0.00 C ATOM 359 OD1 ASN A 22 -3.124 -3.764 -3.099 1.00 0.00 O flip ATOM 360 ND2 ASN A 22 -4.089 -2.081 -4.174 1.00 0.00 N flip ATOM 0 H ASN A 22 -0.652 -0.477 -0.936 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.271 -1.795 -0.541 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.969 -0.488 -2.557 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.506 -1.371 -2.947 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.232 -1.081 -4.314 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.582 -2.754 -4.762 1.00 0.00 H new ATOM 367 N THR A 23 -2.141 -3.772 0.234 1.00 0.00 N ATOM 368 CA THR A 23 -1.578 -4.988 0.737 1.00 0.00 C ATOM 369 C THR A 23 -1.828 -6.172 -0.197 1.00 0.00 C ATOM 370 O THR A 23 -2.598 -6.073 -1.177 1.00 0.00 O ATOM 371 CB THR A 23 -2.154 -5.288 2.138 1.00 0.00 C ATOM 372 OG1 THR A 23 -3.595 -5.278 2.085 1.00 0.00 O ATOM 373 CG2 THR A 23 -1.694 -4.253 3.150 1.00 0.00 C ATOM 0 H THR A 23 -3.018 -3.510 0.685 1.00 0.00 H new ATOM 0 HA THR A 23 -0.499 -4.850 0.801 1.00 0.00 H new ATOM 0 HB THR A 23 -1.794 -6.270 2.447 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.918 -4.354 2.137 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.114 -4.488 4.128 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.606 -4.262 3.211 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.031 -3.264 2.838 1.00 0.00 H new ATOM 381 N GLY A 24 -1.179 -7.263 0.093 1.00 0.00 N ATOM 382 CA GLY A 24 -1.354 -8.462 -0.644 1.00 0.00 C ATOM 383 C GLY A 24 -1.026 -9.621 0.232 1.00 0.00 C ATOM 384 O GLY A 24 -0.546 -9.425 1.357 1.00 0.00 O ATOM 0 H GLY A 24 -0.508 -7.336 0.858 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.381 -8.538 -1.001 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.710 -8.461 -1.524 1.00 0.00 H new ATOM 388 N MET A 25 -1.291 -10.804 -0.230 1.00 0.00 N ATOM 389 CA MET A 25 -0.983 -11.987 0.541 1.00 0.00 C ATOM 390 C MET A 25 0.464 -12.379 0.320 1.00 0.00 C ATOM 391 O MET A 25 1.030 -12.079 -0.736 1.00 0.00 O ATOM 392 CB MET A 25 -1.911 -13.154 0.180 1.00 0.00 C ATOM 393 CG MET A 25 -3.366 -12.922 0.530 1.00 0.00 C ATOM 394 SD MET A 25 -4.430 -14.314 0.112 1.00 0.00 S ATOM 395 CE MET A 25 -3.750 -15.606 1.153 1.00 0.00 C ATOM 0 H MET A 25 -1.720 -10.985 -1.137 1.00 0.00 H new ATOM 0 HA MET A 25 -1.141 -11.756 1.594 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.833 -13.348 -0.890 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.564 -14.051 0.693 1.00 0.00 H new ATOM 0 HG2 MET A 25 -3.448 -12.719 1.598 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.721 -12.033 0.008 1.00 0.00 H new ATOM 0 HE1 MET A 25 -4.475 -16.414 1.251 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.835 -15.992 0.703 1.00 0.00 H new ATOM 0 HE3 MET A 25 -3.525 -15.199 2.139 1.00 0.00 H new ATOM 405 N PRO A 26 1.104 -12.981 1.327 1.00 0.00 N ATOM 406 CA PRO A 26 2.466 -13.461 1.193 1.00 0.00 C ATOM 407 C PRO A 26 2.532 -14.707 0.305 1.00 0.00 C ATOM 408 O PRO A 26 1.989 -15.772 0.642 1.00 0.00 O ATOM 409 CB PRO A 26 2.883 -13.784 2.630 1.00 0.00 C ATOM 410 CG PRO A 26 1.605 -14.080 3.337 1.00 0.00 C ATOM 411 CD PRO A 26 0.561 -13.220 2.685 1.00 0.00 C ATOM 0 HA PRO A 26 3.122 -12.731 0.718 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.561 -14.637 2.663 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.404 -12.944 3.089 1.00 0.00 H new ATOM 0 HG2 PRO A 26 1.348 -15.136 3.253 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.687 -13.855 4.400 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.406 -13.722 2.647 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.414 -12.286 3.228 1.00 0.00 H new ATOM 419 N PHE A 27 3.134 -14.547 -0.829 1.00 0.00 N ATOM 420 CA PHE A 27 3.307 -15.600 -1.788 1.00 0.00 C ATOM 421 C PHE A 27 4.783 -15.885 -1.918 1.00 0.00 C ATOM 422 O PHE A 27 5.590 -14.991 -1.699 1.00 0.00 O ATOM 423 CB PHE A 27 2.698 -15.235 -3.154 1.00 0.00 C ATOM 424 CG PHE A 27 1.209 -14.984 -3.134 1.00 0.00 C ATOM 425 CD1 PHE A 27 0.329 -15.958 -2.687 1.00 0.00 C ATOM 426 CD2 PHE A 27 0.694 -13.771 -3.561 1.00 0.00 C ATOM 427 CE1 PHE A 27 -1.033 -15.726 -2.665 1.00 0.00 C ATOM 428 CE2 PHE A 27 -0.668 -13.533 -3.543 1.00 0.00 C ATOM 429 CZ PHE A 27 -1.532 -14.512 -3.094 1.00 0.00 C ATOM 0 H PHE A 27 3.532 -13.656 -1.126 1.00 0.00 H new ATOM 0 HA PHE A 27 2.781 -16.490 -1.441 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.198 -14.344 -3.533 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.907 -16.041 -3.857 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.713 -16.910 -2.352 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.365 -13.001 -3.913 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.706 -16.493 -2.313 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.055 -12.583 -3.880 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.596 -14.329 -3.078 1.00 0.00 H new ATOM 439 N ARG A 28 5.129 -17.145 -2.156 1.00 0.00 N ATOM 440 CA ARG A 28 6.531 -17.588 -2.328 1.00 0.00 C ATOM 441 C ARG A 28 7.315 -16.644 -3.256 1.00 0.00 C ATOM 442 O ARG A 28 7.058 -16.601 -4.465 1.00 0.00 O ATOM 443 CB ARG A 28 6.564 -18.992 -2.924 1.00 0.00 C ATOM 444 CG ARG A 28 6.017 -20.090 -2.031 1.00 0.00 C ATOM 445 CD ARG A 28 5.889 -21.387 -2.810 1.00 0.00 C ATOM 446 NE ARG A 28 5.478 -22.514 -1.970 1.00 0.00 N ATOM 447 CZ ARG A 28 4.792 -23.587 -2.389 1.00 0.00 C ATOM 448 NH1 ARG A 28 4.282 -23.633 -3.618 1.00 0.00 N ATOM 449 NH2 ARG A 28 4.601 -24.598 -1.563 1.00 0.00 N ATOM 0 H ARG A 28 4.450 -17.902 -2.238 1.00 0.00 H new ATOM 0 HA ARG A 28 6.998 -17.580 -1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.996 -18.987 -3.855 1.00 0.00 H new ATOM 0 HB3 ARG A 28 7.595 -19.235 -3.181 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.677 -20.235 -1.176 1.00 0.00 H new ATOM 0 HG3 ARG A 28 5.044 -19.797 -1.637 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.163 -21.254 -3.612 1.00 0.00 H new ATOM 0 HD3 ARG A 28 6.845 -21.619 -3.280 1.00 0.00 H new ATOM 0 HE ARG A 28 5.735 -22.480 -0.984 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.411 -22.846 -4.254 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.762 -24.456 -3.924 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.974 -24.559 -0.614 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.080 -25.418 -1.873 1.00 0.00 H new ATOM 463 N ASN A 29 8.222 -15.859 -2.655 1.00 0.00 N ATOM 464 CA ASN A 29 9.086 -14.883 -3.352 1.00 0.00 C ATOM 465 C ASN A 29 8.295 -13.713 -3.910 1.00 0.00 C ATOM 466 O ASN A 29 8.797 -12.944 -4.747 1.00 0.00 O ATOM 467 CB ASN A 29 9.937 -15.534 -4.459 1.00 0.00 C ATOM 468 CG ASN A 29 11.020 -16.456 -3.932 1.00 0.00 C ATOM 469 OD1 ASN A 29 11.549 -16.260 -2.834 1.00 0.00 O ATOM 470 ND2 ASN A 29 11.365 -17.455 -4.703 1.00 0.00 N ATOM 0 H ASN A 29 8.382 -15.883 -1.648 1.00 0.00 H new ATOM 0 HA ASN A 29 9.768 -14.498 -2.594 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.283 -16.099 -5.123 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.400 -14.750 -5.058 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.093 -18.103 -4.403 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.906 -17.586 -5.604 1.00 0.00 H new ATOM 477 N LEU A 30 7.101 -13.529 -3.417 1.00 0.00 N ATOM 478 CA LEU A 30 6.255 -12.472 -3.870 1.00 0.00 C ATOM 479 C LEU A 30 5.482 -11.840 -2.732 1.00 0.00 C ATOM 480 O LEU A 30 4.426 -12.326 -2.313 1.00 0.00 O ATOM 481 CB LEU A 30 5.300 -12.949 -4.974 1.00 0.00 C ATOM 482 CG LEU A 30 4.267 -11.924 -5.476 1.00 0.00 C ATOM 483 CD1 LEU A 30 4.941 -10.702 -6.089 1.00 0.00 C ATOM 484 CD2 LEU A 30 3.313 -12.569 -6.465 1.00 0.00 C ATOM 0 H LEU A 30 6.691 -14.112 -2.688 1.00 0.00 H new ATOM 0 HA LEU A 30 6.907 -11.707 -4.293 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.898 -13.276 -5.825 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.763 -13.823 -4.607 1.00 0.00 H new ATOM 0 HG LEU A 30 3.693 -11.582 -4.615 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.180 -10.001 -6.432 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.569 -10.219 -5.340 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.557 -11.011 -6.934 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.590 -11.829 -6.809 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.875 -12.950 -7.317 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.787 -13.392 -5.980 1.00 0.00 H new ATOM 496 N LYS A 31 6.034 -10.806 -2.197 1.00 0.00 N ATOM 497 CA LYS A 31 5.331 -10.004 -1.263 1.00 0.00 C ATOM 498 C LYS A 31 4.796 -8.879 -2.104 1.00 0.00 C ATOM 499 O LYS A 31 5.577 -8.066 -2.610 1.00 0.00 O ATOM 500 CB LYS A 31 6.283 -9.467 -0.179 1.00 0.00 C ATOM 501 CG LYS A 31 5.604 -8.868 1.052 1.00 0.00 C ATOM 502 CD LYS A 31 4.793 -9.928 1.795 1.00 0.00 C ATOM 503 CE LYS A 31 4.279 -9.430 3.141 1.00 0.00 C ATOM 504 NZ LYS A 31 3.388 -8.259 3.022 1.00 0.00 N ATOM 0 H LYS A 31 6.985 -10.495 -2.396 1.00 0.00 H new ATOM 0 HA LYS A 31 4.551 -10.551 -0.734 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.933 -10.280 0.145 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.923 -8.706 -0.626 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.356 -8.446 1.718 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.951 -8.049 0.750 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.949 -10.234 1.178 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.412 -10.812 1.950 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.744 -10.238 3.640 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.128 -9.171 3.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.044 -7.987 3.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.913 -7.465 2.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.579 -8.499 2.414 1.00 0.00 H new ATOM 518 N LEU A 32 3.506 -8.850 -2.309 1.00 0.00 N ATOM 519 CA LEU A 32 2.927 -7.883 -3.215 1.00 0.00 C ATOM 520 C LEU A 32 2.905 -6.524 -2.563 1.00 0.00 C ATOM 521 O LEU A 32 2.124 -6.259 -1.640 1.00 0.00 O ATOM 522 CB LEU A 32 1.518 -8.317 -3.628 1.00 0.00 C ATOM 523 CG LEU A 32 0.767 -7.383 -4.586 1.00 0.00 C ATOM 524 CD1 LEU A 32 1.474 -7.287 -5.932 1.00 0.00 C ATOM 525 CD2 LEU A 32 -0.660 -7.852 -4.761 1.00 0.00 C ATOM 0 H LEU A 32 2.836 -9.479 -1.866 1.00 0.00 H new ATOM 0 HA LEU A 32 3.537 -7.825 -4.116 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.587 -9.300 -4.094 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.919 -8.433 -2.725 1.00 0.00 H new ATOM 0 HG LEU A 32 0.755 -6.385 -4.149 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.917 -6.618 -6.588 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.482 -6.897 -5.787 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.530 -8.277 -6.385 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.182 -7.181 -5.443 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.663 -8.862 -5.172 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.164 -7.852 -3.795 1.00 0.00 H new ATOM 537 N ILE A 33 3.785 -5.686 -3.024 1.00 0.00 N ATOM 538 CA ILE A 33 3.968 -4.386 -2.475 1.00 0.00 C ATOM 539 C ILE A 33 3.471 -3.310 -3.391 1.00 0.00 C ATOM 540 O ILE A 33 4.052 -3.028 -4.446 1.00 0.00 O ATOM 541 CB ILE A 33 5.444 -4.145 -2.024 1.00 0.00 C ATOM 542 CG1 ILE A 33 5.745 -4.973 -0.767 1.00 0.00 C ATOM 543 CG2 ILE A 33 5.767 -2.664 -1.798 1.00 0.00 C ATOM 544 CD1 ILE A 33 4.790 -4.693 0.389 1.00 0.00 C ATOM 0 H ILE A 33 4.405 -5.896 -3.807 1.00 0.00 H new ATOM 0 HA ILE A 33 3.353 -4.334 -1.576 1.00 0.00 H new ATOM 0 HB ILE A 33 6.090 -4.473 -2.838 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.697 -6.032 -1.019 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.765 -4.769 -0.443 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.806 -2.562 -1.486 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.610 -2.112 -2.725 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.115 -2.264 -1.022 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.062 -5.313 1.244 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.855 -3.641 0.668 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.770 -4.925 0.083 1.00 0.00 H new ATOM 556 N LEU A 34 2.361 -2.760 -3.009 1.00 0.00 N ATOM 557 CA LEU A 34 1.791 -1.646 -3.675 1.00 0.00 C ATOM 558 C LEU A 34 1.606 -0.540 -2.657 1.00 0.00 C ATOM 559 O LEU A 34 0.501 -0.217 -2.235 1.00 0.00 O ATOM 560 CB LEU A 34 0.478 -2.018 -4.374 1.00 0.00 C ATOM 561 CG LEU A 34 0.577 -3.056 -5.497 1.00 0.00 C ATOM 562 CD1 LEU A 34 -0.801 -3.396 -6.032 1.00 0.00 C ATOM 563 CD2 LEU A 34 1.473 -2.565 -6.624 1.00 0.00 C ATOM 0 H LEU A 34 1.820 -3.085 -2.208 1.00 0.00 H new ATOM 0 HA LEU A 34 2.456 -1.302 -4.467 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.216 -2.393 -3.622 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.040 -1.109 -4.786 1.00 0.00 H new ATOM 0 HG LEU A 34 1.023 -3.958 -5.078 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.710 -4.134 -6.829 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.413 -3.804 -5.228 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.271 -2.495 -6.425 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.523 -3.323 -7.405 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.064 -1.643 -7.038 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.474 -2.376 -6.237 1.00 0.00 H new ATOM 575 N GLN A 35 2.709 -0.066 -2.184 1.00 0.00 N ATOM 576 CA GLN A 35 2.766 1.002 -1.228 1.00 0.00 C ATOM 577 C GLN A 35 3.145 2.243 -1.991 1.00 0.00 C ATOM 578 O GLN A 35 4.194 2.280 -2.597 1.00 0.00 O ATOM 579 CB GLN A 35 3.853 0.720 -0.192 1.00 0.00 C ATOM 580 CG GLN A 35 3.683 -0.526 0.634 1.00 0.00 C ATOM 581 CD GLN A 35 4.873 -0.761 1.549 1.00 0.00 C ATOM 582 OE1 GLN A 35 5.840 -1.419 1.178 1.00 0.00 O ATOM 583 NE2 GLN A 35 4.821 -0.243 2.738 1.00 0.00 N ATOM 0 H GLN A 35 3.627 -0.418 -2.457 1.00 0.00 H new ATOM 0 HA GLN A 35 1.810 1.110 -0.715 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.810 0.659 -0.709 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.910 1.573 0.484 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.775 -0.445 1.232 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.556 -1.385 -0.025 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.006 0.300 3.022 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.595 -0.379 3.388 1.00 0.00 H new ATOM 592 N GLY A 36 2.302 3.214 -2.025 1.00 0.00 N ATOM 593 CA GLY A 36 2.634 4.391 -2.773 1.00 0.00 C ATOM 594 C GLY A 36 2.106 5.637 -2.151 1.00 0.00 C ATOM 595 O GLY A 36 1.674 5.635 -0.995 1.00 0.00 O ATOM 0 H GLY A 36 1.395 3.226 -1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.718 4.466 -2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.237 4.298 -3.784 1.00 0.00 H new ATOM 599 N CYS A 37 2.102 6.683 -2.911 1.00 0.00 N ATOM 600 CA CYS A 37 1.572 7.943 -2.483 1.00 0.00 C ATOM 601 C CYS A 37 0.405 8.274 -3.402 1.00 0.00 C ATOM 602 O CYS A 37 0.506 8.082 -4.615 1.00 0.00 O ATOM 603 CB CYS A 37 2.643 9.020 -2.604 1.00 0.00 C ATOM 604 SG CYS A 37 4.259 8.585 -1.878 1.00 0.00 S ATOM 0 H CYS A 37 2.472 6.690 -3.862 1.00 0.00 H new ATOM 0 HA CYS A 37 1.248 7.896 -1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.786 9.252 -3.659 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.279 9.929 -2.125 1.00 0.00 H new ATOM 609 N SER A 38 -0.693 8.724 -2.860 1.00 0.00 N ATOM 610 CA SER A 38 -1.854 9.007 -3.677 1.00 0.00 C ATOM 611 C SER A 38 -2.469 10.356 -3.319 1.00 0.00 C ATOM 612 O SER A 38 -2.324 10.841 -2.191 1.00 0.00 O ATOM 613 CB SER A 38 -2.879 7.867 -3.542 1.00 0.00 C ATOM 614 OG SER A 38 -4.042 8.094 -4.303 1.00 0.00 O ATOM 0 H SER A 38 -0.814 8.904 -1.863 1.00 0.00 H new ATOM 0 HA SER A 38 -1.540 9.068 -4.719 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.419 6.930 -3.858 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.152 7.751 -2.493 1.00 0.00 H new ATOM 0 HG SER A 38 -4.799 8.257 -3.703 1.00 0.00 H new ATOM 620 N SER A 39 -3.123 10.966 -4.280 1.00 0.00 N ATOM 621 CA SER A 39 -3.785 12.221 -4.075 1.00 0.00 C ATOM 622 C SER A 39 -5.178 11.962 -3.480 1.00 0.00 C ATOM 623 O SER A 39 -5.671 12.739 -2.655 1.00 0.00 O ATOM 624 CB SER A 39 -3.867 13.004 -5.407 1.00 0.00 C ATOM 625 OG SER A 39 -4.345 14.332 -5.207 1.00 0.00 O ATOM 0 H SER A 39 -3.208 10.599 -5.228 1.00 0.00 H new ATOM 0 HA SER A 39 -3.219 12.833 -3.373 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.881 13.038 -5.871 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.527 12.479 -6.098 1.00 0.00 H new ATOM 0 HG SER A 39 -3.720 14.822 -4.633 1.00 0.00 H new ATOM 631 N SER A 40 -5.787 10.868 -3.883 1.00 0.00 N ATOM 632 CA SER A 40 -7.078 10.471 -3.375 1.00 0.00 C ATOM 633 C SER A 40 -6.931 9.153 -2.606 1.00 0.00 C ATOM 634 O SER A 40 -5.807 8.669 -2.417 1.00 0.00 O ATOM 635 CB SER A 40 -8.051 10.328 -4.545 1.00 0.00 C ATOM 636 OG SER A 40 -7.528 9.450 -5.533 1.00 0.00 O ATOM 0 H SER A 40 -5.397 10.228 -4.575 1.00 0.00 H new ATOM 0 HA SER A 40 -7.471 11.224 -2.691 1.00 0.00 H new ATOM 0 HB2 SER A 40 -9.007 9.948 -4.184 1.00 0.00 H new ATOM 0 HB3 SER A 40 -8.242 11.306 -4.986 1.00 0.00 H new ATOM 0 HG SER A 40 -8.167 9.371 -6.272 1.00 0.00 H new ATOM 642 N CYS A 41 -8.016 8.582 -2.157 1.00 0.00 N ATOM 643 CA CYS A 41 -7.958 7.331 -1.453 1.00 0.00 C ATOM 644 C CYS A 41 -9.033 6.377 -1.912 1.00 0.00 C ATOM 645 O CYS A 41 -10.213 6.742 -2.012 1.00 0.00 O ATOM 646 CB CYS A 41 -8.067 7.529 0.061 1.00 0.00 C ATOM 647 SG CYS A 41 -8.299 5.957 0.980 1.00 0.00 S ATOM 0 H CYS A 41 -8.955 8.966 -2.267 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.985 6.897 -1.683 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.166 8.024 0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -8.903 8.194 0.275 1.00 0.00 H new ATOM 652 N SER A 42 -8.624 5.170 -2.219 1.00 0.00 N ATOM 653 CA SER A 42 -9.533 4.119 -2.506 1.00 0.00 C ATOM 654 C SER A 42 -9.801 3.395 -1.187 1.00 0.00 C ATOM 655 O SER A 42 -8.923 2.693 -0.655 1.00 0.00 O ATOM 656 CB SER A 42 -8.920 3.187 -3.544 1.00 0.00 C ATOM 657 OG SER A 42 -8.520 3.935 -4.697 1.00 0.00 O ATOM 0 H SER A 42 -7.642 4.901 -2.274 1.00 0.00 H new ATOM 0 HA SER A 42 -10.470 4.491 -2.921 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.059 2.671 -3.118 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.642 2.422 -3.829 1.00 0.00 H new ATOM 0 HG SER A 42 -8.125 3.330 -5.359 1.00 0.00 H new ATOM 663 N GLU A 43 -10.959 3.643 -0.629 1.00 0.00 N ATOM 664 CA GLU A 43 -11.333 3.105 0.657 1.00 0.00 C ATOM 665 C GLU A 43 -11.715 1.643 0.583 1.00 0.00 C ATOM 666 O GLU A 43 -12.800 1.292 0.098 1.00 0.00 O ATOM 667 CB GLU A 43 -12.462 3.914 1.260 1.00 0.00 C ATOM 668 CG GLU A 43 -12.094 5.347 1.519 1.00 0.00 C ATOM 669 CD GLU A 43 -13.214 6.126 2.147 1.00 0.00 C ATOM 670 OE1 GLU A 43 -13.436 5.999 3.378 1.00 0.00 O ATOM 671 OE2 GLU A 43 -13.886 6.896 1.434 1.00 0.00 O ATOM 0 H GLU A 43 -11.676 4.229 -1.057 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.456 3.175 1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -13.321 3.882 0.590 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -12.772 3.451 2.197 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.221 5.382 2.171 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.809 5.821 0.580 1.00 0.00 H new ATOM 678 N THR A 44 -10.804 0.814 0.998 1.00 0.00 N ATOM 679 CA THR A 44 -10.993 -0.607 1.120 1.00 0.00 C ATOM 680 C THR A 44 -10.194 -1.045 2.343 1.00 0.00 C ATOM 681 O THR A 44 -9.520 -0.207 2.967 1.00 0.00 O ATOM 682 CB THR A 44 -10.471 -1.377 -0.133 1.00 0.00 C ATOM 683 OG1 THR A 44 -9.111 -1.026 -0.405 1.00 0.00 O ATOM 684 CG2 THR A 44 -11.324 -1.128 -1.369 1.00 0.00 C ATOM 0 H THR A 44 -9.870 1.118 1.273 1.00 0.00 H new ATOM 0 HA THR A 44 -12.056 -0.829 1.212 1.00 0.00 H new ATOM 0 HB THR A 44 -10.537 -2.439 0.102 1.00 0.00 H new ATOM 0 HG1 THR A 44 -8.982 -0.941 -1.373 1.00 0.00 H new ATOM 0 HG21 THR A 44 -10.916 -1.687 -2.211 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.346 -1.454 -1.177 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.321 -0.064 -1.605 1.00 0.00 H new ATOM 692 N GLU A 45 -10.258 -2.310 2.708 1.00 0.00 N ATOM 693 CA GLU A 45 -9.442 -2.789 3.812 1.00 0.00 C ATOM 694 C GLU A 45 -8.119 -3.331 3.293 1.00 0.00 C ATOM 695 O GLU A 45 -7.149 -3.515 4.041 1.00 0.00 O ATOM 696 CB GLU A 45 -10.171 -3.825 4.653 1.00 0.00 C ATOM 697 CG GLU A 45 -10.612 -5.079 3.924 1.00 0.00 C ATOM 698 CD GLU A 45 -11.237 -6.065 4.864 1.00 0.00 C ATOM 699 OE1 GLU A 45 -10.505 -6.847 5.492 1.00 0.00 O ATOM 700 OE2 GLU A 45 -12.475 -6.066 5.020 1.00 0.00 O ATOM 0 H GLU A 45 -10.852 -3.014 2.269 1.00 0.00 H new ATOM 0 HA GLU A 45 -9.238 -1.942 4.467 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.521 -4.117 5.478 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -11.051 -3.355 5.092 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -11.325 -4.816 3.143 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.754 -5.537 3.432 1.00 0.00 H new ATOM 707 N ASN A 46 -8.100 -3.603 2.015 1.00 0.00 N ATOM 708 CA ASN A 46 -6.907 -4.057 1.336 1.00 0.00 C ATOM 709 C ASN A 46 -5.966 -2.888 1.090 1.00 0.00 C ATOM 710 O ASN A 46 -4.734 -3.019 1.217 1.00 0.00 O ATOM 711 CB ASN A 46 -7.267 -4.747 0.011 1.00 0.00 C ATOM 712 CG ASN A 46 -6.051 -5.147 -0.806 1.00 0.00 C ATOM 713 OD1 ASN A 46 -5.556 -6.332 -0.586 1.00 0.00 O flip ATOM 714 ND2 ASN A 46 -5.578 -4.387 -1.643 1.00 0.00 N flip ATOM 0 H ASN A 46 -8.915 -3.516 1.408 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.402 -4.784 1.972 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.863 -5.635 0.222 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.891 -4.078 -0.582 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -5.992 -3.466 -1.788 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -4.770 -4.675 -2.195 1.00 0.00 H new ATOM 721 N ASN A 47 -6.533 -1.751 0.769 1.00 0.00 N ATOM 722 CA ASN A 47 -5.759 -0.576 0.503 1.00 0.00 C ATOM 723 C ASN A 47 -6.000 0.471 1.564 1.00 0.00 C ATOM 724 O ASN A 47 -7.074 1.087 1.631 1.00 0.00 O ATOM 725 CB ASN A 47 -6.058 -0.032 -0.895 1.00 0.00 C ATOM 726 CG ASN A 47 -5.361 1.278 -1.182 1.00 0.00 C ATOM 727 OD1 ASN A 47 -4.223 1.308 -1.651 1.00 0.00 O ATOM 728 ND2 ASN A 47 -6.045 2.362 -0.950 1.00 0.00 N ATOM 0 H ASN A 47 -7.541 -1.620 0.686 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.703 -0.845 0.533 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.754 -0.769 -1.638 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -7.134 0.104 -1.003 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.640 3.275 -1.158 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.986 2.298 -0.561 1.00 0.00 H new ATOM 735 N LYS A 48 -5.012 0.663 2.384 1.00 0.00 N ATOM 736 CA LYS A 48 -5.067 1.612 3.467 1.00 0.00 C ATOM 737 C LYS A 48 -4.589 2.954 2.957 1.00 0.00 C ATOM 738 O LYS A 48 -3.806 3.011 2.004 1.00 0.00 O ATOM 739 CB LYS A 48 -4.141 1.172 4.596 1.00 0.00 C ATOM 740 CG LYS A 48 -4.373 -0.237 5.101 1.00 0.00 C ATOM 741 CD LYS A 48 -3.402 -0.556 6.211 1.00 0.00 C ATOM 742 CE LYS A 48 -3.537 -1.983 6.689 1.00 0.00 C ATOM 743 NZ LYS A 48 -2.631 -2.258 7.816 1.00 0.00 N ATOM 0 H LYS A 48 -4.127 0.159 2.323 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.090 1.676 3.838 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.110 1.254 4.253 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.255 1.864 5.430 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.396 -0.338 5.462 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.251 -0.949 4.285 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.384 -0.386 5.862 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.570 0.124 7.046 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.567 -2.171 6.993 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.318 -2.666 5.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.747 -3.245 8.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.647 -2.101 7.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.858 -1.622 8.607 1.00 0.00 H new ATOM 757 N CYS A 49 -5.042 4.010 3.565 1.00 0.00 N ATOM 758 CA CYS A 49 -4.612 5.329 3.204 1.00 0.00 C ATOM 759 C CYS A 49 -4.576 6.195 4.439 1.00 0.00 C ATOM 760 O CYS A 49 -5.565 6.312 5.174 1.00 0.00 O ATOM 761 CB CYS A 49 -5.520 5.951 2.141 1.00 0.00 C ATOM 762 SG CYS A 49 -7.246 6.198 2.670 1.00 0.00 S ATOM 0 H CYS A 49 -5.721 3.982 4.326 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.613 5.260 2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.103 6.913 1.844 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.512 5.314 1.257 1.00 0.00 H new ATOM 767 N CYS A 50 -3.459 6.761 4.693 1.00 0.00 N ATOM 768 CA CYS A 50 -3.296 7.615 5.818 1.00 0.00 C ATOM 769 C CYS A 50 -2.454 8.797 5.404 1.00 0.00 C ATOM 770 O CYS A 50 -1.705 8.712 4.433 1.00 0.00 O ATOM 771 CB CYS A 50 -2.692 6.826 6.976 1.00 0.00 C ATOM 772 SG CYS A 50 -1.235 5.850 6.509 1.00 0.00 S ATOM 0 H CYS A 50 -2.620 6.648 4.124 1.00 0.00 H new ATOM 0 HA CYS A 50 -4.255 7.997 6.168 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.415 7.518 7.771 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.451 6.158 7.384 1.00 0.00 H new ATOM 777 N SER A 51 -2.589 9.885 6.092 1.00 0.00 N ATOM 778 CA SER A 51 -1.930 11.106 5.714 1.00 0.00 C ATOM 779 C SER A 51 -0.765 11.450 6.642 1.00 0.00 C ATOM 780 O SER A 51 -0.397 12.612 6.782 1.00 0.00 O ATOM 781 CB SER A 51 -2.966 12.217 5.702 1.00 0.00 C ATOM 782 OG SER A 51 -3.950 11.976 4.718 1.00 0.00 O ATOM 0 H SER A 51 -3.159 9.958 6.935 1.00 0.00 H new ATOM 0 HA SER A 51 -1.495 10.983 4.722 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.437 12.292 6.682 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.479 13.173 5.509 1.00 0.00 H new ATOM 0 HG SER A 51 -3.593 12.207 3.835 1.00 0.00 H new ATOM 788 N THR A 52 -0.159 10.450 7.224 1.00 0.00 N ATOM 789 CA THR A 52 0.955 10.675 8.101 1.00 0.00 C ATOM 790 C THR A 52 2.230 10.193 7.402 1.00 0.00 C ATOM 791 O THR A 52 2.210 9.219 6.638 1.00 0.00 O ATOM 792 CB THR A 52 0.777 9.886 9.397 1.00 0.00 C ATOM 793 OG1 THR A 52 -0.603 9.933 9.799 1.00 0.00 O ATOM 794 CG2 THR A 52 1.631 10.471 10.516 1.00 0.00 C ATOM 0 H THR A 52 -0.419 9.471 7.106 1.00 0.00 H new ATOM 0 HA THR A 52 1.020 11.737 8.336 1.00 0.00 H new ATOM 0 HB THR A 52 1.089 8.858 9.215 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.719 9.426 10.629 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.485 9.890 11.427 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.682 10.436 10.228 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.338 11.506 10.695 1.00 0.00 H new ATOM 802 N ASP A 53 3.314 10.840 7.670 1.00 0.00 N ATOM 803 CA ASP A 53 4.567 10.492 7.032 1.00 0.00 C ATOM 804 C ASP A 53 5.013 9.121 7.463 1.00 0.00 C ATOM 805 O ASP A 53 5.114 8.837 8.679 1.00 0.00 O ATOM 806 CB ASP A 53 5.671 11.525 7.299 1.00 0.00 C ATOM 807 CG ASP A 53 5.415 12.855 6.633 1.00 0.00 C ATOM 808 OD1 ASP A 53 5.718 12.998 5.439 1.00 0.00 O ATOM 809 OD2 ASP A 53 4.905 13.789 7.301 1.00 0.00 O ATOM 0 H ASP A 53 3.371 11.618 8.327 1.00 0.00 H new ATOM 0 HA ASP A 53 4.387 10.490 5.957 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.765 11.677 8.374 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.624 11.128 6.948 1.00 0.00 H new ATOM 814 N ARG A 54 5.235 8.261 6.471 1.00 0.00 N ATOM 815 CA ARG A 54 5.689 6.882 6.656 1.00 0.00 C ATOM 816 C ARG A 54 4.650 6.008 7.364 1.00 0.00 C ATOM 817 O ARG A 54 5.008 5.021 8.017 1.00 0.00 O ATOM 818 CB ARG A 54 7.025 6.855 7.417 1.00 0.00 C ATOM 819 CG ARG A 54 8.155 7.580 6.716 1.00 0.00 C ATOM 820 CD ARG A 54 9.424 7.566 7.550 1.00 0.00 C ATOM 821 NE ARG A 54 9.949 6.207 7.777 1.00 0.00 N ATOM 822 CZ ARG A 54 11.098 5.931 8.418 1.00 0.00 C ATOM 823 NH1 ARG A 54 11.864 6.925 8.868 1.00 0.00 N ATOM 824 NH2 ARG A 54 11.493 4.659 8.570 1.00 0.00 N ATOM 0 H ARG A 54 5.101 8.509 5.491 1.00 0.00 H new ATOM 0 HA ARG A 54 5.833 6.459 5.662 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.878 7.300 8.401 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.318 5.817 7.577 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.347 7.111 5.751 1.00 0.00 H new ATOM 0 HG3 ARG A 54 7.860 8.610 6.517 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.186 8.166 7.052 1.00 0.00 H new ATOM 0 HD3 ARG A 54 9.225 8.038 8.512 1.00 0.00 H new ATOM 0 HE ARG A 54 9.402 5.422 7.423 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.578 7.894 8.726 1.00 0.00 H new ATOM 0 HH12 ARG A 54 12.736 6.717 9.355 1.00 0.00 H new ATOM 0 HH21 ARG A 54 10.922 3.900 8.199 1.00 0.00 H new ATOM 0 HH22 ARG A 54 12.365 4.450 9.056 1.00 0.00 H new ATOM 838 N CYS A 55 3.373 6.318 7.220 1.00 0.00 N ATOM 839 CA CYS A 55 2.355 5.482 7.860 1.00 0.00 C ATOM 840 C CYS A 55 1.894 4.329 6.967 1.00 0.00 C ATOM 841 O CYS A 55 1.205 3.422 7.429 1.00 0.00 O ATOM 842 CB CYS A 55 1.154 6.300 8.290 1.00 0.00 C ATOM 843 SG CYS A 55 0.285 7.101 6.915 1.00 0.00 S ATOM 0 H CYS A 55 3.018 7.112 6.687 1.00 0.00 H new ATOM 0 HA CYS A 55 2.832 5.055 8.742 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.456 5.652 8.821 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.480 7.064 8.996 1.00 0.00 H new ATOM 848 N ASN A 56 2.301 4.321 5.703 1.00 0.00 N ATOM 849 CA ASN A 56 1.844 3.279 4.763 1.00 0.00 C ATOM 850 C ASN A 56 2.713 2.025 4.856 1.00 0.00 C ATOM 851 O ASN A 56 2.943 1.340 3.871 1.00 0.00 O ATOM 852 CB ASN A 56 1.790 3.792 3.303 1.00 0.00 C ATOM 853 CG ASN A 56 3.139 4.097 2.664 1.00 0.00 C ATOM 854 OD1 ASN A 56 4.098 4.527 3.327 1.00 0.00 O ATOM 855 ND2 ASN A 56 3.213 3.892 1.373 1.00 0.00 N ATOM 0 H ASN A 56 2.937 5.009 5.300 1.00 0.00 H new ATOM 0 HA ASN A 56 0.828 3.018 5.058 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.279 3.047 2.693 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.182 4.697 3.276 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.082 4.086 0.875 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.402 3.538 0.866 1.00 0.00 H new ATOM 862 N LYS A 57 3.116 1.703 6.057 1.00 0.00 N ATOM 863 CA LYS A 57 3.989 0.593 6.327 1.00 0.00 C ATOM 864 C LYS A 57 3.207 -0.524 7.003 1.00 0.00 C ATOM 865 O LYS A 57 3.365 -1.700 6.636 1.00 0.00 O ATOM 866 CB LYS A 57 5.181 1.038 7.193 1.00 0.00 C ATOM 867 CG LYS A 57 4.817 1.615 8.558 1.00 0.00 C ATOM 868 CD LYS A 57 6.061 2.019 9.329 1.00 0.00 C ATOM 869 CE LYS A 57 5.724 2.615 10.691 1.00 0.00 C ATOM 870 NZ LYS A 57 4.896 3.842 10.593 1.00 0.00 N ATOM 871 OXT LYS A 57 2.377 -0.221 7.890 1.00 0.00 O ATOM 0 H LYS A 57 2.840 2.218 6.893 1.00 0.00 H new ATOM 0 HA LYS A 57 4.388 0.217 5.385 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.839 0.182 7.343 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.751 1.786 6.641 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.168 2.481 8.429 1.00 0.00 H new ATOM 0 HG3 LYS A 57 4.254 0.877 9.130 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.702 1.148 9.464 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.628 2.745 8.746 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.194 1.872 11.287 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.649 2.847 11.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.232 4.544 11.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.972 4.236 9.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 3.903 3.608 10.794 1.00 0.00 H new