USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 434 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 HIS : no HD1:sc= -0.646 K(o=-10,f=-12) USER MOD Set 1.2: A 35 GLN : amide:sc= -6.67! C(o=-10!,f=-12!) USER MOD Set 1.3: A 56 ASN : amide:sc= -2.97! C(o=-10!,f=-15!) USER MOD Set 2.1: A 23 THR OG1 : rot -49:sc= 0.0324 USER MOD Set 2.2: A 46 ASN : amide:sc= -6.43! C(o=-6.4!,f=-15!) USER MOD Set 3.1: A 22 ASN :FLIP amide:sc= -4.59! C(o=-20!,f=-11!) USER MOD Set 3.2: A 47 ASN : amide:sc= -6.16! C(o=-11!,f=-20!) USER MOD Set 4.1: A 1 LEU N :NH3+ 139:sc= -3.69! (180deg=-4.21!) USER MOD Set 4.2: A 2 LYS NZ :NH3+ 164:sc= -0.0088 (180deg=-0.0876) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN :FLIP amide:sc= -2.3! C(o=-3.7!,f=-2.3!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 140:sc= -0.483 (180deg=-2.03!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0685 X(o=-0.068,f=-0.45) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 167:sc=-0.00537 (180deg=-0.183) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -5.49! C(o=-5.5!,f=-19!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0.074 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 -76:sc= 0.262 USER MOD Single : A 48 LYS NZ :NH3+ 127:sc= -2.41! (180deg=-2.54!) USER MOD Single : A 51 SER OG : rot 52:sc= 0.685 USER MOD Single : A 52 THR OG1 : rot 78:sc= 0.943 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.698 -6.048 -10.611 1.00 0.00 N ATOM 2 CA LEU A 1 1.599 -5.704 -9.666 1.00 0.00 C ATOM 3 C LEU A 1 1.955 -6.208 -8.271 1.00 0.00 C ATOM 4 O LEU A 1 1.704 -7.365 -7.938 1.00 0.00 O ATOM 5 CB LEU A 1 0.298 -6.358 -10.139 1.00 0.00 C ATOM 6 CG LEU A 1 0.016 -5.950 -11.585 1.00 0.00 C ATOM 7 CD1 LEU A 1 -0.876 -7.001 -12.249 1.00 0.00 C ATOM 8 CD2 LEU A 1 -0.696 -4.596 -11.601 1.00 0.00 C ATOM 0 H1 LEU A 1 2.292 -6.370 -11.513 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.289 -5.208 -10.777 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.281 -6.806 -10.204 1.00 0.00 H new ATOM 0 HA LEU A 1 1.466 -4.623 -9.635 1.00 0.00 H new ATOM 0 HB2 LEU A 1 0.376 -7.443 -10.065 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -0.528 -6.054 -9.497 1.00 0.00 H new ATOM 0 HG LEU A 1 0.956 -5.875 -12.131 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -1.077 -6.709 -13.280 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -0.371 -7.967 -12.237 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -1.817 -7.077 -11.704 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -0.898 -4.303 -12.631 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -1.636 -4.673 -11.055 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -0.062 -3.846 -11.128 1.00 0.00 H new ATOM 22 N LYS A 2 2.537 -5.331 -7.459 1.00 0.00 N ATOM 23 CA LYS A 2 2.916 -5.705 -6.101 1.00 0.00 C ATOM 24 C LYS A 2 3.284 -4.469 -5.289 1.00 0.00 C ATOM 25 O LYS A 2 3.195 -3.344 -5.779 1.00 0.00 O ATOM 26 CB LYS A 2 4.101 -6.673 -6.131 1.00 0.00 C ATOM 27 CG LYS A 2 5.231 -6.078 -6.974 1.00 0.00 C ATOM 28 CD LYS A 2 4.906 -6.232 -8.463 1.00 0.00 C ATOM 29 CE LYS A 2 6.207 -6.361 -9.256 1.00 0.00 C ATOM 30 NZ LYS A 2 6.094 -5.594 -10.527 1.00 0.00 N ATOM 0 H LYS A 2 2.754 -4.367 -7.713 1.00 0.00 H new ATOM 0 HA LYS A 2 2.064 -6.195 -5.630 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.453 -6.864 -5.117 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.790 -7.631 -6.547 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.364 -5.024 -6.729 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.171 -6.580 -6.744 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.282 -7.112 -8.621 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.337 -5.371 -8.813 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.043 -5.986 -8.666 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.412 -7.410 -9.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.041 -5.452 -10.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.505 -6.123 -11.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.657 -4.670 -10.337 1.00 0.00 H new ATOM 44 N CYS A 3 3.693 -4.686 -4.045 1.00 0.00 N ATOM 45 CA CYS A 3 4.068 -3.579 -3.172 1.00 0.00 C ATOM 46 C CYS A 3 4.651 -4.101 -1.863 1.00 0.00 C ATOM 47 O CYS A 3 4.696 -5.309 -1.630 1.00 0.00 O ATOM 48 CB CYS A 3 2.842 -2.711 -2.875 1.00 0.00 C ATOM 49 SG CYS A 3 1.360 -3.502 -3.549 1.00 0.00 S ATOM 0 H CYS A 3 3.773 -5.610 -3.620 1.00 0.00 H new ATOM 0 HA CYS A 3 4.824 -2.981 -3.680 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.735 -2.571 -1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.970 -1.721 -3.314 1.00 0.00 H new ATOM 54 N TYR A 4 5.092 -3.183 -1.010 1.00 0.00 N ATOM 55 CA TYR A 4 5.665 -3.560 0.276 1.00 0.00 C ATOM 56 C TYR A 4 4.556 -3.890 1.265 1.00 0.00 C ATOM 57 O TYR A 4 4.106 -3.030 2.023 1.00 0.00 O ATOM 58 CB TYR A 4 6.524 -2.421 0.824 1.00 0.00 C ATOM 59 CG TYR A 4 7.856 -2.414 0.115 1.00 0.00 C ATOM 60 CD1 TYR A 4 8.691 -3.535 0.184 1.00 0.00 C ATOM 61 CD2 TYR A 4 8.255 -1.287 -0.613 1.00 0.00 C ATOM 62 CE1 TYR A 4 9.924 -3.529 -0.475 1.00 0.00 C ATOM 63 CE2 TYR A 4 9.489 -1.282 -1.273 1.00 0.00 C ATOM 64 CZ TYR A 4 10.324 -2.403 -1.204 1.00 0.00 C ATOM 65 OH TYR A 4 11.542 -2.398 -1.854 1.00 0.00 O ATOM 0 H TYR A 4 5.064 -2.178 -1.184 1.00 0.00 H new ATOM 0 HA TYR A 4 6.291 -4.441 0.135 1.00 0.00 H new ATOM 0 HB2 TYR A 4 6.018 -1.467 0.680 1.00 0.00 H new ATOM 0 HB3 TYR A 4 6.671 -2.545 1.897 1.00 0.00 H new ATOM 0 HD1 TYR A 4 8.383 -4.404 0.746 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.611 -0.422 -0.665 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.568 -4.394 -0.422 1.00 0.00 H new ATOM 0 HE2 TYR A 4 9.797 -0.413 -1.836 1.00 0.00 H new ATOM 0 HH TYR A 4 11.664 -1.541 -2.313 1.00 0.00 H new ATOM 75 N GLN A 5 4.117 -5.140 1.243 1.00 0.00 N ATOM 76 CA GLN A 5 3.050 -5.583 2.134 1.00 0.00 C ATOM 77 C GLN A 5 3.616 -6.099 3.453 1.00 0.00 C ATOM 78 O GLN A 5 3.099 -5.783 4.525 1.00 0.00 O ATOM 79 CB GLN A 5 2.233 -6.688 1.460 1.00 0.00 C ATOM 80 CG GLN A 5 0.774 -6.590 1.909 1.00 0.00 C ATOM 81 CD GLN A 5 0.108 -7.958 1.820 1.00 0.00 C ATOM 82 OE1 GLN A 5 -0.099 -8.644 2.910 1.00 0.00 O flip ATOM 83 NE2 GLN A 5 -0.234 -8.414 0.729 1.00 0.00 N flip ATOM 0 H GLN A 5 4.480 -5.863 0.622 1.00 0.00 H new ATOM 0 HA GLN A 5 2.407 -4.728 2.344 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.298 -6.593 0.376 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.640 -7.665 1.720 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.724 -6.218 2.932 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.240 -5.875 1.284 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.071 -7.876 -0.122 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.680 -9.330 0.676 1.00 0.00 H new ATOM 92 N HIS A 6 4.676 -6.898 3.371 1.00 0.00 N ATOM 93 CA HIS A 6 5.292 -7.450 4.572 1.00 0.00 C ATOM 94 C HIS A 6 6.779 -7.105 4.626 1.00 0.00 C ATOM 95 O HIS A 6 7.597 -7.916 5.060 1.00 0.00 O ATOM 96 CB HIS A 6 5.112 -8.972 4.597 1.00 0.00 C ATOM 97 CG HIS A 6 4.393 -9.376 5.856 1.00 0.00 C ATOM 98 ND1 HIS A 6 3.013 -9.318 5.970 1.00 0.00 N ATOM 99 CD2 HIS A 6 4.849 -9.848 7.063 1.00 0.00 C ATOM 100 CE1 HIS A 6 2.690 -9.742 7.206 1.00 0.00 C ATOM 101 NE2 HIS A 6 3.772 -10.078 7.914 1.00 0.00 N ATOM 0 H HIS A 6 5.122 -7.175 2.496 1.00 0.00 H new ATOM 0 HA HIS A 6 4.803 -7.012 5.442 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.546 -9.296 3.723 1.00 0.00 H new ATOM 0 HB3 HIS A 6 6.083 -9.464 4.547 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.886 -10.015 7.314 1.00 0.00 H new ATOM 0 HE1 HIS A 6 1.679 -9.803 7.580 1.00 0.00 H new ATOM 0 HE2 HIS A 6 3.802 -10.428 8.872 1.00 0.00 H new ATOM 109 N GLY A 7 7.119 -5.896 4.191 1.00 0.00 N ATOM 110 CA GLY A 7 8.509 -5.454 4.202 1.00 0.00 C ATOM 111 C GLY A 7 9.224 -5.847 2.914 1.00 0.00 C ATOM 112 O GLY A 7 10.372 -5.462 2.689 1.00 0.00 O ATOM 0 H GLY A 7 6.457 -5.210 3.829 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.548 -4.372 4.327 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.026 -5.892 5.056 1.00 0.00 H new ATOM 116 N LYS A 8 8.542 -6.615 2.072 1.00 0.00 N ATOM 117 CA LYS A 8 9.130 -7.049 0.809 1.00 0.00 C ATOM 118 C LYS A 8 8.115 -6.942 -0.322 1.00 0.00 C ATOM 119 O LYS A 8 7.019 -7.499 -0.240 1.00 0.00 O ATOM 120 CB LYS A 8 9.612 -8.496 0.926 1.00 0.00 C ATOM 121 CG LYS A 8 9.804 -8.854 2.400 1.00 0.00 C ATOM 122 CD LYS A 8 10.375 -10.268 2.513 1.00 0.00 C ATOM 123 CE LYS A 8 11.903 -10.205 2.523 1.00 0.00 C ATOM 124 NZ LYS A 8 12.354 -9.290 3.609 1.00 0.00 N ATOM 0 H LYS A 8 7.592 -6.947 2.237 1.00 0.00 H new ATOM 0 HA LYS A 8 9.976 -6.400 0.585 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.887 -9.170 0.469 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.550 -8.623 0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.478 -8.140 2.874 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.852 -8.792 2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.015 -10.745 3.425 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.032 -10.878 1.677 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.318 -11.201 2.676 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.270 -9.852 1.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.192 -9.692 4.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.595 -8.363 3.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.591 -9.176 4.306 1.00 0.00 H new ATOM 138 N VAL A 9 8.486 -6.227 -1.379 1.00 0.00 N ATOM 139 CA VAL A 9 7.600 -6.059 -2.523 1.00 0.00 C ATOM 140 C VAL A 9 6.956 -7.390 -2.891 1.00 0.00 C ATOM 141 O VAL A 9 7.565 -8.216 -3.571 1.00 0.00 O ATOM 142 CB VAL A 9 8.388 -5.522 -3.718 1.00 0.00 C ATOM 143 CG1 VAL A 9 7.420 -5.118 -4.831 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.201 -4.302 -3.283 1.00 0.00 C ATOM 0 H VAL A 9 9.388 -5.758 -1.466 1.00 0.00 H new ATOM 0 HA VAL A 9 6.818 -5.348 -2.258 1.00 0.00 H new ATOM 0 HB VAL A 9 9.060 -6.297 -4.087 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.983 -4.735 -5.682 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.839 -5.987 -5.141 1.00 0.00 H new ATOM 0 HG13 VAL A 9 6.746 -4.344 -4.464 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.764 -3.918 -4.134 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.527 -3.529 -2.914 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.892 -4.589 -2.491 1.00 0.00 H new ATOM 154 N VAL A 10 5.729 -7.596 -2.429 1.00 0.00 N ATOM 155 CA VAL A 10 5.020 -8.840 -2.712 1.00 0.00 C ATOM 156 C VAL A 10 3.707 -8.571 -3.441 1.00 0.00 C ATOM 157 O VAL A 10 3.098 -7.514 -3.275 1.00 0.00 O ATOM 158 CB VAL A 10 4.739 -9.581 -1.404 1.00 0.00 C ATOM 159 CG1 VAL A 10 6.052 -10.112 -0.825 1.00 0.00 C ATOM 160 CG2 VAL A 10 4.095 -8.620 -0.404 1.00 0.00 C ATOM 0 H VAL A 10 5.208 -6.927 -1.863 1.00 0.00 H new ATOM 0 HA VAL A 10 5.650 -9.454 -3.356 1.00 0.00 H new ATOM 0 HB VAL A 10 4.064 -10.414 -1.597 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.851 -10.640 0.107 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.514 -10.796 -1.537 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.728 -9.279 -0.632 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.894 -9.147 0.529 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.772 -7.787 -0.212 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.160 -8.240 -0.815 1.00 0.00 H new ATOM 170 N THR A 11 3.275 -9.539 -4.245 1.00 0.00 N ATOM 171 CA THR A 11 2.031 -9.403 -4.995 1.00 0.00 C ATOM 172 C THR A 11 0.832 -9.678 -4.091 1.00 0.00 C ATOM 173 O THR A 11 0.577 -10.820 -3.712 1.00 0.00 O ATOM 174 CB THR A 11 2.022 -10.381 -6.171 1.00 0.00 C ATOM 175 OG1 THR A 11 3.258 -10.296 -6.866 1.00 0.00 O ATOM 176 CG2 THR A 11 0.875 -10.030 -7.121 1.00 0.00 C ATOM 0 H THR A 11 3.765 -10.421 -4.393 1.00 0.00 H new ATOM 0 HA THR A 11 1.962 -8.383 -5.372 1.00 0.00 H new ATOM 0 HB THR A 11 1.884 -11.396 -5.798 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.254 -10.924 -7.619 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.870 -10.728 -7.958 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.073 -10.097 -6.587 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.010 -9.015 -7.495 1.00 0.00 H new ATOM 184 N CYS A 12 0.106 -8.620 -3.748 1.00 0.00 N ATOM 185 CA CYS A 12 -1.061 -8.751 -2.880 1.00 0.00 C ATOM 186 C CYS A 12 -2.098 -9.698 -3.482 1.00 0.00 C ATOM 187 O CYS A 12 -1.808 -10.438 -4.423 1.00 0.00 O ATOM 188 CB CYS A 12 -1.695 -7.377 -2.648 1.00 0.00 C ATOM 189 SG CYS A 12 -1.123 -6.714 -1.064 1.00 0.00 S ATOM 0 H CYS A 12 0.302 -7.667 -4.055 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.728 -9.168 -1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.426 -6.698 -3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.782 -7.460 -2.649 1.00 0.00 H new ATOM 194 N HIS A 13 -3.305 -9.668 -2.924 1.00 0.00 N ATOM 195 CA HIS A 13 -4.388 -10.524 -3.393 1.00 0.00 C ATOM 196 C HIS A 13 -4.596 -10.373 -4.897 1.00 0.00 C ATOM 197 O HIS A 13 -3.961 -9.539 -5.543 1.00 0.00 O ATOM 198 CB HIS A 13 -5.681 -10.161 -2.663 1.00 0.00 C ATOM 199 CG HIS A 13 -5.712 -10.839 -1.320 1.00 0.00 C ATOM 200 ND1 HIS A 13 -4.576 -10.991 -0.541 1.00 0.00 N ATOM 201 CD2 HIS A 13 -6.735 -11.413 -0.606 1.00 0.00 C ATOM 202 CE1 HIS A 13 -4.939 -11.631 0.585 1.00 0.00 C ATOM 203 NE2 HIS A 13 -6.245 -11.912 0.596 1.00 0.00 N ATOM 0 H HIS A 13 -3.557 -9.059 -2.146 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.120 -11.560 -3.184 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -5.748 -9.080 -2.537 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.543 -10.467 -3.256 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.764 -11.468 -0.929 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -4.258 -11.887 1.383 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.770 -12.390 1.329 1.00 0.00 H new ATOM 211 N ARG A 14 -5.492 -11.190 -5.443 1.00 0.00 N ATOM 212 CA ARG A 14 -5.788 -11.150 -6.872 1.00 0.00 C ATOM 213 C ARG A 14 -6.896 -10.144 -7.163 1.00 0.00 C ATOM 214 O ARG A 14 -7.339 -10.007 -8.303 1.00 0.00 O ATOM 215 CB ARG A 14 -6.223 -12.538 -7.347 1.00 0.00 C ATOM 216 CG ARG A 14 -5.726 -12.776 -8.774 1.00 0.00 C ATOM 217 CD ARG A 14 -5.986 -14.231 -9.167 1.00 0.00 C ATOM 218 NE ARG A 14 -5.703 -14.429 -10.584 1.00 0.00 N ATOM 219 CZ ARG A 14 -4.458 -14.386 -11.046 1.00 0.00 C ATOM 220 NH1 ARG A 14 -3.466 -14.172 -10.226 1.00 0.00 N ATOM 221 NH2 ARG A 14 -4.228 -14.558 -12.319 1.00 0.00 N ATOM 0 H ARG A 14 -6.024 -11.886 -4.920 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.887 -10.844 -7.404 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.823 -13.302 -6.681 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.309 -12.621 -7.312 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.236 -12.105 -9.465 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.661 -12.554 -8.842 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.362 -14.894 -8.568 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.023 -14.492 -8.956 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.473 -14.603 -11.230 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.647 -14.038 -9.231 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.510 -14.139 -10.580 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.004 -14.725 -12.959 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.272 -14.525 -12.674 1.00 0.00 H new ATOM 235 N ASP A 15 -7.344 -9.443 -6.126 1.00 0.00 N ATOM 236 CA ASP A 15 -8.406 -8.455 -6.289 1.00 0.00 C ATOM 237 C ASP A 15 -7.871 -7.045 -6.065 1.00 0.00 C ATOM 238 O ASP A 15 -8.445 -6.070 -6.551 1.00 0.00 O ATOM 239 CB ASP A 15 -9.537 -8.735 -5.297 1.00 0.00 C ATOM 240 CG ASP A 15 -9.921 -10.209 -5.342 1.00 0.00 C ATOM 241 OD1 ASP A 15 -10.639 -10.587 -6.254 1.00 0.00 O ATOM 242 OD2 ASP A 15 -9.494 -10.940 -4.463 1.00 0.00 O ATOM 0 H ASP A 15 -6.993 -9.539 -5.173 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.787 -8.528 -7.308 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.222 -8.464 -4.289 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.403 -8.118 -5.537 1.00 0.00 H new ATOM 247 N MET A 16 -6.774 -6.940 -5.324 1.00 0.00 N ATOM 248 CA MET A 16 -6.179 -5.644 -5.040 1.00 0.00 C ATOM 249 C MET A 16 -5.221 -5.233 -6.151 1.00 0.00 C ATOM 250 O MET A 16 -4.282 -5.958 -6.477 1.00 0.00 O ATOM 251 CB MET A 16 -5.437 -5.709 -3.708 1.00 0.00 C ATOM 252 CG MET A 16 -6.455 -5.809 -2.573 1.00 0.00 C ATOM 253 SD MET A 16 -5.602 -5.695 -0.981 1.00 0.00 S ATOM 254 CE MET A 16 -6.971 -6.277 0.049 1.00 0.00 C ATOM 0 H MET A 16 -6.282 -7.733 -4.912 1.00 0.00 H new ATOM 0 HA MET A 16 -6.972 -4.898 -4.982 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.769 -6.570 -3.691 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.816 -4.822 -3.580 1.00 0.00 H new ATOM 0 HG2 MET A 16 -7.192 -5.010 -2.660 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.998 -6.752 -2.640 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.661 -6.288 1.094 1.00 0.00 H new ATOM 0 HE2 MET A 16 -7.825 -5.610 -0.070 1.00 0.00 H new ATOM 0 HE3 MET A 16 -7.253 -7.285 -0.256 1.00 0.00 H new ATOM 264 N LYS A 17 -5.469 -4.063 -6.730 1.00 0.00 N ATOM 265 CA LYS A 17 -4.626 -3.561 -7.809 1.00 0.00 C ATOM 266 C LYS A 17 -3.942 -2.260 -7.399 1.00 0.00 C ATOM 267 O LYS A 17 -3.085 -1.747 -8.117 1.00 0.00 O ATOM 268 CB LYS A 17 -5.469 -3.321 -9.063 1.00 0.00 C ATOM 269 CG LYS A 17 -6.173 -4.618 -9.462 1.00 0.00 C ATOM 270 CD LYS A 17 -6.815 -4.447 -10.840 1.00 0.00 C ATOM 271 CE LYS A 17 -7.406 -5.781 -11.296 1.00 0.00 C ATOM 272 NZ LYS A 17 -8.584 -6.118 -10.448 1.00 0.00 N ATOM 0 H LYS A 17 -6.241 -3.448 -6.473 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.861 -4.308 -8.021 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.205 -2.539 -8.875 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.835 -2.973 -9.879 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.458 -5.441 -9.482 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.933 -4.873 -8.724 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.595 -3.687 -10.798 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.072 -4.102 -11.559 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.703 -5.720 -12.343 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.655 -6.568 -11.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.115 -6.898 -10.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.260 -6.407 -9.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.200 -5.284 -10.363 1.00 0.00 H new ATOM 286 N PHE A 18 -4.328 -1.730 -6.243 1.00 0.00 N ATOM 287 CA PHE A 18 -3.744 -0.486 -5.750 1.00 0.00 C ATOM 288 C PHE A 18 -2.978 -0.727 -4.457 1.00 0.00 C ATOM 289 O PHE A 18 -3.454 -1.419 -3.558 1.00 0.00 O ATOM 290 CB PHE A 18 -4.843 0.548 -5.507 1.00 0.00 C ATOM 291 CG PHE A 18 -5.689 0.689 -6.750 1.00 0.00 C ATOM 292 CD1 PHE A 18 -6.766 -0.180 -6.966 1.00 0.00 C ATOM 293 CD2 PHE A 18 -5.397 1.688 -7.687 1.00 0.00 C ATOM 294 CE1 PHE A 18 -7.550 -0.050 -8.118 1.00 0.00 C ATOM 295 CE2 PHE A 18 -6.182 1.818 -8.839 1.00 0.00 C ATOM 296 CZ PHE A 18 -7.258 0.949 -9.054 1.00 0.00 C ATOM 0 H PHE A 18 -5.037 -2.138 -5.634 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.052 -0.111 -6.504 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.464 0.243 -4.665 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.401 1.509 -5.245 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -6.991 -0.950 -6.244 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.566 2.358 -7.521 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -8.380 -0.720 -8.285 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.957 2.589 -9.562 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.863 1.049 -9.943 1.00 0.00 H new ATOM 306 N CYS A 19 -1.789 -0.140 -4.370 1.00 0.00 N ATOM 307 CA CYS A 19 -0.962 -0.284 -3.180 1.00 0.00 C ATOM 308 C CYS A 19 -0.998 1.011 -2.381 1.00 0.00 C ATOM 309 O CYS A 19 -1.144 2.089 -2.952 1.00 0.00 O ATOM 310 CB CYS A 19 0.480 -0.609 -3.580 1.00 0.00 C ATOM 311 SG CYS A 19 0.493 -2.058 -4.664 1.00 0.00 S ATOM 0 H CYS A 19 -1.379 0.436 -5.105 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.349 -1.099 -2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.928 0.244 -4.090 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.081 -0.801 -2.691 1.00 0.00 H new ATOM 316 N TYR A 20 -0.878 0.913 -1.062 1.00 0.00 N ATOM 317 CA TYR A 20 -0.916 2.112 -0.237 1.00 0.00 C ATOM 318 C TYR A 20 0.049 2.015 0.939 1.00 0.00 C ATOM 319 O TYR A 20 0.463 0.926 1.336 1.00 0.00 O ATOM 320 CB TYR A 20 -2.335 2.343 0.286 1.00 0.00 C ATOM 321 CG TYR A 20 -2.697 1.253 1.265 1.00 0.00 C ATOM 322 CD1 TYR A 20 -2.208 1.302 2.575 1.00 0.00 C ATOM 323 CD2 TYR A 20 -3.521 0.196 0.863 1.00 0.00 C ATOM 324 CE1 TYR A 20 -2.543 0.294 3.484 1.00 0.00 C ATOM 325 CE2 TYR A 20 -3.857 -0.813 1.774 1.00 0.00 C ATOM 326 CZ TYR A 20 -3.368 -0.765 3.085 1.00 0.00 C ATOM 327 OH TYR A 20 -3.698 -1.760 3.983 1.00 0.00 O ATOM 0 H TYR A 20 -0.757 0.038 -0.552 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.610 2.952 -0.861 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.401 3.317 0.770 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.042 2.351 -0.543 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.572 2.118 2.884 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.897 0.158 -0.149 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.165 0.332 4.495 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.494 -1.629 1.465 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.278 -2.417 3.545 1.00 0.00 H new ATOM 337 N HIS A 21 0.394 3.173 1.492 1.00 0.00 N ATOM 338 CA HIS A 21 1.304 3.237 2.628 1.00 0.00 C ATOM 339 C HIS A 21 0.658 4.013 3.768 1.00 0.00 C ATOM 340 O HIS A 21 0.825 5.227 3.878 1.00 0.00 O ATOM 341 CB HIS A 21 2.600 3.930 2.213 1.00 0.00 C ATOM 342 CG HIS A 21 3.743 3.393 3.029 1.00 0.00 C ATOM 343 ND1 HIS A 21 4.904 2.911 2.447 1.00 0.00 N ATOM 344 CD2 HIS A 21 3.919 3.259 4.385 1.00 0.00 C ATOM 345 CE1 HIS A 21 5.721 2.514 3.440 1.00 0.00 C ATOM 346 NE2 HIS A 21 5.169 2.703 4.642 1.00 0.00 N ATOM 0 H HIS A 21 0.056 4.080 1.171 1.00 0.00 H new ATOM 0 HA HIS A 21 1.525 2.223 2.962 1.00 0.00 H new ATOM 0 HB2 HIS A 21 2.789 3.765 1.152 1.00 0.00 H new ATOM 0 HB3 HIS A 21 2.511 5.007 2.358 1.00 0.00 H new ATOM 0 HD2 HIS A 21 3.197 3.542 5.137 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.704 2.094 3.284 1.00 0.00 H new ATOM 0 HE2 HIS A 21 5.576 2.487 5.552 1.00 0.00 H new ATOM 354 N ASN A 22 -0.090 3.310 4.610 1.00 0.00 N ATOM 355 CA ASN A 22 -0.763 3.956 5.730 1.00 0.00 C ATOM 356 C ASN A 22 0.253 4.500 6.729 1.00 0.00 C ATOM 357 O ASN A 22 1.244 3.841 7.043 1.00 0.00 O ATOM 358 CB ASN A 22 -1.689 2.960 6.430 1.00 0.00 C ATOM 359 CG ASN A 22 -3.126 3.170 5.966 1.00 0.00 C ATOM 360 OD1 ASN A 22 -3.411 3.087 4.695 1.00 0.00 O flip ATOM 361 ND2 ASN A 22 -4.013 3.417 6.784 1.00 0.00 N flip ATOM 0 H ASN A 22 -0.245 2.304 4.540 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.352 4.787 5.342 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.373 1.940 6.211 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.625 3.088 7.511 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.788 3.481 7.777 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.973 3.557 6.469 1.00 0.00 H new ATOM 368 N THR A 23 -0.003 5.705 7.225 1.00 0.00 N ATOM 369 CA THR A 23 0.892 6.330 8.190 1.00 0.00 C ATOM 370 C THR A 23 0.225 6.420 9.558 1.00 0.00 C ATOM 371 O THR A 23 0.898 6.541 10.581 1.00 0.00 O ATOM 372 CB THR A 23 1.275 7.732 7.713 1.00 0.00 C ATOM 373 OG1 THR A 23 0.117 8.400 7.235 1.00 0.00 O ATOM 374 CG2 THR A 23 2.307 7.628 6.590 1.00 0.00 C ATOM 0 H THR A 23 -0.818 6.266 6.976 1.00 0.00 H new ATOM 0 HA THR A 23 1.790 5.718 8.276 1.00 0.00 H new ATOM 0 HB THR A 23 1.702 8.294 8.543 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.368 7.813 6.618 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.578 8.628 6.252 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.196 7.116 6.959 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.884 7.066 5.758 1.00 0.00 H new ATOM 382 N GLY A 24 -1.104 6.364 9.568 1.00 0.00 N ATOM 383 CA GLY A 24 -1.850 6.443 10.818 1.00 0.00 C ATOM 384 C GLY A 24 -1.573 7.764 11.528 1.00 0.00 C ATOM 385 O GLY A 24 -0.990 8.679 10.946 1.00 0.00 O ATOM 0 H GLY A 24 -1.681 6.265 8.733 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.917 6.349 10.617 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.573 5.611 11.466 1.00 0.00 H new ATOM 389 N MET A 25 -1.992 7.857 12.785 1.00 0.00 N ATOM 390 CA MET A 25 -1.778 9.074 13.558 1.00 0.00 C ATOM 391 C MET A 25 -0.299 9.455 13.550 1.00 0.00 C ATOM 392 O MET A 25 0.573 8.587 13.576 1.00 0.00 O ATOM 393 CB MET A 25 -2.246 8.867 15.000 1.00 0.00 C ATOM 394 CG MET A 25 -3.732 8.501 15.008 1.00 0.00 C ATOM 395 SD MET A 25 -4.330 8.449 16.715 1.00 0.00 S ATOM 396 CE MET A 25 -6.097 8.357 16.334 1.00 0.00 C ATOM 0 H MET A 25 -2.477 7.113 13.286 1.00 0.00 H new ATOM 0 HA MET A 25 -2.354 9.880 13.103 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.663 8.076 15.472 1.00 0.00 H new ATOM 0 HB3 MET A 25 -2.081 9.775 15.581 1.00 0.00 H new ATOM 0 HG2 MET A 25 -4.301 9.232 14.434 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.882 7.533 14.529 1.00 0.00 H new ATOM 0 HE1 MET A 25 -6.668 8.315 17.262 1.00 0.00 H new ATOM 0 HE2 MET A 25 -6.393 9.238 15.765 1.00 0.00 H new ATOM 0 HE3 MET A 25 -6.296 7.462 15.745 1.00 0.00 H new ATOM 406 N PRO A 26 -0.003 10.728 13.512 1.00 0.00 N ATOM 407 CA PRO A 26 1.402 11.227 13.500 1.00 0.00 C ATOM 408 C PRO A 26 2.086 11.063 14.855 1.00 0.00 C ATOM 409 O PRO A 26 1.733 11.736 15.825 1.00 0.00 O ATOM 410 CB PRO A 26 1.260 12.706 13.137 1.00 0.00 C ATOM 411 CG PRO A 26 -0.113 13.091 13.579 1.00 0.00 C ATOM 412 CD PRO A 26 -0.976 11.832 13.479 1.00 0.00 C ATOM 0 HA PRO A 26 2.025 10.670 12.801 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.018 13.308 13.638 1.00 0.00 H new ATOM 0 HB3 PRO A 26 1.386 12.862 12.066 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.099 13.470 14.601 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.514 13.886 12.950 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.682 11.766 14.306 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -1.561 11.821 12.559 1.00 0.00 H new ATOM 420 N PHE A 27 3.068 10.168 14.914 1.00 0.00 N ATOM 421 CA PHE A 27 3.796 9.928 16.154 1.00 0.00 C ATOM 422 C PHE A 27 5.300 9.932 15.898 1.00 0.00 C ATOM 423 O PHE A 27 5.746 10.192 14.780 1.00 0.00 O ATOM 424 CB PHE A 27 3.378 8.585 16.755 1.00 0.00 C ATOM 425 CG PHE A 27 2.283 8.808 17.771 1.00 0.00 C ATOM 426 CD1 PHE A 27 0.959 8.975 17.348 1.00 0.00 C ATOM 427 CD2 PHE A 27 2.592 8.848 19.135 1.00 0.00 C ATOM 428 CE1 PHE A 27 -0.056 9.182 18.290 1.00 0.00 C ATOM 429 CE2 PHE A 27 1.577 9.055 20.077 1.00 0.00 C ATOM 430 CZ PHE A 27 0.253 9.223 19.655 1.00 0.00 C ATOM 0 H PHE A 27 3.376 9.601 14.124 1.00 0.00 H new ATOM 0 HA PHE A 27 3.557 10.726 16.856 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.029 7.915 15.969 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.234 8.103 17.227 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.720 8.944 16.295 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.613 8.719 19.461 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.078 9.310 17.964 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.816 9.085 21.130 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.530 9.384 20.382 1.00 0.00 H new ATOM 440 N ARG A 28 6.077 9.648 16.937 1.00 0.00 N ATOM 441 CA ARG A 28 7.529 9.630 16.804 1.00 0.00 C ATOM 442 C ARG A 28 8.100 8.289 17.254 1.00 0.00 C ATOM 443 O ARG A 28 9.313 8.081 17.227 1.00 0.00 O ATOM 444 CB ARG A 28 8.143 10.753 17.640 1.00 0.00 C ATOM 445 CG ARG A 28 7.263 12.001 17.545 1.00 0.00 C ATOM 446 CD ARG A 28 8.140 13.227 17.289 1.00 0.00 C ATOM 447 NE ARG A 28 7.308 14.380 16.969 1.00 0.00 N ATOM 448 CZ ARG A 28 6.643 15.031 17.918 1.00 0.00 C ATOM 449 NH1 ARG A 28 6.741 14.648 19.162 1.00 0.00 N ATOM 450 NH2 ARG A 28 5.895 16.053 17.608 1.00 0.00 N ATOM 0 H ARG A 28 5.731 9.429 17.871 1.00 0.00 H new ATOM 0 HA ARG A 28 7.777 9.779 15.753 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.235 10.438 18.680 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.149 10.977 17.285 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.537 11.886 16.740 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.698 12.131 18.468 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.747 13.440 18.169 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.828 13.026 16.468 1.00 0.00 H new ATOM 0 HE ARG A 28 7.235 14.693 16.001 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.328 13.850 19.405 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.231 15.147 19.891 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.820 16.354 16.636 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.385 16.552 18.337 1.00 0.00 H new ATOM 464 N ASN A 29 7.222 7.382 17.669 1.00 0.00 N ATOM 465 CA ASN A 29 7.656 6.065 18.122 1.00 0.00 C ATOM 466 C ASN A 29 8.436 5.350 17.023 1.00 0.00 C ATOM 467 O ASN A 29 9.173 4.401 17.289 1.00 0.00 O ATOM 468 CB ASN A 29 6.444 5.223 18.522 1.00 0.00 C ATOM 469 CG ASN A 29 5.723 4.725 17.274 1.00 0.00 C ATOM 470 OD1 ASN A 29 6.087 5.093 16.157 1.00 0.00 O ATOM 471 ND2 ASN A 29 4.715 3.905 17.398 1.00 0.00 N ATOM 0 H ASN A 29 6.214 7.532 17.701 1.00 0.00 H new ATOM 0 HA ASN A 29 8.307 6.196 18.987 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.763 4.377 19.130 1.00 0.00 H new ATOM 0 HB3 ASN A 29 5.764 5.816 19.133 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.227 3.568 16.568 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.415 3.602 18.325 1.00 0.00 H new ATOM 478 N LEU A 30 8.269 5.814 15.788 1.00 0.00 N ATOM 479 CA LEU A 30 8.964 5.211 14.656 1.00 0.00 C ATOM 480 C LEU A 30 8.643 3.724 14.554 1.00 0.00 C ATOM 481 O LEU A 30 9.518 2.907 14.269 1.00 0.00 O ATOM 482 CB LEU A 30 10.474 5.397 14.812 1.00 0.00 C ATOM 483 CG LEU A 30 11.123 5.491 13.431 1.00 0.00 C ATOM 484 CD1 LEU A 30 11.035 6.930 12.921 1.00 0.00 C ATOM 485 CD2 LEU A 30 12.592 5.074 13.528 1.00 0.00 C ATOM 0 H LEU A 30 7.664 6.599 15.547 1.00 0.00 H new ATOM 0 HA LEU A 30 8.627 5.706 13.745 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.682 6.300 15.385 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.898 4.561 15.369 1.00 0.00 H new ATOM 0 HG LEU A 30 10.601 4.829 12.740 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.498 6.996 11.936 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.989 7.228 12.851 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.555 7.593 13.612 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.055 5.141 12.543 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.113 5.736 14.220 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.656 4.048 13.890 1.00 0.00 H new ATOM 497 N LYS A 31 7.381 3.379 14.789 1.00 0.00 N ATOM 498 CA LYS A 31 6.954 1.986 14.720 1.00 0.00 C ATOM 499 C LYS A 31 5.480 1.902 14.325 1.00 0.00 C ATOM 500 O LYS A 31 4.666 1.306 15.031 1.00 0.00 O ATOM 501 CB LYS A 31 7.178 1.304 16.074 1.00 0.00 C ATOM 502 CG LYS A 31 8.368 0.345 15.975 1.00 0.00 C ATOM 503 CD LYS A 31 7.897 -0.995 15.406 1.00 0.00 C ATOM 504 CE LYS A 31 7.693 -1.994 16.547 1.00 0.00 C ATOM 505 NZ LYS A 31 9.001 -2.618 16.899 1.00 0.00 N ATOM 0 H LYS A 31 6.641 4.039 15.027 1.00 0.00 H new ATOM 0 HA LYS A 31 7.546 1.473 13.962 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.365 2.053 16.844 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.282 0.759 16.371 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.141 0.772 15.336 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.813 0.198 16.959 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.966 -0.861 14.856 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.632 -1.380 14.699 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.273 -1.489 17.417 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.979 -2.762 16.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.864 -3.297 17.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.384 -3.113 16.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.668 -1.879 17.200 1.00 0.00 H new ATOM 519 N LEU A 32 5.146 2.504 13.189 1.00 0.00 N ATOM 520 CA LEU A 32 3.769 2.493 12.705 1.00 0.00 C ATOM 521 C LEU A 32 3.730 2.162 11.218 1.00 0.00 C ATOM 522 O LEU A 32 3.676 3.057 10.375 1.00 0.00 O ATOM 523 CB LEU A 32 3.121 3.858 12.939 1.00 0.00 C ATOM 524 CG LEU A 32 2.945 4.089 14.441 1.00 0.00 C ATOM 525 CD1 LEU A 32 3.140 5.573 14.758 1.00 0.00 C ATOM 526 CD2 LEU A 32 1.537 3.660 14.860 1.00 0.00 C ATOM 0 H LEU A 32 5.804 3.002 12.589 1.00 0.00 H new ATOM 0 HA LEU A 32 3.217 1.730 13.254 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.741 4.645 12.510 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.154 3.904 12.438 1.00 0.00 H new ATOM 0 HG LEU A 32 3.684 3.502 14.987 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.014 5.736 15.828 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.142 5.880 14.459 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.403 6.162 14.212 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.410 3.824 15.930 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.800 4.247 14.313 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.397 2.603 14.636 1.00 0.00 H new ATOM 538 N ILE A 33 3.759 0.872 10.903 1.00 0.00 N ATOM 539 CA ILE A 33 3.729 0.437 9.512 1.00 0.00 C ATOM 540 C ILE A 33 2.449 -0.337 9.216 1.00 0.00 C ATOM 541 O ILE A 33 2.313 -1.500 9.592 1.00 0.00 O ATOM 542 CB ILE A 33 4.942 -0.447 9.218 1.00 0.00 C ATOM 543 CG1 ILE A 33 4.934 -0.851 7.740 1.00 0.00 C ATOM 544 CG2 ILE A 33 4.882 -1.704 10.088 1.00 0.00 C ATOM 545 CD1 ILE A 33 5.891 0.051 6.957 1.00 0.00 C ATOM 0 H ILE A 33 3.803 0.115 11.585 1.00 0.00 H new ATOM 0 HA ILE A 33 3.758 1.321 8.875 1.00 0.00 H new ATOM 0 HB ILE A 33 5.855 0.106 9.440 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.234 -1.894 7.636 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.926 -0.767 7.335 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.747 -2.333 9.878 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.888 -1.419 11.140 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.969 -2.256 9.867 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.885 -0.237 5.906 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.571 1.089 7.051 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.900 -0.055 7.356 1.00 0.00 H new ATOM 557 N LEU A 34 1.517 0.315 8.528 1.00 0.00 N ATOM 558 CA LEU A 34 0.255 -0.322 8.172 1.00 0.00 C ATOM 559 C LEU A 34 0.118 -0.405 6.659 1.00 0.00 C ATOM 560 O LEU A 34 -0.984 -0.533 6.129 1.00 0.00 O ATOM 561 CB LEU A 34 -0.919 0.470 8.751 1.00 0.00 C ATOM 562 CG LEU A 34 -1.293 -0.098 10.120 1.00 0.00 C ATOM 563 CD1 LEU A 34 -0.182 0.210 11.123 1.00 0.00 C ATOM 564 CD2 LEU A 34 -2.600 0.539 10.597 1.00 0.00 C ATOM 0 H LEU A 34 1.611 1.279 8.208 1.00 0.00 H new ATOM 0 HA LEU A 34 0.246 -1.329 8.588 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.651 1.522 8.843 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.774 0.417 8.078 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.421 -1.178 10.041 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.450 -0.195 12.099 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.750 -0.244 10.785 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.052 1.289 11.202 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.867 0.134 11.573 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.471 1.619 10.675 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.394 0.319 9.883 1.00 0.00 H new ATOM 576 N GLN A 35 1.252 -0.327 5.973 1.00 0.00 N ATOM 577 CA GLN A 35 1.265 -0.389 4.516 1.00 0.00 C ATOM 578 C GLN A 35 0.630 -1.683 4.021 1.00 0.00 C ATOM 579 O GLN A 35 0.905 -2.763 4.543 1.00 0.00 O ATOM 580 CB GLN A 35 2.704 -0.300 4.003 1.00 0.00 C ATOM 581 CG GLN A 35 3.448 -1.586 4.358 1.00 0.00 C ATOM 582 CD GLN A 35 4.903 -1.490 3.912 1.00 0.00 C ATOM 583 OE1 GLN A 35 5.363 -0.418 3.517 1.00 0.00 O ATOM 584 NE2 GLN A 35 5.658 -2.553 3.950 1.00 0.00 N ATOM 0 H GLN A 35 2.172 -0.221 6.400 1.00 0.00 H new ATOM 0 HA GLN A 35 0.686 0.452 4.135 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.709 -0.150 2.923 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.208 0.559 4.446 1.00 0.00 H new ATOM 0 HG2 GLN A 35 3.400 -1.758 5.433 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.968 -2.438 3.877 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.274 -3.440 4.278 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.632 -2.498 3.652 1.00 0.00 H new ATOM 593 N GLY A 36 -0.215 -1.561 3.005 1.00 0.00 N ATOM 594 CA GLY A 36 -0.885 -2.722 2.433 1.00 0.00 C ATOM 595 C GLY A 36 -1.565 -2.354 1.120 1.00 0.00 C ATOM 596 O GLY A 36 -1.504 -1.204 0.681 1.00 0.00 O ATOM 0 H GLY A 36 -0.452 -0.674 2.562 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -0.162 -3.520 2.263 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.624 -3.106 3.137 1.00 0.00 H new ATOM 600 N CYS A 37 -2.215 -3.329 0.494 1.00 0.00 N ATOM 601 CA CYS A 37 -2.898 -3.079 -0.771 1.00 0.00 C ATOM 602 C CYS A 37 -4.410 -3.108 -0.587 1.00 0.00 C ATOM 603 O CYS A 37 -4.915 -3.532 0.454 1.00 0.00 O ATOM 604 CB CYS A 37 -2.493 -4.125 -1.808 1.00 0.00 C ATOM 605 SG CYS A 37 -0.838 -4.748 -1.427 1.00 0.00 S ATOM 0 H CYS A 37 -2.284 -4.288 0.836 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.605 -2.089 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.210 -4.946 -1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.507 -3.687 -2.806 1.00 0.00 H new ATOM 610 N SER A 38 -5.126 -2.653 -1.608 1.00 0.00 N ATOM 611 CA SER A 38 -6.585 -2.626 -1.558 1.00 0.00 C ATOM 612 C SER A 38 -7.174 -2.567 -2.966 1.00 0.00 C ATOM 613 O SER A 38 -6.481 -2.227 -3.925 1.00 0.00 O ATOM 614 CB SER A 38 -7.055 -1.410 -0.760 1.00 0.00 C ATOM 615 OG SER A 38 -8.165 -1.780 0.047 1.00 0.00 O ATOM 0 H SER A 38 -4.724 -2.299 -2.476 1.00 0.00 H new ATOM 0 HA SER A 38 -6.928 -3.539 -1.072 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.245 -1.035 -0.135 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.335 -0.603 -1.436 1.00 0.00 H new ATOM 0 HG SER A 38 -8.468 -1.003 0.562 1.00 0.00 H new ATOM 621 N SER A 39 -8.458 -2.900 -3.079 1.00 0.00 N ATOM 622 CA SER A 39 -9.133 -2.878 -4.373 1.00 0.00 C ATOM 623 C SER A 39 -9.774 -1.515 -4.616 1.00 0.00 C ATOM 624 O SER A 39 -9.923 -1.081 -5.759 1.00 0.00 O ATOM 625 CB SER A 39 -10.207 -3.967 -4.424 1.00 0.00 C ATOM 626 OG SER A 39 -10.198 -4.694 -3.202 1.00 0.00 O ATOM 0 H SER A 39 -9.047 -3.186 -2.297 1.00 0.00 H new ATOM 0 HA SER A 39 -8.393 -3.065 -5.151 1.00 0.00 H new ATOM 0 HB2 SER A 39 -11.187 -3.519 -4.587 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.020 -4.639 -5.262 1.00 0.00 H new ATOM 0 HG SER A 39 -10.886 -5.391 -3.231 1.00 0.00 H new ATOM 632 N SER A 40 -10.147 -0.844 -3.532 1.00 0.00 N ATOM 633 CA SER A 40 -10.767 0.472 -3.632 1.00 0.00 C ATOM 634 C SER A 40 -10.107 1.445 -2.661 1.00 0.00 C ATOM 635 O SER A 40 -10.761 2.338 -2.120 1.00 0.00 O ATOM 636 CB SER A 40 -12.262 0.371 -3.324 1.00 0.00 C ATOM 637 OG SER A 40 -12.765 -0.854 -3.839 1.00 0.00 O ATOM 0 H SER A 40 -10.032 -1.187 -2.578 1.00 0.00 H new ATOM 0 HA SER A 40 -10.633 0.842 -4.648 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.428 0.422 -2.248 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.794 1.212 -3.769 1.00 0.00 H new ATOM 0 HG SER A 40 -13.723 -0.923 -3.642 1.00 0.00 H new ATOM 643 N CYS A 41 -8.807 1.264 -2.445 1.00 0.00 N ATOM 644 CA CYS A 41 -8.061 2.128 -1.537 1.00 0.00 C ATOM 645 C CYS A 41 -8.654 3.533 -1.522 1.00 0.00 C ATOM 646 O CYS A 41 -8.800 4.167 -2.565 1.00 0.00 O ATOM 647 CB CYS A 41 -6.594 2.198 -1.969 1.00 0.00 C ATOM 648 SG CYS A 41 -5.608 2.947 -0.647 1.00 0.00 S ATOM 0 H CYS A 41 -8.251 0.530 -2.884 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.126 1.708 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.222 1.198 -2.192 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.501 2.784 -2.883 1.00 0.00 H new ATOM 653 N SER A 42 -8.992 4.013 -0.328 1.00 0.00 N ATOM 654 CA SER A 42 -9.567 5.345 -0.188 1.00 0.00 C ATOM 655 C SER A 42 -8.476 6.371 0.104 1.00 0.00 C ATOM 656 O SER A 42 -8.279 6.771 1.251 1.00 0.00 O ATOM 657 CB SER A 42 -10.592 5.353 0.946 1.00 0.00 C ATOM 658 OG SER A 42 -11.665 6.219 0.601 1.00 0.00 O ATOM 0 H SER A 42 -8.879 3.504 0.548 1.00 0.00 H new ATOM 0 HA SER A 42 -10.058 5.609 -1.125 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.965 4.344 1.122 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.124 5.686 1.873 1.00 0.00 H new ATOM 0 HG SER A 42 -12.326 6.226 1.325 1.00 0.00 H new ATOM 664 N GLU A 43 -7.771 6.790 -0.941 1.00 0.00 N ATOM 665 CA GLU A 43 -6.702 7.770 -0.784 1.00 0.00 C ATOM 666 C GLU A 43 -7.026 8.742 0.347 1.00 0.00 C ATOM 667 O GLU A 43 -8.174 9.153 0.514 1.00 0.00 O ATOM 668 CB GLU A 43 -6.511 8.548 -2.087 1.00 0.00 C ATOM 669 CG GLU A 43 -5.985 7.607 -3.172 1.00 0.00 C ATOM 670 CD GLU A 43 -4.467 7.727 -3.274 1.00 0.00 C ATOM 671 OE1 GLU A 43 -3.857 8.118 -2.293 1.00 0.00 O ATOM 672 OE2 GLU A 43 -3.940 7.428 -4.332 1.00 0.00 O ATOM 0 H GLU A 43 -7.918 6.470 -1.898 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.782 7.239 -0.539 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.457 8.989 -2.401 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.811 9.370 -1.933 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.262 6.579 -2.939 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.443 7.851 -4.131 1.00 0.00 H new ATOM 679 N THR A 44 -6.007 9.105 1.120 1.00 0.00 N ATOM 680 CA THR A 44 -6.197 10.030 2.232 1.00 0.00 C ATOM 681 C THR A 44 -4.862 10.636 2.659 1.00 0.00 C ATOM 682 O THR A 44 -3.806 10.248 2.160 1.00 0.00 O ATOM 683 CB THR A 44 -6.829 9.294 3.419 1.00 0.00 C ATOM 684 OG1 THR A 44 -7.109 7.952 3.046 1.00 0.00 O ATOM 685 CG2 THR A 44 -8.126 9.993 3.829 1.00 0.00 C ATOM 0 H THR A 44 -5.049 8.776 0.999 1.00 0.00 H new ATOM 0 HA THR A 44 -6.859 10.832 1.906 1.00 0.00 H new ATOM 0 HB THR A 44 -6.136 9.302 4.260 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.910 7.930 2.482 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.572 9.467 4.673 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.910 11.022 4.116 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.822 9.989 2.990 1.00 0.00 H new ATOM 693 N GLU A 45 -4.918 11.586 3.587 1.00 0.00 N ATOM 694 CA GLU A 45 -3.707 12.235 4.074 1.00 0.00 C ATOM 695 C GLU A 45 -2.936 11.300 5.000 1.00 0.00 C ATOM 696 O GLU A 45 -1.719 11.410 5.138 1.00 0.00 O ATOM 697 CB GLU A 45 -4.067 13.519 4.826 1.00 0.00 C ATOM 698 CG GLU A 45 -2.838 14.030 5.580 1.00 0.00 C ATOM 699 CD GLU A 45 -2.688 13.281 6.899 1.00 0.00 C ATOM 700 OE1 GLU A 45 -3.703 12.975 7.504 1.00 0.00 O ATOM 701 OE2 GLU A 45 -1.560 13.022 7.285 1.00 0.00 O ATOM 0 H GLU A 45 -5.782 11.921 4.014 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.079 12.481 3.218 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.418 14.277 4.126 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.882 13.328 5.524 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.944 13.893 4.971 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.935 15.099 5.768 1.00 0.00 H new ATOM 708 N ASN A 46 -3.655 10.375 5.628 1.00 0.00 N ATOM 709 CA ASN A 46 -3.035 9.419 6.534 1.00 0.00 C ATOM 710 C ASN A 46 -2.784 8.103 5.809 1.00 0.00 C ATOM 711 O ASN A 46 -2.074 7.230 6.307 1.00 0.00 O ATOM 712 CB ASN A 46 -3.946 9.180 7.738 1.00 0.00 C ATOM 713 CG ASN A 46 -3.125 9.193 9.023 1.00 0.00 C ATOM 714 OD1 ASN A 46 -3.385 8.410 9.934 1.00 0.00 O ATOM 715 ND2 ASN A 46 -2.142 10.044 9.149 1.00 0.00 N ATOM 0 H ASN A 46 -4.664 10.269 5.526 1.00 0.00 H new ATOM 0 HA ASN A 46 -2.083 9.823 6.879 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.716 9.950 7.781 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -4.458 8.223 7.633 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -1.588 10.060 10.005 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.929 10.693 8.391 1.00 0.00 H new ATOM 722 N ASN A 47 -3.376 7.973 4.626 1.00 0.00 N ATOM 723 CA ASN A 47 -3.215 6.765 3.828 1.00 0.00 C ATOM 724 C ASN A 47 -3.185 7.115 2.345 1.00 0.00 C ATOM 725 O ASN A 47 -4.179 7.577 1.785 1.00 0.00 O ATOM 726 CB ASN A 47 -4.365 5.796 4.105 1.00 0.00 C ATOM 727 CG ASN A 47 -4.427 4.733 3.014 1.00 0.00 C ATOM 728 OD1 ASN A 47 -3.562 4.693 2.138 1.00 0.00 O ATOM 729 ND2 ASN A 47 -5.402 3.866 3.013 1.00 0.00 N ATOM 0 H ASN A 47 -3.969 8.686 4.201 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.273 6.290 4.101 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -4.226 5.323 5.077 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.308 6.341 4.147 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.449 3.153 2.286 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.117 3.902 3.740 1.00 0.00 H new ATOM 736 N LYS A 48 -2.036 6.896 1.715 1.00 0.00 N ATOM 737 CA LYS A 48 -1.891 7.200 0.292 1.00 0.00 C ATOM 738 C LYS A 48 -1.883 5.920 -0.540 1.00 0.00 C ATOM 739 O LYS A 48 -1.261 4.931 -0.159 1.00 0.00 O ATOM 740 CB LYS A 48 -0.592 7.973 0.048 1.00 0.00 C ATOM 741 CG LYS A 48 -0.411 9.038 1.138 1.00 0.00 C ATOM 742 CD LYS A 48 0.496 8.503 2.254 1.00 0.00 C ATOM 743 CE LYS A 48 1.093 9.678 3.029 1.00 0.00 C ATOM 744 NZ LYS A 48 0.005 10.430 3.712 1.00 0.00 N ATOM 0 H LYS A 48 -1.200 6.514 2.158 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.742 7.810 -0.011 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.256 7.288 0.051 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.617 8.445 -0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.023 9.940 0.707 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.381 9.317 1.550 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.075 7.862 2.926 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.292 7.891 1.829 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.813 9.315 3.762 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.634 10.337 2.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.230 10.524 4.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.083 11.375 3.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.893 9.917 3.603 1.00 0.00 H new ATOM 758 N CYS A 49 -2.576 5.951 -1.677 1.00 0.00 N ATOM 759 CA CYS A 49 -2.644 4.784 -2.558 1.00 0.00 C ATOM 760 C CYS A 49 -1.935 5.058 -3.882 1.00 0.00 C ATOM 761 O CYS A 49 -2.214 6.050 -4.554 1.00 0.00 O ATOM 762 CB CYS A 49 -4.105 4.416 -2.830 1.00 0.00 C ATOM 763 SG CYS A 49 -5.107 4.771 -1.364 1.00 0.00 S ATOM 0 H CYS A 49 -3.095 6.764 -2.009 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.144 3.954 -2.059 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.479 4.981 -3.684 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.182 3.360 -3.088 1.00 0.00 H new ATOM 768 N CYS A 50 -1.023 4.163 -4.250 1.00 0.00 N ATOM 769 CA CYS A 50 -0.278 4.300 -5.496 1.00 0.00 C ATOM 770 C CYS A 50 -0.775 3.285 -6.521 1.00 0.00 C ATOM 771 O CYS A 50 -1.559 2.395 -6.194 1.00 0.00 O ATOM 772 CB CYS A 50 1.215 4.082 -5.236 1.00 0.00 C ATOM 773 SG CYS A 50 2.173 4.703 -6.641 1.00 0.00 S ATOM 0 H CYS A 50 -0.783 3.336 -3.703 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.432 5.305 -5.889 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.514 4.597 -4.323 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.417 3.022 -5.085 1.00 0.00 H new ATOM 778 N SER A 51 -0.315 3.423 -7.760 1.00 0.00 N ATOM 779 CA SER A 51 -0.723 2.508 -8.820 1.00 0.00 C ATOM 780 C SER A 51 0.497 1.949 -9.545 1.00 0.00 C ATOM 781 O SER A 51 0.406 1.511 -10.692 1.00 0.00 O ATOM 782 CB SER A 51 -1.628 3.233 -9.818 1.00 0.00 C ATOM 783 OG SER A 51 -1.097 3.086 -11.128 1.00 0.00 O ATOM 0 H SER A 51 0.335 4.153 -8.053 1.00 0.00 H new ATOM 0 HA SER A 51 -1.272 1.681 -8.369 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.637 2.824 -9.775 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.701 4.289 -9.559 1.00 0.00 H new ATOM 0 HG SER A 51 -0.933 2.137 -11.310 1.00 0.00 H new ATOM 789 N THR A 52 1.638 1.968 -8.866 1.00 0.00 N ATOM 790 CA THR A 52 2.874 1.463 -9.448 1.00 0.00 C ATOM 791 C THR A 52 3.476 0.376 -8.561 1.00 0.00 C ATOM 792 O THR A 52 2.836 -0.096 -7.623 1.00 0.00 O ATOM 793 CB THR A 52 3.873 2.609 -9.607 1.00 0.00 C ATOM 794 OG1 THR A 52 3.171 3.844 -9.639 1.00 0.00 O ATOM 795 CG2 THR A 52 4.658 2.433 -10.908 1.00 0.00 C ATOM 0 H THR A 52 1.732 2.326 -7.916 1.00 0.00 H new ATOM 0 HA THR A 52 2.652 1.034 -10.425 1.00 0.00 H new ATOM 0 HB THR A 52 4.567 2.604 -8.766 1.00 0.00 H new ATOM 0 HG1 THR A 52 2.909 4.095 -8.729 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.369 3.252 -11.018 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.197 1.486 -10.883 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.968 2.436 -11.752 1.00 0.00 H new ATOM 803 N ASP A 53 4.710 -0.015 -8.865 1.00 0.00 N ATOM 804 CA ASP A 53 5.388 -1.045 -8.084 1.00 0.00 C ATOM 805 C ASP A 53 6.181 -0.416 -6.945 1.00 0.00 C ATOM 806 O ASP A 53 6.599 0.739 -7.032 1.00 0.00 O ATOM 807 CB ASP A 53 6.332 -1.848 -8.983 1.00 0.00 C ATOM 808 CG ASP A 53 5.729 -1.998 -10.375 1.00 0.00 C ATOM 809 OD1 ASP A 53 4.559 -2.332 -10.459 1.00 0.00 O ATOM 810 OD2 ASP A 53 6.445 -1.778 -11.338 1.00 0.00 O ATOM 0 H ASP A 53 5.257 0.362 -9.639 1.00 0.00 H new ATOM 0 HA ASP A 53 4.634 -1.711 -7.664 1.00 0.00 H new ATOM 0 HB2 ASP A 53 7.298 -1.347 -9.049 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.512 -2.831 -8.548 1.00 0.00 H new ATOM 815 N ARG A 54 6.386 -1.179 -5.877 1.00 0.00 N ATOM 816 CA ARG A 54 7.130 -0.678 -4.728 1.00 0.00 C ATOM 817 C ARG A 54 6.845 0.806 -4.523 1.00 0.00 C ATOM 818 O ARG A 54 7.663 1.533 -3.959 1.00 0.00 O ATOM 819 CB ARG A 54 8.634 -0.886 -4.941 1.00 0.00 C ATOM 820 CG ARG A 54 8.871 -1.664 -6.236 1.00 0.00 C ATOM 821 CD ARG A 54 10.367 -1.948 -6.397 1.00 0.00 C ATOM 822 NE ARG A 54 11.154 -0.913 -5.734 1.00 0.00 N ATOM 823 CZ ARG A 54 12.372 -1.169 -5.265 1.00 0.00 C ATOM 824 NH1 ARG A 54 12.883 -2.364 -5.391 1.00 0.00 N ATOM 825 NH2 ARG A 54 13.058 -0.225 -4.678 1.00 0.00 N ATOM 0 H ARG A 54 6.051 -2.138 -5.783 1.00 0.00 H new ATOM 0 HA ARG A 54 6.813 -1.229 -3.843 1.00 0.00 H new ATOM 0 HB2 ARG A 54 9.141 0.078 -4.987 1.00 0.00 H new ATOM 0 HB3 ARG A 54 9.058 -1.429 -4.097 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.313 -2.600 -6.217 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.505 -1.092 -7.088 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.606 -2.923 -5.974 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.625 -1.988 -7.455 1.00 0.00 H new ATOM 0 HE ARG A 54 10.763 0.023 -5.628 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.348 -3.102 -5.849 1.00 0.00 H new ATOM 0 HH12 ARG A 54 13.817 -2.560 -5.031 1.00 0.00 H new ATOM 0 HH21 ARG A 54 12.660 0.709 -4.579 1.00 0.00 H new ATOM 0 HH22 ARG A 54 13.992 -0.422 -4.318 1.00 0.00 H new ATOM 839 N CYS A 55 5.681 1.250 -4.986 1.00 0.00 N ATOM 840 CA CYS A 55 5.302 2.651 -4.850 1.00 0.00 C ATOM 841 C CYS A 55 4.259 2.826 -3.753 1.00 0.00 C ATOM 842 O CYS A 55 3.761 3.930 -3.530 1.00 0.00 O ATOM 843 CB CYS A 55 4.744 3.174 -6.175 1.00 0.00 C ATOM 844 SG CYS A 55 4.061 4.832 -5.930 1.00 0.00 S ATOM 0 H CYS A 55 4.989 0.665 -5.455 1.00 0.00 H new ATOM 0 HA CYS A 55 6.192 3.220 -4.580 1.00 0.00 H new ATOM 0 HB2 CYS A 55 5.532 3.201 -6.928 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.971 2.502 -6.547 1.00 0.00 H new ATOM 849 N ASN A 56 3.931 1.736 -3.068 1.00 0.00 N ATOM 850 CA ASN A 56 2.946 1.794 -1.997 1.00 0.00 C ATOM 851 C ASN A 56 2.980 3.162 -1.323 1.00 0.00 C ATOM 852 O ASN A 56 1.953 3.668 -0.869 1.00 0.00 O ATOM 853 CB ASN A 56 3.225 0.703 -0.961 1.00 0.00 C ATOM 854 CG ASN A 56 4.718 0.634 -0.659 1.00 0.00 C ATOM 855 OD1 ASN A 56 5.536 0.577 -1.577 1.00 0.00 O ATOM 856 ND2 ASN A 56 5.125 0.634 0.582 1.00 0.00 N ATOM 0 H ASN A 56 4.328 0.811 -3.233 1.00 0.00 H new ATOM 0 HA ASN A 56 1.958 1.632 -2.427 1.00 0.00 H new ATOM 0 HB2 ASN A 56 2.670 0.910 -0.046 1.00 0.00 H new ATOM 0 HB3 ASN A 56 2.877 -0.260 -1.334 1.00 0.00 H new ATOM 0 HD21 ASN A 56 6.122 0.587 0.792 1.00 0.00 H new ATOM 0 HD22 ASN A 56 4.446 0.681 1.341 1.00 0.00 H new ATOM 863 N LYS A 57 4.169 3.757 -1.266 1.00 0.00 N ATOM 864 CA LYS A 57 4.330 5.069 -0.648 1.00 0.00 C ATOM 865 C LYS A 57 3.100 5.935 -0.904 1.00 0.00 C ATOM 866 O LYS A 57 2.746 6.098 -2.060 1.00 0.00 O ATOM 867 CB LYS A 57 5.572 5.763 -1.214 1.00 0.00 C ATOM 868 CG LYS A 57 6.821 4.960 -0.843 1.00 0.00 C ATOM 869 CD LYS A 57 7.424 5.519 0.448 1.00 0.00 C ATOM 870 CE LYS A 57 8.702 4.749 0.792 1.00 0.00 C ATOM 871 NZ LYS A 57 9.860 5.688 0.798 1.00 0.00 N ATOM 872 OXT LYS A 57 2.532 6.422 0.059 1.00 0.00 O ATOM 0 H LYS A 57 5.029 3.354 -1.638 1.00 0.00 H new ATOM 0 HA LYS A 57 4.448 4.933 0.427 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.491 5.849 -2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.647 6.776 -0.818 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.564 3.909 -0.711 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.552 5.011 -1.650 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.647 6.579 0.328 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.706 5.435 1.263 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.601 4.272 1.767 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.868 3.954 0.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.729 5.166 1.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.959 6.123 -0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.701 6.431 1.508 1.00 0.00 H new TER 886 LYS A 57