USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=15 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 44 THR OG1 : rot -83:sc= 0.177 USER MOD Set 1.2: A 47 ASN : amide:sc= -2.71! C(o=-2.5!,f=-3!) USER MOD Set 2.1: A 21 HIS : no HD1:sc= -1.03 K(o=-19,f=-20) USER MOD Set 2.2: A 35 GLN : amide:sc= -11.2! C(o=-19!,f=-27!) USER MOD Set 2.3: A 56 ASN :FLIP amide:sc= -6.34! C(o=-19!,f=-19!) USER MOD Set 3.1: A 22 ASN : amide:sc= -4.24! C(o=-12!,f=-15!) USER MOD Set 3.2: A 46 ASN : amide:sc= -8.22! C(o=-12!,f=-22!) USER MOD Single : A 1 LEU N :NH3+ 156:sc= 0.519 (180deg=0.431) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -1.59! C(o=-4!,f=-1.6!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.344 K(o=-0.34,f=-0.85) USER MOD Single : A 31 LYS NZ :NH3+ 165:sc= -0.808 (180deg=-1.55!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0.101 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 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot -116:sc= 1.73 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.778 -3.273 -10.092 1.00 0.00 N ATOM 2 CA LEU A 1 1.997 -4.528 -9.904 1.00 0.00 C ATOM 3 C LEU A 1 2.437 -5.211 -8.614 1.00 0.00 C ATOM 4 O LEU A 1 2.349 -6.433 -8.489 1.00 0.00 O ATOM 5 CB LEU A 1 2.241 -5.462 -11.092 1.00 0.00 C ATOM 6 CG LEU A 1 1.605 -4.872 -12.352 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.556 -5.052 -13.536 1.00 0.00 C ATOM 8 CD2 LEU A 1 0.289 -5.597 -12.642 1.00 0.00 C ATOM 0 H1 LEU A 1 2.798 -3.024 -11.102 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.332 -2.503 -9.554 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.750 -3.415 -9.752 1.00 0.00 H new ATOM 0 HA LEU A 1 0.935 -4.292 -9.843 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.311 -5.600 -11.244 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.819 -6.446 -10.886 1.00 0.00 H new ATOM 0 HG LEU A 1 1.412 -3.810 -12.200 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.103 -4.632 -14.434 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.495 -4.539 -13.329 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.749 -6.114 -13.690 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -0.167 -5.179 -13.539 1.00 0.00 H new ATOM 0 HD22 LEU A 1 0.484 -6.658 -12.795 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -0.389 -5.471 -11.798 1.00 0.00 H new ATOM 22 N LYS A 2 2.912 -4.421 -7.656 1.00 0.00 N ATOM 23 CA LYS A 2 3.362 -4.975 -6.385 1.00 0.00 C ATOM 24 C LYS A 2 3.696 -3.865 -5.394 1.00 0.00 C ATOM 25 O LYS A 2 3.737 -2.688 -5.751 1.00 0.00 O ATOM 26 CB LYS A 2 4.600 -5.846 -6.610 1.00 0.00 C ATOM 27 CG LYS A 2 5.690 -5.023 -7.300 1.00 0.00 C ATOM 28 CD LYS A 2 6.075 -5.687 -8.625 1.00 0.00 C ATOM 29 CE LYS A 2 7.316 -5.001 -9.197 1.00 0.00 C ATOM 30 NZ LYS A 2 8.192 -6.018 -9.844 1.00 0.00 N ATOM 0 H LYS A 2 2.995 -3.407 -7.734 1.00 0.00 H new ATOM 0 HA LYS A 2 2.555 -5.579 -5.971 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.967 -6.227 -5.657 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.342 -6.711 -7.221 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.334 -4.008 -7.480 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.564 -4.944 -6.654 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.272 -6.748 -8.469 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.249 -5.617 -9.333 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.023 -4.243 -9.923 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.860 -4.489 -8.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.036 -5.552 -10.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.481 -6.726 -9.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.671 -6.487 -10.612 1.00 0.00 H new ATOM 44 N CYS A 3 3.941 -4.256 -4.149 1.00 0.00 N ATOM 45 CA CYS A 3 4.280 -3.301 -3.102 1.00 0.00 C ATOM 46 C CYS A 3 4.956 -4.020 -1.937 1.00 0.00 C ATOM 47 O CYS A 3 5.174 -5.231 -1.989 1.00 0.00 O ATOM 48 CB CYS A 3 3.023 -2.577 -2.610 1.00 0.00 C ATOM 49 SG CYS A 3 1.560 -3.256 -3.435 1.00 0.00 S ATOM 0 H CYS A 3 3.911 -5.228 -3.840 1.00 0.00 H new ATOM 0 HA CYS A 3 4.969 -2.564 -3.514 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.927 -2.689 -1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.104 -1.509 -2.814 1.00 0.00 H new ATOM 54 N TYR A 4 5.288 -3.273 -0.890 1.00 0.00 N ATOM 55 CA TYR A 4 5.942 -3.860 0.273 1.00 0.00 C ATOM 56 C TYR A 4 4.941 -4.098 1.392 1.00 0.00 C ATOM 57 O TYR A 4 4.641 -3.200 2.178 1.00 0.00 O ATOM 58 CB TYR A 4 7.055 -2.939 0.769 1.00 0.00 C ATOM 59 CG TYR A 4 8.272 -3.111 -0.104 1.00 0.00 C ATOM 60 CD1 TYR A 4 9.058 -4.262 0.013 1.00 0.00 C ATOM 61 CD2 TYR A 4 8.615 -2.121 -1.034 1.00 0.00 C ATOM 62 CE1 TYR A 4 10.187 -4.426 -0.797 1.00 0.00 C ATOM 63 CE2 TYR A 4 9.743 -2.284 -1.845 1.00 0.00 C ATOM 64 CZ TYR A 4 10.530 -3.437 -1.727 1.00 0.00 C ATOM 65 OH TYR A 4 11.643 -3.598 -2.527 1.00 0.00 O ATOM 0 H TYR A 4 5.117 -2.270 -0.822 1.00 0.00 H new ATOM 0 HA TYR A 4 6.369 -4.818 -0.024 1.00 0.00 H new ATOM 0 HB2 TYR A 4 6.721 -1.902 0.746 1.00 0.00 H new ATOM 0 HB3 TYR A 4 7.301 -3.172 1.805 1.00 0.00 H new ATOM 0 HD1 TYR A 4 8.793 -5.025 0.730 1.00 0.00 H new ATOM 0 HD2 TYR A 4 8.009 -1.232 -1.125 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.794 -5.315 -0.705 1.00 0.00 H new ATOM 0 HE2 TYR A 4 10.007 -1.521 -2.562 1.00 0.00 H new ATOM 0 HH TYR A 4 11.737 -2.821 -3.117 1.00 0.00 H new ATOM 75 N GLN A 5 4.427 -5.317 1.457 1.00 0.00 N ATOM 76 CA GLN A 5 3.455 -5.672 2.486 1.00 0.00 C ATOM 77 C GLN A 5 4.155 -6.242 3.716 1.00 0.00 C ATOM 78 O GLN A 5 3.838 -5.875 4.847 1.00 0.00 O ATOM 79 CB GLN A 5 2.463 -6.701 1.941 1.00 0.00 C ATOM 80 CG GLN A 5 1.388 -6.981 2.993 1.00 0.00 C ATOM 81 CD GLN A 5 0.152 -7.581 2.332 1.00 0.00 C ATOM 82 OE1 GLN A 5 -0.731 -6.849 1.885 1.00 0.00 O ATOM 83 NE2 GLN A 5 0.036 -8.878 2.244 1.00 0.00 N ATOM 0 H GLN A 5 4.663 -6.074 0.815 1.00 0.00 H new ATOM 0 HA GLN A 5 2.919 -4.768 2.773 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.003 -6.329 1.026 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.984 -7.623 1.684 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.776 -7.666 3.747 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.123 -6.058 3.508 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.769 -9.482 2.615 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.788 -9.288 1.804 1.00 0.00 H new ATOM 92 N HIS A 6 5.105 -7.142 3.487 1.00 0.00 N ATOM 93 CA HIS A 6 5.841 -7.760 4.585 1.00 0.00 C ATOM 94 C HIS A 6 7.342 -7.569 4.400 1.00 0.00 C ATOM 95 O HIS A 6 8.109 -8.531 4.454 1.00 0.00 O ATOM 96 CB HIS A 6 5.521 -9.254 4.647 1.00 0.00 C ATOM 97 CG HIS A 6 5.536 -9.714 6.079 1.00 0.00 C ATOM 98 ND1 HIS A 6 4.400 -9.689 6.874 1.00 0.00 N ATOM 99 CD2 HIS A 6 6.538 -10.214 6.872 1.00 0.00 C ATOM 100 CE1 HIS A 6 4.745 -10.162 8.086 1.00 0.00 C ATOM 101 NE2 HIS A 6 6.036 -10.497 8.139 1.00 0.00 N ATOM 0 H HIS A 6 5.383 -7.459 2.558 1.00 0.00 H new ATOM 0 HA HIS A 6 5.538 -7.281 5.516 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.544 -9.446 4.203 1.00 0.00 H new ATOM 0 HB3 HIS A 6 6.251 -9.817 4.066 1.00 0.00 H new ATOM 0 HD2 HIS A 6 7.561 -10.365 6.560 1.00 0.00 H new ATOM 0 HE1 HIS A 6 4.060 -10.259 8.915 1.00 0.00 H new ATOM 0 HE2 HIS A 6 6.545 -10.878 8.936 1.00 0.00 H new ATOM 109 N GLY A 7 7.758 -6.326 4.177 1.00 0.00 N ATOM 110 CA GLY A 7 9.173 -6.036 3.980 1.00 0.00 C ATOM 111 C GLY A 7 9.610 -6.469 2.588 1.00 0.00 C ATOM 112 O GLY A 7 10.442 -5.818 1.954 1.00 0.00 O ATOM 0 H GLY A 7 7.144 -5.513 4.129 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.355 -4.969 4.111 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.766 -6.555 4.733 1.00 0.00 H new ATOM 116 N LYS A 8 9.034 -7.568 2.116 1.00 0.00 N ATOM 117 CA LYS A 8 9.356 -8.082 0.791 1.00 0.00 C ATOM 118 C LYS A 8 8.423 -7.466 -0.245 1.00 0.00 C ATOM 119 O LYS A 8 7.515 -6.709 0.099 1.00 0.00 O ATOM 120 CB LYS A 8 9.213 -9.605 0.766 1.00 0.00 C ATOM 121 CG LYS A 8 9.339 -10.161 2.187 1.00 0.00 C ATOM 122 CD LYS A 8 9.878 -11.594 2.124 1.00 0.00 C ATOM 123 CE LYS A 8 9.342 -12.412 3.305 1.00 0.00 C ATOM 124 NZ LYS A 8 10.166 -12.139 4.515 1.00 0.00 N ATOM 0 H LYS A 8 8.345 -8.118 2.628 1.00 0.00 H new ATOM 0 HA LYS A 8 10.386 -7.817 0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.248 -9.882 0.342 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.980 -10.041 0.126 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.008 -9.534 2.777 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.368 -10.147 2.683 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.582 -12.061 1.184 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.968 -11.582 2.145 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.300 -12.154 3.496 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.369 -13.475 3.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.802 -12.694 5.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.154 -12.406 4.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.118 -11.126 4.746 1.00 0.00 H new ATOM 138 N VAL A 9 8.646 -7.791 -1.512 1.00 0.00 N ATOM 139 CA VAL A 9 7.809 -7.258 -2.579 1.00 0.00 C ATOM 140 C VAL A 9 6.707 -8.249 -2.940 1.00 0.00 C ATOM 141 O VAL A 9 6.966 -9.280 -3.561 1.00 0.00 O ATOM 142 CB VAL A 9 8.663 -6.961 -3.813 1.00 0.00 C ATOM 143 CG1 VAL A 9 7.832 -6.185 -4.836 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.877 -6.124 -3.402 1.00 0.00 C ATOM 0 H VAL A 9 9.391 -8.414 -1.824 1.00 0.00 H new ATOM 0 HA VAL A 9 7.348 -6.334 -2.229 1.00 0.00 H new ATOM 0 HB VAL A 9 8.999 -7.898 -4.256 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.441 -5.974 -5.715 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.967 -6.780 -5.129 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.495 -5.247 -4.395 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.487 -5.912 -4.280 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.540 -5.187 -2.959 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.470 -6.677 -2.674 1.00 0.00 H new ATOM 154 N VAL A 10 5.477 -7.930 -2.547 1.00 0.00 N ATOM 155 CA VAL A 10 4.344 -8.803 -2.835 1.00 0.00 C ATOM 156 C VAL A 10 3.591 -8.314 -4.068 1.00 0.00 C ATOM 157 O VAL A 10 3.484 -7.112 -4.305 1.00 0.00 O ATOM 158 CB VAL A 10 3.395 -8.844 -1.636 1.00 0.00 C ATOM 159 CG1 VAL A 10 4.069 -9.579 -0.477 1.00 0.00 C ATOM 160 CG2 VAL A 10 3.053 -7.415 -1.206 1.00 0.00 C ATOM 0 H VAL A 10 5.241 -7.081 -2.033 1.00 0.00 H new ATOM 0 HA VAL A 10 4.724 -9.806 -3.029 1.00 0.00 H new ATOM 0 HB VAL A 10 2.480 -9.367 -1.914 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.393 -9.608 0.378 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.311 -10.597 -0.783 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.984 -9.057 -0.198 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.377 -7.444 -0.352 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.967 -6.890 -0.928 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.571 -6.892 -2.032 1.00 0.00 H new ATOM 170 N THR A 11 3.073 -9.256 -4.851 1.00 0.00 N ATOM 171 CA THR A 11 2.337 -8.908 -6.061 1.00 0.00 C ATOM 172 C THR A 11 0.832 -8.962 -5.819 1.00 0.00 C ATOM 173 O THR A 11 0.137 -9.817 -6.367 1.00 0.00 O ATOM 174 CB THR A 11 2.703 -9.872 -7.192 1.00 0.00 C ATOM 175 OG1 THR A 11 4.038 -9.626 -7.610 1.00 0.00 O ATOM 176 CG2 THR A 11 1.750 -9.663 -8.369 1.00 0.00 C ATOM 0 H THR A 11 3.148 -10.257 -4.671 1.00 0.00 H new ATOM 0 HA THR A 11 2.610 -7.891 -6.342 1.00 0.00 H new ATOM 0 HB THR A 11 2.618 -10.899 -6.837 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.274 -10.244 -8.333 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.011 -10.350 -9.175 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.726 -9.854 -8.047 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.833 -8.637 -8.726 1.00 0.00 H new ATOM 184 N CYS A 12 0.332 -8.041 -5.002 1.00 0.00 N ATOM 185 CA CYS A 12 -1.095 -7.997 -4.708 1.00 0.00 C ATOM 186 C CYS A 12 -1.903 -8.157 -5.993 1.00 0.00 C ATOM 187 O CYS A 12 -1.719 -7.403 -6.949 1.00 0.00 O ATOM 188 CB CYS A 12 -1.444 -6.667 -4.039 1.00 0.00 C ATOM 189 SG CYS A 12 0.000 -6.057 -3.134 1.00 0.00 S ATOM 0 H CYS A 12 0.887 -7.323 -4.536 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.342 -8.816 -4.032 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.752 -5.939 -4.789 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.285 -6.799 -3.359 1.00 0.00 H new ATOM 194 N HIS A 13 -2.791 -9.146 -6.012 1.00 0.00 N ATOM 195 CA HIS A 13 -3.613 -9.398 -7.191 1.00 0.00 C ATOM 196 C HIS A 13 -4.935 -10.052 -6.800 1.00 0.00 C ATOM 197 O HIS A 13 -5.371 -9.958 -5.653 1.00 0.00 O ATOM 198 CB HIS A 13 -2.859 -10.307 -8.163 1.00 0.00 C ATOM 199 CG HIS A 13 -3.463 -10.190 -9.536 1.00 0.00 C ATOM 200 ND1 HIS A 13 -4.157 -11.085 -10.311 1.00 0.00 N flip ATOM 201 CD2 HIS A 13 -3.382 -9.025 -10.281 1.00 0.00 C flip ATOM 202 CE1 HIS A 13 -4.501 -10.488 -11.520 1.00 0.00 C flip ATOM 203 NE2 HIS A 13 -4.011 -9.247 -11.451 1.00 0.00 N flip ATOM 0 H HIS A 13 -2.959 -9.781 -5.232 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.826 -8.444 -7.672 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.805 -10.029 -8.193 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.906 -11.341 -7.821 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.902 -8.106 -9.979 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.047 -10.933 -12.339 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -4.102 -8.553 -12.193 1.00 0.00 H new ATOM 211 N ARG A 14 -5.569 -10.714 -7.764 1.00 0.00 N ATOM 212 CA ARG A 14 -6.842 -11.381 -7.513 1.00 0.00 C ATOM 213 C ARG A 14 -7.898 -10.372 -7.074 1.00 0.00 C ATOM 214 O ARG A 14 -9.062 -10.722 -6.876 1.00 0.00 O ATOM 215 CB ARG A 14 -6.669 -12.447 -6.428 1.00 0.00 C ATOM 216 CG ARG A 14 -5.274 -13.064 -6.540 1.00 0.00 C ATOM 217 CD ARG A 14 -5.237 -14.391 -5.778 1.00 0.00 C ATOM 218 NE ARG A 14 -4.158 -14.380 -4.797 1.00 0.00 N ATOM 219 CZ ARG A 14 -2.887 -14.484 -5.171 1.00 0.00 C ATOM 220 NH1 ARG A 14 -2.587 -14.594 -6.436 1.00 0.00 N ATOM 221 NH2 ARG A 14 -1.941 -14.475 -4.274 1.00 0.00 N ATOM 0 H ARG A 14 -5.225 -10.802 -8.720 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.171 -11.855 -8.438 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.804 -12.003 -5.442 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.430 -13.220 -6.537 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.021 -13.227 -7.587 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.529 -12.379 -6.135 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.191 -14.558 -5.278 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.095 -15.216 -6.476 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.383 -14.291 -3.806 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.328 -14.600 -7.137 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.612 -14.674 -6.724 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.176 -14.388 -3.285 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.965 -14.555 -4.561 1.00 0.00 H new ATOM 235 N ASP A 15 -7.483 -9.119 -6.927 1.00 0.00 N ATOM 236 CA ASP A 15 -8.398 -8.063 -6.510 1.00 0.00 C ATOM 237 C ASP A 15 -7.634 -6.766 -6.262 1.00 0.00 C ATOM 238 O ASP A 15 -7.988 -5.713 -6.794 1.00 0.00 O ATOM 239 CB ASP A 15 -9.135 -8.482 -5.236 1.00 0.00 C ATOM 240 CG ASP A 15 -10.633 -8.570 -5.502 1.00 0.00 C ATOM 241 OD1 ASP A 15 -10.998 -8.895 -6.621 1.00 0.00 O ATOM 242 OD2 ASP A 15 -11.394 -8.314 -4.584 1.00 0.00 O ATOM 0 H ASP A 15 -6.524 -8.811 -7.089 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.124 -7.897 -7.306 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.762 -9.446 -4.891 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.941 -7.762 -4.441 1.00 0.00 H new ATOM 247 N MET A 16 -6.582 -6.852 -5.456 1.00 0.00 N ATOM 248 CA MET A 16 -5.771 -5.685 -5.146 1.00 0.00 C ATOM 249 C MET A 16 -5.164 -5.105 -6.419 1.00 0.00 C ATOM 250 O MET A 16 -4.494 -5.808 -7.174 1.00 0.00 O ATOM 251 CB MET A 16 -4.655 -6.079 -4.182 1.00 0.00 C ATOM 252 CG MET A 16 -5.263 -6.573 -2.869 1.00 0.00 C ATOM 253 SD MET A 16 -4.360 -8.036 -2.300 1.00 0.00 S ATOM 254 CE MET A 16 -5.409 -8.412 -0.875 1.00 0.00 C ATOM 0 H MET A 16 -6.273 -7.715 -5.008 1.00 0.00 H new ATOM 0 HA MET A 16 -6.406 -4.929 -4.683 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.037 -6.860 -4.625 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.004 -5.225 -3.995 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.216 -5.787 -2.115 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.316 -6.815 -3.012 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.028 -9.297 -0.366 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.404 -7.567 -0.186 1.00 0.00 H new ATOM 0 HE3 MET A 16 -6.428 -8.599 -1.213 1.00 0.00 H new ATOM 264 N LYS A 17 -5.406 -3.821 -6.651 1.00 0.00 N ATOM 265 CA LYS A 17 -4.878 -3.161 -7.839 1.00 0.00 C ATOM 266 C LYS A 17 -4.119 -1.895 -7.460 1.00 0.00 C ATOM 267 O LYS A 17 -3.469 -1.275 -8.303 1.00 0.00 O ATOM 268 CB LYS A 17 -6.026 -2.803 -8.786 1.00 0.00 C ATOM 269 CG LYS A 17 -5.474 -2.547 -10.189 1.00 0.00 C ATOM 270 CD LYS A 17 -5.930 -3.663 -11.132 1.00 0.00 C ATOM 271 CE LYS A 17 -7.414 -3.481 -11.463 1.00 0.00 C ATOM 272 NZ LYS A 17 -7.565 -3.166 -12.912 1.00 0.00 N ATOM 0 H LYS A 17 -5.959 -3.221 -6.039 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.191 -3.846 -8.337 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.754 -3.614 -8.813 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.548 -1.918 -8.423 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.822 -1.582 -10.557 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.385 -2.504 -10.160 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.338 -3.644 -12.047 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.767 -4.635 -10.667 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.966 -4.388 -11.218 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.836 -2.678 -10.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.573 -3.042 -13.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.051 -2.289 -13.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.177 -3.946 -13.479 1.00 0.00 H new ATOM 286 N PHE A 18 -4.208 -1.508 -6.191 1.00 0.00 N ATOM 287 CA PHE A 18 -3.526 -0.307 -5.727 1.00 0.00 C ATOM 288 C PHE A 18 -2.810 -0.556 -4.405 1.00 0.00 C ATOM 289 O PHE A 18 -3.339 -1.225 -3.516 1.00 0.00 O ATOM 290 CB PHE A 18 -4.541 0.822 -5.543 1.00 0.00 C ATOM 291 CG PHE A 18 -5.248 1.087 -6.850 1.00 0.00 C ATOM 292 CD1 PHE A 18 -4.544 1.640 -7.926 1.00 0.00 C ATOM 293 CD2 PHE A 18 -6.607 0.779 -6.986 1.00 0.00 C ATOM 294 CE1 PHE A 18 -5.200 1.887 -9.139 1.00 0.00 C ATOM 295 CE2 PHE A 18 -7.262 1.025 -8.199 1.00 0.00 C ATOM 296 CZ PHE A 18 -6.559 1.579 -9.276 1.00 0.00 C ATOM 0 H PHE A 18 -4.739 -2.002 -5.474 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.785 -0.028 -6.476 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.265 0.551 -4.775 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.036 1.726 -5.201 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.495 1.876 -7.821 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.150 0.352 -6.156 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.657 2.315 -9.969 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.310 0.787 -8.304 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.065 1.769 -10.211 1.00 0.00 H new ATOM 306 N CYS A 19 -1.614 0.007 -4.273 1.00 0.00 N ATOM 307 CA CYS A 19 -0.845 -0.137 -3.045 1.00 0.00 C ATOM 308 C CYS A 19 -1.015 1.120 -2.201 1.00 0.00 C ATOM 309 O CYS A 19 -1.071 2.226 -2.737 1.00 0.00 O ATOM 310 CB CYS A 19 0.639 -0.355 -3.356 1.00 0.00 C ATOM 311 SG CYS A 19 0.823 -1.721 -4.533 1.00 0.00 S ATOM 0 H CYS A 19 -1.159 0.564 -4.997 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.211 -1.006 -2.498 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.071 0.556 -3.771 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.184 -0.577 -2.438 1.00 0.00 H new ATOM 316 N TYR A 20 -1.120 0.954 -0.889 1.00 0.00 N ATOM 317 CA TYR A 20 -1.309 2.106 -0.018 1.00 0.00 C ATOM 318 C TYR A 20 -0.285 2.138 1.110 1.00 0.00 C ATOM 319 O TYR A 20 0.318 1.121 1.453 1.00 0.00 O ATOM 320 CB TYR A 20 -2.719 2.078 0.576 1.00 0.00 C ATOM 321 CG TYR A 20 -2.738 1.178 1.787 1.00 0.00 C ATOM 322 CD1 TYR A 20 -2.333 1.670 3.033 1.00 0.00 C ATOM 323 CD2 TYR A 20 -3.160 -0.152 1.663 1.00 0.00 C ATOM 324 CE1 TYR A 20 -2.350 0.833 4.156 1.00 0.00 C ATOM 325 CE2 TYR A 20 -3.178 -0.989 2.785 1.00 0.00 C ATOM 326 CZ TYR A 20 -2.773 -0.496 4.031 1.00 0.00 C ATOM 327 OH TYR A 20 -2.790 -1.321 5.138 1.00 0.00 O ATOM 0 H TYR A 20 -1.079 0.053 -0.412 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.173 3.003 -0.622 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.028 3.086 0.854 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.431 1.720 -0.167 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.007 2.695 3.129 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.472 -0.532 0.701 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.037 1.212 5.118 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.504 -2.014 2.689 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.111 -2.210 4.879 1.00 0.00 H new ATOM 337 N HIS A 21 -0.108 3.323 1.688 1.00 0.00 N ATOM 338 CA HIS A 21 0.829 3.505 2.788 1.00 0.00 C ATOM 339 C HIS A 21 0.197 4.385 3.863 1.00 0.00 C ATOM 340 O HIS A 21 0.190 5.610 3.747 1.00 0.00 O ATOM 341 CB HIS A 21 2.113 4.162 2.278 1.00 0.00 C ATOM 342 CG HIS A 21 3.248 3.834 3.207 1.00 0.00 C ATOM 343 ND1 HIS A 21 3.131 3.940 4.584 1.00 0.00 N ATOM 344 CD2 HIS A 21 4.530 3.398 2.972 1.00 0.00 C ATOM 345 CE1 HIS A 21 4.310 3.575 5.120 1.00 0.00 C ATOM 346 NE2 HIS A 21 5.198 3.236 4.182 1.00 0.00 N ATOM 0 H HIS A 21 -0.603 4.171 1.411 1.00 0.00 H new ATOM 0 HA HIS A 21 1.070 2.531 3.213 1.00 0.00 H new ATOM 0 HB2 HIS A 21 2.339 3.810 1.272 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.981 5.242 2.215 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.954 3.210 1.997 1.00 0.00 H new ATOM 0 HE1 HIS A 21 4.514 3.558 6.181 1.00 0.00 H new ATOM 0 HE2 HIS A 21 6.159 2.925 4.322 1.00 0.00 H new ATOM 354 N ASN A 22 -0.341 3.755 4.902 1.00 0.00 N ATOM 355 CA ASN A 22 -0.981 4.502 5.977 1.00 0.00 C ATOM 356 C ASN A 22 0.051 4.974 6.994 1.00 0.00 C ATOM 357 O ASN A 22 0.610 4.175 7.745 1.00 0.00 O ATOM 358 CB ASN A 22 -2.028 3.630 6.673 1.00 0.00 C ATOM 359 CG ASN A 22 -2.321 4.178 8.067 1.00 0.00 C ATOM 360 OD1 ASN A 22 -1.428 4.236 8.912 1.00 0.00 O ATOM 361 ND2 ASN A 22 -3.527 4.585 8.358 1.00 0.00 N ATOM 0 H ASN A 22 -0.347 2.742 5.022 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.469 5.375 5.543 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.944 3.606 6.083 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.669 2.603 6.745 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.731 4.952 9.288 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.265 4.536 7.656 1.00 0.00 H new ATOM 368 N THR A 23 0.295 6.279 7.010 1.00 0.00 N ATOM 369 CA THR A 23 1.259 6.854 7.938 1.00 0.00 C ATOM 370 C THR A 23 0.548 7.726 8.966 1.00 0.00 C ATOM 371 O THR A 23 1.181 8.499 9.685 1.00 0.00 O ATOM 372 CB THR A 23 2.283 7.695 7.173 1.00 0.00 C ATOM 373 OG1 THR A 23 1.606 8.525 6.239 1.00 0.00 O ATOM 374 CG2 THR A 23 3.249 6.770 6.430 1.00 0.00 C ATOM 0 H THR A 23 -0.158 6.955 6.395 1.00 0.00 H new ATOM 0 HA THR A 23 1.772 6.042 8.454 1.00 0.00 H new ATOM 0 HB THR A 23 2.843 8.316 7.873 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.259 9.066 5.748 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.979 7.368 5.885 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.766 6.132 7.147 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.691 6.150 5.728 1.00 0.00 H new ATOM 382 N GLY A 24 -0.773 7.594 9.028 1.00 0.00 N ATOM 383 CA GLY A 24 -1.564 8.376 9.971 1.00 0.00 C ATOM 384 C GLY A 24 -0.816 8.562 11.286 1.00 0.00 C ATOM 385 O GLY A 24 -0.667 7.619 12.065 1.00 0.00 O ATOM 0 H GLY A 24 -1.315 6.959 8.442 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.795 9.350 9.539 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.515 7.876 10.156 1.00 0.00 H new ATOM 389 N MET A 25 -0.349 9.784 11.527 1.00 0.00 N ATOM 390 CA MET A 25 0.384 10.091 12.751 1.00 0.00 C ATOM 391 C MET A 25 -0.008 9.130 13.871 1.00 0.00 C ATOM 392 O MET A 25 -0.971 9.369 14.598 1.00 0.00 O ATOM 393 CB MET A 25 0.087 11.527 13.187 1.00 0.00 C ATOM 394 CG MET A 25 -1.424 11.765 13.173 1.00 0.00 C ATOM 395 SD MET A 25 -2.037 11.861 14.873 1.00 0.00 S ATOM 396 CE MET A 25 -3.767 12.204 14.473 1.00 0.00 C ATOM 0 H MET A 25 -0.465 10.575 10.893 1.00 0.00 H new ATOM 0 HA MET A 25 1.450 9.980 12.550 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.484 11.704 14.187 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.582 12.231 12.518 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.652 12.688 12.640 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.925 10.957 12.640 1.00 0.00 H new ATOM 0 HE1 MET A 25 -4.341 12.303 15.394 1.00 0.00 H new ATOM 0 HE2 MET A 25 -3.832 13.131 13.904 1.00 0.00 H new ATOM 0 HE3 MET A 25 -4.173 11.385 13.879 1.00 0.00 H new ATOM 406 N PRO A 26 0.720 8.055 14.018 1.00 0.00 N ATOM 407 CA PRO A 26 0.444 7.035 15.071 1.00 0.00 C ATOM 408 C PRO A 26 0.282 7.669 16.450 1.00 0.00 C ATOM 409 O PRO A 26 0.166 8.889 16.573 1.00 0.00 O ATOM 410 CB PRO A 26 1.672 6.121 15.027 1.00 0.00 C ATOM 411 CG PRO A 26 2.237 6.278 13.653 1.00 0.00 C ATOM 412 CD PRO A 26 1.885 7.694 13.195 1.00 0.00 C ATOM 0 HA PRO A 26 -0.490 6.502 14.892 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.401 6.406 15.786 1.00 0.00 H new ATOM 0 HB3 PRO A 26 1.397 5.084 15.222 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.317 6.130 13.659 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.817 5.536 12.974 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.715 8.383 13.354 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.647 7.722 12.132 1.00 0.00 H new ATOM 420 N PHE A 27 0.274 6.834 17.483 1.00 0.00 N ATOM 421 CA PHE A 27 0.126 7.325 18.848 1.00 0.00 C ATOM 422 C PHE A 27 1.388 7.050 19.658 1.00 0.00 C ATOM 423 O PHE A 27 1.328 6.850 20.871 1.00 0.00 O ATOM 424 CB PHE A 27 -1.071 6.649 19.520 1.00 0.00 C ATOM 425 CG PHE A 27 -1.835 7.667 20.331 1.00 0.00 C ATOM 426 CD1 PHE A 27 -1.354 8.068 21.582 1.00 0.00 C ATOM 427 CD2 PHE A 27 -3.027 8.209 19.833 1.00 0.00 C ATOM 428 CE1 PHE A 27 -2.063 9.011 22.336 1.00 0.00 C ATOM 429 CE2 PHE A 27 -3.735 9.152 20.587 1.00 0.00 C ATOM 430 CZ PHE A 27 -3.253 9.553 21.839 1.00 0.00 C ATOM 0 H PHE A 27 0.367 5.821 17.403 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.039 8.402 18.809 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -1.722 6.206 18.766 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -0.730 5.838 20.163 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -0.435 7.650 21.966 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.399 7.899 18.868 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.691 9.320 23.302 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.654 9.571 20.203 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.800 10.280 22.421 1.00 0.00 H new ATOM 440 N ARG A 28 2.531 7.043 18.980 1.00 0.00 N ATOM 441 CA ARG A 28 3.803 6.792 19.648 1.00 0.00 C ATOM 442 C ARG A 28 3.705 5.562 20.544 1.00 0.00 C ATOM 443 O ARG A 28 3.015 5.578 21.564 1.00 0.00 O ATOM 444 CB ARG A 28 4.198 8.007 20.489 1.00 0.00 C ATOM 445 CG ARG A 28 5.258 8.821 19.745 1.00 0.00 C ATOM 446 CD ARG A 28 4.713 9.244 18.381 1.00 0.00 C ATOM 447 NE ARG A 28 5.276 8.405 17.329 1.00 0.00 N ATOM 448 CZ ARG A 28 6.502 8.616 16.861 1.00 0.00 C ATOM 449 NH1 ARG A 28 7.226 9.588 17.344 1.00 0.00 N ATOM 450 NH2 ARG A 28 6.981 7.852 15.918 1.00 0.00 N ATOM 0 H ARG A 28 2.603 7.207 17.976 1.00 0.00 H new ATOM 0 HA ARG A 28 4.563 6.613 18.887 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.323 8.625 20.687 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.585 7.683 21.455 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.531 9.701 20.328 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.164 8.228 19.618 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.626 9.165 18.376 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.958 10.289 18.192 1.00 0.00 H new ATOM 0 HE ARG A 28 4.718 7.642 16.945 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.851 10.186 18.081 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.167 9.750 16.985 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.415 7.093 15.540 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.922 8.014 15.559 1.00 0.00 H new ATOM 464 N ASN A 29 4.400 4.498 20.159 1.00 0.00 N ATOM 465 CA ASN A 29 4.384 3.265 20.939 1.00 0.00 C ATOM 466 C ASN A 29 5.479 2.318 20.462 1.00 0.00 C ATOM 467 O ASN A 29 6.303 1.857 21.254 1.00 0.00 O ATOM 468 CB ASN A 29 3.022 2.581 20.806 1.00 0.00 C ATOM 469 CG ASN A 29 2.218 2.772 22.086 1.00 0.00 C ATOM 470 OD1 ASN A 29 1.302 3.594 22.128 1.00 0.00 O ATOM 471 ND2 ASN A 29 2.507 2.060 23.141 1.00 0.00 N ATOM 0 H ASN A 29 4.977 4.463 19.319 1.00 0.00 H new ATOM 0 HA ASN A 29 4.564 3.515 21.985 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.477 2.998 19.959 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.157 1.518 20.606 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.974 2.184 24.002 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.266 1.380 23.105 1.00 0.00 H new ATOM 478 N LEU A 30 5.483 2.032 19.165 1.00 0.00 N ATOM 479 CA LEU A 30 6.484 1.137 18.594 1.00 0.00 C ATOM 480 C LEU A 30 6.714 1.462 17.120 1.00 0.00 C ATOM 481 O LEU A 30 7.659 0.965 16.506 1.00 0.00 O ATOM 482 CB LEU A 30 6.029 -0.317 18.737 1.00 0.00 C ATOM 483 CG LEU A 30 7.171 -1.255 18.338 1.00 0.00 C ATOM 484 CD1 LEU A 30 8.406 -0.955 19.189 1.00 0.00 C ATOM 485 CD2 LEU A 30 6.741 -2.705 18.565 1.00 0.00 C ATOM 0 H LEU A 30 4.811 2.403 18.493 1.00 0.00 H new ATOM 0 HA LEU A 30 7.420 1.276 19.134 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.726 -0.514 19.765 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.158 -0.500 18.107 1.00 0.00 H new ATOM 0 HG LEU A 30 7.411 -1.103 17.286 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.217 -1.625 18.902 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.715 0.078 19.030 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.167 -1.104 20.242 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.553 -3.374 18.281 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.500 -2.853 19.618 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.862 -2.923 17.958 1.00 0.00 H new ATOM 497 N LYS A 31 5.847 2.300 16.561 1.00 0.00 N ATOM 498 CA LYS A 31 5.969 2.686 15.159 1.00 0.00 C ATOM 499 C LYS A 31 5.570 1.531 14.245 1.00 0.00 C ATOM 500 O LYS A 31 6.369 1.066 13.433 1.00 0.00 O ATOM 501 CB LYS A 31 7.409 3.105 14.856 1.00 0.00 C ATOM 502 CG LYS A 31 7.404 4.269 13.864 1.00 0.00 C ATOM 503 CD LYS A 31 8.840 4.732 13.610 1.00 0.00 C ATOM 504 CE LYS A 31 8.895 5.555 12.322 1.00 0.00 C ATOM 505 NZ LYS A 31 7.531 6.060 11.996 1.00 0.00 N ATOM 0 H LYS A 31 5.059 2.722 17.052 1.00 0.00 H new ATOM 0 HA LYS A 31 5.299 3.526 14.975 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.914 3.399 15.776 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.964 2.263 14.442 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.940 3.960 12.928 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.810 5.093 14.258 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.194 5.329 14.450 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.502 3.870 13.531 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.585 6.390 12.441 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.273 4.943 11.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.601 6.814 11.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.953 5.281 11.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.086 6.438 12.857 1.00 0.00 H new ATOM 519 N LEU A 32 4.328 1.077 14.381 1.00 0.00 N ATOM 520 CA LEU A 32 3.833 -0.022 13.559 1.00 0.00 C ATOM 521 C LEU A 32 3.516 0.470 12.151 1.00 0.00 C ATOM 522 O LEU A 32 2.631 1.303 11.956 1.00 0.00 O ATOM 523 CB LEU A 32 2.577 -0.625 14.191 1.00 0.00 C ATOM 524 CG LEU A 32 2.680 -0.536 15.716 1.00 0.00 C ATOM 525 CD1 LEU A 32 1.955 0.717 16.210 1.00 0.00 C ATOM 526 CD2 LEU A 32 2.037 -1.777 16.341 1.00 0.00 C ATOM 0 H LEU A 32 3.651 1.449 15.047 1.00 0.00 H new ATOM 0 HA LEU A 32 4.607 -0.787 13.499 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.691 -0.093 13.844 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.465 -1.665 13.883 1.00 0.00 H new ATOM 0 HG LEU A 32 3.730 -0.482 16.005 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.031 0.777 17.296 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.412 1.601 15.765 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.905 0.667 15.922 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.109 -1.716 17.427 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.988 -1.829 16.049 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.556 -2.670 15.992 1.00 0.00 H new ATOM 538 N ILE A 33 4.248 -0.051 11.170 1.00 0.00 N ATOM 539 CA ILE A 33 4.040 0.344 9.782 1.00 0.00 C ATOM 540 C ILE A 33 2.715 -0.204 9.260 1.00 0.00 C ATOM 541 O ILE A 33 2.403 -1.381 9.446 1.00 0.00 O ATOM 542 CB ILE A 33 5.194 -0.172 8.916 1.00 0.00 C ATOM 543 CG1 ILE A 33 6.334 0.851 8.926 1.00 0.00 C ATOM 544 CG2 ILE A 33 4.712 -0.387 7.479 1.00 0.00 C ATOM 545 CD1 ILE A 33 5.933 2.090 8.119 1.00 0.00 C ATOM 0 H ILE A 33 4.985 -0.742 11.310 1.00 0.00 H new ATOM 0 HA ILE A 33 4.009 1.432 9.732 1.00 0.00 H new ATOM 0 HB ILE A 33 5.549 -1.120 9.319 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.570 1.135 9.952 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.235 0.407 8.503 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.538 -0.754 6.869 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.903 -1.118 7.472 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.351 0.557 7.071 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.749 2.812 8.131 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.720 1.801 7.090 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.044 2.540 8.561 1.00 0.00 H new ATOM 557 N LEU A 34 1.940 0.656 8.609 1.00 0.00 N ATOM 558 CA LEU A 34 0.651 0.250 8.065 1.00 0.00 C ATOM 559 C LEU A 34 0.658 0.360 6.545 1.00 0.00 C ATOM 560 O LEU A 34 0.113 1.307 5.977 1.00 0.00 O ATOM 561 CB LEU A 34 -0.456 1.132 8.643 1.00 0.00 C ATOM 562 CG LEU A 34 -0.639 0.813 10.129 1.00 0.00 C ATOM 563 CD1 LEU A 34 -0.612 2.112 10.936 1.00 0.00 C ATOM 564 CD2 LEU A 34 -1.983 0.111 10.337 1.00 0.00 C ATOM 0 H LEU A 34 2.181 1.634 8.446 1.00 0.00 H new ATOM 0 HA LEU A 34 0.466 -0.788 8.340 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.202 2.184 8.515 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.389 0.962 8.106 1.00 0.00 H new ATOM 0 HG LEU A 34 0.168 0.161 10.463 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.742 1.886 11.994 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.345 2.613 10.787 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.419 2.764 10.602 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.115 -0.117 11.395 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.790 0.763 10.003 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.003 -0.814 9.761 1.00 0.00 H new ATOM 576 N GLN A 35 1.286 -0.612 5.893 1.00 0.00 N ATOM 577 CA GLN A 35 1.366 -0.616 4.437 1.00 0.00 C ATOM 578 C GLN A 35 0.831 -1.929 3.874 1.00 0.00 C ATOM 579 O GLN A 35 1.223 -3.010 4.312 1.00 0.00 O ATOM 580 CB GLN A 35 2.819 -0.421 3.998 1.00 0.00 C ATOM 581 CG GLN A 35 2.913 -0.524 2.475 1.00 0.00 C ATOM 582 CD GLN A 35 4.371 -0.434 2.041 1.00 0.00 C ATOM 583 OE1 GLN A 35 4.713 -0.827 0.925 1.00 0.00 O ATOM 584 NE2 GLN A 35 5.255 0.065 2.861 1.00 0.00 N ATOM 0 H GLN A 35 1.744 -1.403 6.346 1.00 0.00 H new ATOM 0 HA GLN A 35 0.757 0.202 4.053 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.182 0.552 4.330 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.454 -1.174 4.463 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.481 -1.466 2.138 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.336 0.276 2.011 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.968 0.389 3.784 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.233 0.131 2.578 1.00 0.00 H new ATOM 593 N GLY A 36 -0.065 -1.824 2.898 1.00 0.00 N ATOM 594 CA GLY A 36 -0.649 -3.007 2.278 1.00 0.00 C ATOM 595 C GLY A 36 -1.340 -2.643 0.969 1.00 0.00 C ATOM 596 O GLY A 36 -1.318 -1.488 0.547 1.00 0.00 O ATOM 0 H GLY A 36 -0.401 -0.937 2.521 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.129 -3.747 2.091 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.367 -3.464 2.959 1.00 0.00 H new ATOM 600 N CYS A 37 -1.955 -3.634 0.331 1.00 0.00 N ATOM 601 CA CYS A 37 -2.648 -3.396 -0.929 1.00 0.00 C ATOM 602 C CYS A 37 -4.156 -3.394 -0.724 1.00 0.00 C ATOM 603 O CYS A 37 -4.657 -3.866 0.298 1.00 0.00 O ATOM 604 CB CYS A 37 -2.279 -4.474 -1.947 1.00 0.00 C ATOM 605 SG CYS A 37 -0.768 -5.315 -1.419 1.00 0.00 S ATOM 0 H CYS A 37 -1.988 -4.598 0.661 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.340 -2.420 -1.304 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.093 -5.193 -2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.133 -4.026 -2.930 1.00 0.00 H new ATOM 610 N SER A 38 -4.874 -2.861 -1.704 1.00 0.00 N ATOM 611 CA SER A 38 -6.328 -2.801 -1.627 1.00 0.00 C ATOM 612 C SER A 38 -6.927 -2.511 -2.999 1.00 0.00 C ATOM 613 O SER A 38 -6.391 -1.708 -3.763 1.00 0.00 O ATOM 614 CB SER A 38 -6.753 -1.714 -0.641 1.00 0.00 C ATOM 615 OG SER A 38 -7.992 -2.077 -0.045 1.00 0.00 O ATOM 0 H SER A 38 -4.477 -2.466 -2.556 1.00 0.00 H new ATOM 0 HA SER A 38 -6.695 -3.768 -1.282 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.991 -1.586 0.127 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.850 -0.758 -1.156 1.00 0.00 H new ATOM 0 HG SER A 38 -8.266 -1.382 0.589 1.00 0.00 H new ATOM 621 N SER A 39 -8.042 -3.168 -3.304 1.00 0.00 N ATOM 622 CA SER A 39 -8.706 -2.969 -4.586 1.00 0.00 C ATOM 623 C SER A 39 -9.309 -1.572 -4.663 1.00 0.00 C ATOM 624 O SER A 39 -9.261 -0.919 -5.706 1.00 0.00 O ATOM 625 CB SER A 39 -9.809 -4.013 -4.771 1.00 0.00 C ATOM 626 OG SER A 39 -9.617 -5.068 -3.838 1.00 0.00 O ATOM 0 H SER A 39 -8.501 -3.837 -2.686 1.00 0.00 H new ATOM 0 HA SER A 39 -7.966 -3.079 -5.379 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.787 -3.555 -4.624 1.00 0.00 H new ATOM 0 HB3 SER A 39 -9.789 -4.404 -5.788 1.00 0.00 H new ATOM 0 HG SER A 39 -10.323 -5.738 -3.952 1.00 0.00 H new ATOM 632 N SER A 40 -9.875 -1.116 -3.549 1.00 0.00 N ATOM 633 CA SER A 40 -10.485 0.207 -3.499 1.00 0.00 C ATOM 634 C SER A 40 -9.903 1.022 -2.349 1.00 0.00 C ATOM 635 O SER A 40 -10.491 1.098 -1.270 1.00 0.00 O ATOM 636 CB SER A 40 -11.996 0.078 -3.316 1.00 0.00 C ATOM 637 OG SER A 40 -12.638 1.192 -3.918 1.00 0.00 O ATOM 0 H SER A 40 -9.923 -1.640 -2.675 1.00 0.00 H new ATOM 0 HA SER A 40 -10.274 0.719 -4.438 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.351 -0.849 -3.767 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.243 0.031 -2.255 1.00 0.00 H new ATOM 0 HG SER A 40 -13.608 1.112 -3.804 1.00 0.00 H new ATOM 643 N CYS A 41 -8.747 1.632 -2.585 1.00 0.00 N ATOM 644 CA CYS A 41 -8.100 2.441 -1.560 1.00 0.00 C ATOM 645 C CYS A 41 -8.727 3.831 -1.505 1.00 0.00 C ATOM 646 O CYS A 41 -9.323 4.292 -2.477 1.00 0.00 O ATOM 647 CB CYS A 41 -6.604 2.561 -1.858 1.00 0.00 C ATOM 648 SG CYS A 41 -5.802 3.530 -0.554 1.00 0.00 S ATOM 0 H CYS A 41 -8.242 1.582 -3.470 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.238 1.955 -0.594 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.154 1.570 -1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.453 3.039 -2.826 1.00 0.00 H new ATOM 653 N SER A 42 -8.593 4.492 -0.359 1.00 0.00 N ATOM 654 CA SER A 42 -9.156 5.827 -0.189 1.00 0.00 C ATOM 655 C SER A 42 -8.047 6.860 -0.012 1.00 0.00 C ATOM 656 O SER A 42 -7.694 7.220 1.110 1.00 0.00 O ATOM 657 CB SER A 42 -10.079 5.851 1.031 1.00 0.00 C ATOM 658 OG SER A 42 -11.430 5.914 0.594 1.00 0.00 O ATOM 0 H SER A 42 -8.104 4.129 0.459 1.00 0.00 H new ATOM 0 HA SER A 42 -9.728 6.077 -1.083 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.922 4.960 1.638 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.847 6.710 1.660 1.00 0.00 H new ATOM 0 HG SER A 42 -12.025 5.928 1.372 1.00 0.00 H new ATOM 664 N GLU A 43 -7.502 7.333 -1.129 1.00 0.00 N ATOM 665 CA GLU A 43 -6.433 8.324 -1.086 1.00 0.00 C ATOM 666 C GLU A 43 -6.678 9.335 0.029 1.00 0.00 C ATOM 667 O GLU A 43 -7.754 9.925 0.118 1.00 0.00 O ATOM 668 CB GLU A 43 -6.347 9.055 -2.426 1.00 0.00 C ATOM 669 CG GLU A 43 -4.899 9.468 -2.689 1.00 0.00 C ATOM 670 CD GLU A 43 -4.454 10.497 -1.656 1.00 0.00 C ATOM 671 OE1 GLU A 43 -5.240 11.377 -1.347 1.00 0.00 O ATOM 672 OE2 GLU A 43 -3.332 10.389 -1.187 1.00 0.00 O ATOM 0 H GLU A 43 -7.781 7.048 -2.068 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.494 7.806 -0.890 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.704 8.409 -3.228 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.991 9.934 -2.415 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.249 8.594 -2.647 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.808 9.885 -3.692 1.00 0.00 H new ATOM 679 N THR A 44 -5.671 9.531 0.875 1.00 0.00 N ATOM 680 CA THR A 44 -5.785 10.476 1.982 1.00 0.00 C ATOM 681 C THR A 44 -4.402 10.868 2.494 1.00 0.00 C ATOM 682 O THR A 44 -3.476 10.057 2.490 1.00 0.00 O ATOM 683 CB THR A 44 -6.593 9.849 3.121 1.00 0.00 C ATOM 684 OG1 THR A 44 -6.660 8.442 2.929 1.00 0.00 O ATOM 685 CG2 THR A 44 -8.007 10.433 3.132 1.00 0.00 C ATOM 0 H THR A 44 -4.772 9.052 0.817 1.00 0.00 H new ATOM 0 HA THR A 44 -6.295 11.370 1.623 1.00 0.00 H new ATOM 0 HB THR A 44 -6.109 10.066 4.073 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.388 8.231 2.308 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.580 9.985 3.944 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.954 11.512 3.278 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.496 10.219 2.182 1.00 0.00 H new ATOM 693 N GLU A 45 -4.267 12.115 2.937 1.00 0.00 N ATOM 694 CA GLU A 45 -2.989 12.595 3.453 1.00 0.00 C ATOM 695 C GLU A 45 -2.345 11.531 4.336 1.00 0.00 C ATOM 696 O GLU A 45 -1.139 11.294 4.263 1.00 0.00 O ATOM 697 CB GLU A 45 -3.196 13.880 4.257 1.00 0.00 C ATOM 698 CG GLU A 45 -1.990 14.801 4.067 1.00 0.00 C ATOM 699 CD GLU A 45 -1.997 15.895 5.129 1.00 0.00 C ATOM 700 OE1 GLU A 45 -2.470 15.629 6.222 1.00 0.00 O ATOM 701 OE2 GLU A 45 -1.530 16.983 4.835 1.00 0.00 O ATOM 0 H GLU A 45 -5.018 12.805 2.949 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.329 12.804 2.611 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.106 14.383 3.930 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.324 13.644 5.313 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.067 14.224 4.133 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.016 15.247 3.073 1.00 0.00 H new ATOM 708 N ASN A 46 -3.162 10.892 5.165 1.00 0.00 N ATOM 709 CA ASN A 46 -2.672 9.848 6.056 1.00 0.00 C ATOM 710 C ASN A 46 -2.562 8.526 5.304 1.00 0.00 C ATOM 711 O ASN A 46 -1.537 7.848 5.367 1.00 0.00 O ATOM 712 CB ASN A 46 -3.628 9.690 7.241 1.00 0.00 C ATOM 713 CG ASN A 46 -3.531 8.279 7.810 1.00 0.00 C ATOM 714 OD1 ASN A 46 -2.537 7.587 7.591 1.00 0.00 O ATOM 715 ND2 ASN A 46 -4.512 7.809 8.532 1.00 0.00 N ATOM 0 H ASN A 46 -4.162 11.077 5.239 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.685 10.130 6.423 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -3.385 10.419 8.014 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -4.651 9.892 6.922 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.456 6.866 8.916 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -5.334 8.385 8.712 1.00 0.00 H new ATOM 722 N ASN A 47 -3.623 8.172 4.588 1.00 0.00 N ATOM 723 CA ASN A 47 -3.638 6.933 3.820 1.00 0.00 C ATOM 724 C ASN A 47 -3.554 7.240 2.327 1.00 0.00 C ATOM 725 O ASN A 47 -4.534 7.662 1.714 1.00 0.00 O ATOM 726 CB ASN A 47 -4.918 6.145 4.127 1.00 0.00 C ATOM 727 CG ASN A 47 -5.409 5.416 2.879 1.00 0.00 C ATOM 728 OD1 ASN A 47 -6.390 5.832 2.262 1.00 0.00 O ATOM 729 ND2 ASN A 47 -4.782 4.347 2.470 1.00 0.00 N ATOM 0 H ASN A 47 -4.480 8.722 4.523 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.775 6.330 4.102 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -4.727 5.426 4.924 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.692 6.823 4.488 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.104 3.854 1.637 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -3.970 4.005 2.983 1.00 0.00 H new ATOM 736 N LYS A 48 -2.376 7.029 1.750 1.00 0.00 N ATOM 737 CA LYS A 48 -2.177 7.288 0.328 1.00 0.00 C ATOM 738 C LYS A 48 -2.288 5.998 -0.473 1.00 0.00 C ATOM 739 O LYS A 48 -2.082 4.909 0.060 1.00 0.00 O ATOM 740 CB LYS A 48 -0.805 7.919 0.103 1.00 0.00 C ATOM 741 CG LYS A 48 -0.805 9.339 0.669 1.00 0.00 C ATOM 742 CD LYS A 48 0.583 9.959 0.502 1.00 0.00 C ATOM 743 CE LYS A 48 0.912 10.091 -0.985 1.00 0.00 C ATOM 744 NZ LYS A 48 1.507 11.433 -1.244 1.00 0.00 N ATOM 0 H LYS A 48 -1.551 6.682 2.239 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.952 7.976 -0.011 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.033 7.322 0.588 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.571 7.939 -0.961 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.550 9.946 0.154 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.082 9.321 1.723 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.614 10.938 0.980 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.331 9.339 0.996 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.609 9.308 -1.285 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.009 9.960 -1.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.731 11.524 -2.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.828 12.172 -0.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.378 11.540 -0.685 1.00 0.00 H new ATOM 758 N CYS A 49 -2.615 6.128 -1.755 1.00 0.00 N ATOM 759 CA CYS A 49 -2.751 4.958 -2.614 1.00 0.00 C ATOM 760 C CYS A 49 -2.029 5.167 -3.942 1.00 0.00 C ATOM 761 O CYS A 49 -2.343 6.091 -4.693 1.00 0.00 O ATOM 762 CB CYS A 49 -4.229 4.669 -2.879 1.00 0.00 C ATOM 763 SG CYS A 49 -5.220 5.232 -1.472 1.00 0.00 S ATOM 0 H CYS A 49 -2.789 7.021 -2.217 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.299 4.110 -2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.551 5.175 -3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.378 3.601 -3.038 1.00 0.00 H new ATOM 768 N CYS A 50 -1.070 4.293 -4.227 1.00 0.00 N ATOM 769 CA CYS A 50 -0.316 4.377 -5.473 1.00 0.00 C ATOM 770 C CYS A 50 -0.620 3.168 -6.348 1.00 0.00 C ATOM 771 O CYS A 50 -0.918 2.085 -5.844 1.00 0.00 O ATOM 772 CB CYS A 50 1.184 4.440 -5.183 1.00 0.00 C ATOM 773 SG CYS A 50 1.734 2.868 -4.478 1.00 0.00 S ATOM 0 H CYS A 50 -0.797 3.523 -3.617 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.612 5.285 -5.999 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.733 4.650 -6.101 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.397 5.255 -4.491 1.00 0.00 H new ATOM 778 N SER A 51 -0.552 3.358 -7.658 1.00 0.00 N ATOM 779 CA SER A 51 -0.832 2.272 -8.589 1.00 0.00 C ATOM 780 C SER A 51 0.431 1.853 -9.332 1.00 0.00 C ATOM 781 O SER A 51 0.377 1.474 -10.502 1.00 0.00 O ATOM 782 CB SER A 51 -1.895 2.709 -9.594 1.00 0.00 C ATOM 783 OG SER A 51 -2.774 3.638 -8.973 1.00 0.00 O ATOM 0 H SER A 51 -0.308 4.245 -8.098 1.00 0.00 H new ATOM 0 HA SER A 51 -1.198 1.419 -8.017 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.423 3.163 -10.465 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.454 1.843 -9.949 1.00 0.00 H new ATOM 0 HG SER A 51 -3.677 3.259 -8.935 1.00 0.00 H new ATOM 789 N THR A 52 1.565 1.919 -8.647 1.00 0.00 N ATOM 790 CA THR A 52 2.832 1.537 -9.255 1.00 0.00 C ATOM 791 C THR A 52 3.518 0.462 -8.418 1.00 0.00 C ATOM 792 O THR A 52 2.858 -0.298 -7.709 1.00 0.00 O ATOM 793 CB THR A 52 3.745 2.760 -9.370 1.00 0.00 C ATOM 794 OG1 THR A 52 2.953 3.939 -9.394 1.00 0.00 O ATOM 795 CG2 THR A 52 4.565 2.667 -10.658 1.00 0.00 C ATOM 0 H THR A 52 1.634 2.231 -7.678 1.00 0.00 H new ATOM 0 HA THR A 52 2.635 1.139 -10.250 1.00 0.00 H new ATOM 0 HB THR A 52 4.420 2.793 -8.514 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.536 4.723 -9.466 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.215 3.538 -10.739 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.172 1.762 -10.638 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.893 2.634 -11.516 1.00 0.00 H new ATOM 803 N ASP A 53 4.842 0.404 -8.504 1.00 0.00 N ATOM 804 CA ASP A 53 5.602 -0.582 -7.747 1.00 0.00 C ATOM 805 C ASP A 53 6.405 0.098 -6.643 1.00 0.00 C ATOM 806 O ASP A 53 6.851 1.234 -6.797 1.00 0.00 O ATOM 807 CB ASP A 53 6.547 -1.340 -8.680 1.00 0.00 C ATOM 808 CG ASP A 53 5.831 -1.679 -9.983 1.00 0.00 C ATOM 809 OD1 ASP A 53 5.748 -0.809 -10.834 1.00 0.00 O ATOM 810 OD2 ASP A 53 5.374 -2.803 -10.110 1.00 0.00 O ATOM 0 H ASP A 53 5.407 1.023 -9.085 1.00 0.00 H new ATOM 0 HA ASP A 53 4.904 -1.285 -7.292 1.00 0.00 H new ATOM 0 HB2 ASP A 53 7.430 -0.735 -8.887 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.893 -2.254 -8.197 1.00 0.00 H new ATOM 815 N ARG A 54 6.582 -0.603 -5.528 1.00 0.00 N ATOM 816 CA ARG A 54 7.331 -0.053 -4.405 1.00 0.00 C ATOM 817 C ARG A 54 7.056 1.440 -4.257 1.00 0.00 C ATOM 818 O ARG A 54 7.912 2.197 -3.799 1.00 0.00 O ATOM 819 CB ARG A 54 8.830 -0.280 -4.615 1.00 0.00 C ATOM 820 CG ARG A 54 9.258 0.326 -5.952 1.00 0.00 C ATOM 821 CD ARG A 54 10.784 0.295 -6.060 1.00 0.00 C ATOM 822 NE ARG A 54 11.224 1.033 -7.239 1.00 0.00 N ATOM 823 CZ ARG A 54 11.148 0.497 -8.453 1.00 0.00 C ATOM 824 NH1 ARG A 54 10.669 -0.708 -8.606 1.00 0.00 N ATOM 825 NH2 ARG A 54 11.552 1.174 -9.492 1.00 0.00 N ATOM 0 H ARG A 54 6.220 -1.545 -5.379 1.00 0.00 H new ATOM 0 HA ARG A 54 7.011 -0.561 -3.496 1.00 0.00 H new ATOM 0 HB2 ARG A 54 9.394 0.175 -3.801 1.00 0.00 H new ATOM 0 HB3 ARG A 54 9.052 -1.347 -4.600 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.813 -0.232 -6.776 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.898 1.352 -6.031 1.00 0.00 H new ATOM 0 HD2 ARG A 54 11.228 0.730 -5.164 1.00 0.00 H new ATOM 0 HD3 ARG A 54 11.130 -0.737 -6.119 1.00 0.00 H new ATOM 0 HE ARG A 54 11.596 1.976 -7.130 1.00 0.00 H new ATOM 0 HH11 ARG A 54 10.353 -1.238 -7.794 1.00 0.00 H new ATOM 0 HH12 ARG A 54 10.611 -1.119 -9.538 1.00 0.00 H new ATOM 0 HH21 ARG A 54 11.927 2.115 -9.373 1.00 0.00 H new ATOM 0 HH22 ARG A 54 11.493 0.762 -10.423 1.00 0.00 H new ATOM 839 N CYS A 55 5.855 1.856 -4.649 1.00 0.00 N ATOM 840 CA CYS A 55 5.474 3.261 -4.558 1.00 0.00 C ATOM 841 C CYS A 55 4.896 3.573 -3.182 1.00 0.00 C ATOM 842 O CYS A 55 4.693 4.736 -2.832 1.00 0.00 O ATOM 843 CB CYS A 55 4.437 3.591 -5.631 1.00 0.00 C ATOM 844 SG CYS A 55 3.213 2.261 -5.716 1.00 0.00 S ATOM 0 H CYS A 55 5.133 1.244 -5.030 1.00 0.00 H new ATOM 0 HA CYS A 55 6.366 3.869 -4.712 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.947 4.537 -5.400 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.925 3.713 -6.598 1.00 0.00 H new ATOM 849 N ASN A 56 4.630 2.528 -2.405 1.00 0.00 N ATOM 850 CA ASN A 56 4.073 2.705 -1.069 1.00 0.00 C ATOM 851 C ASN A 56 4.709 3.907 -0.379 1.00 0.00 C ATOM 852 O ASN A 56 4.013 4.760 0.170 1.00 0.00 O ATOM 853 CB ASN A 56 4.313 1.447 -0.234 1.00 0.00 C ATOM 854 CG ASN A 56 5.792 1.072 -0.270 1.00 0.00 C ATOM 855 OD1 ASN A 56 6.593 1.519 0.657 1.00 0.00 O flip ATOM 856 ND2 ASN A 56 6.228 0.354 -1.169 1.00 0.00 N flip ATOM 0 H ASN A 56 4.790 1.557 -2.675 1.00 0.00 H new ATOM 0 HA ASN A 56 3.001 2.880 -1.161 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.997 1.618 0.795 1.00 0.00 H new ATOM 0 HB3 ASN A 56 3.711 0.624 -0.620 1.00 0.00 H new ATOM 0 HD21 ASN A 56 5.600 0.005 -1.893 1.00 0.00 H new ATOM 0 HD22 ASN A 56 7.218 0.107 -1.190 1.00 0.00 H new ATOM 863 N LYS A 57 6.037 3.965 -0.409 1.00 0.00 N ATOM 864 CA LYS A 57 6.756 5.066 0.219 1.00 0.00 C ATOM 865 C LYS A 57 6.144 6.405 -0.180 1.00 0.00 C ATOM 866 O LYS A 57 6.387 6.835 -1.296 1.00 0.00 O ATOM 867 CB LYS A 57 8.229 5.031 -0.195 1.00 0.00 C ATOM 868 CG LYS A 57 8.382 4.187 -1.461 1.00 0.00 C ATOM 869 CD LYS A 57 9.756 4.440 -2.081 1.00 0.00 C ATOM 870 CE LYS A 57 10.837 3.769 -1.230 1.00 0.00 C ATOM 871 NZ LYS A 57 11.808 4.796 -0.758 1.00 0.00 N ATOM 872 OXT LYS A 57 5.444 6.981 0.635 1.00 0.00 O ATOM 0 H LYS A 57 6.632 3.268 -0.858 1.00 0.00 H new ATOM 0 HA LYS A 57 6.680 4.954 1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.592 6.043 -0.374 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.834 4.613 0.609 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.269 3.130 -1.222 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.598 4.438 -2.175 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.785 4.048 -3.098 1.00 0.00 H new ATOM 0 HD3 LYS A 57 9.944 5.512 -2.147 1.00 0.00 H new ATOM 0 HE2 LYS A 57 10.382 3.264 -0.378 1.00 0.00 H new ATOM 0 HE3 LYS A 57 11.353 3.007 -1.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 12.542 4.340 -0.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 12.250 5.258 -1.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 11.310 5.508 -0.186 1.00 0.00 H new TER 886 LYS A 57