USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=14 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= -12.7! C(o=-19!,f=-11!) USER MOD Set 1.2: A 23 THR OG1 : rot -54:sc= 0.034 USER MOD Set 1.3: A 46 ASN : amide:sc= -6.8! C(o=-19!,f=-20!) USER MOD Set 2.1: A 5 GLN : amide:sc= -3.57! C(o=-5.8!,f=-7.7!) USER MOD Set 2.2: A 6 HIS : no HD1:sc= -2.26! C(o=-5.8!,f=-8.6!) 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+ 166:sc= 0 (180deg=-0.0554) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.718! C(o=-0.72!,f=-0.7!) USER MOD Single : A 16 MET CE :methyl 177:sc= -0.418 (180deg=-0.474) USER MOD Single : A 17 LYS NZ :NH3+ -170:sc= -1.92! (180deg=-2.2!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -1.49 K(o=-1.5,f=-0.56) USER MOD Single : A 35 GLN : amide:sc= -6.26! C(o=-6.3!,f=-5.1!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 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 -75:sc= -0.423 USER MOD Single : A 47 ASN : amide:sc= -4.93! C(o=-4.9!,f=-5.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 130:sc= 0.0267 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LYS A 2 1.795 -5.223 -7.137 1.00 0.00 N ATOM 23 CA LYS A 2 2.571 -5.695 -6.000 1.00 0.00 C ATOM 24 C LYS A 2 3.110 -4.515 -5.199 1.00 0.00 C ATOM 25 O LYS A 2 3.212 -3.400 -5.710 1.00 0.00 O ATOM 26 CB LYS A 2 3.734 -6.560 -6.486 1.00 0.00 C ATOM 27 CG LYS A 2 4.748 -5.687 -7.229 1.00 0.00 C ATOM 28 CD LYS A 2 5.029 -6.290 -8.607 1.00 0.00 C ATOM 29 CE LYS A 2 6.358 -5.752 -9.141 1.00 0.00 C ATOM 30 NZ LYS A 2 7.359 -6.856 -9.182 1.00 0.00 N ATOM 0 HA LYS A 2 1.921 -6.290 -5.358 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.213 -7.051 -5.639 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.365 -7.347 -7.144 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.362 -4.673 -7.336 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.672 -5.617 -6.656 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.066 -7.377 -8.539 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.221 -6.041 -9.296 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.220 -5.335 -10.138 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.718 -4.944 -8.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.263 -6.492 -9.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.498 -7.234 -8.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.015 -7.613 -9.807 1.00 0.00 H new ATOM 44 N CYS A 3 3.451 -4.767 -3.942 1.00 0.00 N ATOM 45 CA CYS A 3 3.978 -3.717 -3.079 1.00 0.00 C ATOM 46 C CYS A 3 4.613 -4.323 -1.831 1.00 0.00 C ATOM 47 O CYS A 3 4.924 -5.512 -1.799 1.00 0.00 O ATOM 48 CB CYS A 3 2.851 -2.762 -2.676 1.00 0.00 C ATOM 49 SG CYS A 3 1.275 -3.392 -3.305 1.00 0.00 S ATOM 0 H CYS A 3 3.373 -5.683 -3.499 1.00 0.00 H new ATOM 0 HA CYS A 3 4.741 -3.164 -3.627 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.810 -2.667 -1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.043 -1.766 -3.076 1.00 0.00 H new ATOM 54 N TYR A 4 4.800 -3.498 -0.807 1.00 0.00 N ATOM 55 CA TYR A 4 5.398 -3.963 0.437 1.00 0.00 C ATOM 56 C TYR A 4 4.320 -4.391 1.417 1.00 0.00 C ATOM 57 O TYR A 4 3.768 -3.573 2.154 1.00 0.00 O ATOM 58 CB TYR A 4 6.241 -2.852 1.056 1.00 0.00 C ATOM 59 CG TYR A 4 7.559 -2.764 0.331 1.00 0.00 C ATOM 60 CD1 TYR A 4 8.570 -3.690 0.607 1.00 0.00 C ATOM 61 CD2 TYR A 4 7.769 -1.761 -0.622 1.00 0.00 C ATOM 62 CE1 TYR A 4 9.791 -3.615 -0.068 1.00 0.00 C ATOM 63 CE2 TYR A 4 8.992 -1.684 -1.298 1.00 0.00 C ATOM 64 CZ TYR A 4 10.004 -2.611 -1.020 1.00 0.00 C ATOM 65 OH TYR A 4 11.210 -2.537 -1.687 1.00 0.00 O ATOM 0 H TYR A 4 4.548 -2.510 -0.814 1.00 0.00 H new ATOM 0 HA TYR A 4 6.034 -4.820 0.216 1.00 0.00 H new ATOM 0 HB2 TYR A 4 5.713 -1.900 0.992 1.00 0.00 H new ATOM 0 HB3 TYR A 4 6.408 -3.053 2.114 1.00 0.00 H new ATOM 0 HD1 TYR A 4 8.407 -4.464 1.343 1.00 0.00 H new ATOM 0 HD2 TYR A 4 6.988 -1.047 -0.836 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.571 -4.332 0.145 1.00 0.00 H new ATOM 0 HE2 TYR A 4 9.155 -0.910 -2.034 1.00 0.00 H new ATOM 0 HH TYR A 4 11.192 -1.784 -2.314 1.00 0.00 H new ATOM 75 N GLN A 5 4.027 -5.680 1.419 1.00 0.00 N ATOM 76 CA GLN A 5 3.009 -6.220 2.314 1.00 0.00 C ATOM 77 C GLN A 5 3.653 -6.992 3.463 1.00 0.00 C ATOM 78 O GLN A 5 3.062 -7.141 4.532 1.00 0.00 O ATOM 79 CB GLN A 5 2.065 -7.142 1.541 1.00 0.00 C ATOM 80 CG GLN A 5 0.859 -7.491 2.416 1.00 0.00 C ATOM 81 CD GLN A 5 0.654 -9.002 2.441 1.00 0.00 C ATOM 82 OE1 GLN A 5 1.041 -9.666 3.402 1.00 0.00 O ATOM 83 NE2 GLN A 5 0.066 -9.586 1.435 1.00 0.00 N ATOM 0 H GLN A 5 4.474 -6.371 0.817 1.00 0.00 H new ATOM 0 HA GLN A 5 2.442 -5.386 2.728 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.733 -6.654 0.625 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.589 -8.051 1.246 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.014 -7.120 3.429 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.035 -7.001 2.030 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.254 -9.033 0.640 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.075 -10.596 1.443 1.00 0.00 H new ATOM 92 N HIS A 6 4.868 -7.479 3.233 1.00 0.00 N ATOM 93 CA HIS A 6 5.583 -8.232 4.257 1.00 0.00 C ATOM 94 C HIS A 6 7.027 -7.751 4.362 1.00 0.00 C ATOM 95 O HIS A 6 7.939 -8.543 4.596 1.00 0.00 O ATOM 96 CB HIS A 6 5.566 -9.723 3.917 1.00 0.00 C ATOM 97 CG HIS A 6 4.270 -10.329 4.382 1.00 0.00 C ATOM 98 ND1 HIS A 6 3.719 -10.031 5.618 1.00 0.00 N ATOM 99 CD2 HIS A 6 3.407 -11.217 3.790 1.00 0.00 C ATOM 100 CE1 HIS A 6 2.573 -10.728 5.730 1.00 0.00 C ATOM 101 NE2 HIS A 6 2.335 -11.467 4.642 1.00 0.00 N ATOM 0 H HIS A 6 5.374 -7.367 2.355 1.00 0.00 H new ATOM 0 HA HIS A 6 5.085 -8.072 5.213 1.00 0.00 H new ATOM 0 HB2 HIS A 6 5.680 -9.863 2.842 1.00 0.00 H new ATOM 0 HB3 HIS A 6 6.407 -10.225 4.395 1.00 0.00 H new ATOM 0 HD2 HIS A 6 3.540 -11.655 2.812 1.00 0.00 H new ATOM 0 HE1 HIS A 6 1.925 -10.694 6.593 1.00 0.00 H new ATOM 0 HE2 HIS A 6 1.539 -12.082 4.472 1.00 0.00 H new ATOM 109 N GLY A 7 7.227 -6.449 4.178 1.00 0.00 N ATOM 110 CA GLY A 7 8.567 -5.880 4.248 1.00 0.00 C ATOM 111 C GLY A 7 9.301 -6.091 2.930 1.00 0.00 C ATOM 112 O GLY A 7 10.337 -5.478 2.675 1.00 0.00 O ATOM 0 H GLY A 7 6.487 -5.775 3.981 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.506 -4.815 4.471 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.125 -6.345 5.061 1.00 0.00 H new ATOM 116 N LYS A 8 8.746 -6.962 2.093 1.00 0.00 N ATOM 117 CA LYS A 8 9.341 -7.253 0.796 1.00 0.00 C ATOM 118 C LYS A 8 8.294 -7.122 -0.304 1.00 0.00 C ATOM 119 O LYS A 8 7.129 -7.465 -0.106 1.00 0.00 O ATOM 120 CB LYS A 8 9.915 -8.671 0.785 1.00 0.00 C ATOM 121 CG LYS A 8 10.235 -9.105 2.217 1.00 0.00 C ATOM 122 CD LYS A 8 11.122 -10.351 2.184 1.00 0.00 C ATOM 123 CE LYS A 8 12.519 -9.971 1.689 1.00 0.00 C ATOM 124 NZ LYS A 8 12.773 -10.625 0.373 1.00 0.00 N ATOM 0 H LYS A 8 7.888 -7.477 2.290 1.00 0.00 H new ATOM 0 HA LYS A 8 10.144 -6.538 0.616 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.200 -9.360 0.336 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.817 -8.705 0.174 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.741 -8.299 2.749 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.313 -9.315 2.760 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.185 -10.792 3.179 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.685 -11.104 1.528 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.600 -8.888 1.591 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.271 -10.283 2.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.605 -10.191 -0.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.947 -11.640 0.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.944 -10.500 -0.242 1.00 0.00 H new ATOM 138 N VAL A 9 8.712 -6.622 -1.461 1.00 0.00 N ATOM 139 CA VAL A 9 7.792 -6.452 -2.576 1.00 0.00 C ATOM 140 C VAL A 9 7.120 -7.775 -2.920 1.00 0.00 C ATOM 141 O VAL A 9 7.712 -8.631 -3.577 1.00 0.00 O ATOM 142 CB VAL A 9 8.540 -5.926 -3.801 1.00 0.00 C ATOM 143 CG1 VAL A 9 7.552 -5.231 -4.739 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.604 -4.926 -3.351 1.00 0.00 C ATOM 0 H VAL A 9 9.671 -6.331 -1.649 1.00 0.00 H new ATOM 0 HA VAL A 9 7.028 -5.732 -2.283 1.00 0.00 H new ATOM 0 HB VAL A 9 9.016 -6.755 -4.324 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.083 -4.855 -5.613 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.789 -5.942 -5.056 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.078 -4.400 -4.217 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.140 -4.548 -4.222 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.126 -4.096 -2.831 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.306 -5.419 -2.679 1.00 0.00 H new ATOM 154 N VAL A 10 5.880 -7.938 -2.472 1.00 0.00 N ATOM 155 CA VAL A 10 5.143 -9.168 -2.743 1.00 0.00 C ATOM 156 C VAL A 10 3.748 -8.859 -3.273 1.00 0.00 C ATOM 157 O VAL A 10 3.214 -7.771 -3.052 1.00 0.00 O ATOM 158 CB VAL A 10 5.032 -10.002 -1.467 1.00 0.00 C ATOM 159 CG1 VAL A 10 6.431 -10.402 -0.994 1.00 0.00 C ATOM 160 CG2 VAL A 10 4.344 -9.173 -0.380 1.00 0.00 C ATOM 0 H VAL A 10 5.369 -7.244 -1.926 1.00 0.00 H new ATOM 0 HA VAL A 10 5.687 -9.731 -3.501 1.00 0.00 H new ATOM 0 HB VAL A 10 4.448 -10.900 -1.668 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.351 -10.997 -0.084 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.923 -10.989 -1.769 1.00 0.00 H new ATOM 0 HG13 VAL A 10 7.017 -9.505 -0.791 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.263 -9.764 0.532 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.931 -8.276 -0.180 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.348 -8.887 -0.717 1.00 0.00 H new ATOM 170 N THR A 11 3.163 -9.826 -3.971 1.00 0.00 N ATOM 171 CA THR A 11 1.828 -9.653 -4.529 1.00 0.00 C ATOM 172 C THR A 11 0.772 -9.836 -3.445 1.00 0.00 C ATOM 173 O THR A 11 0.509 -10.953 -3.001 1.00 0.00 O ATOM 174 CB THR A 11 1.595 -10.667 -5.652 1.00 0.00 C ATOM 175 OG1 THR A 11 0.198 -10.864 -5.828 1.00 0.00 O ATOM 176 CG2 THR A 11 2.259 -11.996 -5.289 1.00 0.00 C ATOM 0 H THR A 11 3.589 -10.732 -4.163 1.00 0.00 H new ATOM 0 HA THR A 11 1.748 -8.644 -4.933 1.00 0.00 H new ATOM 0 HB THR A 11 2.028 -10.290 -6.578 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.047 -11.512 -6.548 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.092 -12.717 -6.090 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.330 -11.843 -5.156 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.829 -12.377 -4.363 1.00 0.00 H new ATOM 184 N CYS A 12 0.176 -8.727 -3.021 1.00 0.00 N ATOM 185 CA CYS A 12 -0.848 -8.768 -1.983 1.00 0.00 C ATOM 186 C CYS A 12 -2.024 -9.637 -2.415 1.00 0.00 C ATOM 187 O CYS A 12 -1.894 -10.479 -3.304 1.00 0.00 O ATOM 188 CB CYS A 12 -1.340 -7.352 -1.686 1.00 0.00 C ATOM 189 SG CYS A 12 -0.208 -6.156 -2.437 1.00 0.00 S ATOM 0 H CYS A 12 0.382 -7.794 -3.377 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.409 -9.200 -1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.347 -7.214 -2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.395 -7.192 -0.609 1.00 0.00 H new ATOM 194 N HIS A 13 -3.173 -9.427 -1.778 1.00 0.00 N ATOM 195 CA HIS A 13 -4.367 -10.198 -2.102 1.00 0.00 C ATOM 196 C HIS A 13 -4.521 -10.344 -3.612 1.00 0.00 C ATOM 197 O HIS A 13 -4.027 -9.517 -4.379 1.00 0.00 O ATOM 198 CB HIS A 13 -5.607 -9.509 -1.527 1.00 0.00 C ATOM 199 CG HIS A 13 -5.200 -8.607 -0.394 1.00 0.00 C ATOM 200 ND1 HIS A 13 -4.851 -9.098 0.855 1.00 0.00 N ATOM 201 CD2 HIS A 13 -5.085 -7.242 -0.306 1.00 0.00 C ATOM 202 CE1 HIS A 13 -4.546 -8.044 1.634 1.00 0.00 C ATOM 203 NE2 HIS A 13 -4.673 -6.888 0.976 1.00 0.00 N ATOM 0 H HIS A 13 -3.301 -8.735 -1.040 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.264 -11.190 -1.662 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.108 -8.931 -2.304 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.320 -10.255 -1.174 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.284 -6.548 -1.109 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -4.236 -8.123 2.666 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -4.504 -5.948 1.336 1.00 0.00 H new ATOM 211 N ARG A 14 -5.210 -11.400 -4.031 1.00 0.00 N ATOM 212 CA ARG A 14 -5.425 -11.646 -5.451 1.00 0.00 C ATOM 213 C ARG A 14 -6.604 -10.825 -5.961 1.00 0.00 C ATOM 214 O ARG A 14 -7.428 -11.319 -6.732 1.00 0.00 O ATOM 215 CB ARG A 14 -5.699 -13.134 -5.687 1.00 0.00 C ATOM 216 CG ARG A 14 -4.507 -13.958 -5.194 1.00 0.00 C ATOM 217 CD ARG A 14 -4.494 -15.312 -5.907 1.00 0.00 C ATOM 218 NE ARG A 14 -3.807 -16.308 -5.091 1.00 0.00 N ATOM 219 CZ ARG A 14 -4.481 -17.164 -4.329 1.00 0.00 C ATOM 220 NH1 ARG A 14 -5.785 -17.125 -4.293 1.00 0.00 N ATOM 221 NH2 ARG A 14 -3.838 -18.047 -3.613 1.00 0.00 N ATOM 0 H ARG A 14 -5.627 -12.095 -3.411 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.527 -11.351 -5.993 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.605 -13.435 -5.161 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.869 -13.319 -6.748 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.577 -13.424 -5.388 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.573 -14.103 -4.116 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.516 -15.636 -6.105 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.997 -15.217 -6.872 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.788 -16.348 -5.106 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.290 -16.436 -4.851 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.299 -17.783 -3.707 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.819 -18.080 -3.638 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.355 -18.704 -3.028 1.00 0.00 H new ATOM 235 N ASP A 15 -6.684 -9.571 -5.524 1.00 0.00 N ATOM 236 CA ASP A 15 -7.773 -8.699 -5.946 1.00 0.00 C ATOM 237 C ASP A 15 -7.397 -7.229 -5.775 1.00 0.00 C ATOM 238 O ASP A 15 -8.169 -6.339 -6.130 1.00 0.00 O ATOM 239 CB ASP A 15 -9.029 -9.003 -5.128 1.00 0.00 C ATOM 240 CG ASP A 15 -10.273 -8.795 -5.986 1.00 0.00 C ATOM 241 OD1 ASP A 15 -10.238 -7.928 -6.843 1.00 0.00 O ATOM 242 OD2 ASP A 15 -11.241 -9.507 -5.772 1.00 0.00 O ATOM 0 H ASP A 15 -6.015 -9.141 -4.885 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.967 -8.886 -7.002 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.996 -10.030 -4.764 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.068 -8.355 -4.252 1.00 0.00 H new ATOM 247 N MET A 16 -6.211 -6.978 -5.228 1.00 0.00 N ATOM 248 CA MET A 16 -5.758 -5.609 -5.020 1.00 0.00 C ATOM 249 C MET A 16 -5.343 -4.973 -6.345 1.00 0.00 C ATOM 250 O MET A 16 -4.692 -5.609 -7.175 1.00 0.00 O ATOM 251 CB MET A 16 -4.583 -5.594 -4.033 1.00 0.00 C ATOM 252 CG MET A 16 -3.254 -5.583 -4.793 1.00 0.00 C ATOM 253 SD MET A 16 -2.941 -3.920 -5.436 1.00 0.00 S ATOM 254 CE MET A 16 -1.272 -4.230 -6.063 1.00 0.00 C ATOM 0 H MET A 16 -5.554 -7.696 -4.924 1.00 0.00 H new ATOM 0 HA MET A 16 -6.581 -5.028 -4.604 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.650 -4.716 -3.390 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.632 -6.469 -3.384 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.442 -5.888 -4.132 1.00 0.00 H new ATOM 0 HG3 MET A 16 -3.285 -6.301 -5.612 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.898 -3.335 -6.559 1.00 0.00 H new ATOM 0 HE2 MET A 16 -0.614 -4.487 -5.233 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.298 -5.055 -6.775 1.00 0.00 H new ATOM 264 N LYS A 17 -5.725 -3.716 -6.536 1.00 0.00 N ATOM 265 CA LYS A 17 -5.388 -3.003 -7.763 1.00 0.00 C ATOM 266 C LYS A 17 -4.669 -1.698 -7.435 1.00 0.00 C ATOM 267 O LYS A 17 -4.406 -0.884 -8.320 1.00 0.00 O ATOM 268 CB LYS A 17 -6.660 -2.702 -8.560 1.00 0.00 C ATOM 269 CG LYS A 17 -7.252 -4.008 -9.095 1.00 0.00 C ATOM 270 CD LYS A 17 -8.386 -3.694 -10.073 1.00 0.00 C ATOM 271 CE LYS A 17 -7.887 -3.863 -11.509 1.00 0.00 C ATOM 272 NZ LYS A 17 -6.495 -3.341 -11.614 1.00 0.00 N ATOM 0 H LYS A 17 -6.265 -3.172 -5.863 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.728 -3.632 -8.361 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.387 -2.194 -7.926 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.433 -2.029 -9.386 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.479 -4.592 -9.594 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.627 -4.614 -8.270 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.231 -4.358 -9.891 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.741 -2.675 -9.918 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.915 -4.915 -11.794 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.541 -3.328 -12.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.215 -3.297 -12.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.449 -2.388 -11.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.848 -3.973 -11.101 1.00 0.00 H new ATOM 286 N PHE A 18 -4.358 -1.506 -6.157 1.00 0.00 N ATOM 287 CA PHE A 18 -3.673 -0.294 -5.721 1.00 0.00 C ATOM 288 C PHE A 18 -2.938 -0.531 -4.408 1.00 0.00 C ATOM 289 O PHE A 18 -3.464 -1.168 -3.495 1.00 0.00 O ATOM 290 CB PHE A 18 -4.682 0.840 -5.531 1.00 0.00 C ATOM 291 CG PHE A 18 -5.371 1.135 -6.842 1.00 0.00 C ATOM 292 CD1 PHE A 18 -6.432 0.329 -7.274 1.00 0.00 C ATOM 293 CD2 PHE A 18 -4.949 2.214 -7.626 1.00 0.00 C ATOM 294 CE1 PHE A 18 -7.070 0.604 -8.490 1.00 0.00 C ATOM 295 CE2 PHE A 18 -5.587 2.489 -8.842 1.00 0.00 C ATOM 296 CZ PHE A 18 -6.647 1.684 -9.273 1.00 0.00 C ATOM 0 H PHE A 18 -4.567 -2.168 -5.410 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.950 -0.020 -6.489 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.418 0.562 -4.777 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.175 1.733 -5.167 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -6.758 -0.504 -6.669 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.131 2.835 -7.293 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.888 -0.017 -8.823 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.261 3.322 -9.447 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.139 1.896 -10.211 1.00 0.00 H new ATOM 306 N CYS A 19 -1.730 0.007 -4.316 1.00 0.00 N ATOM 307 CA CYS A 19 -0.934 -0.126 -3.104 1.00 0.00 C ATOM 308 C CYS A 19 -0.987 1.184 -2.333 1.00 0.00 C ATOM 309 O CYS A 19 -0.962 2.258 -2.932 1.00 0.00 O ATOM 310 CB CYS A 19 0.521 -0.460 -3.447 1.00 0.00 C ATOM 311 SG CYS A 19 0.580 -1.925 -4.509 1.00 0.00 S ATOM 0 H CYS A 19 -1.281 0.538 -5.063 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.340 -0.936 -2.498 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.988 0.385 -3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.088 -0.639 -2.533 1.00 0.00 H new ATOM 316 N TYR A 20 -1.071 1.106 -1.011 1.00 0.00 N ATOM 317 CA TYR A 20 -1.137 2.321 -0.216 1.00 0.00 C ATOM 318 C TYR A 20 -0.232 2.241 1.004 1.00 0.00 C ATOM 319 O TYR A 20 -0.017 1.170 1.571 1.00 0.00 O ATOM 320 CB TYR A 20 -2.574 2.576 0.237 1.00 0.00 C ATOM 321 CG TYR A 20 -2.946 1.587 1.316 1.00 0.00 C ATOM 322 CD1 TYR A 20 -2.467 1.762 2.620 1.00 0.00 C ATOM 323 CD2 TYR A 20 -3.766 0.494 1.012 1.00 0.00 C ATOM 324 CE1 TYR A 20 -2.809 0.844 3.620 1.00 0.00 C ATOM 325 CE2 TYR A 20 -4.108 -0.424 2.012 1.00 0.00 C ATOM 326 CZ TYR A 20 -3.630 -0.249 3.317 1.00 0.00 C ATOM 327 OH TYR A 20 -3.967 -1.154 4.302 1.00 0.00 O ATOM 0 H TYR A 20 -1.095 0.236 -0.479 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.795 3.143 -0.844 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.673 3.594 0.613 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.255 2.481 -0.609 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.834 2.605 2.854 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.135 0.359 0.006 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.439 0.979 4.626 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.741 -1.267 1.777 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.543 -1.850 3.923 1.00 0.00 H new ATOM 337 N HIS A 21 0.286 3.395 1.404 1.00 0.00 N ATOM 338 CA HIS A 21 1.161 3.476 2.565 1.00 0.00 C ATOM 339 C HIS A 21 0.465 4.223 3.696 1.00 0.00 C ATOM 340 O HIS A 21 0.424 5.453 3.706 1.00 0.00 O ATOM 341 CB HIS A 21 2.456 4.199 2.193 1.00 0.00 C ATOM 342 CG HIS A 21 3.578 3.688 3.053 1.00 0.00 C ATOM 343 ND1 HIS A 21 4.910 3.889 2.728 1.00 0.00 N ATOM 344 CD2 HIS A 21 3.582 2.983 4.231 1.00 0.00 C ATOM 345 CE1 HIS A 21 5.654 3.314 3.692 1.00 0.00 C ATOM 346 NE2 HIS A 21 4.894 2.747 4.632 1.00 0.00 N ATOM 0 H HIS A 21 0.115 4.288 0.941 1.00 0.00 H new ATOM 0 HA HIS A 21 1.396 2.465 2.897 1.00 0.00 H new ATOM 0 HB2 HIS A 21 2.687 4.036 1.140 1.00 0.00 H new ATOM 0 HB3 HIS A 21 2.338 5.274 2.331 1.00 0.00 H new ATOM 0 HD2 HIS A 21 2.701 2.660 4.766 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.734 3.312 3.703 1.00 0.00 H new ATOM 0 HE2 HIS A 21 5.207 2.248 5.465 1.00 0.00 H new ATOM 354 N ASN A 22 -0.087 3.474 4.643 1.00 0.00 N ATOM 355 CA ASN A 22 -0.787 4.082 5.767 1.00 0.00 C ATOM 356 C ASN A 22 0.201 4.567 6.821 1.00 0.00 C ATOM 357 O ASN A 22 1.151 3.865 7.168 1.00 0.00 O ATOM 358 CB ASN A 22 -1.748 3.070 6.395 1.00 0.00 C ATOM 359 CG ASN A 22 -2.264 3.596 7.729 1.00 0.00 C ATOM 360 OD1 ASN A 22 -2.606 2.814 8.616 1.00 0.00 O ATOM 361 ND2 ASN A 22 -2.340 4.884 7.927 1.00 0.00 N ATOM 0 H ASN A 22 -0.064 2.454 4.656 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.351 4.938 5.395 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.584 2.884 5.721 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.240 2.117 6.543 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.683 5.244 8.818 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.056 5.531 7.191 1.00 0.00 H new ATOM 368 N THR A 23 -0.032 5.774 7.326 1.00 0.00 N ATOM 369 CA THR A 23 0.840 6.348 8.341 1.00 0.00 C ATOM 370 C THR A 23 0.126 6.394 9.687 1.00 0.00 C ATOM 371 O THR A 23 0.765 6.448 10.738 1.00 0.00 O ATOM 372 CB THR A 23 1.254 7.764 7.931 1.00 0.00 C ATOM 373 OG1 THR A 23 0.144 8.639 8.070 1.00 0.00 O ATOM 374 CG2 THR A 23 1.723 7.758 6.476 1.00 0.00 C ATOM 0 H THR A 23 -0.813 6.370 7.050 1.00 0.00 H new ATOM 0 HA THR A 23 1.728 5.723 8.432 1.00 0.00 H new ATOM 0 HB THR A 23 2.068 8.105 8.571 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.618 8.283 7.567 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.018 8.766 6.185 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.575 7.086 6.371 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.911 7.417 5.833 1.00 0.00 H new ATOM 382 N GLY A 24 -1.203 6.369 9.646 1.00 0.00 N ATOM 383 CA GLY A 24 -1.994 6.407 10.869 1.00 0.00 C ATOM 384 C GLY A 24 -1.776 7.716 11.618 1.00 0.00 C ATOM 385 O GLY A 24 -0.698 7.962 12.160 1.00 0.00 O ATOM 0 H GLY A 24 -1.750 6.323 8.786 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.051 6.294 10.627 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.722 5.568 11.509 1.00 0.00 H new ATOM 557 N LEU A 34 1.871 0.548 8.422 1.00 0.00 N ATOM 558 CA LEU A 34 0.668 -0.179 8.035 1.00 0.00 C ATOM 559 C LEU A 34 0.508 -0.186 6.519 1.00 0.00 C ATOM 560 O LEU A 34 -0.583 0.049 5.998 1.00 0.00 O ATOM 561 CB LEU A 34 -0.560 0.465 8.683 1.00 0.00 C ATOM 562 CG LEU A 34 -0.856 -0.234 10.012 1.00 0.00 C ATOM 563 CD1 LEU A 34 -1.457 0.772 10.997 1.00 0.00 C ATOM 564 CD2 LEU A 34 -1.849 -1.375 9.780 1.00 0.00 C ATOM 0 HA LEU A 34 0.760 -1.209 8.379 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.382 1.527 8.849 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.420 0.386 8.018 1.00 0.00 H new ATOM 0 HG LEU A 34 0.070 -0.636 10.423 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.668 0.273 11.943 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.750 1.584 11.164 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.382 1.176 10.586 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.059 -1.872 10.727 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.775 -0.974 9.367 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.421 -2.093 9.080 1.00 0.00 H new ATOM 576 N GLN A 35 1.601 -0.462 5.815 1.00 0.00 N ATOM 577 CA GLN A 35 1.572 -0.501 4.355 1.00 0.00 C ATOM 578 C GLN A 35 0.855 -1.755 3.868 1.00 0.00 C ATOM 579 O GLN A 35 1.203 -2.872 4.252 1.00 0.00 O ATOM 580 CB GLN A 35 2.998 -0.478 3.799 1.00 0.00 C ATOM 581 CG GLN A 35 3.908 -1.341 4.676 1.00 0.00 C ATOM 582 CD GLN A 35 5.192 -1.678 3.926 1.00 0.00 C ATOM 583 OE1 GLN A 35 5.826 -2.695 4.205 1.00 0.00 O ATOM 584 NE2 GLN A 35 5.614 -0.880 2.983 1.00 0.00 N ATOM 0 H GLN A 35 2.513 -0.661 6.227 1.00 0.00 H new ATOM 0 HA GLN A 35 1.032 0.376 3.999 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.005 -0.850 2.774 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.370 0.546 3.769 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.145 -0.812 5.599 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.391 -2.258 4.958 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.086 -0.038 2.754 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.471 -1.099 2.475 1.00 0.00 H new ATOM 593 N GLY A 36 -0.149 -1.560 3.019 1.00 0.00 N ATOM 594 CA GLY A 36 -0.915 -2.678 2.481 1.00 0.00 C ATOM 595 C GLY A 36 -1.591 -2.286 1.172 1.00 0.00 C ATOM 596 O GLY A 36 -1.651 -1.107 0.822 1.00 0.00 O ATOM 0 H GLY A 36 -0.450 -0.643 2.690 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -0.256 -3.531 2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.667 -2.992 3.205 1.00 0.00 H new ATOM 600 N CYS A 37 -2.095 -3.281 0.450 1.00 0.00 N ATOM 601 CA CYS A 37 -2.761 -3.023 -0.822 1.00 0.00 C ATOM 602 C CYS A 37 -4.253 -3.305 -0.717 1.00 0.00 C ATOM 603 O CYS A 37 -4.726 -3.850 0.280 1.00 0.00 O ATOM 604 CB CYS A 37 -2.153 -3.904 -1.912 1.00 0.00 C ATOM 605 SG CYS A 37 -0.516 -4.461 -1.384 1.00 0.00 S ATOM 0 H CYS A 37 -2.056 -4.264 0.720 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.620 -1.973 -1.077 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.797 -4.762 -2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.077 -3.347 -2.846 1.00 0.00 H new ATOM 610 N SER A 38 -4.990 -2.929 -1.756 1.00 0.00 N ATOM 611 CA SER A 38 -6.433 -3.149 -1.773 1.00 0.00 C ATOM 612 C SER A 38 -7.010 -2.839 -3.148 1.00 0.00 C ATOM 613 O SER A 38 -6.318 -2.311 -4.019 1.00 0.00 O ATOM 614 CB SER A 38 -7.107 -2.264 -0.724 1.00 0.00 C ATOM 615 OG SER A 38 -8.247 -2.936 -0.207 1.00 0.00 O ATOM 0 H SER A 38 -4.618 -2.475 -2.590 1.00 0.00 H new ATOM 0 HA SER A 38 -6.623 -4.197 -1.543 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.408 -2.037 0.081 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.401 -1.313 -1.168 1.00 0.00 H new ATOM 0 HG SER A 38 -8.681 -2.373 0.467 1.00 0.00 H new ATOM 621 N SER A 39 -8.283 -3.172 -3.337 1.00 0.00 N ATOM 622 CA SER A 39 -8.947 -2.927 -4.612 1.00 0.00 C ATOM 623 C SER A 39 -9.470 -1.495 -4.677 1.00 0.00 C ATOM 624 O SER A 39 -9.342 -0.824 -5.701 1.00 0.00 O ATOM 625 CB SER A 39 -10.109 -3.905 -4.794 1.00 0.00 C ATOM 626 OG SER A 39 -10.894 -3.497 -5.907 1.00 0.00 O ATOM 0 H SER A 39 -8.872 -3.609 -2.628 1.00 0.00 H new ATOM 0 HA SER A 39 -8.221 -3.074 -5.412 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.729 -4.914 -4.952 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.721 -3.933 -3.893 1.00 0.00 H new ATOM 0 HG SER A 39 -11.639 -4.122 -6.028 1.00 0.00 H new ATOM 632 N SER A 40 -10.058 -1.034 -3.577 1.00 0.00 N ATOM 633 CA SER A 40 -10.595 0.322 -3.522 1.00 0.00 C ATOM 634 C SER A 40 -9.926 1.119 -2.406 1.00 0.00 C ATOM 635 O SER A 40 -10.441 1.197 -1.290 1.00 0.00 O ATOM 636 CB SER A 40 -12.106 0.280 -3.285 1.00 0.00 C ATOM 637 OG SER A 40 -12.653 1.571 -3.516 1.00 0.00 O ATOM 0 H SER A 40 -10.174 -1.573 -2.719 1.00 0.00 H new ATOM 0 HA SER A 40 -10.391 0.810 -4.475 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.570 -0.449 -3.950 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.317 -0.040 -2.265 1.00 0.00 H new ATOM 0 HG SER A 40 -13.621 1.548 -3.367 1.00 0.00 H new ATOM 643 N CYS A 41 -8.776 1.711 -2.715 1.00 0.00 N ATOM 644 CA CYS A 41 -8.047 2.502 -1.730 1.00 0.00 C ATOM 645 C CYS A 41 -8.563 3.938 -1.714 1.00 0.00 C ATOM 646 O CYS A 41 -8.803 4.532 -2.765 1.00 0.00 O ATOM 647 CB CYS A 41 -6.553 2.495 -2.054 1.00 0.00 C ATOM 648 SG CYS A 41 -5.662 3.472 -0.819 1.00 0.00 S ATOM 0 H CYS A 41 -8.332 1.659 -3.632 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.203 2.060 -0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.177 1.472 -2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.384 2.906 -3.049 1.00 0.00 H new ATOM 653 N SER A 42 -8.739 4.487 -0.516 1.00 0.00 N ATOM 654 CA SER A 42 -9.234 5.851 -0.376 1.00 0.00 C ATOM 655 C SER A 42 -8.116 6.793 0.060 1.00 0.00 C ATOM 656 O SER A 42 -7.842 6.936 1.252 1.00 0.00 O ATOM 657 CB SER A 42 -10.364 5.891 0.652 1.00 0.00 C ATOM 658 OG SER A 42 -11.614 5.871 -0.025 1.00 0.00 O ATOM 0 H SER A 42 -8.548 4.012 0.366 1.00 0.00 H new ATOM 0 HA SER A 42 -9.608 6.179 -1.346 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.289 5.038 1.326 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.283 6.789 1.264 1.00 0.00 H new ATOM 0 HG SER A 42 -12.342 5.895 0.631 1.00 0.00 H new ATOM 664 N GLU A 43 -7.473 7.436 -0.912 1.00 0.00 N ATOM 665 CA GLU A 43 -6.389 8.365 -0.612 1.00 0.00 C ATOM 666 C GLU A 43 -6.763 9.262 0.565 1.00 0.00 C ATOM 667 O GLU A 43 -7.894 9.739 0.656 1.00 0.00 O ATOM 668 CB GLU A 43 -6.084 9.234 -1.835 1.00 0.00 C ATOM 669 CG GLU A 43 -6.231 8.401 -3.110 1.00 0.00 C ATOM 670 CD GLU A 43 -7.664 8.478 -3.623 1.00 0.00 C ATOM 671 OE1 GLU A 43 -8.535 8.826 -2.842 1.00 0.00 O ATOM 672 OE2 GLU A 43 -7.871 8.186 -4.789 1.00 0.00 O ATOM 0 H GLU A 43 -7.682 7.332 -1.905 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.505 7.784 -0.350 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.763 10.086 -1.866 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.073 9.634 -1.765 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.543 8.765 -3.873 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.964 7.364 -2.909 1.00 0.00 H new ATOM 679 N THR A 44 -5.807 9.490 1.461 1.00 0.00 N ATOM 680 CA THR A 44 -6.051 10.337 2.625 1.00 0.00 C ATOM 681 C THR A 44 -4.739 10.676 3.329 1.00 0.00 C ATOM 682 O THR A 44 -3.817 9.863 3.373 1.00 0.00 O ATOM 683 CB THR A 44 -6.989 9.624 3.607 1.00 0.00 C ATOM 684 OG1 THR A 44 -7.222 8.296 3.161 1.00 0.00 O ATOM 685 CG2 THR A 44 -8.319 10.377 3.685 1.00 0.00 C ATOM 0 H THR A 44 -4.864 9.104 1.405 1.00 0.00 H new ATOM 0 HA THR A 44 -6.517 11.261 2.283 1.00 0.00 H new ATOM 0 HB THR A 44 -6.528 9.600 4.594 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.841 8.310 2.402 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.984 9.869 4.383 1.00 0.00 H new ATOM 0 HG22 THR A 44 -8.141 11.396 4.029 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.781 10.403 2.698 1.00 0.00 H new ATOM 693 N GLU A 45 -4.667 11.885 3.880 1.00 0.00 N ATOM 694 CA GLU A 45 -3.466 12.328 4.582 1.00 0.00 C ATOM 695 C GLU A 45 -2.939 11.226 5.493 1.00 0.00 C ATOM 696 O GLU A 45 -1.768 11.229 5.875 1.00 0.00 O ATOM 697 CB GLU A 45 -3.777 13.574 5.413 1.00 0.00 C ATOM 698 CG GLU A 45 -4.772 13.218 6.520 1.00 0.00 C ATOM 699 CD GLU A 45 -5.328 14.491 7.150 1.00 0.00 C ATOM 700 OE1 GLU A 45 -5.026 15.559 6.644 1.00 0.00 O ATOM 701 OE2 GLU A 45 -6.047 14.379 8.129 1.00 0.00 O ATOM 0 H GLU A 45 -5.421 12.571 3.854 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.703 12.566 3.841 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.860 13.971 5.848 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.191 14.355 4.775 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.586 12.620 6.110 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.281 12.610 7.280 1.00 0.00 H new ATOM 708 N ASN A 46 -3.809 10.284 5.836 1.00 0.00 N ATOM 709 CA ASN A 46 -3.423 9.176 6.701 1.00 0.00 C ATOM 710 C ASN A 46 -3.044 7.962 5.863 1.00 0.00 C ATOM 711 O ASN A 46 -2.131 7.213 6.210 1.00 0.00 O ATOM 712 CB ASN A 46 -4.580 8.815 7.634 1.00 0.00 C ATOM 713 CG ASN A 46 -4.240 7.558 8.425 1.00 0.00 C ATOM 714 OD1 ASN A 46 -3.113 7.066 8.356 1.00 0.00 O ATOM 715 ND2 ASN A 46 -5.152 7.005 9.177 1.00 0.00 N ATOM 0 H ASN A 46 -4.782 10.265 5.530 1.00 0.00 H new ATOM 0 HA ASN A 46 -2.562 9.480 7.296 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.779 9.641 8.317 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -5.489 8.655 7.054 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.932 6.163 9.709 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -6.085 7.415 9.232 1.00 0.00 H new ATOM 722 N ASN A 47 -3.751 7.781 4.754 1.00 0.00 N ATOM 723 CA ASN A 47 -3.485 6.661 3.861 1.00 0.00 C ATOM 724 C ASN A 47 -3.431 7.145 2.416 1.00 0.00 C ATOM 725 O ASN A 47 -4.396 7.711 1.904 1.00 0.00 O ATOM 726 CB ASN A 47 -4.573 5.596 4.016 1.00 0.00 C ATOM 727 CG ASN A 47 -4.650 4.735 2.759 1.00 0.00 C ATOM 728 OD1 ASN A 47 -4.207 3.587 2.763 1.00 0.00 O ATOM 729 ND2 ASN A 47 -5.192 5.224 1.678 1.00 0.00 N ATOM 0 H ASN A 47 -4.510 8.393 4.453 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.522 6.223 4.123 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -4.358 4.970 4.882 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.536 6.073 4.198 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.249 4.655 0.834 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -5.559 6.176 1.677 1.00 0.00 H new ATOM 736 N LYS A 48 -2.291 6.928 1.768 1.00 0.00 N ATOM 737 CA LYS A 48 -2.117 7.355 0.385 1.00 0.00 C ATOM 738 C LYS A 48 -2.035 6.148 -0.544 1.00 0.00 C ATOM 739 O LYS A 48 -1.346 5.176 -0.246 1.00 0.00 O ATOM 740 CB LYS A 48 -0.845 8.197 0.266 1.00 0.00 C ATOM 741 CG LYS A 48 -0.698 9.062 1.519 1.00 0.00 C ATOM 742 CD LYS A 48 0.244 10.234 1.232 1.00 0.00 C ATOM 743 CE LYS A 48 1.132 10.483 2.453 1.00 0.00 C ATOM 744 NZ LYS A 48 1.620 11.891 2.435 1.00 0.00 N ATOM 0 H LYS A 48 -1.480 6.463 2.175 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.978 7.955 0.091 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.025 7.550 0.152 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.893 8.827 -0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.673 9.435 1.831 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.308 8.463 2.342 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.860 10.015 0.360 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.332 11.129 0.999 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.571 10.293 3.368 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.977 9.794 2.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.223 12.060 3.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.170 12.057 1.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.808 12.540 2.460 1.00 0.00 H new ATOM 758 N CYS A 49 -2.751 6.216 -1.663 1.00 0.00 N ATOM 759 CA CYS A 49 -2.763 5.118 -2.627 1.00 0.00 C ATOM 760 C CYS A 49 -1.893 5.443 -3.839 1.00 0.00 C ATOM 761 O CYS A 49 -1.872 6.577 -4.318 1.00 0.00 O ATOM 762 CB CYS A 49 -4.197 4.848 -3.082 1.00 0.00 C ATOM 763 SG CYS A 49 -5.337 5.243 -1.732 1.00 0.00 S ATOM 0 H CYS A 49 -3.328 7.015 -1.925 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.357 4.231 -2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.432 5.450 -3.960 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.308 3.803 -3.373 1.00 0.00 H new ATOM 768 N CYS A 50 -1.178 4.433 -4.328 1.00 0.00 N ATOM 769 CA CYS A 50 -0.305 4.608 -5.486 1.00 0.00 C ATOM 770 C CYS A 50 -0.370 3.383 -6.395 1.00 0.00 C ATOM 771 O CYS A 50 -0.240 2.250 -5.933 1.00 0.00 O ATOM 772 CB CYS A 50 1.137 4.812 -5.022 1.00 0.00 C ATOM 773 SG CYS A 50 1.436 3.802 -3.554 1.00 0.00 S ATOM 0 H CYS A 50 -1.185 3.489 -3.943 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.641 5.483 -6.042 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.830 4.535 -5.816 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.314 5.864 -4.797 1.00 0.00 H new ATOM 778 N SER A 51 -0.570 3.618 -7.688 1.00 0.00 N ATOM 779 CA SER A 51 -0.646 2.522 -8.648 1.00 0.00 C ATOM 780 C SER A 51 0.602 2.487 -9.525 1.00 0.00 C ATOM 781 O SER A 51 0.518 2.249 -10.731 1.00 0.00 O ATOM 782 CB SER A 51 -1.884 2.684 -9.529 1.00 0.00 C ATOM 783 OG SER A 51 -2.376 1.398 -9.887 1.00 0.00 O ATOM 0 H SER A 51 -0.681 4.548 -8.092 1.00 0.00 H new ATOM 0 HA SER A 51 -0.713 1.586 -8.094 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.652 3.245 -8.997 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.636 3.254 -10.425 1.00 0.00 H new ATOM 0 HG SER A 51 -3.338 1.353 -9.705 1.00 0.00 H new ATOM 789 N THR A 52 1.759 2.723 -8.915 1.00 0.00 N ATOM 790 CA THR A 52 3.016 2.712 -9.653 1.00 0.00 C ATOM 791 C THR A 52 3.883 1.536 -9.215 1.00 0.00 C ATOM 792 O THR A 52 5.103 1.554 -9.383 1.00 0.00 O ATOM 793 CB THR A 52 3.774 4.022 -9.422 1.00 0.00 C ATOM 794 OG1 THR A 52 2.859 5.029 -9.016 1.00 0.00 O ATOM 795 CG2 THR A 52 4.468 4.450 -10.716 1.00 0.00 C ATOM 0 H THR A 52 1.852 2.923 -7.919 1.00 0.00 H new ATOM 0 HA THR A 52 2.790 2.608 -10.714 1.00 0.00 H new ATOM 0 HB THR A 52 4.524 3.876 -8.645 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.342 5.868 -8.866 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.007 5.383 -10.549 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.170 3.676 -11.026 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.722 4.597 -11.497 1.00 0.00 H new ATOM 803 N ASP A 53 3.244 0.515 -8.656 1.00 0.00 N ATOM 804 CA ASP A 53 3.963 -0.669 -8.198 1.00 0.00 C ATOM 805 C ASP A 53 5.052 -0.285 -7.201 1.00 0.00 C ATOM 806 O ASP A 53 5.575 0.829 -7.236 1.00 0.00 O ATOM 807 CB ASP A 53 4.593 -1.387 -9.393 1.00 0.00 C ATOM 808 CG ASP A 53 3.940 -2.751 -9.590 1.00 0.00 C ATOM 809 OD1 ASP A 53 2.724 -2.822 -9.512 1.00 0.00 O ATOM 810 OD2 ASP A 53 4.665 -3.706 -9.815 1.00 0.00 O ATOM 0 H ASP A 53 2.235 0.482 -8.509 1.00 0.00 H new ATOM 0 HA ASP A 53 3.255 -1.334 -7.704 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.473 -0.785 -10.293 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.664 -1.508 -9.231 1.00 0.00 H new ATOM 815 N ARG A 54 5.388 -1.219 -6.315 1.00 0.00 N ATOM 816 CA ARG A 54 6.418 -0.979 -5.311 1.00 0.00 C ATOM 817 C ARG A 54 6.465 0.497 -4.924 1.00 0.00 C ATOM 818 O ARG A 54 7.516 1.012 -4.543 1.00 0.00 O ATOM 819 CB ARG A 54 7.783 -1.412 -5.848 1.00 0.00 C ATOM 820 CG ARG A 54 8.150 -0.559 -7.064 1.00 0.00 C ATOM 821 CD ARG A 54 9.523 -0.982 -7.585 1.00 0.00 C ATOM 822 NE ARG A 54 9.666 -2.432 -7.507 1.00 0.00 N ATOM 823 CZ ARG A 54 10.827 -2.996 -7.188 1.00 0.00 C ATOM 824 NH1 ARG A 54 11.869 -2.252 -6.935 1.00 0.00 N ATOM 825 NH2 ARG A 54 10.924 -4.295 -7.127 1.00 0.00 N ATOM 0 H ARG A 54 4.963 -2.145 -6.273 1.00 0.00 H new ATOM 0 HA ARG A 54 6.173 -1.564 -4.425 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.541 -1.303 -5.073 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.759 -2.466 -6.124 1.00 0.00 H new ATOM 0 HG2 ARG A 54 7.400 -0.678 -7.846 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.161 0.496 -6.792 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.646 -0.652 -8.616 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.306 -0.500 -7.000 1.00 0.00 H new ATOM 0 HE ARG A 54 8.859 -3.025 -7.701 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.794 -1.236 -6.982 1.00 0.00 H new ATOM 0 HH12 ARG A 54 12.759 -2.687 -6.690 1.00 0.00 H new ATOM 0 HH21 ARG A 54 10.110 -4.877 -7.324 1.00 0.00 H new ATOM 0 HH22 ARG A 54 11.814 -4.729 -6.882 1.00 0.00 H new ATOM 839 N CYS A 55 5.324 1.170 -5.022 1.00 0.00 N ATOM 840 CA CYS A 55 5.250 2.582 -4.677 1.00 0.00 C ATOM 841 C CYS A 55 5.384 2.769 -3.170 1.00 0.00 C ATOM 842 O CYS A 55 6.053 3.691 -2.702 1.00 0.00 O ATOM 843 CB CYS A 55 3.911 3.146 -5.139 1.00 0.00 C ATOM 844 SG CYS A 55 2.584 2.297 -4.250 1.00 0.00 S ATOM 0 H CYS A 55 4.443 0.762 -5.336 1.00 0.00 H new ATOM 0 HA CYS A 55 6.066 3.109 -5.172 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.867 4.218 -4.949 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.794 3.008 -6.214 1.00 0.00 H new