USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=13 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 42 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 44 THR OG1 : rot -65:sc= 0.935 USER MOD Single : A 2 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.278) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.51! K(o=-1.5!,f=-0.11) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -116:sc= -1.08 (180deg=-2.89!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0.0578 K(o=0.058,f=-3.3!) 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= -0.78 USER MOD Single : A 21 HIS : no HD1:sc= -0.161 X(o=-0.16,f=-0.003) USER MOD Single : A 22 ASN : amide:sc= -0.244 K(o=-0.24,f=-1.3) USER MOD Single : A 23 THR OG1 : rot -8:sc= 1.07 USER MOD Single : A 35 GLN : amide:sc= -2.3! K(o=-2.3!,f=-0.0067) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 25:sc= 0.406 USER MOD Single : A 40 SER OG : rot -72:sc= 1.07 USER MOD Single : A 46 ASN : amide:sc= -3.41! C(o=-3.4!,f=-4.8!) USER MOD Single : A 47 ASN : amide:sc= -10.4! C(o=-10!,f=-8.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot -64:sc= 0.371 USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.0637 USER MOD ----------------------------------------------------------------- ATOM 22 N LYS A 2 2.485 -5.975 -7.574 1.00 0.00 N ATOM 23 CA LYS A 2 2.900 -6.255 -6.205 1.00 0.00 C ATOM 24 C LYS A 2 3.229 -4.961 -5.471 1.00 0.00 C ATOM 25 O LYS A 2 3.290 -3.889 -6.074 1.00 0.00 O ATOM 26 CB LYS A 2 4.127 -7.169 -6.202 1.00 0.00 C ATOM 27 CG LYS A 2 5.278 -6.483 -6.943 1.00 0.00 C ATOM 28 CD LYS A 2 5.696 -7.337 -8.142 1.00 0.00 C ATOM 29 CE LYS A 2 6.708 -6.565 -8.990 1.00 0.00 C ATOM 30 NZ LYS A 2 6.131 -6.309 -10.340 1.00 0.00 N ATOM 0 HA LYS A 2 2.077 -6.754 -5.694 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.423 -7.394 -5.177 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.887 -8.119 -6.680 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.969 -5.493 -7.279 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.124 -6.342 -6.271 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.133 -8.275 -7.799 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.823 -7.593 -8.742 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.960 -5.622 -8.506 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.633 -7.135 -9.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.703 -5.593 -10.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.132 -7.191 -10.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.155 -5.964 -10.241 1.00 0.00 H new ATOM 44 N CYS A 3 3.442 -5.071 -4.164 1.00 0.00 N ATOM 45 CA CYS A 3 3.766 -3.908 -3.349 1.00 0.00 C ATOM 46 C CYS A 3 4.278 -4.347 -1.982 1.00 0.00 C ATOM 47 O CYS A 3 4.653 -5.503 -1.791 1.00 0.00 O ATOM 48 CB CYS A 3 2.524 -3.031 -3.173 1.00 0.00 C ATOM 49 SG CYS A 3 3.031 -1.344 -2.754 1.00 0.00 S ATOM 0 H CYS A 3 3.396 -5.950 -3.649 1.00 0.00 H new ATOM 0 HA CYS A 3 4.544 -3.335 -3.853 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.935 -3.028 -4.090 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.888 -3.437 -2.387 1.00 0.00 H new ATOM 54 N TYR A 4 4.288 -3.417 -1.034 1.00 0.00 N ATOM 55 CA TYR A 4 4.756 -3.719 0.312 1.00 0.00 C ATOM 56 C TYR A 4 3.598 -4.184 1.184 1.00 0.00 C ATOM 57 O TYR A 4 2.909 -3.378 1.808 1.00 0.00 O ATOM 58 CB TYR A 4 5.403 -2.481 0.928 1.00 0.00 C ATOM 59 CG TYR A 4 6.840 -2.404 0.479 1.00 0.00 C ATOM 60 CD1 TYR A 4 7.809 -3.203 1.097 1.00 0.00 C ATOM 61 CD2 TYR A 4 7.205 -1.541 -0.560 1.00 0.00 C ATOM 62 CE1 TYR A 4 9.141 -3.138 0.679 1.00 0.00 C ATOM 63 CE2 TYR A 4 8.538 -1.476 -0.981 1.00 0.00 C ATOM 64 CZ TYR A 4 9.507 -2.275 -0.362 1.00 0.00 C ATOM 65 OH TYR A 4 10.822 -2.210 -0.775 1.00 0.00 O ATOM 0 H TYR A 4 3.980 -2.454 -1.171 1.00 0.00 H new ATOM 0 HA TYR A 4 5.494 -4.519 0.253 1.00 0.00 H new ATOM 0 HB2 TYR A 4 4.865 -1.584 0.623 1.00 0.00 H new ATOM 0 HB3 TYR A 4 5.350 -2.530 2.016 1.00 0.00 H new ATOM 0 HD1 TYR A 4 7.527 -3.871 1.898 1.00 0.00 H new ATOM 0 HD2 TYR A 4 6.458 -0.925 -1.037 1.00 0.00 H new ATOM 0 HE1 TYR A 4 9.888 -3.753 1.159 1.00 0.00 H new ATOM 0 HE2 TYR A 4 8.819 -0.810 -1.783 1.00 0.00 H new ATOM 0 HH TYR A 4 10.903 -1.563 -1.507 1.00 0.00 H new ATOM 75 N GLN A 5 3.392 -5.493 1.216 1.00 0.00 N ATOM 76 CA GLN A 5 2.313 -6.071 2.008 1.00 0.00 C ATOM 77 C GLN A 5 2.796 -6.412 3.414 1.00 0.00 C ATOM 78 O GLN A 5 2.086 -6.188 4.395 1.00 0.00 O ATOM 79 CB GLN A 5 1.785 -7.335 1.326 1.00 0.00 C ATOM 80 CG GLN A 5 0.437 -7.721 1.937 1.00 0.00 C ATOM 81 CD GLN A 5 0.117 -9.177 1.612 1.00 0.00 C ATOM 82 OE1 GLN A 5 -1.045 -9.529 1.412 1.00 0.00 O ATOM 83 NE2 GLN A 5 1.087 -10.047 1.548 1.00 0.00 N ATOM 0 H GLN A 5 3.955 -6.173 0.705 1.00 0.00 H new ATOM 0 HA GLN A 5 1.512 -5.336 2.084 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.675 -7.164 0.255 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.498 -8.151 1.447 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.463 -7.578 3.017 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.348 -7.072 1.548 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.049 -9.751 1.714 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.883 -11.023 1.332 1.00 0.00 H new ATOM 92 N HIS A 6 4.005 -6.955 3.506 1.00 0.00 N ATOM 93 CA HIS A 6 4.569 -7.322 4.800 1.00 0.00 C ATOM 94 C HIS A 6 6.001 -6.810 4.928 1.00 0.00 C ATOM 95 O HIS A 6 6.887 -7.526 5.394 1.00 0.00 O ATOM 96 CB HIS A 6 4.554 -8.844 4.964 1.00 0.00 C ATOM 97 CG HIS A 6 4.062 -9.198 6.343 1.00 0.00 C ATOM 98 ND1 HIS A 6 4.785 -8.895 7.486 1.00 0.00 N ATOM 99 CD2 HIS A 6 2.923 -9.828 6.775 1.00 0.00 C ATOM 100 CE1 HIS A 6 4.079 -9.341 8.542 1.00 0.00 C ATOM 101 NE2 HIS A 6 2.935 -9.918 8.164 1.00 0.00 N ATOM 0 H HIS A 6 4.609 -7.150 2.707 1.00 0.00 H new ATOM 0 HA HIS A 6 3.961 -6.865 5.581 1.00 0.00 H new ATOM 0 HB2 HIS A 6 3.909 -9.295 4.210 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.555 -9.247 4.809 1.00 0.00 H new ATOM 0 HD2 HIS A 6 2.136 -10.198 6.135 1.00 0.00 H new ATOM 0 HE1 HIS A 6 4.398 -9.244 9.569 1.00 0.00 H new ATOM 0 HE2 HIS A 6 2.223 -10.335 8.764 1.00 0.00 H new ATOM 109 N GLY A 7 6.218 -5.566 4.514 1.00 0.00 N ATOM 110 CA GLY A 7 7.546 -4.966 4.590 1.00 0.00 C ATOM 111 C GLY A 7 8.449 -5.491 3.481 1.00 0.00 C ATOM 112 O GLY A 7 9.622 -5.126 3.398 1.00 0.00 O ATOM 0 H GLY A 7 5.498 -4.957 4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.464 -3.882 4.513 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.992 -5.184 5.560 1.00 0.00 H new ATOM 116 N LYS A 8 7.898 -6.349 2.629 1.00 0.00 N ATOM 117 CA LYS A 8 8.671 -6.917 1.530 1.00 0.00 C ATOM 118 C LYS A 8 7.854 -6.928 0.243 1.00 0.00 C ATOM 119 O LYS A 8 6.786 -7.536 0.180 1.00 0.00 O ATOM 120 CB LYS A 8 9.097 -8.345 1.876 1.00 0.00 C ATOM 121 CG LYS A 8 9.100 -8.525 3.396 1.00 0.00 C ATOM 122 CD LYS A 8 9.757 -9.861 3.750 1.00 0.00 C ATOM 123 CE LYS A 8 8.997 -11.002 3.071 1.00 0.00 C ATOM 124 NZ LYS A 8 9.569 -11.243 1.716 1.00 0.00 N ATOM 0 H LYS A 8 6.929 -6.664 2.677 1.00 0.00 H new ATOM 0 HA LYS A 8 9.555 -6.298 1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.415 -9.060 1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.090 -8.547 1.474 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.641 -7.705 3.869 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.080 -8.497 3.778 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.798 -9.862 3.428 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.757 -10.003 4.831 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.066 -11.908 3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.939 -10.752 2.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.851 -11.033 0.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.394 -10.627 1.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.862 -12.238 1.635 1.00 0.00 H new ATOM 138 N VAL A 9 8.365 -6.256 -0.784 1.00 0.00 N ATOM 139 CA VAL A 9 7.674 -6.200 -2.066 1.00 0.00 C ATOM 140 C VAL A 9 7.149 -7.582 -2.446 1.00 0.00 C ATOM 141 O VAL A 9 7.901 -8.431 -2.922 1.00 0.00 O ATOM 142 CB VAL A 9 8.628 -5.700 -3.151 1.00 0.00 C ATOM 143 CG1 VAL A 9 7.928 -5.746 -4.510 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.041 -4.259 -2.841 1.00 0.00 C ATOM 0 H VAL A 9 9.248 -5.747 -0.754 1.00 0.00 H new ATOM 0 HA VAL A 9 6.833 -5.512 -1.978 1.00 0.00 H new ATOM 0 HB VAL A 9 9.512 -6.336 -3.177 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.609 -5.389 -5.282 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.632 -6.771 -4.732 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.043 -5.110 -4.485 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.721 -3.901 -3.614 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.155 -3.624 -2.815 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.541 -4.224 -1.873 1.00 0.00 H new ATOM 154 N VAL A 10 5.856 -7.801 -2.228 1.00 0.00 N ATOM 155 CA VAL A 10 5.251 -9.088 -2.551 1.00 0.00 C ATOM 156 C VAL A 10 3.909 -8.896 -3.250 1.00 0.00 C ATOM 157 O VAL A 10 3.275 -7.848 -3.124 1.00 0.00 O ATOM 158 CB VAL A 10 5.049 -9.905 -1.273 1.00 0.00 C ATOM 159 CG1 VAL A 10 6.409 -10.333 -0.720 1.00 0.00 C ATOM 160 CG2 VAL A 10 4.320 -9.052 -0.232 1.00 0.00 C ATOM 0 H VAL A 10 5.214 -7.113 -1.834 1.00 0.00 H new ATOM 0 HA VAL A 10 5.922 -9.622 -3.224 1.00 0.00 H new ATOM 0 HB VAL A 10 4.454 -10.790 -1.498 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.265 -10.915 0.190 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.928 -10.941 -1.461 1.00 0.00 H new ATOM 0 HG13 VAL A 10 7.005 -9.449 -0.495 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.176 -9.634 0.679 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.914 -8.166 -0.007 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.350 -8.748 -0.626 1.00 0.00 H new ATOM 170 N THR A 11 3.480 -9.917 -3.987 1.00 0.00 N ATOM 171 CA THR A 11 2.212 -9.853 -4.702 1.00 0.00 C ATOM 172 C THR A 11 1.044 -10.043 -3.741 1.00 0.00 C ATOM 173 O THR A 11 0.815 -11.142 -3.236 1.00 0.00 O ATOM 174 CB THR A 11 2.164 -10.937 -5.781 1.00 0.00 C ATOM 175 OG1 THR A 11 3.334 -10.857 -6.582 1.00 0.00 O ATOM 176 CG2 THR A 11 0.927 -10.733 -6.660 1.00 0.00 C ATOM 0 H THR A 11 3.989 -10.793 -4.104 1.00 0.00 H new ATOM 0 HA THR A 11 2.131 -8.871 -5.168 1.00 0.00 H new ATOM 0 HB THR A 11 2.112 -11.918 -5.308 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.306 -11.552 -7.273 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.895 -11.506 -7.428 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.029 -10.795 -6.045 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.975 -9.753 -7.134 1.00 0.00 H new ATOM 184 N CYS A 12 0.307 -8.966 -3.493 1.00 0.00 N ATOM 185 CA CYS A 12 -0.837 -9.029 -2.592 1.00 0.00 C ATOM 186 C CYS A 12 -1.847 -10.057 -3.090 1.00 0.00 C ATOM 187 O CYS A 12 -1.525 -10.903 -3.924 1.00 0.00 O ATOM 188 CB CYS A 12 -1.503 -7.655 -2.496 1.00 0.00 C ATOM 189 SG CYS A 12 -1.171 -6.934 -0.870 1.00 0.00 S ATOM 0 H CYS A 12 0.479 -8.046 -3.899 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.487 -9.328 -1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.124 -7.000 -3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.578 -7.749 -2.651 1.00 0.00 H new ATOM 194 N HIS A 13 -3.069 -9.979 -2.575 1.00 0.00 N ATOM 195 CA HIS A 13 -4.114 -10.911 -2.978 1.00 0.00 C ATOM 196 C HIS A 13 -5.401 -10.166 -3.313 1.00 0.00 C ATOM 197 O HIS A 13 -5.366 -9.036 -3.801 1.00 0.00 O ATOM 198 CB HIS A 13 -4.383 -11.915 -1.856 1.00 0.00 C ATOM 199 CG HIS A 13 -4.617 -13.279 -2.447 1.00 0.00 C ATOM 200 ND1 HIS A 13 -5.583 -13.509 -3.414 1.00 0.00 N ATOM 201 CD2 HIS A 13 -4.021 -14.493 -2.216 1.00 0.00 C ATOM 202 CE1 HIS A 13 -5.539 -14.817 -3.727 1.00 0.00 C ATOM 203 NE2 HIS A 13 -4.604 -15.463 -3.025 1.00 0.00 N ATOM 0 H HIS A 13 -3.358 -9.287 -1.884 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.773 -11.442 -3.867 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.537 -11.945 -1.170 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.252 -11.604 -1.276 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.221 -14.669 -1.513 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.181 -15.287 -4.457 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -4.368 -16.454 -3.072 1.00 0.00 H new ATOM 211 N ARG A 14 -6.534 -10.808 -3.050 1.00 0.00 N ATOM 212 CA ARG A 14 -7.827 -10.197 -3.332 1.00 0.00 C ATOM 213 C ARG A 14 -7.761 -9.395 -4.626 1.00 0.00 C ATOM 214 O ARG A 14 -8.588 -8.516 -4.867 1.00 0.00 O ATOM 215 CB ARG A 14 -8.237 -9.277 -2.179 1.00 0.00 C ATOM 216 CG ARG A 14 -7.934 -9.960 -0.843 1.00 0.00 C ATOM 217 CD ARG A 14 -6.820 -9.202 -0.122 1.00 0.00 C ATOM 218 NE ARG A 14 -6.721 -9.646 1.264 1.00 0.00 N ATOM 219 CZ ARG A 14 -6.231 -8.849 2.209 1.00 0.00 C ATOM 220 NH1 ARG A 14 -5.829 -7.647 1.904 1.00 0.00 N ATOM 221 NH2 ARG A 14 -6.151 -9.271 3.442 1.00 0.00 N ATOM 0 H ARG A 14 -6.584 -11.743 -2.646 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.568 -10.989 -3.441 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.698 -8.332 -2.246 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.300 -9.044 -2.247 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.831 -9.985 -0.224 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.634 -10.994 -1.011 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.871 -9.365 -0.632 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.019 -8.131 -0.155 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.033 -10.585 1.513 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.890 -7.318 0.941 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.453 -7.036 2.629 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.464 -10.212 3.680 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.775 -8.660 4.167 1.00 0.00 H new ATOM 235 N ASP A 15 -6.768 -9.703 -5.453 1.00 0.00 N ATOM 236 CA ASP A 15 -6.599 -9.005 -6.718 1.00 0.00 C ATOM 237 C ASP A 15 -6.490 -7.504 -6.483 1.00 0.00 C ATOM 238 O ASP A 15 -7.295 -6.721 -6.990 1.00 0.00 O ATOM 239 CB ASP A 15 -7.780 -9.309 -7.640 1.00 0.00 C ATOM 240 CG ASP A 15 -7.393 -10.385 -8.648 1.00 0.00 C ATOM 241 OD1 ASP A 15 -6.439 -10.169 -9.380 1.00 0.00 O ATOM 242 OD2 ASP A 15 -8.053 -11.410 -8.674 1.00 0.00 O ATOM 0 H ASP A 15 -6.073 -10.427 -5.270 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.680 -9.350 -7.191 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.635 -9.642 -7.051 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.086 -8.403 -8.163 1.00 0.00 H new ATOM 247 N MET A 16 -5.484 -7.111 -5.709 1.00 0.00 N ATOM 248 CA MET A 16 -5.272 -5.703 -5.410 1.00 0.00 C ATOM 249 C MET A 16 -4.925 -4.935 -6.682 1.00 0.00 C ATOM 250 O MET A 16 -4.190 -5.428 -7.538 1.00 0.00 O ATOM 251 CB MET A 16 -4.148 -5.551 -4.374 1.00 0.00 C ATOM 252 CG MET A 16 -2.833 -5.181 -5.068 1.00 0.00 C ATOM 253 SD MET A 16 -2.876 -3.436 -5.545 1.00 0.00 S ATOM 254 CE MET A 16 -1.136 -3.284 -6.020 1.00 0.00 C ATOM 0 H MET A 16 -4.808 -7.744 -5.281 1.00 0.00 H new ATOM 0 HA MET A 16 -6.192 -5.290 -4.997 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.414 -4.782 -3.649 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.026 -6.482 -3.820 1.00 0.00 H new ATOM 0 HG2 MET A 16 -1.992 -5.366 -4.400 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.685 -5.807 -5.948 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.938 -2.266 -6.354 1.00 0.00 H new ATOM 0 HE2 MET A 16 -0.503 -3.515 -5.163 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.918 -3.980 -6.830 1.00 0.00 H new ATOM 264 N LYS A 17 -5.462 -3.729 -6.797 1.00 0.00 N ATOM 265 CA LYS A 17 -5.207 -2.899 -7.968 1.00 0.00 C ATOM 266 C LYS A 17 -4.560 -1.578 -7.561 1.00 0.00 C ATOM 267 O LYS A 17 -4.232 -0.751 -8.412 1.00 0.00 O ATOM 268 CB LYS A 17 -6.520 -2.619 -8.704 1.00 0.00 C ATOM 269 CG LYS A 17 -6.299 -2.754 -10.212 1.00 0.00 C ATOM 270 CD LYS A 17 -5.265 -1.723 -10.671 1.00 0.00 C ATOM 271 CE LYS A 17 -5.232 -1.680 -12.200 1.00 0.00 C ATOM 272 NZ LYS A 17 -3.898 -1.192 -12.653 1.00 0.00 N ATOM 0 H LYS A 17 -6.073 -3.304 -6.099 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.525 -3.436 -8.628 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.290 -3.317 -8.375 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.876 -1.617 -8.466 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.956 -3.760 -10.451 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.239 -2.603 -10.743 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.516 -0.739 -10.274 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.280 -1.982 -10.282 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.426 -2.672 -12.607 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.018 -1.023 -12.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.874 -1.162 -13.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.731 -0.238 -12.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.157 -1.835 -12.308 1.00 0.00 H new ATOM 286 N PHE A 18 -4.383 -1.382 -6.258 1.00 0.00 N ATOM 287 CA PHE A 18 -3.780 -0.152 -5.759 1.00 0.00 C ATOM 288 C PHE A 18 -3.019 -0.403 -4.462 1.00 0.00 C ATOM 289 O PHE A 18 -3.467 -1.160 -3.601 1.00 0.00 O ATOM 290 CB PHE A 18 -4.869 0.890 -5.513 1.00 0.00 C ATOM 291 CG PHE A 18 -5.612 1.149 -6.800 1.00 0.00 C ATOM 292 CD1 PHE A 18 -4.934 1.678 -7.905 1.00 0.00 C ATOM 293 CD2 PHE A 18 -6.978 0.855 -6.891 1.00 0.00 C ATOM 294 CE1 PHE A 18 -5.624 1.915 -9.101 1.00 0.00 C ATOM 295 CE2 PHE A 18 -7.666 1.091 -8.085 1.00 0.00 C ATOM 296 CZ PHE A 18 -6.990 1.621 -9.191 1.00 0.00 C ATOM 0 H PHE A 18 -4.646 -2.052 -5.535 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.078 0.213 -6.508 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.559 0.538 -4.746 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.426 1.815 -5.143 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.880 1.903 -7.835 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.500 0.446 -6.039 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.102 2.324 -9.953 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.720 0.864 -8.154 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.522 1.803 -10.113 1.00 0.00 H new ATOM 306 N CYS A 19 -1.872 0.254 -4.323 1.00 0.00 N ATOM 307 CA CYS A 19 -1.064 0.112 -3.119 1.00 0.00 C ATOM 308 C CYS A 19 -1.276 1.322 -2.224 1.00 0.00 C ATOM 309 O CYS A 19 -1.605 2.405 -2.706 1.00 0.00 O ATOM 310 CB CYS A 19 0.418 -0.004 -3.479 1.00 0.00 C ATOM 311 SG CYS A 19 1.357 -0.492 -2.010 1.00 0.00 S ATOM 0 H CYS A 19 -1.484 0.885 -5.024 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.369 -0.794 -2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.554 -0.739 -4.272 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.787 0.948 -3.860 1.00 0.00 H new ATOM 316 N TYR A 20 -1.094 1.145 -0.924 1.00 0.00 N ATOM 317 CA TYR A 20 -1.283 2.257 -0.007 1.00 0.00 C ATOM 318 C TYR A 20 -0.239 2.261 1.096 1.00 0.00 C ATOM 319 O TYR A 20 0.067 1.229 1.694 1.00 0.00 O ATOM 320 CB TYR A 20 -2.681 2.210 0.607 1.00 0.00 C ATOM 321 CG TYR A 20 -2.844 0.960 1.437 1.00 0.00 C ATOM 322 CD1 TYR A 20 -2.452 0.961 2.781 1.00 0.00 C ATOM 323 CD2 TYR A 20 -3.391 -0.195 0.868 1.00 0.00 C ATOM 324 CE1 TYR A 20 -2.609 -0.195 3.555 1.00 0.00 C ATOM 325 CE2 TYR A 20 -3.547 -1.351 1.643 1.00 0.00 C ATOM 326 CZ TYR A 20 -3.155 -1.351 2.987 1.00 0.00 C ATOM 327 OH TYR A 20 -3.307 -2.489 3.751 1.00 0.00 O ATOM 0 H TYR A 20 -0.822 0.264 -0.488 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.170 3.175 -0.583 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.843 3.091 1.228 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.433 2.232 -0.181 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.029 1.852 3.220 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.693 -0.195 -0.169 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.308 -0.194 4.592 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.970 -2.243 1.204 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.702 -3.200 3.204 1.00 0.00 H new ATOM 337 N HIS A 21 0.293 3.445 1.360 1.00 0.00 N ATOM 338 CA HIS A 21 1.300 3.617 2.400 1.00 0.00 C ATOM 339 C HIS A 21 0.665 4.240 3.637 1.00 0.00 C ATOM 340 O HIS A 21 0.671 5.461 3.802 1.00 0.00 O ATOM 341 CB HIS A 21 2.425 4.519 1.889 1.00 0.00 C ATOM 342 CG HIS A 21 3.666 4.292 2.708 1.00 0.00 C ATOM 343 ND1 HIS A 21 4.910 4.752 2.306 1.00 0.00 N ATOM 344 CD2 HIS A 21 3.869 3.659 3.908 1.00 0.00 C ATOM 345 CE1 HIS A 21 5.799 4.392 3.250 1.00 0.00 C ATOM 346 NE2 HIS A 21 5.218 3.723 4.249 1.00 0.00 N ATOM 0 H HIS A 21 0.044 4.303 0.868 1.00 0.00 H new ATOM 0 HA HIS A 21 1.712 2.642 2.661 1.00 0.00 H new ATOM 0 HB2 HIS A 21 2.626 4.307 0.839 1.00 0.00 H new ATOM 0 HB3 HIS A 21 2.123 5.564 1.951 1.00 0.00 H new ATOM 0 HD2 HIS A 21 3.100 3.183 4.498 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.854 4.617 3.205 1.00 0.00 H new ATOM 0 HE2 HIS A 21 5.666 3.341 5.082 1.00 0.00 H new ATOM 354 N ASN A 22 0.107 3.397 4.498 1.00 0.00 N ATOM 355 CA ASN A 22 -0.541 3.878 5.711 1.00 0.00 C ATOM 356 C ASN A 22 0.470 4.533 6.646 1.00 0.00 C ATOM 357 O ASN A 22 1.513 3.956 6.951 1.00 0.00 O ATOM 358 CB ASN A 22 -1.226 2.714 6.430 1.00 0.00 C ATOM 359 CG ASN A 22 -2.099 3.241 7.563 1.00 0.00 C ATOM 360 OD1 ASN A 22 -1.585 3.656 8.602 1.00 0.00 O ATOM 361 ND2 ASN A 22 -3.396 3.249 7.425 1.00 0.00 N ATOM 0 H ASN A 22 0.090 2.384 4.380 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.285 4.623 5.429 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.834 2.148 5.725 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.476 2.029 6.826 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.987 3.600 8.179 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.819 2.905 6.563 1.00 0.00 H new ATOM 368 N THR A 23 0.149 5.740 7.099 1.00 0.00 N ATOM 369 CA THR A 23 1.033 6.466 8.003 1.00 0.00 C ATOM 370 C THR A 23 0.231 7.143 9.110 1.00 0.00 C ATOM 371 O THR A 23 0.782 7.887 9.921 1.00 0.00 O ATOM 372 CB THR A 23 1.827 7.520 7.226 1.00 0.00 C ATOM 373 OG1 THR A 23 2.548 8.334 8.141 1.00 0.00 O ATOM 374 CG2 THR A 23 0.867 8.389 6.414 1.00 0.00 C ATOM 0 H THR A 23 -0.710 6.233 6.857 1.00 0.00 H new ATOM 0 HA THR A 23 1.723 5.753 8.455 1.00 0.00 H new ATOM 0 HB THR A 23 2.524 7.026 6.550 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.274 8.118 9.057 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.434 9.139 5.862 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.314 7.763 5.714 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.168 8.886 7.087 1.00 0.00 H new ATOM 382 N GLY A 24 -1.073 6.881 9.136 1.00 0.00 N ATOM 383 CA GLY A 24 -1.942 7.469 10.151 1.00 0.00 C ATOM 384 C GLY A 24 -1.159 7.782 11.421 1.00 0.00 C ATOM 385 O GLY A 24 -0.223 7.066 11.776 1.00 0.00 O ATOM 0 H GLY A 24 -1.548 6.270 8.471 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.395 8.382 9.764 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.756 6.782 10.381 1.00 0.00 H new ATOM 557 N LEU A 34 1.797 0.524 8.437 1.00 0.00 N ATOM 558 CA LEU A 34 0.589 -0.202 8.068 1.00 0.00 C ATOM 559 C LEU A 34 0.417 -0.211 6.554 1.00 0.00 C ATOM 560 O LEU A 34 -0.695 -0.093 6.046 1.00 0.00 O ATOM 561 CB LEU A 34 -0.634 0.447 8.722 1.00 0.00 C ATOM 562 CG LEU A 34 -0.997 -0.316 9.997 1.00 0.00 C ATOM 563 CD1 LEU A 34 -1.818 0.589 10.916 1.00 0.00 C ATOM 564 CD2 LEU A 34 -1.821 -1.553 9.633 1.00 0.00 C ATOM 0 HA LEU A 34 0.681 -1.230 8.419 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.423 1.490 8.958 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.476 0.441 8.030 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.085 -0.623 10.509 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.077 0.046 11.825 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.233 1.471 11.175 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.730 0.896 10.404 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.080 -2.098 10.541 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.733 -1.245 9.122 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.237 -2.199 8.977 1.00 0.00 H new ATOM 576 N GLN A 35 1.528 -0.351 5.839 1.00 0.00 N ATOM 577 CA GLN A 35 1.490 -0.372 4.380 1.00 0.00 C ATOM 578 C GLN A 35 0.905 -1.687 3.877 1.00 0.00 C ATOM 579 O GLN A 35 1.224 -2.758 4.393 1.00 0.00 O ATOM 580 CB GLN A 35 2.900 -0.192 3.818 1.00 0.00 C ATOM 581 CG GLN A 35 3.824 -1.256 4.411 1.00 0.00 C ATOM 582 CD GLN A 35 5.223 -0.681 4.602 1.00 0.00 C ATOM 583 OE1 GLN A 35 5.570 -0.237 5.696 1.00 0.00 O ATOM 584 NE2 GLN A 35 6.053 -0.664 3.595 1.00 0.00 N ATOM 0 H GLN A 35 2.460 -0.451 6.242 1.00 0.00 H new ATOM 0 HA GLN A 35 0.856 0.448 4.041 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.883 -0.274 2.731 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.274 0.804 4.057 1.00 0.00 H new ATOM 0 HG2 GLN A 35 3.430 -1.601 5.367 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.865 -2.123 3.752 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.763 -1.033 2.689 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.991 -0.282 3.714 1.00 0.00 H new ATOM 593 N GLY A 36 0.049 -1.597 2.863 1.00 0.00 N ATOM 594 CA GLY A 36 -0.575 -2.786 2.292 1.00 0.00 C ATOM 595 C GLY A 36 -1.210 -2.465 0.945 1.00 0.00 C ATOM 596 O GLY A 36 -1.151 -1.329 0.475 1.00 0.00 O ATOM 0 H GLY A 36 -0.227 -0.719 2.422 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.171 -3.572 2.170 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.333 -3.169 2.975 1.00 0.00 H new ATOM 600 N CYS A 37 -1.823 -3.471 0.328 1.00 0.00 N ATOM 601 CA CYS A 37 -2.470 -3.276 -0.966 1.00 0.00 C ATOM 602 C CYS A 37 -3.967 -3.536 -0.861 1.00 0.00 C ATOM 603 O CYS A 37 -4.427 -4.200 0.067 1.00 0.00 O ATOM 604 CB CYS A 37 -1.860 -4.216 -2.006 1.00 0.00 C ATOM 605 SG CYS A 37 -0.451 -5.091 -1.279 1.00 0.00 S ATOM 0 H CYS A 37 -1.885 -4.420 0.698 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.312 -2.243 -1.275 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.608 -4.931 -2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.538 -3.649 -2.879 1.00 0.00 H new ATOM 610 N SER A 38 -4.723 -3.011 -1.818 1.00 0.00 N ATOM 611 CA SER A 38 -6.168 -3.196 -1.820 1.00 0.00 C ATOM 612 C SER A 38 -6.762 -2.789 -3.164 1.00 0.00 C ATOM 613 O SER A 38 -6.277 -1.862 -3.812 1.00 0.00 O ATOM 614 CB SER A 38 -6.805 -2.364 -0.707 1.00 0.00 C ATOM 615 OG SER A 38 -8.035 -2.961 -0.320 1.00 0.00 O ATOM 0 H SER A 38 -4.363 -2.458 -2.596 1.00 0.00 H new ATOM 0 HA SER A 38 -6.377 -4.252 -1.649 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.132 -2.303 0.148 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.975 -1.344 -1.052 1.00 0.00 H new ATOM 0 HG SER A 38 -8.445 -2.431 0.395 1.00 0.00 H new ATOM 621 N SER A 39 -7.816 -3.486 -3.575 1.00 0.00 N ATOM 622 CA SER A 39 -8.472 -3.183 -4.841 1.00 0.00 C ATOM 623 C SER A 39 -9.267 -1.888 -4.729 1.00 0.00 C ATOM 624 O SER A 39 -10.153 -1.618 -5.540 1.00 0.00 O ATOM 625 CB SER A 39 -9.406 -4.327 -5.234 1.00 0.00 C ATOM 626 OG SER A 39 -10.493 -3.805 -5.989 1.00 0.00 O ATOM 0 H SER A 39 -8.231 -4.259 -3.054 1.00 0.00 H new ATOM 0 HA SER A 39 -7.707 -3.064 -5.608 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.864 -5.070 -5.820 1.00 0.00 H new ATOM 0 HB3 SER A 39 -9.777 -4.833 -4.342 1.00 0.00 H new ATOM 0 HG SER A 39 -10.220 -2.968 -6.419 1.00 0.00 H new ATOM 632 N SER A 40 -8.943 -1.091 -3.717 1.00 0.00 N ATOM 633 CA SER A 40 -9.630 0.176 -3.502 1.00 0.00 C ATOM 634 C SER A 40 -9.010 0.927 -2.328 1.00 0.00 C ATOM 635 O SER A 40 -9.448 0.785 -1.186 1.00 0.00 O ATOM 636 CB SER A 40 -11.112 -0.075 -3.222 1.00 0.00 C ATOM 637 OG SER A 40 -11.571 0.859 -2.253 1.00 0.00 O ATOM 0 H SER A 40 -8.213 -1.299 -3.036 1.00 0.00 H new ATOM 0 HA SER A 40 -9.528 0.781 -4.403 1.00 0.00 H new ATOM 0 HB2 SER A 40 -11.690 0.023 -4.141 1.00 0.00 H new ATOM 0 HB3 SER A 40 -11.259 -1.093 -2.861 1.00 0.00 H new ATOM 0 HG SER A 40 -11.195 0.633 -1.377 1.00 0.00 H new ATOM 643 N CYS A 41 -7.985 1.723 -2.615 1.00 0.00 N ATOM 644 CA CYS A 41 -7.311 2.488 -1.572 1.00 0.00 C ATOM 645 C CYS A 41 -8.040 3.802 -1.311 1.00 0.00 C ATOM 646 O CYS A 41 -8.925 4.194 -2.071 1.00 0.00 O ATOM 647 CB CYS A 41 -5.868 2.780 -1.985 1.00 0.00 C ATOM 648 SG CYS A 41 -5.126 3.926 -0.797 1.00 0.00 S ATOM 0 H CYS A 41 -7.605 1.855 -3.553 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.315 1.895 -0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.294 1.854 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.844 3.210 -2.986 1.00 0.00 H new ATOM 653 N SER A 42 -7.658 4.480 -0.232 1.00 0.00 N ATOM 654 CA SER A 42 -8.279 5.750 0.121 1.00 0.00 C ATOM 655 C SER A 42 -7.230 6.856 0.191 1.00 0.00 C ATOM 656 O SER A 42 -6.572 7.035 1.215 1.00 0.00 O ATOM 657 CB SER A 42 -8.985 5.630 1.472 1.00 0.00 C ATOM 658 OG SER A 42 -9.538 6.891 1.826 1.00 0.00 O ATOM 0 H SER A 42 -6.926 4.172 0.408 1.00 0.00 H new ATOM 0 HA SER A 42 -9.009 6.002 -0.648 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.771 4.877 1.419 1.00 0.00 H new ATOM 0 HB3 SER A 42 -8.280 5.302 2.236 1.00 0.00 H new ATOM 0 HG SER A 42 -9.993 6.818 2.691 1.00 0.00 H new ATOM 664 N GLU A 43 -7.078 7.592 -0.905 1.00 0.00 N ATOM 665 CA GLU A 43 -6.102 8.675 -0.955 1.00 0.00 C ATOM 666 C GLU A 43 -6.351 9.669 0.176 1.00 0.00 C ATOM 667 O GLU A 43 -7.170 10.578 0.045 1.00 0.00 O ATOM 668 CB GLU A 43 -6.181 9.408 -2.298 1.00 0.00 C ATOM 669 CG GLU A 43 -6.566 8.432 -3.413 1.00 0.00 C ATOM 670 CD GLU A 43 -8.004 8.686 -3.853 1.00 0.00 C ATOM 671 OE1 GLU A 43 -8.230 9.677 -4.529 1.00 0.00 O ATOM 672 OE2 GLU A 43 -8.858 7.887 -3.508 1.00 0.00 O ATOM 0 H GLU A 43 -7.613 7.460 -1.764 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.109 8.240 -0.841 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.915 10.212 -2.239 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.220 9.870 -2.525 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.891 8.550 -4.261 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.460 7.405 -3.062 1.00 0.00 H new ATOM 679 N THR A 44 -5.640 9.491 1.285 1.00 0.00 N ATOM 680 CA THR A 44 -5.793 10.380 2.431 1.00 0.00 C ATOM 681 C THR A 44 -4.471 10.534 3.174 1.00 0.00 C ATOM 682 O THR A 44 -3.713 9.574 3.314 1.00 0.00 O ATOM 683 CB THR A 44 -6.852 9.825 3.386 1.00 0.00 C ATOM 684 OG1 THR A 44 -6.816 8.406 3.355 1.00 0.00 O ATOM 685 CG2 THR A 44 -8.236 10.313 2.958 1.00 0.00 C ATOM 0 H THR A 44 -4.957 8.745 1.414 1.00 0.00 H new ATOM 0 HA THR A 44 -6.107 11.358 2.065 1.00 0.00 H new ATOM 0 HB THR A 44 -6.646 10.172 4.399 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.085 8.091 2.467 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.988 9.916 3.640 1.00 0.00 H new ATOM 0 HG22 THR A 44 -8.262 11.402 2.983 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.446 9.969 1.945 1.00 0.00 H new ATOM 693 N GLU A 45 -4.201 11.744 3.653 1.00 0.00 N ATOM 694 CA GLU A 45 -2.967 12.002 4.384 1.00 0.00 C ATOM 695 C GLU A 45 -2.678 10.858 5.350 1.00 0.00 C ATOM 696 O GLU A 45 -1.529 10.614 5.717 1.00 0.00 O ATOM 697 CB GLU A 45 -3.084 13.315 5.161 1.00 0.00 C ATOM 698 CG GLU A 45 -3.202 14.481 4.179 1.00 0.00 C ATOM 699 CD GLU A 45 -3.139 15.805 4.931 1.00 0.00 C ATOM 700 OE1 GLU A 45 -2.711 15.795 6.074 1.00 0.00 O ATOM 701 OE2 GLU A 45 -3.520 16.811 4.355 1.00 0.00 O ATOM 0 H GLU A 45 -4.813 12.553 3.550 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.147 12.079 3.670 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.956 13.287 5.814 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.211 13.451 5.800 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.398 14.432 3.445 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.140 14.410 3.629 1.00 0.00 H new ATOM 708 N ASN A 46 -3.733 10.155 5.751 1.00 0.00 N ATOM 709 CA ASN A 46 -3.588 9.032 6.666 1.00 0.00 C ATOM 710 C ASN A 46 -3.141 7.789 5.906 1.00 0.00 C ATOM 711 O ASN A 46 -2.267 7.050 6.360 1.00 0.00 O ATOM 712 CB ASN A 46 -4.919 8.755 7.370 1.00 0.00 C ATOM 713 CG ASN A 46 -4.674 8.438 8.840 1.00 0.00 C ATOM 714 OD1 ASN A 46 -4.640 7.269 9.227 1.00 0.00 O ATOM 715 ND2 ASN A 46 -4.499 9.414 9.688 1.00 0.00 N ATOM 0 H ASN A 46 -4.692 10.343 5.458 1.00 0.00 H new ATOM 0 HA ASN A 46 -2.833 9.283 7.411 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -5.575 9.621 7.280 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -5.427 7.919 6.889 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.334 9.210 10.674 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -4.528 10.381 9.365 1.00 0.00 H new ATOM 722 N ASN A 47 -3.747 7.568 4.744 1.00 0.00 N ATOM 723 CA ASN A 47 -3.404 6.415 3.919 1.00 0.00 C ATOM 724 C ASN A 47 -3.293 6.824 2.454 1.00 0.00 C ATOM 725 O ASN A 47 -4.297 7.105 1.800 1.00 0.00 O ATOM 726 CB ASN A 47 -4.471 5.329 4.075 1.00 0.00 C ATOM 727 CG ASN A 47 -4.309 4.279 2.981 1.00 0.00 C ATOM 728 OD1 ASN A 47 -4.105 3.102 3.274 1.00 0.00 O ATOM 729 ND2 ASN A 47 -4.390 4.638 1.730 1.00 0.00 N ATOM 0 H ASN A 47 -4.474 8.168 4.354 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.441 6.024 4.247 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -4.385 4.861 5.056 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.465 5.773 4.020 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -4.284 3.942 0.992 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -4.559 5.615 1.490 1.00 0.00 H new ATOM 736 N LYS A 48 -2.065 6.860 1.947 1.00 0.00 N ATOM 737 CA LYS A 48 -1.833 7.242 0.556 1.00 0.00 C ATOM 738 C LYS A 48 -2.189 6.093 -0.383 1.00 0.00 C ATOM 739 O LYS A 48 -2.330 4.950 0.049 1.00 0.00 O ATOM 740 CB LYS A 48 -0.367 7.636 0.360 1.00 0.00 C ATOM 741 CG LYS A 48 -0.039 8.831 1.257 1.00 0.00 C ATOM 742 CD LYS A 48 -0.292 10.132 0.492 1.00 0.00 C ATOM 743 CE LYS A 48 0.977 10.541 -0.258 1.00 0.00 C ATOM 744 NZ LYS A 48 0.605 11.243 -1.519 1.00 0.00 N ATOM 0 H LYS A 48 -1.221 6.632 2.472 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.470 8.095 0.321 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.283 6.795 0.603 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.183 7.889 -0.684 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.652 8.802 2.158 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.001 8.783 1.578 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.115 9.999 -0.210 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.588 10.921 1.184 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.587 11.193 0.367 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.579 9.661 -0.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.468 11.521 -2.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.039 10.607 -2.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.048 12.092 -1.293 1.00 0.00 H new ATOM 758 N CYS A 49 -2.337 6.403 -1.669 1.00 0.00 N ATOM 759 CA CYS A 49 -2.682 5.382 -2.654 1.00 0.00 C ATOM 760 C CYS A 49 -1.751 5.447 -3.860 1.00 0.00 C ATOM 761 O CYS A 49 -1.465 6.525 -4.380 1.00 0.00 O ATOM 762 CB CYS A 49 -4.124 5.573 -3.127 1.00 0.00 C ATOM 763 SG CYS A 49 -5.220 5.729 -1.697 1.00 0.00 S ATOM 0 H CYS A 49 -2.225 7.342 -2.050 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.574 4.408 -2.176 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.197 6.463 -3.752 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.430 4.726 -3.741 1.00 0.00 H new ATOM 768 N CYS A 50 -1.295 4.282 -4.306 1.00 0.00 N ATOM 769 CA CYS A 50 -0.410 4.205 -5.463 1.00 0.00 C ATOM 770 C CYS A 50 -1.085 3.399 -6.570 1.00 0.00 C ATOM 771 O CYS A 50 -2.195 2.899 -6.393 1.00 0.00 O ATOM 772 CB CYS A 50 0.926 3.563 -5.062 1.00 0.00 C ATOM 773 SG CYS A 50 1.231 2.068 -6.042 1.00 0.00 S ATOM 0 H CYS A 50 -1.522 3.381 -3.886 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.209 5.210 -5.833 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.738 4.275 -5.211 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.912 3.313 -4.001 1.00 0.00 H new ATOM 778 N SER A 51 -0.416 3.275 -7.711 1.00 0.00 N ATOM 779 CA SER A 51 -0.982 2.523 -8.827 1.00 0.00 C ATOM 780 C SER A 51 0.118 1.891 -9.672 1.00 0.00 C ATOM 781 O SER A 51 -0.035 1.725 -10.883 1.00 0.00 O ATOM 782 CB SER A 51 -1.833 3.447 -9.699 1.00 0.00 C ATOM 783 OG SER A 51 -1.939 2.894 -11.004 1.00 0.00 O ATOM 0 H SER A 51 0.504 3.678 -7.887 1.00 0.00 H new ATOM 0 HA SER A 51 -1.606 1.727 -8.420 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.824 3.568 -9.261 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.382 4.438 -9.747 1.00 0.00 H new ATOM 0 HG SER A 51 -1.053 2.870 -11.422 1.00 0.00 H new ATOM 789 N THR A 52 1.225 1.537 -9.030 1.00 0.00 N ATOM 790 CA THR A 52 2.341 0.919 -9.735 1.00 0.00 C ATOM 791 C THR A 52 3.019 -0.122 -8.849 1.00 0.00 C ATOM 792 O THR A 52 3.045 0.013 -7.625 1.00 0.00 O ATOM 793 CB THR A 52 3.356 1.988 -10.139 1.00 0.00 C ATOM 794 OG1 THR A 52 2.669 3.177 -10.503 1.00 0.00 O ATOM 795 CG2 THR A 52 4.183 1.490 -11.326 1.00 0.00 C ATOM 0 H THR A 52 1.373 1.666 -8.029 1.00 0.00 H new ATOM 0 HA THR A 52 1.958 0.426 -10.629 1.00 0.00 H new ATOM 0 HB THR A 52 4.020 2.194 -9.299 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.318 3.864 -10.761 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.906 2.254 -11.612 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.711 0.578 -11.045 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.523 1.282 -12.168 1.00 0.00 H new ATOM 803 N ASP A 53 3.567 -1.159 -9.474 1.00 0.00 N ATOM 804 CA ASP A 53 4.242 -2.216 -8.729 1.00 0.00 C ATOM 805 C ASP A 53 5.548 -1.700 -8.136 1.00 0.00 C ATOM 806 O ASP A 53 6.371 -1.114 -8.839 1.00 0.00 O ATOM 807 CB ASP A 53 4.532 -3.403 -9.649 1.00 0.00 C ATOM 808 CG ASP A 53 4.421 -2.973 -11.107 1.00 0.00 C ATOM 809 OD1 ASP A 53 5.125 -2.052 -11.488 1.00 0.00 O ATOM 810 OD2 ASP A 53 3.633 -3.570 -11.823 1.00 0.00 O ATOM 0 H ASP A 53 3.558 -1.290 -10.486 1.00 0.00 H new ATOM 0 HA ASP A 53 3.588 -2.538 -7.919 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.531 -3.791 -9.451 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.830 -4.211 -9.445 1.00 0.00 H new ATOM 815 N ARG A 54 5.733 -1.924 -6.838 1.00 0.00 N ATOM 816 CA ARG A 54 6.944 -1.477 -6.164 1.00 0.00 C ATOM 817 C ARG A 54 6.941 0.039 -6.001 1.00 0.00 C ATOM 818 O ARG A 54 7.996 0.671 -5.986 1.00 0.00 O ATOM 819 CB ARG A 54 8.174 -1.901 -6.967 1.00 0.00 C ATOM 820 CG ARG A 54 9.406 -1.878 -6.061 1.00 0.00 C ATOM 821 CD ARG A 54 10.555 -1.174 -6.781 1.00 0.00 C ATOM 822 NE ARG A 54 10.883 -1.876 -8.016 1.00 0.00 N ATOM 823 CZ ARG A 54 11.329 -1.222 -9.082 1.00 0.00 C ATOM 824 NH1 ARG A 54 11.484 0.073 -9.035 1.00 0.00 N ATOM 825 NH2 ARG A 54 11.612 -1.875 -10.176 1.00 0.00 N ATOM 0 H ARG A 54 5.065 -2.408 -6.238 1.00 0.00 H new ATOM 0 HA ARG A 54 6.977 -1.937 -5.176 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.028 -2.901 -7.375 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.319 -1.229 -7.813 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.176 -1.361 -5.129 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.696 -2.895 -5.798 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.277 -0.144 -7.003 1.00 0.00 H new ATOM 0 HD3 ARG A 54 11.430 -1.136 -6.133 1.00 0.00 H new ATOM 0 HE ARG A 54 10.768 -2.888 -8.062 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.263 0.582 -8.180 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.827 0.576 -9.854 1.00 0.00 H new ATOM 0 HH21 ARG A 54 11.490 -2.887 -10.212 1.00 0.00 H new ATOM 0 HH22 ARG A 54 11.955 -1.373 -10.995 1.00 0.00 H new ATOM 839 N CYS A 55 5.749 0.618 -5.879 1.00 0.00 N ATOM 840 CA CYS A 55 5.634 2.063 -5.716 1.00 0.00 C ATOM 841 C CYS A 55 5.964 2.467 -4.284 1.00 0.00 C ATOM 842 O CYS A 55 6.858 3.280 -4.051 1.00 0.00 O ATOM 843 CB CYS A 55 4.218 2.526 -6.071 1.00 0.00 C ATOM 844 SG CYS A 55 3.006 1.382 -5.364 1.00 0.00 S ATOM 0 H CYS A 55 4.861 0.116 -5.890 1.00 0.00 H new ATOM 0 HA CYS A 55 6.345 2.541 -6.390 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.048 3.533 -5.689 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.101 2.572 -7.154 1.00 0.00 H new