USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 442 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 32 CYS SG : rot 139:sc= -1.1! USER MOD Set 1.2: A 35 CYS SG : rot 47:sc= 0.214 USER MOD Set 1.3: A 48 HIS : no HE2:sc= 0.0233 X(o=-2.2,f=-2.4) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -1.31 K(o=-2.2,f=-6) USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 41 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 44 ASN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Set 4.1: A 4 CYS SG : rot 120:sc= 0.604 USER MOD Set 4.2: A 7 CYS SG : rot 70:sc= 0.236 USER MOD Set 4.3: A 20 HIS : no HD1:sc= -4.5! C(o=-3.5!,f=-5.8!) USER MOD Set 4.4: A 24 HIS : no HE2:sc= 0.202 K(o=-3.5,f=-6.2) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 139:sc= -0.263 (180deg=-1.29!) USER MOD Single : A 13 LYS NZ :NH3+ -147:sc= -0.308 (180deg=-1.49!) USER MOD Single : A 15 SER OG : rot 180:sc= -0.583 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 67:sc= 0.277 USER MOD Single : A 25 THR OG1 : rot -95:sc= 0.341 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HD1:sc= -1.91 K(o=-1.9,f=-2.8!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= -1.1 F(o=-3.4!,f=-1.1) USER MOD Single : A 38 SER OG : rot -180:sc= -3.23! USER MOD Single : A 40 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.631) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 85:sc= 0.187 USER MOD Single : A 47 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.153) USER MOD Single : A 50 LYS NZ :NH3+ -146:sc= -0.248 (180deg=-1.18!) USER MOD Single : A 51 SER OG : rot 180:sc= -0.0245 USER MOD Single : A 52 LYS NZ :NH3+ -114:sc= -1.32 (180deg=-3.42!) USER MOD Single : A 55 SER OG : rot -157:sc= 0.699 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.334 -2.368 -9.670 1.00 0.00 N ATOM 26 CA TYR A 2 -12.385 -1.727 -8.834 1.00 0.00 C ATOM 27 C TYR A 2 -13.727 -2.439 -8.988 1.00 0.00 C ATOM 28 O TYR A 2 -14.748 -1.804 -9.181 1.00 0.00 O ATOM 29 CB TYR A 2 -12.551 -0.275 -9.294 1.00 0.00 C ATOM 30 CG TYR A 2 -11.221 0.466 -9.145 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.820 0.944 -7.915 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.410 0.677 -10.242 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.627 1.626 -7.783 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.215 1.358 -10.110 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.815 1.837 -8.879 1.00 0.00 C ATOM 36 OH TYR A 2 -7.623 2.519 -8.747 1.00 0.00 O ATOM 0 HA TYR A 2 -12.080 -1.782 -7.789 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.880 -0.247 -10.333 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.322 0.219 -8.702 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.444 0.784 -7.048 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.712 0.307 -11.211 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.327 1.997 -6.814 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.590 1.517 -10.976 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.180 2.574 -9.619 1.00 0.00 H new ATOM 46 N ILE A 3 -13.695 -3.747 -8.900 1.00 0.00 N ATOM 47 CA ILE A 3 -14.954 -4.537 -9.036 1.00 0.00 C ATOM 48 C ILE A 3 -15.299 -5.208 -7.710 1.00 0.00 C ATOM 49 O ILE A 3 -14.663 -6.167 -7.323 1.00 0.00 O ATOM 50 CB ILE A 3 -14.730 -5.623 -10.092 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.546 -4.979 -11.460 1.00 0.00 C ATOM 52 CG2 ILE A 3 -15.973 -6.527 -10.144 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.483 -5.753 -12.242 1.00 0.00 C ATOM 0 H ILE A 3 -12.852 -4.299 -8.740 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.770 -3.875 -9.325 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.843 -6.202 -9.834 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -15.489 -4.981 -12.006 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.245 -3.937 -11.347 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.826 -7.305 -10.893 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.129 -6.987 -9.168 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.846 -5.930 -10.408 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.348 -5.296 -13.222 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.540 -5.728 -11.696 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.803 -6.788 -12.365 1.00 0.00 H new ATOM 65 N CYS A 4 -16.300 -4.702 -7.029 1.00 0.00 N ATOM 66 CA CYS A 4 -16.660 -5.331 -5.736 1.00 0.00 C ATOM 67 C CYS A 4 -16.831 -6.830 -5.899 1.00 0.00 C ATOM 68 O CYS A 4 -17.683 -7.288 -6.633 1.00 0.00 O ATOM 69 CB CYS A 4 -17.975 -4.751 -5.214 1.00 0.00 C ATOM 70 SG CYS A 4 -18.764 -5.660 -3.867 1.00 0.00 S ATOM 0 H CYS A 4 -16.866 -3.901 -7.310 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.854 -5.128 -5.031 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.791 -3.731 -4.878 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.678 -4.691 -6.045 1.00 0.00 H new ATOM 0 HG CYS A 4 -18.871 -4.888 -2.826 1.00 0.00 H new ATOM 75 N GLU A 5 -16.025 -7.564 -5.199 1.00 0.00 N ATOM 76 CA GLU A 5 -16.108 -9.041 -5.286 1.00 0.00 C ATOM 77 C GLU A 5 -17.457 -9.564 -4.796 1.00 0.00 C ATOM 78 O GLU A 5 -17.814 -10.695 -5.066 1.00 0.00 O ATOM 79 CB GLU A 5 -15.002 -9.636 -4.403 1.00 0.00 C ATOM 80 CG GLU A 5 -13.646 -9.396 -5.066 1.00 0.00 C ATOM 81 CD GLU A 5 -13.239 -10.643 -5.854 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.664 -11.517 -5.225 1.00 0.00 O ATOM 83 OE2 GLU A 5 -13.526 -10.652 -7.039 1.00 0.00 O ATOM 0 H GLU A 5 -15.309 -7.205 -4.568 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.991 -9.333 -6.330 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.023 -9.177 -3.414 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.168 -10.704 -4.262 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.701 -8.534 -5.731 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.894 -9.168 -4.310 1.00 0.00 H new ATOM 90 N GLU A 6 -18.184 -8.742 -4.087 1.00 0.00 N ATOM 91 CA GLU A 6 -19.498 -9.192 -3.582 1.00 0.00 C ATOM 92 C GLU A 6 -20.620 -8.859 -4.565 1.00 0.00 C ATOM 93 O GLU A 6 -21.193 -9.739 -5.175 1.00 0.00 O ATOM 94 CB GLU A 6 -19.778 -8.483 -2.248 1.00 0.00 C ATOM 95 CG GLU A 6 -20.853 -9.260 -1.485 1.00 0.00 C ATOM 96 CD GLU A 6 -21.083 -8.604 -0.121 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.086 -8.227 0.473 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.242 -8.518 0.249 1.00 0.00 O ATOM 0 H GLU A 6 -17.921 -7.788 -3.841 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.468 -10.274 -3.454 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.865 -8.423 -1.655 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.109 -7.460 -2.428 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.782 -9.273 -2.056 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.544 -10.297 -1.355 1.00 0.00 H new ATOM 105 N CYS A 7 -20.914 -7.595 -4.699 1.00 0.00 N ATOM 106 CA CYS A 7 -21.997 -7.198 -5.637 1.00 0.00 C ATOM 107 C CYS A 7 -21.531 -7.291 -7.080 1.00 0.00 C ATOM 108 O CYS A 7 -22.222 -7.827 -7.925 1.00 0.00 O ATOM 109 CB CYS A 7 -22.383 -5.738 -5.368 1.00 0.00 C ATOM 110 SG CYS A 7 -22.518 -5.206 -3.664 1.00 0.00 S ATOM 0 H CYS A 7 -20.456 -6.829 -4.205 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.841 -7.870 -5.482 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.647 -5.102 -5.859 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.341 -5.551 -5.853 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.336 -5.180 -3.123 1.00 0.00 H new ATOM 115 N GLY A 8 -20.360 -6.764 -7.333 1.00 0.00 N ATOM 116 CA GLY A 8 -19.814 -6.801 -8.717 1.00 0.00 C ATOM 117 C GLY A 8 -19.888 -5.407 -9.341 1.00 0.00 C ATOM 118 O GLY A 8 -19.764 -5.254 -10.541 1.00 0.00 O ATOM 0 H GLY A 8 -19.762 -6.312 -6.641 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.781 -7.148 -8.701 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.379 -7.510 -9.322 1.00 0.00 H new ATOM 122 N ILE A 9 -20.092 -4.410 -8.511 1.00 0.00 N ATOM 123 CA ILE A 9 -20.174 -3.033 -9.046 1.00 0.00 C ATOM 124 C ILE A 9 -18.876 -2.660 -9.754 1.00 0.00 C ATOM 125 O ILE A 9 -17.808 -2.799 -9.199 1.00 0.00 O ATOM 126 CB ILE A 9 -20.432 -2.058 -7.883 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.043 -0.766 -8.425 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.094 -1.718 -7.186 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.420 0.152 -7.257 1.00 0.00 C ATOM 0 H ILE A 9 -20.203 -4.498 -7.501 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.990 -2.975 -9.767 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.115 -2.524 -7.172 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.333 -0.263 -9.082 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -21.926 -0.992 -9.023 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.278 -1.028 -6.363 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.643 -2.632 -6.799 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.417 -1.255 -7.904 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -21.856 1.073 -7.644 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.145 -0.352 -6.618 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -20.528 0.388 -6.677 1.00 0.00 H new ATOM 141 N ARG A 10 -18.993 -2.197 -10.969 1.00 0.00 N ATOM 142 CA ARG A 10 -17.771 -1.812 -11.728 1.00 0.00 C ATOM 143 C ARG A 10 -17.603 -0.298 -11.773 1.00 0.00 C ATOM 144 O ARG A 10 -18.280 0.378 -12.523 1.00 0.00 O ATOM 145 CB ARG A 10 -17.913 -2.335 -13.165 1.00 0.00 C ATOM 146 CG ARG A 10 -16.538 -2.343 -13.840 1.00 0.00 C ATOM 147 CD ARG A 10 -16.647 -3.057 -15.186 1.00 0.00 C ATOM 148 NE ARG A 10 -17.465 -2.224 -16.112 1.00 0.00 N ATOM 149 CZ ARG A 10 -17.891 -2.740 -17.231 1.00 0.00 C ATOM 150 NH1 ARG A 10 -18.292 -3.982 -17.241 1.00 0.00 N ATOM 151 NH2 ARG A 10 -17.899 -1.998 -18.304 1.00 0.00 N ATOM 0 H ARG A 10 -19.875 -2.070 -11.465 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.899 -2.240 -11.233 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.333 -3.341 -13.158 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.603 -1.705 -13.727 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.183 -1.322 -13.983 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.810 -2.847 -13.205 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.655 -3.223 -15.606 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.106 -4.037 -15.056 1.00 0.00 H new ATOM 0 HE ARG A 10 -17.690 -1.258 -15.872 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -18.269 -4.532 -16.382 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -18.629 -4.402 -18.107 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.576 -1.032 -18.258 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -18.229 -2.384 -19.189 1.00 0.00 H new ATOM 178 N LYS A 12 -15.004 2.600 -12.599 1.00 0.00 N ATOM 179 CA LYS A 12 -13.692 2.953 -13.184 1.00 0.00 C ATOM 180 C LYS A 12 -12.943 3.982 -12.338 1.00 0.00 C ATOM 181 O LYS A 12 -11.950 4.529 -12.780 1.00 0.00 O ATOM 182 CB LYS A 12 -13.937 3.549 -14.578 1.00 0.00 C ATOM 183 CG LYS A 12 -14.801 2.581 -15.393 1.00 0.00 C ATOM 184 CD LYS A 12 -15.080 3.192 -16.766 1.00 0.00 C ATOM 185 CE LYS A 12 -16.210 2.413 -17.439 1.00 0.00 C ATOM 186 NZ LYS A 12 -17.439 2.438 -16.594 1.00 0.00 N ATOM 0 HA LYS A 12 -13.082 2.051 -13.229 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.434 4.515 -14.492 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.988 3.723 -15.085 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.291 1.624 -15.504 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.738 2.384 -14.872 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.357 4.241 -16.662 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.181 3.159 -17.382 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -16.425 2.845 -18.416 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.899 1.382 -17.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -18.274 2.573 -17.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -17.526 1.538 -16.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -17.376 3.221 -15.912 1.00 0.00 H new ATOM 200 N LYS A 13 -13.426 4.235 -11.143 1.00 0.00 N ATOM 201 CA LYS A 13 -12.733 5.231 -10.275 1.00 0.00 C ATOM 202 C LYS A 13 -12.726 4.779 -8.790 1.00 0.00 C ATOM 203 O LYS A 13 -13.615 4.070 -8.361 1.00 0.00 O ATOM 204 CB LYS A 13 -13.505 6.554 -10.380 1.00 0.00 C ATOM 205 CG LYS A 13 -13.109 7.269 -11.676 1.00 0.00 C ATOM 206 CD LYS A 13 -13.844 8.610 -11.753 1.00 0.00 C ATOM 207 CE LYS A 13 -14.342 8.833 -13.184 1.00 0.00 C ATOM 208 NZ LYS A 13 -13.302 8.420 -14.169 1.00 0.00 N ATOM 0 H LYS A 13 -14.256 3.801 -10.740 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.699 5.335 -10.604 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.578 6.364 -10.369 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.284 7.186 -9.520 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.031 7.429 -11.703 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.361 6.652 -12.538 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.684 8.618 -11.058 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.178 9.420 -11.457 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -15.256 8.263 -13.350 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.592 9.884 -13.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.357 9.031 -15.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.360 8.509 -13.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.462 7.431 -14.449 1.00 0.00 H new ATOM 222 N PRO A 14 -11.710 5.203 -8.021 1.00 0.00 N ATOM 223 CA PRO A 14 -11.616 4.831 -6.600 1.00 0.00 C ATOM 224 C PRO A 14 -12.761 5.423 -5.789 1.00 0.00 C ATOM 225 O PRO A 14 -13.620 4.705 -5.325 1.00 0.00 O ATOM 226 CB PRO A 14 -10.289 5.452 -6.116 1.00 0.00 C ATOM 227 CG PRO A 14 -9.759 6.361 -7.258 1.00 0.00 C ATOM 228 CD PRO A 14 -10.602 6.058 -8.505 1.00 0.00 C ATOM 0 HA PRO A 14 -11.662 3.749 -6.476 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.445 6.031 -5.206 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.565 4.673 -5.878 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.842 7.413 -6.983 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.704 6.164 -7.449 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.980 6.975 -8.958 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.012 5.546 -9.265 1.00 0.00 H new ATOM 236 N SER A 15 -12.732 6.729 -5.625 1.00 0.00 N ATOM 237 CA SER A 15 -13.804 7.416 -4.844 1.00 0.00 C ATOM 238 C SER A 15 -15.138 6.694 -4.978 1.00 0.00 C ATOM 239 O SER A 15 -15.848 6.505 -4.008 1.00 0.00 O ATOM 240 CB SER A 15 -13.953 8.842 -5.392 1.00 0.00 C ATOM 241 OG SER A 15 -14.543 8.663 -6.672 1.00 0.00 O ATOM 0 H SER A 15 -12.010 7.344 -6.000 1.00 0.00 H new ATOM 0 HA SER A 15 -13.526 7.421 -3.790 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.582 9.454 -4.745 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.988 9.344 -5.465 1.00 0.00 H new ATOM 0 HG SER A 15 -14.676 9.536 -7.096 1.00 0.00 H new ATOM 247 N MET A 16 -15.450 6.293 -6.176 1.00 0.00 N ATOM 248 CA MET A 16 -16.727 5.582 -6.389 1.00 0.00 C ATOM 249 C MET A 16 -16.672 4.198 -5.741 1.00 0.00 C ATOM 250 O MET A 16 -17.584 3.802 -5.042 1.00 0.00 O ATOM 251 CB MET A 16 -16.948 5.435 -7.897 1.00 0.00 C ATOM 252 CG MET A 16 -17.508 6.746 -8.451 1.00 0.00 C ATOM 253 SD MET A 16 -19.116 7.294 -7.824 1.00 0.00 S ATOM 254 CE MET A 16 -19.878 7.644 -9.427 1.00 0.00 C ATOM 0 H MET A 16 -14.877 6.428 -7.009 1.00 0.00 H new ATOM 0 HA MET A 16 -17.545 6.144 -5.938 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.009 5.188 -8.392 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.639 4.616 -8.098 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.782 7.534 -8.251 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.584 6.649 -9.534 1.00 0.00 H new ATOM 0 HE1 MET A 16 -20.896 8.003 -9.275 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.298 8.407 -9.947 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.899 6.734 -10.026 1.00 0.00 H new ATOM 264 N LEU A 17 -15.598 3.482 -5.985 1.00 0.00 N ATOM 265 CA LEU A 17 -15.480 2.128 -5.385 1.00 0.00 C ATOM 266 C LEU A 17 -15.177 2.266 -3.895 1.00 0.00 C ATOM 267 O LEU A 17 -15.925 1.793 -3.065 1.00 0.00 O ATOM 268 CB LEU A 17 -14.312 1.382 -6.072 1.00 0.00 C ATOM 269 CG LEU A 17 -14.420 -0.164 -5.867 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.519 -0.506 -4.374 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.649 -0.736 -6.605 1.00 0.00 C ATOM 0 H LEU A 17 -14.813 3.777 -6.566 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.410 1.575 -5.521 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.311 1.609 -7.138 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.364 1.738 -5.669 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.518 -0.615 -6.281 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.593 -1.587 -4.252 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.630 -0.143 -3.858 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.404 -0.031 -3.950 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.700 -1.813 -6.446 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.555 -0.269 -6.219 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.561 -0.531 -7.672 1.00 0.00 H new ATOM 283 N LYS A 18 -14.074 2.920 -3.591 1.00 0.00 N ATOM 284 CA LYS A 18 -13.690 3.108 -2.164 1.00 0.00 C ATOM 285 C LYS A 18 -14.923 3.331 -1.294 1.00 0.00 C ATOM 286 O LYS A 18 -15.057 2.750 -0.239 1.00 0.00 O ATOM 287 CB LYS A 18 -12.777 4.345 -2.058 1.00 0.00 C ATOM 288 CG LYS A 18 -11.445 4.061 -2.774 1.00 0.00 C ATOM 289 CD LYS A 18 -10.328 4.916 -2.159 1.00 0.00 C ATOM 290 CE LYS A 18 -10.614 6.403 -2.409 1.00 0.00 C ATOM 291 NZ LYS A 18 -10.971 7.087 -1.133 1.00 0.00 N ATOM 0 H LYS A 18 -13.432 3.327 -4.271 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.174 2.213 -1.817 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.266 5.211 -2.506 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.595 4.588 -1.011 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.194 3.004 -2.688 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.540 4.281 -3.837 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.259 4.725 -1.088 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.367 4.643 -2.594 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.739 6.879 -2.851 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.429 6.507 -3.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.162 8.092 -1.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.819 6.643 -0.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.181 7.003 -0.461 1.00 0.00 H new ATOM 305 N LYS A 19 -15.804 4.173 -1.745 1.00 0.00 N ATOM 306 CA LYS A 19 -17.014 4.424 -0.948 1.00 0.00 C ATOM 307 C LYS A 19 -17.910 3.191 -0.970 1.00 0.00 C ATOM 308 O LYS A 19 -18.464 2.792 0.040 1.00 0.00 O ATOM 309 CB LYS A 19 -17.782 5.602 -1.572 1.00 0.00 C ATOM 310 CG LYS A 19 -17.099 6.921 -1.195 1.00 0.00 C ATOM 311 CD LYS A 19 -18.021 8.082 -1.578 1.00 0.00 C ATOM 312 CE LYS A 19 -17.207 9.375 -1.643 1.00 0.00 C ATOM 313 NZ LYS A 19 -16.885 9.715 -3.057 1.00 0.00 N ATOM 0 H LYS A 19 -15.734 4.690 -2.622 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.732 4.652 0.080 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.814 5.495 -2.656 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.814 5.602 -1.221 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.887 6.944 -0.126 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.143 7.012 -1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -18.490 7.886 -2.542 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.823 8.180 -0.847 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.769 10.189 -1.185 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.286 9.262 -1.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.332 10.595 -3.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.331 8.944 -3.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.767 9.843 -3.593 1.00 0.00 H new ATOM 327 N HIS A 20 -18.013 2.590 -2.126 1.00 0.00 N ATOM 328 CA HIS A 20 -18.861 1.387 -2.246 1.00 0.00 C ATOM 329 C HIS A 20 -18.380 0.289 -1.313 1.00 0.00 C ATOM 330 O HIS A 20 -19.145 -0.245 -0.537 1.00 0.00 O ATOM 331 CB HIS A 20 -18.778 0.864 -3.686 1.00 0.00 C ATOM 332 CG HIS A 20 -19.575 -0.417 -3.789 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.671 -0.565 -4.424 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.308 -1.644 -3.226 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.107 -1.760 -4.304 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.293 -2.471 -3.559 1.00 0.00 N ATOM 0 H HIS A 20 -17.546 2.885 -2.984 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.884 1.657 -1.983 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.169 1.608 -4.380 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.739 0.685 -3.963 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.449 -1.891 -2.620 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.016 -2.132 -4.752 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -20.395 -3.450 -3.292 1.00 0.00 H new ATOM 344 N ILE A 21 -17.117 -0.040 -1.403 1.00 0.00 N ATOM 345 CA ILE A 21 -16.601 -1.110 -0.514 1.00 0.00 C ATOM 346 C ILE A 21 -16.881 -0.758 0.945 1.00 0.00 C ATOM 347 O ILE A 21 -17.087 -1.629 1.769 1.00 0.00 O ATOM 348 CB ILE A 21 -15.080 -1.287 -0.746 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.679 -2.744 -0.496 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.293 -0.415 0.250 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.307 -3.656 -1.560 1.00 0.00 C ATOM 0 H ILE A 21 -16.438 0.378 -2.040 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.106 -2.048 -0.745 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.856 -0.997 -1.773 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.593 -2.839 -0.519 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.005 -3.053 0.497 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.224 -0.544 0.081 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.559 0.632 0.106 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.538 -0.715 1.269 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.015 -4.689 -1.372 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.393 -3.572 -1.516 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.960 -3.355 -2.548 1.00 0.00 H new ATOM 363 N ARG A 22 -16.907 0.519 1.237 1.00 0.00 N ATOM 364 CA ARG A 22 -17.174 0.937 2.634 1.00 0.00 C ATOM 365 C ARG A 22 -18.653 0.805 2.952 1.00 0.00 C ATOM 366 O ARG A 22 -19.042 0.819 4.092 1.00 0.00 O ATOM 367 CB ARG A 22 -16.760 2.406 2.792 1.00 0.00 C ATOM 368 CG ARG A 22 -15.243 2.482 2.976 1.00 0.00 C ATOM 369 CD ARG A 22 -14.827 3.948 3.109 1.00 0.00 C ATOM 370 NE ARG A 22 -15.394 4.499 4.371 1.00 0.00 N ATOM 371 CZ ARG A 22 -15.408 5.791 4.555 1.00 0.00 C ATOM 372 NH1 ARG A 22 -16.321 6.504 3.957 1.00 0.00 N ATOM 373 NH2 ARG A 22 -14.505 6.326 5.332 1.00 0.00 N ATOM 0 H ARG A 22 -16.756 1.277 0.572 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.608 0.301 3.315 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.061 2.978 1.914 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.265 2.849 3.650 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.944 1.924 3.863 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.738 2.024 2.126 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.740 4.032 3.116 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.185 4.520 2.253 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.768 3.873 5.084 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.010 6.051 3.356 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.347 7.515 4.090 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.805 5.736 5.782 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.499 7.334 5.488 1.00 0.00 H new ATOM 387 N THR A 23 -19.457 0.687 1.936 1.00 0.00 N ATOM 388 CA THR A 23 -20.912 0.553 2.190 1.00 0.00 C ATOM 389 C THR A 23 -21.243 -0.836 2.737 1.00 0.00 C ATOM 390 O THR A 23 -22.352 -1.083 3.168 1.00 0.00 O ATOM 391 CB THR A 23 -21.664 0.759 0.871 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.327 2.066 0.447 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.182 0.807 1.105 1.00 0.00 C ATOM 0 H THR A 23 -19.175 0.678 0.956 1.00 0.00 H new ATOM 0 HA THR A 23 -21.211 1.299 2.926 1.00 0.00 H new ATOM 0 HB THR A 23 -21.412 -0.041 0.175 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.377 2.098 0.210 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.692 0.954 0.153 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.511 -0.131 1.552 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.421 1.632 1.776 1.00 0.00 H new ATOM 401 N HIS A 24 -20.275 -1.721 2.713 1.00 0.00 N ATOM 402 CA HIS A 24 -20.535 -3.092 3.234 1.00 0.00 C ATOM 403 C HIS A 24 -20.204 -3.171 4.722 1.00 0.00 C ATOM 404 O HIS A 24 -20.192 -4.241 5.299 1.00 0.00 O ATOM 405 CB HIS A 24 -19.632 -4.091 2.488 1.00 0.00 C ATOM 406 CG HIS A 24 -20.218 -4.404 1.108 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.253 -5.131 0.882 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.768 -4.022 -0.145 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.474 -5.227 -0.377 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.581 -4.558 -1.052 1.00 0.00 N ATOM 0 H HIS A 24 -19.332 -1.554 2.361 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.588 -3.329 3.083 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.630 -3.676 2.380 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.536 -5.009 3.068 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.821 -5.572 1.606 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.910 -3.399 -0.350 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.287 -5.785 -0.818 1.00 0.00 H new ATOM 418 N THR A 25 -19.942 -2.035 5.318 1.00 0.00 N ATOM 419 CA THR A 25 -19.611 -2.025 6.760 1.00 0.00 C ATOM 420 C THR A 25 -20.841 -1.698 7.591 1.00 0.00 C ATOM 421 O THR A 25 -21.666 -2.551 7.853 1.00 0.00 O ATOM 422 CB THR A 25 -18.558 -0.937 6.987 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.037 0.189 6.298 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.240 -1.293 6.283 1.00 0.00 C ATOM 0 H THR A 25 -19.945 -1.122 4.864 1.00 0.00 H new ATOM 0 HA THR A 25 -19.242 -3.006 7.059 1.00 0.00 H new ATOM 0 HB THR A 25 -18.392 -0.800 8.055 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.635 0.221 5.405 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.509 -0.504 6.460 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.860 -2.235 6.677 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.415 -1.392 5.212 1.00 0.00 H new ATOM 432 N ASP A 26 -20.937 -0.466 7.991 1.00 0.00 N ATOM 433 CA ASP A 26 -22.099 -0.045 8.805 1.00 0.00 C ATOM 434 C ASP A 26 -22.293 1.450 8.680 1.00 0.00 C ATOM 435 O ASP A 26 -22.802 2.101 9.570 1.00 0.00 O ATOM 436 CB ASP A 26 -21.827 -0.399 10.275 1.00 0.00 C ATOM 437 CG ASP A 26 -21.550 -1.900 10.390 1.00 0.00 C ATOM 438 OD1 ASP A 26 -20.386 -2.246 10.266 1.00 0.00 O ATOM 439 OD2 ASP A 26 -22.516 -2.614 10.595 1.00 0.00 O ATOM 0 H ASP A 26 -20.258 0.268 7.788 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.997 -0.555 8.456 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.974 0.169 10.646 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.684 -0.127 10.891 1.00 0.00 H new ATOM 444 N VAL A 27 -21.877 1.957 7.560 1.00 0.00 N ATOM 445 CA VAL A 27 -22.003 3.409 7.303 1.00 0.00 C ATOM 446 C VAL A 27 -23.190 3.695 6.378 1.00 0.00 C ATOM 447 O VAL A 27 -23.084 4.450 5.434 1.00 0.00 O ATOM 448 CB VAL A 27 -20.696 3.865 6.639 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.448 3.032 5.379 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.791 5.347 6.268 1.00 0.00 C ATOM 0 H VAL A 27 -21.451 1.421 6.804 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.178 3.946 8.235 1.00 0.00 H new ATOM 0 HB VAL A 27 -19.869 3.725 7.336 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.520 3.355 4.906 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.371 1.979 5.649 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.276 3.169 4.684 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -19.861 5.665 5.797 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.618 5.496 5.574 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.962 5.937 7.168 1.00 0.00 H new ATOM 460 N ARG A 28 -24.299 3.077 6.684 1.00 0.00 N ATOM 461 CA ARG A 28 -25.528 3.269 5.866 1.00 0.00 C ATOM 462 C ARG A 28 -26.666 3.849 6.741 1.00 0.00 C ATOM 463 O ARG A 28 -27.470 3.109 7.272 1.00 0.00 O ATOM 464 CB ARG A 28 -25.964 1.881 5.375 1.00 0.00 C ATOM 465 CG ARG A 28 -25.014 1.405 4.277 1.00 0.00 C ATOM 466 CD ARG A 28 -25.289 -0.071 3.981 1.00 0.00 C ATOM 467 NE ARG A 28 -25.436 -0.250 2.510 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.825 -1.403 2.040 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.285 -2.298 2.870 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.738 -1.624 0.756 1.00 0.00 N ATOM 0 H ARG A 28 -24.405 2.441 7.474 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.327 3.952 5.041 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -25.962 1.173 6.204 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -26.985 1.923 4.994 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.153 2.001 3.375 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -23.979 1.539 4.591 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.473 -0.689 4.356 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.195 -0.395 4.492 1.00 0.00 H new ATOM 0 HE ARG A 28 -25.234 0.522 1.875 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -26.336 -2.090 3.867 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.594 -3.205 2.522 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.370 -0.901 0.138 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -26.038 -2.520 0.371 1.00 0.00 H new ATOM 484 N PRO A 29 -26.710 5.172 6.884 1.00 0.00 N ATOM 485 CA PRO A 29 -27.749 5.823 7.700 1.00 0.00 C ATOM 486 C PRO A 29 -29.165 5.658 7.126 1.00 0.00 C ATOM 487 O PRO A 29 -30.136 5.887 7.820 1.00 0.00 O ATOM 488 CB PRO A 29 -27.368 7.317 7.702 1.00 0.00 C ATOM 489 CG PRO A 29 -26.066 7.472 6.863 1.00 0.00 C ATOM 490 CD PRO A 29 -25.733 6.095 6.273 1.00 0.00 C ATOM 0 HA PRO A 29 -27.782 5.373 8.692 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.172 7.918 7.276 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.211 7.671 8.721 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.206 8.206 6.069 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.247 7.830 7.487 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -25.820 6.099 5.186 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.710 5.801 6.510 1.00 0.00 H new ATOM 498 N TYR A 30 -29.265 5.270 5.885 1.00 0.00 N ATOM 499 CA TYR A 30 -30.625 5.099 5.294 1.00 0.00 C ATOM 500 C TYR A 30 -31.185 3.707 5.594 1.00 0.00 C ATOM 501 O TYR A 30 -31.037 2.798 4.806 1.00 0.00 O ATOM 502 CB TYR A 30 -30.523 5.272 3.771 1.00 0.00 C ATOM 503 CG TYR A 30 -30.103 6.708 3.441 1.00 0.00 C ATOM 504 CD1 TYR A 30 -30.966 7.758 3.672 1.00 0.00 C ATOM 505 CD2 TYR A 30 -28.861 6.971 2.895 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.596 9.050 3.364 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.491 8.264 2.589 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.355 9.313 2.820 1.00 0.00 C ATOM 509 OH TYR A 30 -28.985 10.607 2.511 1.00 0.00 O ATOM 0 H TYR A 30 -28.482 5.067 5.264 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.292 5.843 5.730 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -29.798 4.568 3.363 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.482 5.047 3.305 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -31.940 7.567 4.098 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.175 6.158 2.707 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.283 9.863 3.550 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -27.516 8.456 2.165 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.079 10.608 2.138 1.00 0.00 H new ATOM 519 N HIS A 31 -31.831 3.571 6.727 1.00 0.00 N ATOM 520 CA HIS A 31 -32.407 2.243 7.093 1.00 0.00 C ATOM 521 C HIS A 31 -33.876 2.136 6.680 1.00 0.00 C ATOM 522 O HIS A 31 -34.617 3.096 6.764 1.00 0.00 O ATOM 523 CB HIS A 31 -32.324 2.087 8.621 1.00 0.00 C ATOM 524 CG HIS A 31 -30.901 2.389 9.093 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.977 1.546 9.171 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.348 3.579 9.528 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.905 2.074 9.606 1.00 0.00 C ATOM 528 NE2 HIS A 31 -29.049 3.372 9.861 1.00 0.00 N ATOM 0 H HIS A 31 -31.982 4.316 7.407 1.00 0.00 H new ATOM 0 HA HIS A 31 -31.844 1.466 6.576 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -33.029 2.763 9.104 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.606 1.074 8.909 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.868 4.524 9.593 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.983 1.531 9.752 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.362 4.038 10.215 1.00 0.00 H new ATOM 536 N CYS A 32 -34.272 0.963 6.241 1.00 0.00 N ATOM 537 CA CYS A 32 -35.687 0.781 5.824 1.00 0.00 C ATOM 538 C CYS A 32 -36.622 1.013 7.007 1.00 0.00 C ATOM 539 O CYS A 32 -36.235 0.849 8.146 1.00 0.00 O ATOM 540 CB CYS A 32 -35.869 -0.669 5.330 1.00 0.00 C ATOM 541 SG CYS A 32 -37.562 -1.337 5.323 1.00 0.00 S ATOM 0 H CYS A 32 -33.679 0.137 6.157 1.00 0.00 H new ATOM 0 HA CYS A 32 -35.924 1.495 5.035 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -35.476 -0.732 4.315 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.252 -1.318 5.952 1.00 0.00 H new ATOM 0 HG CYS A 32 -37.749 -2.034 4.242 1.00 0.00 H new ATOM 546 N THR A 33 -37.837 1.394 6.719 1.00 0.00 N ATOM 547 CA THR A 33 -38.799 1.638 7.823 1.00 0.00 C ATOM 548 C THR A 33 -39.417 0.323 8.294 1.00 0.00 C ATOM 549 O THR A 33 -40.402 0.313 9.006 1.00 0.00 O ATOM 550 CB THR A 33 -39.909 2.562 7.302 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.235 3.656 6.712 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.706 3.181 8.462 1.00 0.00 C ATOM 0 H THR A 33 -38.199 1.545 5.777 1.00 0.00 H new ATOM 0 HA THR A 33 -38.279 2.097 8.663 1.00 0.00 H new ATOM 0 HB THR A 33 -40.573 2.002 6.643 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.891 4.290 6.354 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.485 3.830 8.063 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.163 2.388 9.054 1.00 0.00 H new ATOM 0 HG23 THR A 33 -40.036 3.764 9.093 1.00 0.00 H new ATOM 560 N TYR A 34 -38.817 -0.765 7.886 1.00 0.00 N ATOM 561 CA TYR A 34 -39.340 -2.096 8.292 1.00 0.00 C ATOM 562 C TYR A 34 -38.187 -3.059 8.558 1.00 0.00 C ATOM 563 O TYR A 34 -37.977 -3.491 9.674 1.00 0.00 O ATOM 564 CB TYR A 34 -40.196 -2.668 7.146 1.00 0.00 C ATOM 565 CG TYR A 34 -41.329 -1.698 6.797 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.099 -0.615 5.971 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.605 -1.910 7.278 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.130 0.239 5.631 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.635 -1.055 6.936 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.405 0.025 6.111 1.00 0.00 C ATOM 571 OH TYR A 34 -44.433 0.879 5.772 1.00 0.00 O ATOM 0 H TYR A 34 -37.989 -0.786 7.290 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.934 -1.981 9.199 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -39.573 -2.842 6.269 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.611 -3.633 7.439 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.105 -0.435 5.588 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.800 -2.751 7.927 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.936 1.082 4.984 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.629 -1.234 7.318 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.263 0.577 6.198 1.00 0.00 H new ATOM 581 N CYS A 35 -37.462 -3.377 7.520 1.00 0.00 N ATOM 582 CA CYS A 35 -36.314 -4.309 7.675 1.00 0.00 C ATOM 583 C CYS A 35 -35.232 -3.713 8.555 1.00 0.00 C ATOM 584 O CYS A 35 -35.443 -2.731 9.238 1.00 0.00 O ATOM 585 CB CYS A 35 -35.683 -4.551 6.293 1.00 0.00 C ATOM 586 SG CYS A 35 -36.755 -5.068 4.948 1.00 0.00 S ATOM 0 H CYS A 35 -37.617 -3.031 6.573 1.00 0.00 H new ATOM 0 HA CYS A 35 -36.689 -5.228 8.125 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.187 -3.630 5.988 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -34.907 -5.307 6.409 1.00 0.00 H new ATOM 0 HG CYS A 35 -37.811 -4.311 4.919 1.00 0.00 H new ATOM 591 N ASN A 36 -34.087 -4.340 8.510 1.00 0.00 N ATOM 592 CA ASN A 36 -32.938 -3.869 9.314 1.00 0.00 C ATOM 593 C ASN A 36 -31.790 -3.531 8.379 1.00 0.00 C ATOM 594 O ASN A 36 -30.701 -3.203 8.806 1.00 0.00 O ATOM 595 CB ASN A 36 -32.501 -5.000 10.255 1.00 0.00 C ATOM 596 CG ASN A 36 -31.535 -4.441 11.302 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.188 -3.185 11.236 1.00 0.00 O flip ATOM 598 ND2 ASN A 36 -31.091 -5.141 12.189 1.00 0.00 N flip ATOM 0 H ASN A 36 -33.903 -5.167 7.942 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.217 -2.988 9.892 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.371 -5.439 10.744 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.019 -5.796 9.687 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -31.359 -6.124 12.246 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.450 -4.746 12.878 1.00 0.00 H new ATOM 605 N PHE A 37 -32.067 -3.624 7.100 1.00 0.00 N ATOM 606 CA PHE A 37 -31.024 -3.318 6.095 1.00 0.00 C ATOM 607 C PHE A 37 -30.926 -1.821 5.879 1.00 0.00 C ATOM 608 O PHE A 37 -31.771 -1.072 6.328 1.00 0.00 O ATOM 609 CB PHE A 37 -31.423 -3.982 4.769 1.00 0.00 C ATOM 610 CG PHE A 37 -30.161 -4.284 3.961 1.00 0.00 C ATOM 611 CD1 PHE A 37 -29.370 -5.373 4.274 1.00 0.00 C ATOM 612 CD2 PHE A 37 -29.795 -3.467 2.906 1.00 0.00 C ATOM 613 CE1 PHE A 37 -28.231 -5.644 3.543 1.00 0.00 C ATOM 614 CE2 PHE A 37 -28.655 -3.738 2.176 1.00 0.00 C ATOM 615 CZ PHE A 37 -27.874 -4.826 2.495 1.00 0.00 C ATOM 0 H PHE A 37 -32.972 -3.899 6.718 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.061 -3.691 6.445 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -31.976 -4.902 4.960 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -32.083 -3.325 4.203 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -29.645 -6.017 5.096 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -30.405 -2.612 2.652 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -27.620 -6.498 3.793 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -28.376 -3.096 1.354 1.00 0.00 H new ATOM 0 HZ PHE A 37 -26.982 -5.037 1.924 1.00 0.00 H new ATOM 625 N SER A 38 -29.902 -1.404 5.197 1.00 0.00 N ATOM 626 CA SER A 38 -29.751 0.041 4.954 1.00 0.00 C ATOM 627 C SER A 38 -28.896 0.299 3.724 1.00 0.00 C ATOM 628 O SER A 38 -28.301 -0.610 3.180 1.00 0.00 O ATOM 629 CB SER A 38 -29.074 0.657 6.180 1.00 0.00 C ATOM 630 OG SER A 38 -29.107 2.054 5.934 1.00 0.00 O ATOM 0 H SER A 38 -29.173 -1.998 4.803 1.00 0.00 H new ATOM 0 HA SER A 38 -30.732 0.485 4.783 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.605 0.402 7.097 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.051 0.297 6.293 1.00 0.00 H new ATOM 0 HG SER A 38 -28.685 2.528 6.681 1.00 0.00 H new ATOM 636 N PHE A 39 -28.858 1.538 3.307 1.00 0.00 N ATOM 637 CA PHE A 39 -28.054 1.890 2.114 1.00 0.00 C ATOM 638 C PHE A 39 -27.241 3.156 2.359 1.00 0.00 C ATOM 639 O PHE A 39 -27.558 3.948 3.219 1.00 0.00 O ATOM 640 CB PHE A 39 -29.039 2.126 0.972 1.00 0.00 C ATOM 641 CG PHE A 39 -30.108 1.034 1.035 1.00 0.00 C ATOM 642 CD1 PHE A 39 -31.136 1.118 1.958 1.00 0.00 C ATOM 643 CD2 PHE A 39 -30.038 -0.074 0.208 1.00 0.00 C ATOM 644 CE1 PHE A 39 -32.073 0.110 2.056 1.00 0.00 C ATOM 645 CE2 PHE A 39 -30.977 -1.081 0.308 1.00 0.00 C ATOM 646 CZ PHE A 39 -31.993 -0.987 1.233 1.00 0.00 C ATOM 0 H PHE A 39 -29.351 2.316 3.745 1.00 0.00 H new ATOM 0 HA PHE A 39 -27.352 1.089 1.880 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -29.496 3.112 1.061 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -28.523 2.099 0.012 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.205 1.979 2.606 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -29.244 -0.151 -0.520 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -32.870 0.184 2.781 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -30.915 -1.943 -0.340 1.00 0.00 H new ATOM 0 HZ PHE A 39 -32.727 -1.776 1.311 1.00 0.00 H new ATOM 656 N LYS A 40 -26.192 3.313 1.604 1.00 0.00 N ATOM 657 CA LYS A 40 -25.339 4.516 1.770 1.00 0.00 C ATOM 658 C LYS A 40 -25.959 5.722 1.066 1.00 0.00 C ATOM 659 O LYS A 40 -25.580 6.848 1.322 1.00 0.00 O ATOM 660 CB LYS A 40 -23.964 4.193 1.145 1.00 0.00 C ATOM 661 CG LYS A 40 -23.075 5.449 1.095 1.00 0.00 C ATOM 662 CD LYS A 40 -22.916 6.020 2.506 1.00 0.00 C ATOM 663 CE LYS A 40 -21.553 6.707 2.617 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.309 7.577 1.431 1.00 0.00 N ATOM 0 H LYS A 40 -25.890 2.660 0.881 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.241 4.765 2.827 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -23.469 3.415 1.727 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -24.101 3.799 0.138 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -22.098 5.200 0.680 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -23.519 6.196 0.437 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -23.714 6.732 2.716 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -22.997 5.223 3.245 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -21.513 7.304 3.528 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -20.766 5.957 2.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.638 8.330 1.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -20.912 7.006 0.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -22.206 8.002 1.122 1.00 0.00 H new ATOM 678 N THR A 41 -26.911 5.463 0.200 1.00 0.00 N ATOM 679 CA THR A 41 -27.567 6.585 -0.533 1.00 0.00 C ATOM 680 C THR A 41 -29.079 6.566 -0.350 1.00 0.00 C ATOM 681 O THR A 41 -29.662 5.544 -0.046 1.00 0.00 O ATOM 682 CB THR A 41 -27.258 6.429 -2.021 1.00 0.00 C ATOM 683 OG1 THR A 41 -28.101 5.387 -2.472 1.00 0.00 O ATOM 684 CG2 THR A 41 -25.835 5.889 -2.229 1.00 0.00 C ATOM 0 H THR A 41 -27.257 4.531 -0.027 1.00 0.00 H new ATOM 0 HA THR A 41 -27.186 7.527 -0.139 1.00 0.00 H new ATOM 0 HB THR A 41 -27.382 7.387 -2.526 1.00 0.00 H new ATOM 0 HG1 THR A 41 -27.952 5.236 -3.429 1.00 0.00 H new ATOM 0 HG21 THR A 41 -25.637 5.786 -3.296 1.00 0.00 H new ATOM 0 HG22 THR A 41 -25.116 6.581 -1.792 1.00 0.00 H new ATOM 0 HG23 THR A 41 -25.741 4.916 -1.747 1.00 0.00 H new ATOM 692 N LYS A 42 -29.684 7.707 -0.543 1.00 0.00 N ATOM 693 CA LYS A 42 -31.148 7.794 -0.392 1.00 0.00 C ATOM 694 C LYS A 42 -31.851 7.187 -1.600 1.00 0.00 C ATOM 695 O LYS A 42 -33.031 6.900 -1.558 1.00 0.00 O ATOM 696 CB LYS A 42 -31.535 9.277 -0.286 1.00 0.00 C ATOM 697 CG LYS A 42 -32.930 9.390 0.337 1.00 0.00 C ATOM 698 CD LYS A 42 -33.638 10.624 -0.227 1.00 0.00 C ATOM 699 CE LYS A 42 -32.816 11.872 0.106 1.00 0.00 C ATOM 700 NZ LYS A 42 -33.629 13.104 -0.108 1.00 0.00 N ATOM 0 H LYS A 42 -29.219 8.578 -0.799 1.00 0.00 H new ATOM 0 HA LYS A 42 -31.450 7.245 0.500 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -30.807 9.813 0.323 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.526 9.739 -1.273 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -33.511 8.493 0.121 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -32.851 9.466 1.422 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.756 10.529 -1.306 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -34.639 10.709 0.197 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -32.478 11.827 1.141 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -31.924 11.905 -0.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -33.057 13.942 0.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -33.930 13.153 -1.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.468 13.078 0.507 1.00 0.00 H new ATOM 714 N GLY A 43 -31.111 7.006 -2.659 1.00 0.00 N ATOM 715 CA GLY A 43 -31.721 6.417 -3.883 1.00 0.00 C ATOM 716 C GLY A 43 -32.048 4.943 -3.649 1.00 0.00 C ATOM 717 O GLY A 43 -33.200 4.563 -3.578 1.00 0.00 O ATOM 0 H GLY A 43 -30.120 7.238 -2.730 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -32.628 6.962 -4.145 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -31.035 6.516 -4.724 1.00 0.00 H new ATOM 721 N ASN A 44 -31.026 4.141 -3.532 1.00 0.00 N ATOM 722 CA ASN A 44 -31.258 2.698 -3.303 1.00 0.00 C ATOM 723 C ASN A 44 -32.318 2.488 -2.230 1.00 0.00 C ATOM 724 O ASN A 44 -33.066 1.532 -2.269 1.00 0.00 O ATOM 725 CB ASN A 44 -29.940 2.067 -2.830 1.00 0.00 C ATOM 726 CG ASN A 44 -29.040 1.808 -4.041 1.00 0.00 C ATOM 727 OD1 ASN A 44 -29.388 1.070 -4.940 1.00 0.00 O ATOM 728 ND2 ASN A 44 -27.877 2.398 -4.102 1.00 0.00 N ATOM 0 H ASN A 44 -30.048 4.425 -3.585 1.00 0.00 H new ATOM 0 HA ASN A 44 -31.602 2.237 -4.229 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -29.439 2.730 -2.125 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -30.139 1.133 -2.304 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -27.265 2.238 -4.902 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -27.580 3.019 -3.349 1.00 0.00 H new ATOM 735 N LEU A 45 -32.363 3.391 -1.289 1.00 0.00 N ATOM 736 CA LEU A 45 -33.366 3.262 -0.205 1.00 0.00 C ATOM 737 C LEU A 45 -34.773 3.309 -0.786 1.00 0.00 C ATOM 738 O LEU A 45 -35.587 2.444 -0.528 1.00 0.00 O ATOM 739 CB LEU A 45 -33.164 4.446 0.772 1.00 0.00 C ATOM 740 CG LEU A 45 -34.250 4.455 1.890 1.00 0.00 C ATOM 741 CD1 LEU A 45 -35.597 5.004 1.353 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.443 3.031 2.447 1.00 0.00 C ATOM 0 H LEU A 45 -31.752 4.205 -1.227 1.00 0.00 H new ATOM 0 HA LEU A 45 -33.240 2.312 0.314 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -32.175 4.381 1.225 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -33.201 5.385 0.220 1.00 0.00 H new ATOM 0 HG LEU A 45 -33.911 5.112 2.691 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -36.337 4.999 2.153 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -35.457 6.024 0.994 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -35.945 4.375 0.533 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.203 3.046 3.228 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.760 2.366 1.644 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.502 2.673 2.864 1.00 0.00 H new ATOM 754 N THR A 46 -35.032 4.319 -1.570 1.00 0.00 N ATOM 755 CA THR A 46 -36.377 4.442 -2.180 1.00 0.00 C ATOM 756 C THR A 46 -36.660 3.263 -3.102 1.00 0.00 C ATOM 757 O THR A 46 -37.784 2.821 -3.222 1.00 0.00 O ATOM 758 CB THR A 46 -36.413 5.731 -3.005 1.00 0.00 C ATOM 759 OG1 THR A 46 -36.119 6.768 -2.090 1.00 0.00 O ATOM 760 CG2 THR A 46 -37.838 6.034 -3.487 1.00 0.00 C ATOM 0 H THR A 46 -34.372 5.058 -1.811 1.00 0.00 H new ATOM 0 HA THR A 46 -37.129 4.458 -1.391 1.00 0.00 H new ATOM 0 HB THR A 46 -35.734 5.645 -3.854 1.00 0.00 H new ATOM 0 HG1 THR A 46 -35.147 6.862 -2.003 1.00 0.00 H new ATOM 0 HG21 THR A 46 -37.837 6.955 -4.071 1.00 0.00 H new ATOM 0 HG22 THR A 46 -38.195 5.212 -4.107 1.00 0.00 H new ATOM 0 HG23 THR A 46 -38.496 6.151 -2.626 1.00 0.00 H new ATOM 768 N LYS A 47 -35.630 2.774 -3.736 1.00 0.00 N ATOM 769 CA LYS A 47 -35.818 1.624 -4.654 1.00 0.00 C ATOM 770 C LYS A 47 -36.278 0.386 -3.890 1.00 0.00 C ATOM 771 O LYS A 47 -37.013 -0.430 -4.411 1.00 0.00 O ATOM 772 CB LYS A 47 -34.473 1.319 -5.329 1.00 0.00 C ATOM 773 CG LYS A 47 -34.726 0.790 -6.743 1.00 0.00 C ATOM 774 CD LYS A 47 -34.832 1.972 -7.710 1.00 0.00 C ATOM 775 CE LYS A 47 -35.385 1.479 -9.048 1.00 0.00 C ATOM 776 NZ LYS A 47 -34.443 0.511 -9.675 1.00 0.00 N ATOM 0 H LYS A 47 -34.674 3.120 -3.657 1.00 0.00 H new ATOM 0 HA LYS A 47 -36.579 1.879 -5.392 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -33.861 2.220 -5.369 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -33.919 0.583 -4.746 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -33.916 0.127 -7.047 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -35.644 0.202 -6.766 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -35.484 2.740 -7.294 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -33.853 2.429 -7.854 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -36.355 1.005 -8.895 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -35.545 2.325 -9.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.764 0.289 -10.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -33.491 0.928 -9.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.415 -0.362 -9.110 1.00 0.00 H new ATOM 790 N HIS A 48 -35.838 0.267 -2.666 1.00 0.00 N ATOM 791 CA HIS A 48 -36.243 -0.912 -1.859 1.00 0.00 C ATOM 792 C HIS A 48 -37.669 -0.751 -1.344 1.00 0.00 C ATOM 793 O HIS A 48 -38.396 -1.714 -1.210 1.00 0.00 O ATOM 794 CB HIS A 48 -35.292 -1.033 -0.659 1.00 0.00 C ATOM 795 CG HIS A 48 -35.898 -1.991 0.370 1.00 0.00 C ATOM 796 ND1 HIS A 48 -36.025 -3.252 0.210 1.00 0.00 N ATOM 797 CD2 HIS A 48 -36.409 -1.729 1.637 1.00 0.00 C ATOM 798 CE1 HIS A 48 -36.558 -3.793 1.238 1.00 0.00 C ATOM 799 NE2 HIS A 48 -36.817 -2.892 2.157 1.00 0.00 N ATOM 0 H HIS A 48 -35.221 0.930 -2.196 1.00 0.00 H new ATOM 0 HA HIS A 48 -36.196 -1.804 -2.484 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -34.319 -1.400 -0.986 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -35.128 -0.054 -0.209 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -35.739 -3.760 -0.627 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -36.466 -0.762 2.114 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -36.767 -4.848 1.337 1.00 0.00 H new ATOM 807 N MET A 49 -38.044 0.469 -1.064 1.00 0.00 N ATOM 808 CA MET A 49 -39.418 0.709 -0.558 1.00 0.00 C ATOM 809 C MET A 49 -40.441 0.537 -1.675 1.00 0.00 C ATOM 810 O MET A 49 -41.556 0.112 -1.441 1.00 0.00 O ATOM 811 CB MET A 49 -39.499 2.150 -0.034 1.00 0.00 C ATOM 812 CG MET A 49 -38.626 2.281 1.216 1.00 0.00 C ATOM 813 SD MET A 49 -38.742 3.827 2.151 1.00 0.00 S ATOM 814 CE MET A 49 -40.069 3.319 3.270 1.00 0.00 C ATOM 0 H MET A 49 -37.461 1.300 -1.164 1.00 0.00 H new ATOM 0 HA MET A 49 -39.636 -0.008 0.233 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.164 2.848 -0.801 1.00 0.00 H new ATOM 0 HB3 MET A 49 -40.532 2.407 0.201 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.875 1.460 1.889 1.00 0.00 H new ATOM 0 HG3 MET A 49 -37.587 2.144 0.917 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.306 4.138 3.949 1.00 0.00 H new ATOM 0 HE2 MET A 49 -40.955 3.060 2.690 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.747 2.452 3.846 1.00 0.00 H new ATOM 824 N LYS A 50 -40.042 0.868 -2.872 1.00 0.00 N ATOM 825 CA LYS A 50 -40.976 0.732 -4.016 1.00 0.00 C ATOM 826 C LYS A 50 -41.383 -0.725 -4.212 1.00 0.00 C ATOM 827 O LYS A 50 -42.533 -1.021 -4.471 1.00 0.00 O ATOM 828 CB LYS A 50 -40.259 1.220 -5.285 1.00 0.00 C ATOM 829 CG LYS A 50 -41.297 1.729 -6.287 1.00 0.00 C ATOM 830 CD LYS A 50 -40.577 2.273 -7.522 1.00 0.00 C ATOM 831 CE LYS A 50 -40.302 3.766 -7.325 1.00 0.00 C ATOM 832 NZ LYS A 50 -41.582 4.517 -7.186 1.00 0.00 N ATOM 0 H LYS A 50 -39.115 1.224 -3.103 1.00 0.00 H new ATOM 0 HA LYS A 50 -41.871 1.321 -3.819 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -39.556 2.015 -5.037 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -39.680 0.408 -5.725 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -41.973 0.922 -6.571 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -41.906 2.510 -5.833 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -39.642 1.736 -7.679 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.187 2.117 -8.412 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -39.688 3.915 -6.437 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -39.736 4.153 -8.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -41.480 5.460 -7.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -42.343 3.999 -7.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.818 4.618 -6.178 1.00 0.00 H new ATOM 846 N SER A 51 -40.431 -1.608 -4.084 1.00 0.00 N ATOM 847 CA SER A 51 -40.745 -3.048 -4.259 1.00 0.00 C ATOM 848 C SER A 51 -42.030 -3.416 -3.525 1.00 0.00 C ATOM 849 O SER A 51 -42.425 -2.748 -2.590 1.00 0.00 O ATOM 850 CB SER A 51 -39.588 -3.870 -3.672 1.00 0.00 C ATOM 851 OG SER A 51 -40.118 -5.182 -3.552 1.00 0.00 O ATOM 0 H SER A 51 -39.457 -1.394 -3.867 1.00 0.00 H new ATOM 0 HA SER A 51 -40.877 -3.257 -5.320 1.00 0.00 H new ATOM 0 HB2 SER A 51 -38.715 -3.851 -4.325 1.00 0.00 H new ATOM 0 HB3 SER A 51 -39.272 -3.478 -2.705 1.00 0.00 H new ATOM 0 HG SER A 51 -39.434 -5.778 -3.182 1.00 0.00 H new ATOM 857 N LYS A 52 -42.659 -4.472 -3.962 1.00 0.00 N ATOM 858 CA LYS A 52 -43.919 -4.894 -3.301 1.00 0.00 C ATOM 859 C LYS A 52 -43.636 -5.494 -1.928 1.00 0.00 C ATOM 860 O LYS A 52 -44.525 -6.002 -1.275 1.00 0.00 O ATOM 861 CB LYS A 52 -44.591 -5.961 -4.175 1.00 0.00 C ATOM 862 CG LYS A 52 -43.622 -7.129 -4.375 1.00 0.00 C ATOM 863 CD LYS A 52 -44.220 -8.114 -5.384 1.00 0.00 C ATOM 864 CE LYS A 52 -45.546 -8.655 -4.841 1.00 0.00 C ATOM 865 NZ LYS A 52 -46.672 -7.756 -5.222 1.00 0.00 N ATOM 0 H LYS A 52 -42.356 -5.055 -4.742 1.00 0.00 H new ATOM 0 HA LYS A 52 -44.564 -4.024 -3.177 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -45.509 -6.311 -3.702 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -44.871 -5.536 -5.139 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -42.660 -6.762 -4.734 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -43.437 -7.631 -3.425 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -44.381 -7.618 -6.341 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -43.526 -8.935 -5.563 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -45.724 -9.657 -5.232 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -45.493 -8.741 -3.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -47.072 -7.319 -4.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -46.322 -7.012 -5.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -47.409 -8.308 -5.706 1.00 0.00 H new ATOM 879 N ALA A 53 -42.399 -5.424 -1.516 1.00 0.00 N ATOM 880 CA ALA A 53 -42.043 -5.987 -0.188 1.00 0.00 C ATOM 881 C ALA A 53 -43.046 -5.546 0.872 1.00 0.00 C ATOM 882 O ALA A 53 -44.011 -6.235 1.140 1.00 0.00 O ATOM 883 CB ALA A 53 -40.651 -5.467 0.199 1.00 0.00 C ATOM 0 H ALA A 53 -41.629 -5.005 -2.037 1.00 0.00 H new ATOM 0 HA ALA A 53 -42.053 -7.075 -0.246 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -40.370 -5.869 1.172 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -39.923 -5.784 -0.548 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -40.670 -4.378 0.248 1.00 0.00 H new ATOM 889 N HIS A 54 -42.798 -4.404 1.459 1.00 0.00 N ATOM 890 CA HIS A 54 -43.721 -3.900 2.503 1.00 0.00 C ATOM 891 C HIS A 54 -43.865 -2.388 2.432 1.00 0.00 C ATOM 892 O HIS A 54 -43.168 -1.658 3.109 1.00 0.00 O ATOM 893 CB HIS A 54 -43.160 -4.283 3.872 1.00 0.00 C ATOM 894 CG HIS A 54 -41.634 -4.382 3.799 1.00 0.00 C ATOM 895 ND1 HIS A 54 -40.991 -5.473 3.652 1.00 0.00 N ATOM 896 CD2 HIS A 54 -40.655 -3.395 3.922 1.00 0.00 C ATOM 897 CE1 HIS A 54 -39.735 -5.273 3.676 1.00 0.00 C ATOM 898 NE2 HIS A 54 -39.465 -4.004 3.840 1.00 0.00 N ATOM 0 H HIS A 54 -41.998 -3.805 1.257 1.00 0.00 H new ATOM 0 HA HIS A 54 -44.704 -4.343 2.344 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -43.450 -3.540 4.615 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -43.580 -5.236 4.194 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -41.427 -6.387 3.531 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -40.825 -2.337 4.058 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -38.990 -6.049 3.574 1.00 0.00 H new ATOM 906 N SER A 55 -44.772 -1.948 1.611 1.00 0.00 N ATOM 907 CA SER A 55 -44.990 -0.489 1.470 1.00 0.00 C ATOM 908 C SER A 55 -46.435 -0.203 1.070 1.00 0.00 C ATOM 909 O SER A 55 -47.007 0.792 1.470 1.00 0.00 O ATOM 910 CB SER A 55 -44.055 0.039 0.373 1.00 0.00 C ATOM 911 OG SER A 55 -43.966 -1.034 -0.553 1.00 0.00 O ATOM 0 H SER A 55 -45.371 -2.537 1.032 1.00 0.00 H new ATOM 0 HA SER A 55 -44.784 0.000 2.422 1.00 0.00 H new ATOM 0 HB2 SER A 55 -44.457 0.937 -0.095 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.076 0.300 0.775 1.00 0.00 H new ATOM 0 HG SER A 55 -43.143 -0.946 -1.077 1.00 0.00 H new