USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 312 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 : amide:sc= -3.95! C(o=-10!,f=-26!) USER MOD Set 1.2: A 46 ASN : amide:sc= -6.1! C(o=-10!,f=-16!) USER MOD Set 2.1: A 5 GLN :FLIP amide:sc= -1.88! C(o=-7.5!,f=-4!) USER MOD Set 2.2: A 6 HIS : no HD1:sc= -2.14 X(o=-4,f=-4.2) 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 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 : no HD1:sc= -6.57! C(o=-6.6!,f=-15!) USER MOD Single : A 16 MET CE :methyl -124:sc= 0 (180deg=-0.107) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc=-0.000191 USER MOD Single : A 21 HIS : no HE2:sc= -6.96! C(o=-7!,f=-11!) USER MOD Single : A 23 THR OG1 : rot 3:sc= 0.789 USER MOD Single : A 35 GLN :FLIP amide:sc= -5.89! C(o=-11!,f=-5.9!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc=-0.00269 USER MOD Single : A 40 SER OG : rot 71:sc= 0.648 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 60:sc= -3.07! USER MOD Single : A 47 ASN : amide:sc= -4.23! C(o=-4.2!,f=-7!) USER MOD Single : A 48 LYS NZ :NH3+ -166:sc= -0.572 (180deg=-1.24) USER MOD Single : A 51 SER OG : rot 72:sc= 1.09 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LYS A 2 3.014 -5.520 -7.585 1.00 0.00 N ATOM 23 CA LYS A 2 3.384 -5.884 -6.225 1.00 0.00 C ATOM 24 C LYS A 2 3.747 -4.646 -5.412 1.00 0.00 C ATOM 25 O LYS A 2 4.142 -3.619 -5.966 1.00 0.00 O ATOM 26 CB LYS A 2 4.578 -6.837 -6.255 1.00 0.00 C ATOM 27 CG LYS A 2 5.855 -6.049 -6.560 1.00 0.00 C ATOM 28 CD LYS A 2 6.685 -6.795 -7.606 1.00 0.00 C ATOM 29 CE LYS A 2 7.853 -5.910 -8.046 1.00 0.00 C ATOM 30 NZ LYS A 2 8.771 -6.693 -8.921 1.00 0.00 N ATOM 0 HA LYS A 2 2.530 -6.373 -5.756 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.673 -7.347 -5.297 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.424 -7.606 -7.012 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.601 -5.054 -6.926 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.437 -5.915 -5.648 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.059 -7.731 -7.191 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.064 -7.052 -8.464 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.480 -5.037 -8.582 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.392 -5.541 -7.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.564 -6.090 -9.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.137 -7.512 -8.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.253 -7.024 -9.760 1.00 0.00 H new ATOM 44 N CYS A 3 3.623 -4.757 -4.094 1.00 0.00 N ATOM 45 CA CYS A 3 3.951 -3.648 -3.206 1.00 0.00 C ATOM 46 C CYS A 3 4.466 -4.176 -1.873 1.00 0.00 C ATOM 47 O CYS A 3 4.234 -5.332 -1.521 1.00 0.00 O ATOM 48 CB CYS A 3 2.723 -2.768 -2.971 1.00 0.00 C ATOM 49 SG CYS A 3 1.455 -3.152 -4.201 1.00 0.00 S ATOM 0 H CYS A 3 3.299 -5.599 -3.619 1.00 0.00 H new ATOM 0 HA CYS A 3 4.729 -3.049 -3.679 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.332 -2.933 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.000 -1.716 -3.036 1.00 0.00 H new ATOM 54 N TYR A 4 5.170 -3.324 -1.140 1.00 0.00 N ATOM 55 CA TYR A 4 5.720 -3.713 0.149 1.00 0.00 C ATOM 56 C TYR A 4 4.612 -3.934 1.167 1.00 0.00 C ATOM 57 O TYR A 4 4.248 -3.029 1.920 1.00 0.00 O ATOM 58 CB TYR A 4 6.678 -2.634 0.643 1.00 0.00 C ATOM 59 CG TYR A 4 7.999 -2.800 -0.058 1.00 0.00 C ATOM 60 CD1 TYR A 4 8.817 -3.893 0.246 1.00 0.00 C ATOM 61 CD2 TYR A 4 8.403 -1.868 -1.019 1.00 0.00 C ATOM 62 CE1 TYR A 4 10.040 -4.056 -0.410 1.00 0.00 C ATOM 63 CE2 TYR A 4 9.627 -2.029 -1.677 1.00 0.00 C ATOM 64 CZ TYR A 4 10.447 -3.123 -1.374 1.00 0.00 C ATOM 65 OH TYR A 4 11.653 -3.285 -2.023 1.00 0.00 O ATOM 0 H TYR A 4 5.372 -2.363 -1.415 1.00 0.00 H new ATOM 0 HA TYR A 4 6.261 -4.651 0.028 1.00 0.00 H new ATOM 0 HB2 TYR A 4 6.267 -1.644 0.444 1.00 0.00 H new ATOM 0 HB3 TYR A 4 6.811 -2.713 1.722 1.00 0.00 H new ATOM 0 HD1 TYR A 4 8.503 -4.612 0.988 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.771 -1.024 -1.253 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.671 -4.900 -0.175 1.00 0.00 H new ATOM 0 HE2 TYR A 4 9.940 -1.309 -2.419 1.00 0.00 H new ATOM 0 HH TYR A 4 11.783 -2.552 -2.660 1.00 0.00 H new ATOM 75 N GLN A 5 4.084 -5.149 1.182 1.00 0.00 N ATOM 76 CA GLN A 5 3.016 -5.497 2.112 1.00 0.00 C ATOM 77 C GLN A 5 3.598 -5.815 3.485 1.00 0.00 C ATOM 78 O GLN A 5 3.211 -5.215 4.488 1.00 0.00 O ATOM 79 CB GLN A 5 2.239 -6.710 1.588 1.00 0.00 C ATOM 80 CG GLN A 5 0.815 -6.701 2.154 1.00 0.00 C ATOM 81 CD GLN A 5 0.492 -8.058 2.771 1.00 0.00 C ATOM 82 OE1 GLN A 5 0.810 -8.291 4.016 1.00 0.00 O flip ATOM 83 NE2 GLN A 5 -0.064 -8.929 2.102 1.00 0.00 N flip ATOM 0 H GLN A 5 4.374 -5.908 0.565 1.00 0.00 H new ATOM 0 HA GLN A 5 2.339 -4.648 2.200 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.207 -6.689 0.499 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.748 -7.630 1.875 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.718 -5.918 2.906 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.101 -6.473 1.362 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.312 -8.745 1.130 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.277 -9.835 2.520 1.00 0.00 H new ATOM 92 N HIS A 6 4.535 -6.757 3.520 1.00 0.00 N ATOM 93 CA HIS A 6 5.171 -7.142 4.775 1.00 0.00 C ATOM 94 C HIS A 6 6.652 -6.778 4.747 1.00 0.00 C ATOM 95 O HIS A 6 7.510 -7.611 5.039 1.00 0.00 O ATOM 96 CB HIS A 6 5.016 -8.648 5.001 1.00 0.00 C ATOM 97 CG HIS A 6 3.691 -8.925 5.654 1.00 0.00 C ATOM 98 ND1 HIS A 6 2.801 -7.913 5.980 1.00 0.00 N ATOM 99 CD2 HIS A 6 3.090 -10.094 6.048 1.00 0.00 C ATOM 100 CE1 HIS A 6 1.723 -8.489 6.543 1.00 0.00 C ATOM 101 NE2 HIS A 6 1.847 -9.817 6.610 1.00 0.00 N ATOM 0 H HIS A 6 4.869 -7.265 2.701 1.00 0.00 H new ATOM 0 HA HIS A 6 4.687 -6.605 5.591 1.00 0.00 H new ATOM 0 HB2 HIS A 6 5.082 -9.178 4.051 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.827 -9.017 5.629 1.00 0.00 H new ATOM 0 HD2 HIS A 6 3.517 -11.080 5.939 1.00 0.00 H new ATOM 0 HE1 HIS A 6 0.861 -7.943 6.898 1.00 0.00 H new ATOM 0 HE2 HIS A 6 1.176 -10.484 6.991 1.00 0.00 H new ATOM 109 N GLY A 7 6.942 -5.532 4.389 1.00 0.00 N ATOM 110 CA GLY A 7 8.324 -5.070 4.321 1.00 0.00 C ATOM 111 C GLY A 7 9.057 -5.740 3.167 1.00 0.00 C ATOM 112 O GLY A 7 10.273 -5.606 3.025 1.00 0.00 O ATOM 0 H GLY A 7 6.245 -4.829 4.143 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.345 -3.988 4.193 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.833 -5.290 5.259 1.00 0.00 H new ATOM 116 N LYS A 8 8.308 -6.466 2.344 1.00 0.00 N ATOM 117 CA LYS A 8 8.890 -7.158 1.202 1.00 0.00 C ATOM 118 C LYS A 8 7.947 -7.098 0.005 1.00 0.00 C ATOM 119 O LYS A 8 6.791 -7.514 0.091 1.00 0.00 O ATOM 120 CB LYS A 8 9.166 -8.618 1.567 1.00 0.00 C ATOM 121 CG LYS A 8 8.731 -8.871 3.012 1.00 0.00 C ATOM 122 CD LYS A 8 9.120 -10.292 3.425 1.00 0.00 C ATOM 123 CE LYS A 8 7.933 -11.230 3.203 1.00 0.00 C ATOM 124 NZ LYS A 8 8.434 -12.598 2.892 1.00 0.00 N ATOM 0 H LYS A 8 7.301 -6.590 2.446 1.00 0.00 H new ATOM 0 HA LYS A 8 9.826 -6.667 0.936 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.626 -9.282 0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.227 -8.839 1.451 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.202 -8.147 3.676 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.654 -8.736 3.107 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.978 -10.629 2.843 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.419 -10.309 4.473 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.304 -11.255 4.093 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.314 -10.863 2.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.628 -13.237 2.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.017 -12.567 2.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.008 -12.947 3.686 1.00 0.00 H new ATOM 138 N VAL A 9 8.446 -6.576 -1.109 1.00 0.00 N ATOM 139 CA VAL A 9 7.638 -6.466 -2.318 1.00 0.00 C ATOM 140 C VAL A 9 6.978 -7.800 -2.645 1.00 0.00 C ATOM 141 O VAL A 9 7.573 -8.653 -3.304 1.00 0.00 O ATOM 142 CB VAL A 9 8.513 -6.028 -3.493 1.00 0.00 C ATOM 143 CG1 VAL A 9 8.452 -4.508 -3.636 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.960 -6.461 -3.239 1.00 0.00 C ATOM 0 H VAL A 9 9.399 -6.224 -1.201 1.00 0.00 H new ATOM 0 HA VAL A 9 6.861 -5.721 -2.145 1.00 0.00 H new ATOM 0 HB VAL A 9 8.150 -6.492 -4.410 1.00 0.00 H new ATOM 0 HG11 VAL A 9 9.076 -4.196 -4.474 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.422 -4.201 -3.816 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.815 -4.042 -2.720 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.585 -6.150 -4.076 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.323 -5.997 -2.322 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.003 -7.545 -3.138 1.00 0.00 H new ATOM 154 N VAL A 10 5.746 -7.975 -2.178 1.00 0.00 N ATOM 155 CA VAL A 10 5.015 -9.213 -2.427 1.00 0.00 C ATOM 156 C VAL A 10 3.777 -8.948 -3.279 1.00 0.00 C ATOM 157 O VAL A 10 3.112 -7.924 -3.120 1.00 0.00 O ATOM 158 CB VAL A 10 4.594 -9.848 -1.102 1.00 0.00 C ATOM 159 CG1 VAL A 10 5.821 -10.425 -0.394 1.00 0.00 C ATOM 160 CG2 VAL A 10 3.948 -8.785 -0.211 1.00 0.00 C ATOM 0 H VAL A 10 5.236 -7.282 -1.630 1.00 0.00 H new ATOM 0 HA VAL A 10 5.673 -9.895 -2.966 1.00 0.00 H new ATOM 0 HB VAL A 10 3.879 -10.648 -1.296 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.517 -10.877 0.550 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.283 -11.183 -1.027 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.538 -9.627 -0.200 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.647 -9.237 0.734 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.664 -7.986 -0.020 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.071 -8.374 -0.712 1.00 0.00 H new ATOM 170 N THR A 11 3.471 -9.877 -4.179 1.00 0.00 N ATOM 171 CA THR A 11 2.308 -9.733 -5.047 1.00 0.00 C ATOM 172 C THR A 11 1.020 -9.842 -4.237 1.00 0.00 C ATOM 173 O THR A 11 0.771 -10.854 -3.583 1.00 0.00 O ATOM 174 CB THR A 11 2.324 -10.815 -6.130 1.00 0.00 C ATOM 175 OG1 THR A 11 3.524 -10.710 -6.883 1.00 0.00 O ATOM 176 CG2 THR A 11 1.120 -10.631 -7.055 1.00 0.00 C ATOM 0 H THR A 11 4.008 -10.732 -4.326 1.00 0.00 H new ATOM 0 HA THR A 11 2.349 -8.750 -5.516 1.00 0.00 H new ATOM 0 HB THR A 11 2.273 -11.799 -5.663 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.537 -11.403 -7.576 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.132 -11.402 -7.826 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.200 -10.712 -6.476 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.168 -9.648 -7.524 1.00 0.00 H new ATOM 184 N CYS A 12 0.205 -8.792 -4.284 1.00 0.00 N ATOM 185 CA CYS A 12 -1.054 -8.780 -3.548 1.00 0.00 C ATOM 186 C CYS A 12 -2.080 -9.688 -4.219 1.00 0.00 C ATOM 187 O CYS A 12 -1.770 -10.385 -5.184 1.00 0.00 O ATOM 188 CB CYS A 12 -1.599 -7.352 -3.477 1.00 0.00 C ATOM 189 SG CYS A 12 -0.352 -6.267 -2.743 1.00 0.00 S ATOM 0 H CYS A 12 0.392 -7.945 -4.820 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.868 -9.150 -2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.860 -7.001 -4.475 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.512 -7.329 -2.882 1.00 0.00 H new ATOM 194 N HIS A 13 -3.304 -9.675 -3.699 1.00 0.00 N ATOM 195 CA HIS A 13 -4.369 -10.501 -4.250 1.00 0.00 C ATOM 196 C HIS A 13 -4.480 -10.302 -5.758 1.00 0.00 C ATOM 197 O HIS A 13 -3.559 -9.791 -6.396 1.00 0.00 O ATOM 198 CB HIS A 13 -5.697 -10.136 -3.586 1.00 0.00 C ATOM 199 CG HIS A 13 -5.525 -10.134 -2.093 1.00 0.00 C ATOM 200 ND1 HIS A 13 -4.572 -9.353 -1.459 1.00 0.00 N ATOM 201 CD2 HIS A 13 -6.177 -10.813 -1.094 1.00 0.00 C ATOM 202 CE1 HIS A 13 -4.677 -9.579 -0.137 1.00 0.00 C ATOM 203 NE2 HIS A 13 -5.640 -10.462 0.141 1.00 0.00 N ATOM 0 H HIS A 13 -3.580 -9.104 -2.900 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.134 -11.547 -4.053 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.029 -9.155 -3.926 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.468 -10.851 -3.873 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.985 -11.514 -1.244 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -4.058 -9.104 0.609 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.921 -10.805 1.060 1.00 0.00 H new ATOM 211 N ARG A 14 -5.613 -10.708 -6.322 1.00 0.00 N ATOM 212 CA ARG A 14 -5.835 -10.569 -7.756 1.00 0.00 C ATOM 213 C ARG A 14 -6.568 -9.265 -8.057 1.00 0.00 C ATOM 214 O ARG A 14 -6.357 -8.649 -9.101 1.00 0.00 O ATOM 215 CB ARG A 14 -6.654 -11.755 -8.275 1.00 0.00 C ATOM 216 CG ARG A 14 -7.438 -11.332 -9.520 1.00 0.00 C ATOM 217 CD ARG A 14 -8.022 -12.568 -10.206 1.00 0.00 C ATOM 218 NE ARG A 14 -8.988 -12.169 -11.223 1.00 0.00 N ATOM 219 CZ ARG A 14 -10.058 -12.912 -11.486 1.00 0.00 C ATOM 220 NH1 ARG A 14 -10.251 -14.030 -10.842 1.00 0.00 N ATOM 221 NH2 ARG A 14 -10.915 -12.525 -12.392 1.00 0.00 N ATOM 0 H ARG A 14 -6.387 -11.133 -5.811 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.868 -10.552 -8.258 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.994 -12.589 -8.514 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.339 -12.103 -7.502 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.238 -10.646 -9.242 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.784 -10.797 -10.209 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.223 -13.152 -10.662 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.504 -13.209 -9.468 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.840 -11.304 -11.742 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.580 -14.334 -10.136 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.072 -14.600 -11.044 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.763 -11.652 -12.898 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.736 -13.095 -12.594 1.00 0.00 H new ATOM 235 N ASP A 15 -7.430 -8.851 -7.135 1.00 0.00 N ATOM 236 CA ASP A 15 -8.191 -7.620 -7.311 1.00 0.00 C ATOM 237 C ASP A 15 -7.348 -6.408 -6.929 1.00 0.00 C ATOM 238 O ASP A 15 -7.265 -5.436 -7.679 1.00 0.00 O ATOM 239 CB ASP A 15 -9.454 -7.660 -6.449 1.00 0.00 C ATOM 240 CG ASP A 15 -10.472 -6.650 -6.967 1.00 0.00 C ATOM 241 OD1 ASP A 15 -10.495 -6.422 -8.165 1.00 0.00 O ATOM 242 OD2 ASP A 15 -11.215 -6.120 -6.157 1.00 0.00 O ATOM 0 H ASP A 15 -7.619 -9.346 -6.263 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.471 -7.535 -8.361 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.883 -8.662 -6.465 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.203 -7.437 -5.412 1.00 0.00 H new ATOM 247 N MET A 16 -6.722 -6.475 -5.758 1.00 0.00 N ATOM 248 CA MET A 16 -5.888 -5.379 -5.286 1.00 0.00 C ATOM 249 C MET A 16 -4.910 -4.946 -6.371 1.00 0.00 C ATOM 250 O MET A 16 -3.916 -5.625 -6.631 1.00 0.00 O ATOM 251 CB MET A 16 -5.111 -5.819 -4.046 1.00 0.00 C ATOM 252 CG MET A 16 -5.992 -5.668 -2.806 1.00 0.00 C ATOM 253 SD MET A 16 -5.544 -6.934 -1.593 1.00 0.00 S ATOM 254 CE MET A 16 -6.612 -6.351 -0.255 1.00 0.00 C ATOM 0 H MET A 16 -6.777 -7.272 -5.123 1.00 0.00 H new ATOM 0 HA MET A 16 -6.532 -4.536 -5.035 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.792 -6.856 -4.154 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.208 -5.218 -3.938 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.865 -4.675 -2.375 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.043 -5.766 -3.079 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.011 -6.165 0.635 1.00 0.00 H new ATOM 0 HE2 MET A 16 -7.105 -5.428 -0.559 1.00 0.00 H new ATOM 0 HE3 MET A 16 -7.364 -7.108 -0.033 1.00 0.00 H new ATOM 264 N LYS A 17 -5.193 -3.809 -6.998 1.00 0.00 N ATOM 265 CA LYS A 17 -4.324 -3.296 -8.049 1.00 0.00 C ATOM 266 C LYS A 17 -3.700 -1.976 -7.616 1.00 0.00 C ATOM 267 O LYS A 17 -2.989 -1.330 -8.385 1.00 0.00 O ATOM 268 CB LYS A 17 -5.123 -3.093 -9.340 1.00 0.00 C ATOM 269 CG LYS A 17 -4.754 -4.184 -10.348 1.00 0.00 C ATOM 270 CD LYS A 17 -5.601 -4.025 -11.611 1.00 0.00 C ATOM 271 CE LYS A 17 -6.175 -5.385 -12.016 1.00 0.00 C ATOM 272 NZ LYS A 17 -6.794 -5.280 -13.367 1.00 0.00 N ATOM 0 H LYS A 17 -6.009 -3.231 -6.799 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.531 -4.021 -8.231 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.192 -3.126 -9.127 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.912 -2.109 -9.760 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.695 -4.119 -10.598 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.918 -5.168 -9.910 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.409 -3.316 -11.433 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.994 -3.619 -12.420 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.386 -6.137 -12.023 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.918 -5.710 -11.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.184 -6.204 -13.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.558 -4.574 -13.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.073 -4.989 -14.058 1.00 0.00 H new ATOM 286 N PHE A 18 -3.972 -1.582 -6.375 1.00 0.00 N ATOM 287 CA PHE A 18 -3.434 -0.336 -5.845 1.00 0.00 C ATOM 288 C PHE A 18 -2.778 -0.564 -4.487 1.00 0.00 C ATOM 289 O PHE A 18 -3.348 -1.219 -3.613 1.00 0.00 O ATOM 290 CB PHE A 18 -4.550 0.698 -5.700 1.00 0.00 C ATOM 291 CG PHE A 18 -5.348 0.767 -6.981 1.00 0.00 C ATOM 292 CD1 PHE A 18 -6.206 -0.284 -7.328 1.00 0.00 C ATOM 293 CD2 PHE A 18 -5.229 1.881 -7.820 1.00 0.00 C ATOM 294 CE1 PHE A 18 -6.945 -0.219 -8.516 1.00 0.00 C ATOM 295 CE2 PHE A 18 -5.969 1.946 -9.007 1.00 0.00 C ATOM 296 CZ PHE A 18 -6.827 0.896 -9.355 1.00 0.00 C ATOM 0 H PHE A 18 -4.557 -2.104 -5.723 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.682 0.032 -6.543 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.201 0.430 -4.868 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.126 1.676 -5.471 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -6.298 -1.143 -6.680 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.566 2.691 -7.552 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.606 -1.029 -8.785 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.878 2.806 -9.654 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.398 0.946 -10.270 1.00 0.00 H new ATOM 306 N CYS A 19 -1.584 -0.009 -4.315 1.00 0.00 N ATOM 307 CA CYS A 19 -0.863 -0.143 -3.057 1.00 0.00 C ATOM 308 C CYS A 19 -1.050 1.118 -2.225 1.00 0.00 C ATOM 309 O CYS A 19 -0.941 2.228 -2.743 1.00 0.00 O ATOM 310 CB CYS A 19 0.626 -0.370 -3.325 1.00 0.00 C ATOM 311 SG CYS A 19 0.824 -1.342 -4.841 1.00 0.00 S ATOM 0 H CYS A 19 -1.097 0.535 -5.027 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.257 -1.000 -2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.139 0.587 -3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.083 -0.891 -2.484 1.00 0.00 H new ATOM 316 N TYR A 20 -1.347 0.951 -0.942 1.00 0.00 N ATOM 317 CA TYR A 20 -1.563 2.105 -0.084 1.00 0.00 C ATOM 318 C TYR A 20 -0.511 2.192 1.012 1.00 0.00 C ATOM 319 O TYR A 20 -0.040 1.180 1.529 1.00 0.00 O ATOM 320 CB TYR A 20 -2.955 2.038 0.544 1.00 0.00 C ATOM 321 CG TYR A 20 -2.983 0.985 1.625 1.00 0.00 C ATOM 322 CD1 TYR A 20 -2.636 1.321 2.939 1.00 0.00 C ATOM 323 CD2 TYR A 20 -3.365 -0.326 1.316 1.00 0.00 C ATOM 324 CE1 TYR A 20 -2.668 0.347 3.944 1.00 0.00 C ATOM 325 CE2 TYR A 20 -3.398 -1.300 2.321 1.00 0.00 C ATOM 326 CZ TYR A 20 -3.051 -0.965 3.634 1.00 0.00 C ATOM 327 OH TYR A 20 -3.084 -1.926 4.623 1.00 0.00 O ATOM 0 H TYR A 20 -1.442 0.046 -0.481 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.482 2.998 -0.703 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.221 3.008 0.963 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.697 1.806 -0.220 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.343 2.333 3.178 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.634 -0.586 0.303 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.398 0.606 4.957 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.692 -2.311 2.082 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.371 -2.781 4.239 1.00 0.00 H new ATOM 337 N HIS A 21 -0.162 3.422 1.361 1.00 0.00 N ATOM 338 CA HIS A 21 0.824 3.669 2.405 1.00 0.00 C ATOM 339 C HIS A 21 0.153 4.343 3.595 1.00 0.00 C ATOM 340 O HIS A 21 -0.256 5.502 3.512 1.00 0.00 O ATOM 341 CB HIS A 21 1.944 4.564 1.869 1.00 0.00 C ATOM 342 CG HIS A 21 1.785 4.735 0.383 1.00 0.00 C ATOM 343 ND1 HIS A 21 1.921 5.968 -0.238 1.00 0.00 N ATOM 344 CD2 HIS A 21 1.507 3.840 -0.620 1.00 0.00 C ATOM 345 CE1 HIS A 21 1.727 5.781 -1.557 1.00 0.00 C ATOM 346 NE2 HIS A 21 1.471 4.503 -1.843 1.00 0.00 N ATOM 0 H HIS A 21 -0.547 4.266 0.936 1.00 0.00 H new ATOM 0 HA HIS A 21 1.252 2.718 2.722 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.915 5.536 2.362 1.00 0.00 H new ATOM 0 HB3 HIS A 21 2.915 4.122 2.093 1.00 0.00 H new ATOM 0 HD1 HIS A 21 2.130 6.855 0.221 1.00 0.00 H new ATOM 0 HD2 HIS A 21 1.341 2.782 -0.481 1.00 0.00 H new ATOM 0 HE1 HIS A 21 1.773 6.569 -2.294 1.00 0.00 H new ATOM 354 N ASN A 22 0.028 3.611 4.695 1.00 0.00 N ATOM 355 CA ASN A 22 -0.614 4.158 5.883 1.00 0.00 C ATOM 356 C ASN A 22 0.417 4.593 6.914 1.00 0.00 C ATOM 357 O ASN A 22 1.297 3.821 7.294 1.00 0.00 O ATOM 358 CB ASN A 22 -1.546 3.114 6.501 1.00 0.00 C ATOM 359 CG ASN A 22 -2.047 3.602 7.857 1.00 0.00 C ATOM 360 OD1 ASN A 22 -1.680 4.690 8.301 1.00 0.00 O ATOM 361 ND2 ASN A 22 -2.869 2.858 8.545 1.00 0.00 N ATOM 0 H ASN A 22 0.358 2.650 4.789 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.191 5.032 5.582 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.390 2.929 5.837 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.019 2.167 6.618 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.209 3.178 9.452 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.172 1.957 8.176 1.00 0.00 H new ATOM 368 N THR A 23 0.293 5.835 7.366 1.00 0.00 N ATOM 369 CA THR A 23 1.210 6.372 8.361 1.00 0.00 C ATOM 370 C THR A 23 0.454 7.222 9.375 1.00 0.00 C ATOM 371 O THR A 23 1.052 7.998 10.119 1.00 0.00 O ATOM 372 CB THR A 23 2.288 7.218 7.679 1.00 0.00 C ATOM 373 OG1 THR A 23 2.971 7.989 8.657 1.00 0.00 O ATOM 374 CG2 THR A 23 1.639 8.148 6.653 1.00 0.00 C ATOM 0 H THR A 23 -0.430 6.486 7.060 1.00 0.00 H new ATOM 0 HA THR A 23 1.683 5.539 8.881 1.00 0.00 H new ATOM 0 HB THR A 23 2.997 6.563 7.172 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.627 7.766 9.547 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.409 8.749 6.169 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.117 7.554 5.903 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.928 8.804 7.155 1.00 0.00 H new ATOM 382 N GLY A 24 -0.869 7.072 9.397 1.00 0.00 N ATOM 383 CA GLY A 24 -1.699 7.831 10.325 1.00 0.00 C ATOM 384 C GLY A 24 -0.917 8.201 11.581 1.00 0.00 C ATOM 385 O GLY A 24 -0.011 7.478 11.995 1.00 0.00 O ATOM 0 H GLY A 24 -1.384 6.437 8.787 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.061 8.736 9.838 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.576 7.244 10.598 1.00 0.00 H new ATOM 557 N LEU A 34 2.023 0.339 8.262 1.00 0.00 N ATOM 558 CA LEU A 34 0.735 -0.263 7.939 1.00 0.00 C ATOM 559 C LEU A 34 0.517 -0.300 6.429 1.00 0.00 C ATOM 560 O LEU A 34 -0.616 -0.225 5.954 1.00 0.00 O ATOM 561 CB LEU A 34 -0.392 0.533 8.601 1.00 0.00 C ATOM 562 CG LEU A 34 -0.692 -0.059 9.980 1.00 0.00 C ATOM 563 CD1 LEU A 34 -1.046 1.065 10.954 1.00 0.00 C ATOM 564 CD2 LEU A 34 -1.871 -1.029 9.871 1.00 0.00 C ATOM 0 HA LEU A 34 0.730 -1.286 8.316 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.104 1.580 8.698 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.286 0.504 7.979 1.00 0.00 H new ATOM 0 HG LEU A 34 0.186 -0.591 10.345 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.259 0.642 11.936 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.207 1.757 11.032 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.924 1.599 10.590 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.086 -1.452 10.852 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.748 -0.496 9.505 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.619 -1.831 9.178 1.00 0.00 H new ATOM 576 N GLN A 35 1.608 -0.417 5.681 1.00 0.00 N ATOM 577 CA GLN A 35 1.525 -0.465 4.224 1.00 0.00 C ATOM 578 C GLN A 35 0.869 -1.765 3.767 1.00 0.00 C ATOM 579 O GLN A 35 1.190 -2.843 4.267 1.00 0.00 O ATOM 580 CB GLN A 35 2.928 -0.361 3.623 1.00 0.00 C ATOM 581 CG GLN A 35 3.818 -1.454 4.216 1.00 0.00 C ATOM 582 CD GLN A 35 5.233 -1.330 3.662 1.00 0.00 C ATOM 583 OE1 GLN A 35 5.405 -1.041 2.401 1.00 0.00 O flip ATOM 584 NE2 GLN A 35 6.206 -1.500 4.395 1.00 0.00 N flip ATOM 0 H GLN A 35 2.555 -0.480 6.055 1.00 0.00 H new ATOM 0 HA GLN A 35 0.918 0.373 3.883 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.880 -0.465 2.539 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.352 0.621 3.831 1.00 0.00 H new ATOM 0 HG2 GLN A 35 3.835 -1.371 5.303 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.410 -2.436 3.978 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.069 -1.726 5.380 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.150 -1.415 4.018 1.00 0.00 H new ATOM 593 N GLY A 36 -0.052 -1.653 2.815 1.00 0.00 N ATOM 594 CA GLY A 36 -0.749 -2.824 2.297 1.00 0.00 C ATOM 595 C GLY A 36 -1.416 -2.509 0.962 1.00 0.00 C ATOM 596 O GLY A 36 -1.282 -1.404 0.438 1.00 0.00 O ATOM 0 H GLY A 36 -0.331 -0.769 2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -0.045 -3.647 2.172 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.500 -3.154 3.015 1.00 0.00 H new ATOM 600 N CYS A 37 -2.137 -3.484 0.418 1.00 0.00 N ATOM 601 CA CYS A 37 -2.821 -3.290 -0.855 1.00 0.00 C ATOM 602 C CYS A 37 -4.316 -3.085 -0.639 1.00 0.00 C ATOM 603 O CYS A 37 -4.852 -3.408 0.421 1.00 0.00 O ATOM 604 CB CYS A 37 -2.600 -4.501 -1.761 1.00 0.00 C ATOM 605 SG CYS A 37 -1.255 -5.514 -1.100 1.00 0.00 S ATOM 0 H CYS A 37 -2.262 -4.407 0.834 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.408 -2.400 -1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.514 -5.090 -1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.359 -4.173 -2.772 1.00 0.00 H new ATOM 610 N SER A 38 -4.983 -2.546 -1.654 1.00 0.00 N ATOM 611 CA SER A 38 -6.419 -2.302 -1.571 1.00 0.00 C ATOM 612 C SER A 38 -7.000 -2.061 -2.958 1.00 0.00 C ATOM 613 O SER A 38 -6.348 -1.476 -3.823 1.00 0.00 O ATOM 614 CB SER A 38 -6.691 -1.085 -0.684 1.00 0.00 C ATOM 615 OG SER A 38 -8.061 -1.080 -0.304 1.00 0.00 O ATOM 0 H SER A 38 -4.556 -2.271 -2.539 1.00 0.00 H new ATOM 0 HA SER A 38 -6.894 -3.182 -1.137 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.056 -1.116 0.201 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.447 -0.168 -1.220 1.00 0.00 H new ATOM 0 HG SER A 38 -8.240 -0.303 0.266 1.00 0.00 H new ATOM 621 N SER A 39 -8.231 -2.517 -3.165 1.00 0.00 N ATOM 622 CA SER A 39 -8.892 -2.346 -4.454 1.00 0.00 C ATOM 623 C SER A 39 -9.301 -0.891 -4.660 1.00 0.00 C ATOM 624 O SER A 39 -8.930 -0.266 -5.653 1.00 0.00 O ATOM 625 CB SER A 39 -10.129 -3.240 -4.526 1.00 0.00 C ATOM 626 OG SER A 39 -11.183 -2.530 -5.164 1.00 0.00 O ATOM 0 H SER A 39 -8.788 -3.004 -2.463 1.00 0.00 H new ATOM 0 HA SER A 39 -8.192 -2.628 -5.240 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.902 -4.152 -5.079 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.433 -3.542 -3.524 1.00 0.00 H new ATOM 0 HG SER A 39 -11.978 -3.100 -5.214 1.00 0.00 H new ATOM 632 N SER A 40 -10.069 -0.358 -3.714 1.00 0.00 N ATOM 633 CA SER A 40 -10.524 1.026 -3.803 1.00 0.00 C ATOM 634 C SER A 40 -9.796 1.897 -2.786 1.00 0.00 C ATOM 635 O SER A 40 -10.422 2.521 -1.928 1.00 0.00 O ATOM 636 CB SER A 40 -12.031 1.096 -3.549 1.00 0.00 C ATOM 637 OG SER A 40 -12.265 1.301 -2.162 1.00 0.00 O ATOM 0 H SER A 40 -10.387 -0.858 -2.884 1.00 0.00 H new ATOM 0 HA SER A 40 -10.305 1.397 -4.804 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.472 1.908 -4.128 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.510 0.174 -3.878 1.00 0.00 H new ATOM 0 HG SER A 40 -12.004 2.213 -1.918 1.00 0.00 H new ATOM 643 N CYS A 41 -8.471 1.937 -2.884 1.00 0.00 N ATOM 644 CA CYS A 41 -7.674 2.739 -1.961 1.00 0.00 C ATOM 645 C CYS A 41 -8.125 4.196 -1.987 1.00 0.00 C ATOM 646 O CYS A 41 -8.126 4.836 -3.039 1.00 0.00 O ATOM 647 CB CYS A 41 -6.193 2.660 -2.334 1.00 0.00 C ATOM 648 SG CYS A 41 -5.217 3.557 -1.102 1.00 0.00 S ATOM 0 H CYS A 41 -7.931 1.430 -3.585 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.817 2.341 -0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.873 1.619 -2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.032 3.088 -3.324 1.00 0.00 H new ATOM 653 N SER A 42 -8.504 4.711 -0.823 1.00 0.00 N ATOM 654 CA SER A 42 -8.952 6.096 -0.720 1.00 0.00 C ATOM 655 C SER A 42 -7.811 6.989 -0.246 1.00 0.00 C ATOM 656 O SER A 42 -7.709 7.303 0.939 1.00 0.00 O ATOM 657 CB SER A 42 -10.124 6.195 0.257 1.00 0.00 C ATOM 658 OG SER A 42 -10.562 7.545 0.330 1.00 0.00 O ATOM 0 H SER A 42 -8.511 4.195 0.057 1.00 0.00 H new ATOM 0 HA SER A 42 -9.276 6.431 -1.706 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.941 5.553 -0.071 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.820 5.845 1.244 1.00 0.00 H new ATOM 0 HG SER A 42 -11.314 7.612 0.954 1.00 0.00 H new ATOM 664 N GLU A 43 -6.955 7.393 -1.179 1.00 0.00 N ATOM 665 CA GLU A 43 -5.821 8.248 -0.848 1.00 0.00 C ATOM 666 C GLU A 43 -6.195 9.246 0.243 1.00 0.00 C ATOM 667 O GLU A 43 -7.221 9.920 0.156 1.00 0.00 O ATOM 668 CB GLU A 43 -5.360 9.002 -2.096 1.00 0.00 C ATOM 669 CG GLU A 43 -4.018 9.682 -1.818 1.00 0.00 C ATOM 670 CD GLU A 43 -3.666 10.627 -2.960 1.00 0.00 C ATOM 671 OE1 GLU A 43 -4.382 10.624 -3.948 1.00 0.00 O ATOM 672 OE2 GLU A 43 -2.683 11.339 -2.832 1.00 0.00 O ATOM 0 H GLU A 43 -7.024 7.144 -2.166 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.011 7.618 -0.480 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.263 8.313 -2.935 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.104 9.746 -2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.069 10.235 -0.880 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.237 8.930 -1.703 1.00 0.00 H new ATOM 679 N THR A 44 -5.351 9.337 1.267 1.00 0.00 N ATOM 680 CA THR A 44 -5.598 10.258 2.371 1.00 0.00 C ATOM 681 C THR A 44 -4.304 10.543 3.127 1.00 0.00 C ATOM 682 O THR A 44 -3.399 9.709 3.164 1.00 0.00 O ATOM 683 CB THR A 44 -6.632 9.668 3.329 1.00 0.00 C ATOM 684 OG1 THR A 44 -7.319 8.603 2.686 1.00 0.00 O ATOM 685 CG2 THR A 44 -7.634 10.751 3.730 1.00 0.00 C ATOM 0 H THR A 44 -4.496 8.788 1.355 1.00 0.00 H new ATOM 0 HA THR A 44 -5.981 11.192 1.960 1.00 0.00 H new ATOM 0 HB THR A 44 -6.128 9.292 4.220 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.677 7.911 2.423 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.371 10.330 4.413 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.108 11.569 4.223 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.138 11.128 2.840 1.00 0.00 H new ATOM 693 N GLU A 45 -4.222 11.725 3.728 1.00 0.00 N ATOM 694 CA GLU A 45 -3.031 12.107 4.478 1.00 0.00 C ATOM 695 C GLU A 45 -2.525 10.938 5.314 1.00 0.00 C ATOM 696 O GLU A 45 -1.320 10.707 5.410 1.00 0.00 O ATOM 697 CB GLU A 45 -3.349 13.291 5.395 1.00 0.00 C ATOM 698 CG GLU A 45 -3.706 14.514 4.549 1.00 0.00 C ATOM 699 CD GLU A 45 -4.420 15.550 5.409 1.00 0.00 C ATOM 700 OE1 GLU A 45 -4.300 15.469 6.620 1.00 0.00 O ATOM 701 OE2 GLU A 45 -5.076 16.409 4.844 1.00 0.00 O ATOM 0 H GLU A 45 -4.959 12.430 3.711 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.255 12.394 3.768 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.178 13.039 6.056 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.491 13.513 6.030 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.802 14.946 4.119 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.344 14.217 3.717 1.00 0.00 H new ATOM 708 N ASN A 46 -3.454 10.203 5.917 1.00 0.00 N ATOM 709 CA ASN A 46 -3.089 9.058 6.743 1.00 0.00 C ATOM 710 C ASN A 46 -2.777 7.849 5.867 1.00 0.00 C ATOM 711 O ASN A 46 -1.772 7.168 6.067 1.00 0.00 O ATOM 712 CB ASN A 46 -4.235 8.718 7.699 1.00 0.00 C ATOM 713 CG ASN A 46 -4.003 7.345 8.321 1.00 0.00 C ATOM 714 OD1 ASN A 46 -2.986 6.705 8.052 1.00 0.00 O ATOM 715 ND2 ASN A 46 -4.889 6.853 9.143 1.00 0.00 N ATOM 0 H ASN A 46 -4.457 10.378 5.850 1.00 0.00 H new ATOM 0 HA ASN A 46 -2.201 9.315 7.320 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.304 9.474 8.481 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -5.183 8.728 7.162 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.740 5.936 9.564 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -5.731 7.385 9.364 1.00 0.00 H new ATOM 722 N ASN A 47 -3.646 7.591 4.895 1.00 0.00 N ATOM 723 CA ASN A 47 -3.454 6.463 3.991 1.00 0.00 C ATOM 724 C ASN A 47 -3.470 6.933 2.542 1.00 0.00 C ATOM 725 O ASN A 47 -4.499 7.378 2.033 1.00 0.00 O ATOM 726 CB ASN A 47 -4.555 5.422 4.210 1.00 0.00 C ATOM 727 CG ASN A 47 -4.770 4.610 2.937 1.00 0.00 C ATOM 728 OD1 ASN A 47 -4.364 3.451 2.862 1.00 0.00 O ATOM 729 ND2 ASN A 47 -5.388 5.155 1.924 1.00 0.00 N ATOM 0 H ASN A 47 -4.484 8.143 4.714 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.485 6.011 4.203 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -4.282 4.760 5.031 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.483 5.917 4.496 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.535 4.620 1.068 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -5.724 6.116 1.988 1.00 0.00 H new ATOM 736 N LYS A 48 -2.322 6.830 1.882 1.00 0.00 N ATOM 737 CA LYS A 48 -2.217 7.249 0.489 1.00 0.00 C ATOM 738 C LYS A 48 -2.616 6.110 -0.443 1.00 0.00 C ATOM 739 O LYS A 48 -3.176 5.106 -0.004 1.00 0.00 O ATOM 740 CB LYS A 48 -0.786 7.693 0.180 1.00 0.00 C ATOM 741 CG LYS A 48 -0.412 8.865 1.090 1.00 0.00 C ATOM 742 CD LYS A 48 0.201 8.329 2.384 1.00 0.00 C ATOM 743 CE LYS A 48 0.787 9.487 3.192 1.00 0.00 C ATOM 744 NZ LYS A 48 2.146 9.115 3.681 1.00 0.00 N ATOM 0 H LYS A 48 -1.459 6.464 2.284 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.895 8.087 0.329 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.095 6.864 0.333 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.703 7.989 -0.866 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.296 9.521 0.584 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.296 9.462 1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.558 7.811 2.970 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.980 7.601 2.155 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.844 10.383 2.574 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.137 9.722 4.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.447 9.787 4.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.121 8.155 4.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.820 9.143 2.889 1.00 0.00 H new ATOM 758 N CYS A 49 -2.331 6.273 -1.730 1.00 0.00 N ATOM 759 CA CYS A 49 -2.674 5.250 -2.712 1.00 0.00 C ATOM 760 C CYS A 49 -1.738 5.318 -3.914 1.00 0.00 C ATOM 761 O CYS A 49 -1.584 6.370 -4.535 1.00 0.00 O ATOM 762 CB CYS A 49 -4.114 5.449 -3.184 1.00 0.00 C ATOM 763 SG CYS A 49 -5.225 5.466 -1.756 1.00 0.00 S ATOM 0 H CYS A 49 -1.868 7.096 -2.116 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.570 4.273 -2.239 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.200 6.385 -3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.397 4.649 -3.868 1.00 0.00 H new ATOM 768 N CYS A 50 -1.126 4.185 -4.247 1.00 0.00 N ATOM 769 CA CYS A 50 -0.221 4.127 -5.387 1.00 0.00 C ATOM 770 C CYS A 50 -0.753 3.150 -6.429 1.00 0.00 C ATOM 771 O CYS A 50 -1.685 2.390 -6.162 1.00 0.00 O ATOM 772 CB CYS A 50 1.174 3.684 -4.940 1.00 0.00 C ATOM 773 SG CYS A 50 2.229 5.137 -4.711 1.00 0.00 S ATOM 0 H CYS A 50 -1.240 3.303 -3.748 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.155 5.123 -5.824 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.107 3.121 -4.009 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.611 3.019 -5.684 1.00 0.00 H new ATOM 778 N SER A 51 -0.158 3.173 -7.614 1.00 0.00 N ATOM 779 CA SER A 51 -0.583 2.284 -8.686 1.00 0.00 C ATOM 780 C SER A 51 0.562 2.042 -9.661 1.00 0.00 C ATOM 781 O SER A 51 0.347 1.888 -10.863 1.00 0.00 O ATOM 782 CB SER A 51 -1.770 2.896 -9.428 1.00 0.00 C ATOM 783 OG SER A 51 -1.290 3.688 -10.506 1.00 0.00 O ATOM 0 H SER A 51 0.615 3.793 -7.856 1.00 0.00 H new ATOM 0 HA SER A 51 -0.881 1.330 -8.250 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.425 2.109 -9.803 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.363 3.507 -8.748 1.00 0.00 H new ATOM 0 HG SER A 51 -0.933 3.104 -11.208 1.00 0.00 H new ATOM 789 N THR A 52 1.782 2.013 -9.134 1.00 0.00 N ATOM 790 CA THR A 52 2.958 1.794 -9.964 1.00 0.00 C ATOM 791 C THR A 52 3.865 0.738 -9.341 1.00 0.00 C ATOM 792 O THR A 52 5.067 0.702 -9.605 1.00 0.00 O ATOM 793 CB THR A 52 3.728 3.106 -10.125 1.00 0.00 C ATOM 794 OG1 THR A 52 2.819 4.196 -10.047 1.00 0.00 O ATOM 795 CG2 THR A 52 4.435 3.126 -11.480 1.00 0.00 C ATOM 0 H THR A 52 1.980 2.138 -8.141 1.00 0.00 H new ATOM 0 HA THR A 52 2.633 1.440 -10.942 1.00 0.00 H new ATOM 0 HB THR A 52 4.471 3.191 -9.332 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.309 5.039 -10.148 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.982 4.062 -11.591 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.131 2.289 -11.540 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.696 3.041 -12.277 1.00 0.00 H new ATOM 803 N ASP A 53 3.279 -0.123 -8.515 1.00 0.00 N ATOM 804 CA ASP A 53 4.041 -1.180 -7.857 1.00 0.00 C ATOM 805 C ASP A 53 5.290 -0.606 -7.195 1.00 0.00 C ATOM 806 O ASP A 53 5.697 0.519 -7.488 1.00 0.00 O ATOM 807 CB ASP A 53 4.440 -2.247 -8.879 1.00 0.00 C ATOM 808 CG ASP A 53 4.086 -1.782 -10.287 1.00 0.00 C ATOM 809 OD1 ASP A 53 2.979 -2.057 -10.720 1.00 0.00 O ATOM 810 OD2 ASP A 53 4.928 -1.159 -10.913 1.00 0.00 O ATOM 0 H ASP A 53 2.285 -0.111 -8.286 1.00 0.00 H new ATOM 0 HA ASP A 53 3.415 -1.633 -7.088 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.510 -2.445 -8.811 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.928 -3.183 -8.657 1.00 0.00 H new ATOM 815 N ARG A 54 5.895 -1.382 -6.300 1.00 0.00 N ATOM 816 CA ARG A 54 7.095 -0.930 -5.604 1.00 0.00 C ATOM 817 C ARG A 54 6.996 0.560 -5.292 1.00 0.00 C ATOM 818 O ARG A 54 8.005 1.228 -5.062 1.00 0.00 O ATOM 819 CB ARG A 54 8.331 -1.196 -6.469 1.00 0.00 C ATOM 820 CG ARG A 54 9.593 -1.119 -5.605 1.00 0.00 C ATOM 821 CD ARG A 54 10.707 -1.941 -6.256 1.00 0.00 C ATOM 822 NE ARG A 54 12.002 -1.308 -6.029 1.00 0.00 N ATOM 823 CZ ARG A 54 13.127 -1.869 -6.462 1.00 0.00 C ATOM 824 NH1 ARG A 54 13.087 -3.003 -7.106 1.00 0.00 N ATOM 825 NH2 ARG A 54 14.273 -1.285 -6.242 1.00 0.00 N ATOM 0 H ARG A 54 5.578 -2.317 -6.042 1.00 0.00 H new ATOM 0 HA ARG A 54 7.185 -1.481 -4.668 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.257 -2.179 -6.934 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.386 -0.465 -7.276 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.909 -0.082 -5.495 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.385 -1.497 -4.604 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.711 -2.951 -5.845 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.522 -2.033 -7.326 1.00 0.00 H new ATOM 0 HE ARG A 54 12.045 -0.420 -5.529 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.192 -3.461 -7.278 1.00 0.00 H new ATOM 0 HH12 ARG A 54 13.951 -3.432 -7.438 1.00 0.00 H new ATOM 0 HH21 ARG A 54 14.305 -0.399 -5.738 1.00 0.00 H new ATOM 0 HH22 ARG A 54 15.136 -1.715 -6.574 1.00 0.00 H new ATOM 839 N CYS A 55 5.768 1.073 -5.287 1.00 0.00 N ATOM 840 CA CYS A 55 5.534 2.484 -5.004 1.00 0.00 C ATOM 841 C CYS A 55 5.735 2.777 -3.523 1.00 0.00 C ATOM 842 O CYS A 55 6.491 3.675 -3.151 1.00 0.00 O ATOM 843 CB CYS A 55 4.103 2.856 -5.396 1.00 0.00 C ATOM 844 SG CYS A 55 3.973 4.649 -5.612 1.00 0.00 S ATOM 0 H CYS A 55 4.923 0.534 -5.475 1.00 0.00 H new ATOM 0 HA CYS A 55 6.246 3.073 -5.582 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.825 2.348 -6.320 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.407 2.522 -4.627 1.00 0.00 H new