USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=25 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 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 46 THR OG1 : rot 78:sc= 0.0809 USER MOD Set 2.1: A 41 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 31 HIS : no HD1:sc= -3.65 X(o=-6.7,f=-6.6!) USER MOD Set 3.2: A 38 SER OG : rot -163:sc= -3.01! USER MOD Set 4.1: A 32 CYS SG : rot 141:sc= -1.18! USER MOD Set 4.2: A 35 CYS SG : rot 53:sc= 0.355 USER MOD Set 4.3: A 48 HIS : no HE2:sc= 0.0275 X(o=-1.7,f=-1.8) USER MOD Set 4.4: A 54 HIS : no HE2:sc= -0.86 K(o=-1.7,f=-4) USER MOD Set 5.1: A 4 CYS SG : rot 138:sc= 0.175 USER MOD Set 5.2: A 7 CYS SG : rot 121:sc= 0.29 USER MOD Set 5.3: A 20 HIS : no HE2:sc= -3.02! X(o=-2.5!,f=-2.5) USER MOD Set 5.4: A 24 HIS : no HE2:sc= 0.0894 K(o=-2.5,f=-4.5) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -163:sc= -0.0239 (180deg=-0.361) USER MOD Single : A 13 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.164) USER MOD Single : A 15 SER OG : rot 180:sc= 0.00105 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0909) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -93:sc= 0.274 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.647 K(o=-0.65,f=-1.3) USER MOD Single : A 40 LYS NZ :NH3+ -116:sc= 0 (180deg=-0.216) USER MOD Single : A 47 LYS NZ :NH3+ -149:sc= -0.269 (180deg=-1.36!) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.767! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 125:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -10.225 -2.329 -8.670 1.00 0.00 N ATOM 26 CA TYR A 2 -11.413 -1.712 -8.026 1.00 0.00 C ATOM 27 C TYR A 2 -12.684 -2.472 -8.388 1.00 0.00 C ATOM 28 O TYR A 2 -13.561 -1.937 -9.038 1.00 0.00 O ATOM 29 CB TYR A 2 -11.553 -0.278 -8.538 1.00 0.00 C ATOM 30 CG TYR A 2 -10.274 0.502 -8.241 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.068 1.054 -6.995 1.00 0.00 C ATOM 32 CD2 TYR A 2 -9.318 0.682 -9.220 1.00 0.00 C ATOM 33 CE1 TYR A 2 -8.925 1.780 -6.731 1.00 0.00 C ATOM 34 CE2 TYR A 2 -8.174 1.407 -8.956 1.00 0.00 C ATOM 35 CZ TYR A 2 -7.968 1.961 -7.709 1.00 0.00 C ATOM 36 OH TYR A 2 -6.824 2.687 -7.446 1.00 0.00 O ATOM 0 HA TYR A 2 -11.278 -1.738 -6.945 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -11.747 -0.282 -9.611 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -12.405 0.207 -8.062 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -10.807 0.917 -6.219 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -9.466 0.252 -10.200 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.778 2.210 -5.751 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -7.434 1.542 -9.731 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.261 2.712 -8.248 1.00 0.00 H new ATOM 46 N ILE A 3 -12.757 -3.705 -7.957 1.00 0.00 N ATOM 47 CA ILE A 3 -13.961 -4.527 -8.261 1.00 0.00 C ATOM 48 C ILE A 3 -14.482 -5.196 -6.993 1.00 0.00 C ATOM 49 O ILE A 3 -13.866 -6.109 -6.479 1.00 0.00 O ATOM 50 CB ILE A 3 -13.558 -5.612 -9.263 1.00 0.00 C ATOM 51 CG1 ILE A 3 -12.756 -4.993 -10.402 1.00 0.00 C ATOM 52 CG2 ILE A 3 -14.834 -6.239 -9.848 1.00 0.00 C ATOM 53 CD1 ILE A 3 -12.435 -6.074 -11.438 1.00 0.00 C ATOM 0 H ILE A 3 -12.036 -4.175 -7.409 1.00 0.00 H new ATOM 0 HA ILE A 3 -14.744 -3.888 -8.670 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.953 -6.366 -8.759 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -13.323 -4.186 -10.865 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -11.834 -4.556 -10.018 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -14.563 -7.015 -10.564 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -15.425 -6.678 -9.044 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -15.420 -5.470 -10.351 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -11.861 -5.636 -12.255 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.852 -6.866 -10.969 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.363 -6.490 -11.829 1.00 0.00 H new ATOM 65 N CYS A 4 -15.611 -4.737 -6.503 1.00 0.00 N ATOM 66 CA CYS A 4 -16.154 -5.356 -5.271 1.00 0.00 C ATOM 67 C CYS A 4 -16.331 -6.854 -5.447 1.00 0.00 C ATOM 68 O CYS A 4 -17.043 -7.300 -6.322 1.00 0.00 O ATOM 69 CB CYS A 4 -17.518 -4.751 -4.941 1.00 0.00 C ATOM 70 SG CYS A 4 -18.532 -5.678 -3.771 1.00 0.00 S ATOM 0 H CYS A 4 -16.163 -3.976 -6.899 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.446 -5.166 -4.465 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.362 -3.749 -4.542 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.079 -4.640 -5.869 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.097 -4.854 -2.939 1.00 0.00 H new ATOM 75 N GLU A 5 -15.692 -7.597 -4.598 1.00 0.00 N ATOM 76 CA GLU A 5 -15.799 -9.069 -4.687 1.00 0.00 C ATOM 77 C GLU A 5 -17.181 -9.563 -4.260 1.00 0.00 C ATOM 78 O GLU A 5 -17.516 -10.712 -4.464 1.00 0.00 O ATOM 79 CB GLU A 5 -14.751 -9.689 -3.751 1.00 0.00 C ATOM 80 CG GLU A 5 -13.412 -8.974 -3.949 1.00 0.00 C ATOM 81 CD GLU A 5 -12.326 -9.707 -3.159 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.422 -9.671 -1.944 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.462 -10.264 -3.817 1.00 0.00 O ATOM 0 H GLU A 5 -15.099 -7.247 -3.845 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.636 -9.363 -5.724 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.074 -9.600 -2.714 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -14.643 -10.753 -3.961 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.153 -8.949 -5.008 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.486 -7.939 -3.614 1.00 0.00 H new ATOM 90 N GLU A 6 -17.961 -8.690 -3.677 1.00 0.00 N ATOM 91 CA GLU A 6 -19.309 -9.104 -3.240 1.00 0.00 C ATOM 92 C GLU A 6 -20.350 -8.843 -4.327 1.00 0.00 C ATOM 93 O GLU A 6 -20.861 -9.765 -4.933 1.00 0.00 O ATOM 94 CB GLU A 6 -19.676 -8.297 -1.980 1.00 0.00 C ATOM 95 CG GLU A 6 -20.768 -9.038 -1.201 1.00 0.00 C ATOM 96 CD GLU A 6 -22.057 -9.058 -2.025 1.00 0.00 C ATOM 97 OE1 GLU A 6 -22.802 -8.103 -1.889 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.223 -10.029 -2.747 1.00 0.00 O ATOM 0 H GLU A 6 -17.717 -7.717 -3.490 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.302 -10.174 -3.032 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.795 -8.161 -1.353 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.025 -7.303 -2.260 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -20.447 -10.057 -0.983 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.943 -8.548 -0.243 1.00 0.00 H new ATOM 105 N CYS A 7 -20.646 -7.593 -4.556 1.00 0.00 N ATOM 106 CA CYS A 7 -21.650 -7.260 -5.600 1.00 0.00 C ATOM 107 C CYS A 7 -21.067 -7.425 -6.995 1.00 0.00 C ATOM 108 O CYS A 7 -21.728 -7.910 -7.892 1.00 0.00 O ATOM 109 CB CYS A 7 -22.066 -5.794 -5.445 1.00 0.00 C ATOM 110 SG CYS A 7 -22.287 -5.155 -3.788 1.00 0.00 S ATOM 0 H CYS A 7 -20.239 -6.795 -4.069 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.499 -7.933 -5.478 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.316 -5.179 -5.943 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.002 -5.654 -5.985 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.483 -4.151 -3.599 1.00 0.00 H new ATOM 115 N GLY A 8 -19.833 -7.014 -7.150 1.00 0.00 N ATOM 116 CA GLY A 8 -19.181 -7.133 -8.481 1.00 0.00 C ATOM 117 C GLY A 8 -19.159 -5.766 -9.172 1.00 0.00 C ATOM 118 O GLY A 8 -18.957 -5.677 -10.368 1.00 0.00 O ATOM 0 H GLY A 8 -19.256 -6.605 -6.415 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.164 -7.509 -8.366 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -19.719 -7.853 -9.097 1.00 0.00 H new ATOM 122 N ILE A 9 -19.367 -4.722 -8.403 1.00 0.00 N ATOM 123 CA ILE A 9 -19.361 -3.369 -9.005 1.00 0.00 C ATOM 124 C ILE A 9 -17.994 -3.055 -9.590 1.00 0.00 C ATOM 125 O ILE A 9 -16.989 -3.498 -9.074 1.00 0.00 O ATOM 126 CB ILE A 9 -19.706 -2.333 -7.917 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.367 -1.121 -8.560 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.413 -1.856 -7.221 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.877 -1.351 -8.637 1.00 0.00 C ATOM 0 H ILE A 9 -19.538 -4.756 -7.398 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.100 -3.331 -9.805 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.377 -2.796 -7.193 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.153 -0.224 -7.978 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -19.961 -0.958 -9.558 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -18.662 -1.124 -6.453 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -17.912 -2.708 -6.761 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -17.751 -1.399 -7.957 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.354 -0.485 -9.097 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.080 -2.238 -9.237 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.275 -1.493 -7.632 1.00 0.00 H new ATOM 141 N ARG A 10 -17.985 -2.306 -10.664 1.00 0.00 N ATOM 142 CA ARG A 10 -16.694 -1.948 -11.304 1.00 0.00 C ATOM 143 C ARG A 10 -16.498 -0.437 -11.322 1.00 0.00 C ATOM 144 O ARG A 10 -17.052 0.251 -12.158 1.00 0.00 O ATOM 145 CB ARG A 10 -16.731 -2.460 -12.747 1.00 0.00 C ATOM 146 CG ARG A 10 -15.303 -2.525 -13.307 1.00 0.00 C ATOM 147 CD ARG A 10 -15.315 -3.306 -14.619 1.00 0.00 C ATOM 148 NE ARG A 10 -16.074 -2.530 -15.640 1.00 0.00 N ATOM 149 CZ ARG A 10 -15.749 -2.638 -16.899 1.00 0.00 C ATOM 150 NH1 ARG A 10 -15.464 -3.818 -17.378 1.00 0.00 N ATOM 151 NH2 ARG A 10 -15.720 -1.561 -17.637 1.00 0.00 N ATOM 0 H ARG A 10 -18.816 -1.930 -11.120 1.00 0.00 H new ATOM 0 HA ARG A 10 -15.873 -2.395 -10.743 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -17.191 -3.447 -12.782 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.344 -1.801 -13.362 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -14.918 -1.519 -13.472 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -14.639 -3.007 -12.589 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -14.295 -3.482 -14.962 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.775 -4.283 -14.471 1.00 0.00 H new ATOM 0 HE ARG A 10 -16.841 -1.920 -15.357 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.497 -4.637 -16.771 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.208 -3.922 -18.360 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -15.949 -0.656 -17.227 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -15.468 -1.625 -18.623 1.00 0.00 H new ATOM 178 N LYS A 12 -13.530 1.969 -11.684 1.00 0.00 N ATOM 179 CA LYS A 12 -12.093 2.248 -11.931 1.00 0.00 C ATOM 180 C LYS A 12 -11.553 3.365 -11.035 1.00 0.00 C ATOM 181 O LYS A 12 -10.367 3.427 -10.779 1.00 0.00 O ATOM 182 CB LYS A 12 -11.934 2.685 -13.394 1.00 0.00 C ATOM 183 CG LYS A 12 -12.539 1.619 -14.310 1.00 0.00 C ATOM 184 CD LYS A 12 -12.317 2.029 -15.767 1.00 0.00 C ATOM 185 CE LYS A 12 -13.125 1.106 -16.680 1.00 0.00 C ATOM 186 NZ LYS A 12 -12.761 -0.317 -16.435 1.00 0.00 N ATOM 0 HA LYS A 12 -11.531 1.340 -11.710 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.429 3.643 -13.555 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.880 2.828 -13.630 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.077 0.651 -14.117 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.605 1.510 -14.108 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.622 3.065 -15.916 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.258 1.970 -16.016 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.191 1.251 -16.503 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.938 1.361 -17.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.085 -0.901 -17.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.728 -0.400 -16.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.215 -0.645 -15.559 1.00 0.00 H new ATOM 200 N LYS A 13 -12.421 4.226 -10.571 1.00 0.00 N ATOM 201 CA LYS A 13 -11.941 5.334 -9.696 1.00 0.00 C ATOM 202 C LYS A 13 -12.018 4.948 -8.193 1.00 0.00 C ATOM 203 O LYS A 13 -12.946 4.276 -7.786 1.00 0.00 O ATOM 204 CB LYS A 13 -12.855 6.547 -9.931 1.00 0.00 C ATOM 205 CG LYS A 13 -12.527 7.166 -11.292 1.00 0.00 C ATOM 206 CD LYS A 13 -13.359 8.435 -11.479 1.00 0.00 C ATOM 207 CE LYS A 13 -13.579 8.673 -12.974 1.00 0.00 C ATOM 208 NZ LYS A 13 -12.273 8.789 -13.680 1.00 0.00 N ATOM 0 H LYS A 13 -13.424 4.211 -10.756 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.901 5.552 -9.941 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.901 6.241 -9.899 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.714 7.283 -9.139 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.464 7.401 -11.352 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.741 6.455 -12.090 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.317 8.335 -10.969 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.848 9.289 -11.033 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.157 7.852 -13.398 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.161 9.582 -13.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.424 9.196 -14.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.637 9.405 -13.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.844 7.846 -13.774 1.00 0.00 H new ATOM 222 N PRO A 14 -11.035 5.379 -7.383 1.00 0.00 N ATOM 223 CA PRO A 14 -11.036 5.058 -5.949 1.00 0.00 C ATOM 224 C PRO A 14 -12.255 5.651 -5.249 1.00 0.00 C ATOM 225 O PRO A 14 -13.089 4.933 -4.751 1.00 0.00 O ATOM 226 CB PRO A 14 -9.763 5.725 -5.389 1.00 0.00 C ATOM 227 CG PRO A 14 -9.111 6.529 -6.546 1.00 0.00 C ATOM 228 CD PRO A 14 -9.876 6.178 -7.830 1.00 0.00 C ATOM 0 HA PRO A 14 -11.064 3.980 -5.789 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.010 6.383 -4.556 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.072 4.973 -5.007 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.163 7.600 -6.348 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.056 6.274 -6.645 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.197 7.077 -8.356 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.250 5.612 -8.519 1.00 0.00 H new ATOM 236 N SER A 15 -12.325 6.959 -5.225 1.00 0.00 N ATOM 237 CA SER A 15 -13.480 7.629 -4.563 1.00 0.00 C ATOM 238 C SER A 15 -14.778 6.868 -4.809 1.00 0.00 C ATOM 239 O SER A 15 -15.592 6.718 -3.917 1.00 0.00 O ATOM 240 CB SER A 15 -13.619 9.039 -5.151 1.00 0.00 C ATOM 241 OG SER A 15 -13.344 8.867 -6.533 1.00 0.00 O ATOM 0 H SER A 15 -11.634 7.587 -5.634 1.00 0.00 H new ATOM 0 HA SER A 15 -13.299 7.661 -3.489 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.619 9.441 -4.991 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.918 9.734 -4.689 1.00 0.00 H new ATOM 0 HG SER A 15 -13.414 9.731 -6.990 1.00 0.00 H new ATOM 247 N MET A 16 -14.941 6.389 -6.010 1.00 0.00 N ATOM 248 CA MET A 16 -16.176 5.639 -6.327 1.00 0.00 C ATOM 249 C MET A 16 -16.174 4.283 -5.619 1.00 0.00 C ATOM 250 O MET A 16 -17.085 3.974 -4.876 1.00 0.00 O ATOM 251 CB MET A 16 -16.232 5.428 -7.844 1.00 0.00 C ATOM 252 CG MET A 16 -16.739 6.710 -8.508 1.00 0.00 C ATOM 253 SD MET A 16 -18.423 7.241 -8.110 1.00 0.00 S ATOM 254 CE MET A 16 -19.145 6.954 -9.746 1.00 0.00 C ATOM 0 H MET A 16 -14.276 6.486 -6.777 1.00 0.00 H new ATOM 0 HA MET A 16 -17.046 6.201 -5.987 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.243 5.173 -8.225 1.00 0.00 H new ATOM 0 HB3 MET A 16 -16.891 4.594 -8.084 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.059 7.519 -8.243 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.673 6.579 -9.588 1.00 0.00 H new ATOM 0 HE1 MET A 16 -20.202 7.221 -9.729 1.00 0.00 H new ATOM 0 HE2 MET A 16 -18.628 7.566 -10.485 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.041 5.902 -10.010 1.00 0.00 H new ATOM 264 N LEU A 17 -15.155 3.495 -5.858 1.00 0.00 N ATOM 265 CA LEU A 17 -15.103 2.165 -5.192 1.00 0.00 C ATOM 266 C LEU A 17 -14.956 2.384 -3.690 1.00 0.00 C ATOM 267 O LEU A 17 -15.773 1.934 -2.913 1.00 0.00 O ATOM 268 CB LEU A 17 -13.868 1.390 -5.738 1.00 0.00 C ATOM 269 CG LEU A 17 -13.920 -0.148 -5.406 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.243 -0.388 -3.935 1.00 0.00 C ATOM 271 CD2 LEU A 17 -14.977 -0.872 -6.256 1.00 0.00 C ATOM 0 H LEU A 17 -14.372 3.713 -6.474 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.009 1.593 -5.390 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -13.810 1.522 -6.818 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -12.959 1.818 -5.315 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.931 -0.546 -5.635 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.271 -1.460 -3.739 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.476 0.074 -3.314 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.213 0.050 -3.699 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -14.986 -1.932 -6.001 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -15.959 -0.443 -6.058 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -14.736 -0.755 -7.313 1.00 0.00 H new ATOM 283 N LYS A 18 -13.905 3.077 -3.319 1.00 0.00 N ATOM 284 CA LYS A 18 -13.660 3.356 -1.874 1.00 0.00 C ATOM 285 C LYS A 18 -14.974 3.560 -1.128 1.00 0.00 C ATOM 286 O LYS A 18 -15.184 3.012 -0.070 1.00 0.00 O ATOM 287 CB LYS A 18 -12.828 4.642 -1.764 1.00 0.00 C ATOM 288 CG LYS A 18 -11.396 4.359 -2.221 1.00 0.00 C ATOM 289 CD LYS A 18 -10.461 4.408 -1.009 1.00 0.00 C ATOM 290 CE LYS A 18 -9.030 4.122 -1.470 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.866 2.678 -1.797 1.00 0.00 N ATOM 0 H LYS A 18 -13.208 3.460 -3.957 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.136 2.508 -1.433 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.269 5.428 -2.378 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.829 5.002 -0.735 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.341 3.381 -2.699 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.087 5.094 -2.964 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.514 5.387 -0.532 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.770 3.674 -0.265 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.796 4.728 -2.345 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.326 4.406 -0.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.857 2.464 -1.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.245 2.101 -1.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.382 2.460 -2.673 1.00 0.00 H new ATOM 305 N LYS A 19 -15.836 4.356 -1.688 1.00 0.00 N ATOM 306 CA LYS A 19 -17.124 4.591 -1.017 1.00 0.00 C ATOM 307 C LYS A 19 -17.988 3.335 -1.090 1.00 0.00 C ATOM 308 O LYS A 19 -18.626 2.950 -0.125 1.00 0.00 O ATOM 309 CB LYS A 19 -17.849 5.736 -1.741 1.00 0.00 C ATOM 310 CG LYS A 19 -19.108 6.109 -0.955 1.00 0.00 C ATOM 311 CD LYS A 19 -19.812 7.272 -1.659 1.00 0.00 C ATOM 312 CE LYS A 19 -19.273 8.594 -1.108 1.00 0.00 C ATOM 313 NZ LYS A 19 -20.014 8.988 0.125 1.00 0.00 N ATOM 0 H LYS A 19 -15.701 4.846 -2.572 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.950 4.846 0.028 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.191 6.601 -1.830 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.114 5.432 -2.754 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -19.777 5.251 -0.887 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.845 6.390 0.065 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -19.644 7.217 -2.735 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -20.889 7.210 -1.501 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.211 8.495 -0.885 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -19.369 9.375 -1.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.635 9.887 0.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -21.023 9.102 -0.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.901 8.250 0.849 1.00 0.00 H new ATOM 327 N HIS A 20 -17.968 2.702 -2.235 1.00 0.00 N ATOM 328 CA HIS A 20 -18.776 1.474 -2.402 1.00 0.00 C ATOM 329 C HIS A 20 -18.391 0.423 -1.376 1.00 0.00 C ATOM 330 O HIS A 20 -19.237 -0.126 -0.700 1.00 0.00 O ATOM 331 CB HIS A 20 -18.510 0.890 -3.798 1.00 0.00 C ATOM 332 CG HIS A 20 -19.280 -0.408 -3.940 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.303 -0.592 -4.681 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.075 -1.605 -3.292 1.00 0.00 C ATOM 335 CE1 HIS A 20 -20.750 -1.782 -4.547 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.021 -2.454 -3.687 1.00 0.00 N ATOM 0 H HIS A 20 -17.428 2.986 -3.052 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.826 1.736 -2.272 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -18.818 1.598 -4.568 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.443 0.713 -3.936 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -20.708 0.114 -5.296 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.285 -1.818 -2.587 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.608 -2.179 -5.069 1.00 0.00 H new ATOM 344 N ILE A 21 -17.116 0.156 -1.274 1.00 0.00 N ATOM 345 CA ILE A 21 -16.681 -0.864 -0.290 1.00 0.00 C ATOM 346 C ILE A 21 -17.021 -0.438 1.134 1.00 0.00 C ATOM 347 O ILE A 21 -17.234 -1.268 1.996 1.00 0.00 O ATOM 348 CB ILE A 21 -15.164 -1.094 -0.422 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.836 -2.532 -0.029 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.409 -0.158 0.536 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.978 -3.447 -1.250 1.00 0.00 C ATOM 0 H ILE A 21 -16.373 0.593 -1.820 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.213 -1.792 -0.499 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.866 -0.898 -1.452 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.821 -2.589 0.364 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.505 -2.863 0.765 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.336 -0.325 0.438 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.639 0.878 0.288 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.716 -0.363 1.562 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.743 -4.473 -0.965 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.001 -3.399 -1.623 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.291 -3.121 -2.031 1.00 0.00 H new ATOM 363 N ARG A 22 -17.077 0.848 1.360 1.00 0.00 N ATOM 364 CA ARG A 22 -17.403 1.325 2.726 1.00 0.00 C ATOM 365 C ARG A 22 -18.879 1.120 3.031 1.00 0.00 C ATOM 366 O ARG A 22 -19.272 1.108 4.169 1.00 0.00 O ATOM 367 CB ARG A 22 -17.082 2.824 2.814 1.00 0.00 C ATOM 368 CG ARG A 22 -15.579 3.005 3.041 1.00 0.00 C ATOM 369 CD ARG A 22 -15.261 4.501 3.115 1.00 0.00 C ATOM 370 NE ARG A 22 -15.641 5.010 4.463 1.00 0.00 N ATOM 371 CZ ARG A 22 -15.925 6.275 4.614 1.00 0.00 C ATOM 372 NH1 ARG A 22 -15.505 7.126 3.718 1.00 0.00 N ATOM 373 NH2 ARG A 22 -16.617 6.646 5.656 1.00 0.00 N ATOM 0 H ARG A 22 -16.913 1.576 0.665 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.814 0.759 3.448 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.386 3.328 1.897 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.643 3.281 3.630 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.276 2.510 3.963 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.017 2.541 2.230 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.200 4.670 2.934 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.806 5.041 2.341 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.679 4.375 5.261 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.965 6.798 2.917 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.717 8.119 3.819 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -16.927 5.952 6.336 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.848 7.630 5.790 1.00 0.00 H new ATOM 387 N THR A 23 -19.675 0.963 2.016 1.00 0.00 N ATOM 388 CA THR A 23 -21.121 0.760 2.281 1.00 0.00 C ATOM 389 C THR A 23 -21.394 -0.658 2.791 1.00 0.00 C ATOM 390 O THR A 23 -22.473 -0.946 3.268 1.00 0.00 O ATOM 391 CB THR A 23 -21.902 0.985 0.980 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.522 2.271 0.533 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.416 1.104 1.255 1.00 0.00 C ATOM 0 H THR A 23 -19.396 0.966 1.035 1.00 0.00 H new ATOM 0 HA THR A 23 -21.438 1.469 3.046 1.00 0.00 H new ATOM 0 HB THR A 23 -21.704 0.166 0.288 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.989 2.478 -0.304 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.945 1.263 0.315 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.774 0.187 1.722 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.600 1.946 1.922 1.00 0.00 H new ATOM 401 N HIS A 24 -20.413 -1.520 2.681 1.00 0.00 N ATOM 402 CA HIS A 24 -20.620 -2.917 3.162 1.00 0.00 C ATOM 403 C HIS A 24 -20.326 -3.015 4.653 1.00 0.00 C ATOM 404 O HIS A 24 -20.305 -4.094 5.212 1.00 0.00 O ATOM 405 CB HIS A 24 -19.647 -3.855 2.426 1.00 0.00 C ATOM 406 CG HIS A 24 -20.197 -4.200 1.042 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.290 -4.829 0.804 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.661 -3.929 -0.201 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.467 -4.965 -0.460 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.481 -4.419 -1.118 1.00 0.00 N ATOM 0 H HIS A 24 -19.494 -1.320 2.286 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.655 -3.199 2.970 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.672 -3.378 2.330 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.500 -4.767 3.005 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.930 -5.173 1.520 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.734 -3.408 -0.392 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.312 -5.461 -0.915 1.00 0.00 H new ATOM 418 N THR A 25 -20.102 -1.886 5.273 1.00 0.00 N ATOM 419 CA THR A 25 -19.807 -1.902 6.721 1.00 0.00 C ATOM 420 C THR A 25 -21.075 -1.666 7.522 1.00 0.00 C ATOM 421 O THR A 25 -21.888 -2.553 7.689 1.00 0.00 O ATOM 422 CB THR A 25 -18.826 -0.763 7.007 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.338 0.347 6.322 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.464 -1.033 6.350 1.00 0.00 C ATOM 0 H THR A 25 -20.112 -0.964 4.837 1.00 0.00 H new ATOM 0 HA THR A 25 -19.389 -2.869 7.003 1.00 0.00 H new ATOM 0 HB THR A 25 -18.709 -0.638 8.083 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.935 0.396 5.430 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.785 -0.209 6.568 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.048 -1.960 6.744 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.592 -1.122 5.271 1.00 0.00 H new ATOM 432 N ASP A 26 -21.216 -0.470 8.001 1.00 0.00 N ATOM 433 CA ASP A 26 -22.414 -0.133 8.795 1.00 0.00 C ATOM 434 C ASP A 26 -22.641 1.361 8.753 1.00 0.00 C ATOM 435 O ASP A 26 -23.167 1.949 9.677 1.00 0.00 O ATOM 436 CB ASP A 26 -22.180 -0.568 10.248 1.00 0.00 C ATOM 437 CG ASP A 26 -21.912 -2.074 10.288 1.00 0.00 C ATOM 438 OD1 ASP A 26 -20.749 -2.421 10.171 1.00 0.00 O ATOM 439 OD2 ASP A 26 -22.887 -2.793 10.433 1.00 0.00 O ATOM 0 H ASP A 26 -20.549 0.291 7.875 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.286 -0.644 8.387 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.334 -0.025 10.671 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -23.051 -0.326 10.857 1.00 0.00 H new ATOM 444 N VAL A 27 -22.232 1.942 7.667 1.00 0.00 N ATOM 445 CA VAL A 27 -22.395 3.404 7.503 1.00 0.00 C ATOM 446 C VAL A 27 -23.665 3.738 6.707 1.00 0.00 C ATOM 447 O VAL A 27 -23.647 4.539 5.796 1.00 0.00 O ATOM 448 CB VAL A 27 -21.150 3.917 6.762 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.976 3.128 5.465 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.305 5.408 6.446 1.00 0.00 C ATOM 0 H VAL A 27 -21.790 1.464 6.882 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.497 3.882 8.477 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.272 3.781 7.393 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.094 3.488 4.936 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.853 2.070 5.696 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.856 3.262 4.837 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.418 5.763 5.921 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.183 5.557 5.817 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.424 5.966 7.375 1.00 0.00 H new ATOM 460 N ARG A 28 -24.740 3.096 7.078 1.00 0.00 N ATOM 461 CA ARG A 28 -26.041 3.328 6.391 1.00 0.00 C ATOM 462 C ARG A 28 -27.066 3.917 7.394 1.00 0.00 C ATOM 463 O ARG A 28 -27.817 3.180 8.000 1.00 0.00 O ATOM 464 CB ARG A 28 -26.570 1.964 5.923 1.00 0.00 C ATOM 465 CG ARG A 28 -25.763 1.486 4.717 1.00 0.00 C ATOM 466 CD ARG A 28 -25.438 0.002 4.893 1.00 0.00 C ATOM 467 NE ARG A 28 -24.879 -0.527 3.616 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.310 -1.668 3.154 1.00 0.00 C ATOM 469 NH1 ARG A 28 -24.717 -2.767 3.533 1.00 0.00 N ATOM 470 NH2 ARG A 28 -26.321 -1.673 2.328 1.00 0.00 N ATOM 0 H ARG A 28 -24.771 2.414 7.836 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.904 4.017 5.557 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.498 1.238 6.732 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.625 2.043 5.659 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.330 1.641 3.799 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.844 2.065 4.626 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.721 -0.133 5.703 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.337 -0.550 5.168 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.167 -0.002 3.109 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -23.930 -2.725 4.180 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.041 -3.668 3.182 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -26.760 -0.794 2.054 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -26.672 -2.556 1.956 1.00 0.00 H new ATOM 484 N PRO A 29 -27.073 5.237 7.562 1.00 0.00 N ATOM 485 CA PRO A 29 -28.010 5.883 8.495 1.00 0.00 C ATOM 486 C PRO A 29 -29.476 5.689 8.100 1.00 0.00 C ATOM 487 O PRO A 29 -30.337 5.632 8.953 1.00 0.00 O ATOM 488 CB PRO A 29 -27.653 7.383 8.440 1.00 0.00 C ATOM 489 CG PRO A 29 -26.430 7.535 7.493 1.00 0.00 C ATOM 490 CD PRO A 29 -26.159 6.160 6.868 1.00 0.00 C ATOM 0 HA PRO A 29 -27.914 5.447 9.489 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.498 7.965 8.072 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.416 7.758 9.436 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.634 8.275 6.719 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.558 7.884 8.046 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.349 6.170 5.795 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.119 5.863 7.005 1.00 0.00 H new ATOM 498 N TYR A 30 -29.739 5.598 6.823 1.00 0.00 N ATOM 499 CA TYR A 30 -31.154 5.409 6.389 1.00 0.00 C ATOM 500 C TYR A 30 -31.683 4.049 6.852 1.00 0.00 C ATOM 501 O TYR A 30 -31.825 3.135 6.065 1.00 0.00 O ATOM 502 CB TYR A 30 -31.207 5.472 4.852 1.00 0.00 C ATOM 503 CG TYR A 30 -30.843 6.886 4.386 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.666 7.953 4.682 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.688 7.112 3.664 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.339 9.227 4.261 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.362 8.386 3.245 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.185 9.453 3.539 1.00 0.00 C ATOM 509 OH TYR A 30 -29.858 10.726 3.120 1.00 0.00 O ATOM 0 H TYR A 30 -29.049 5.645 6.073 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.771 6.192 6.829 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.515 4.747 4.424 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.204 5.207 4.501 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.572 7.791 5.247 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -29.035 6.286 3.425 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.992 10.054 4.499 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.455 8.549 2.682 1.00 0.00 H new ATOM 0 HH TYR A 30 -29.012 10.701 2.626 1.00 0.00 H new ATOM 519 N HIS A 31 -31.970 3.947 8.127 1.00 0.00 N ATOM 520 CA HIS A 31 -32.491 2.661 8.671 1.00 0.00 C ATOM 521 C HIS A 31 -34.012 2.615 8.605 1.00 0.00 C ATOM 522 O HIS A 31 -34.674 3.591 8.899 1.00 0.00 O ATOM 523 CB HIS A 31 -32.081 2.562 10.152 1.00 0.00 C ATOM 524 CG HIS A 31 -30.655 2.018 10.267 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.359 0.829 10.536 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.446 2.671 10.123 1.00 0.00 C ATOM 527 CE1 HIS A 31 -29.099 0.665 10.576 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.434 1.789 10.323 1.00 0.00 N ATOM 0 H HIS A 31 -31.865 4.698 8.810 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.083 1.841 8.080 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.143 3.544 10.621 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.772 1.909 10.686 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.325 3.718 9.888 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.622 -0.280 10.791 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.427 1.947 10.288 1.00 0.00 H new ATOM 536 N CYS A 32 -34.548 1.484 8.223 1.00 0.00 N ATOM 537 CA CYS A 32 -36.020 1.386 8.146 1.00 0.00 C ATOM 538 C CYS A 32 -36.628 1.572 9.533 1.00 0.00 C ATOM 539 O CYS A 32 -36.097 1.087 10.513 1.00 0.00 O ATOM 540 CB CYS A 32 -36.408 -0.013 7.635 1.00 0.00 C ATOM 541 SG CYS A 32 -38.100 -0.554 8.002 1.00 0.00 S ATOM 0 H CYS A 32 -34.033 0.642 7.967 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.391 2.158 7.472 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.267 -0.035 6.554 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.715 -0.739 8.061 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.582 -1.195 6.979 1.00 0.00 H new ATOM 546 N THR A 33 -37.725 2.273 9.599 1.00 0.00 N ATOM 547 CA THR A 33 -38.366 2.490 10.920 1.00 0.00 C ATOM 548 C THR A 33 -38.862 1.169 11.501 1.00 0.00 C ATOM 549 O THR A 33 -39.018 1.032 12.699 1.00 0.00 O ATOM 550 CB THR A 33 -39.563 3.425 10.730 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.009 4.670 10.352 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.259 3.700 12.069 1.00 0.00 C ATOM 0 H THR A 33 -38.199 2.700 8.803 1.00 0.00 H new ATOM 0 HA THR A 33 -37.637 2.923 11.604 1.00 0.00 H new ATOM 0 HB THR A 33 -40.264 2.988 10.019 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.729 5.320 10.212 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.106 4.367 11.908 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.612 2.761 12.495 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.554 4.168 12.756 1.00 0.00 H new ATOM 560 N TYR A 34 -39.097 0.222 10.633 1.00 0.00 N ATOM 561 CA TYR A 34 -39.584 -1.103 11.098 1.00 0.00 C ATOM 562 C TYR A 34 -38.436 -2.114 11.184 1.00 0.00 C ATOM 563 O TYR A 34 -37.970 -2.435 12.259 1.00 0.00 O ATOM 564 CB TYR A 34 -40.625 -1.620 10.087 1.00 0.00 C ATOM 565 CG TYR A 34 -41.682 -0.537 9.833 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.381 0.579 9.076 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.955 -0.667 10.351 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.336 1.546 8.841 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.911 0.302 10.114 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.608 1.415 9.358 1.00 0.00 C ATOM 571 OH TYR A 34 -44.563 2.384 9.122 1.00 0.00 O ATOM 0 H TYR A 34 -38.972 0.311 9.625 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.020 -0.990 12.091 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.135 -1.890 9.152 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.100 -2.523 10.470 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.389 0.695 8.665 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.206 -1.533 10.946 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.086 2.413 8.247 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.903 0.187 10.524 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.402 2.130 9.560 1.00 0.00 H new ATOM 581 N CYS A 35 -38.001 -2.597 10.047 1.00 0.00 N ATOM 582 CA CYS A 35 -36.889 -3.583 10.048 1.00 0.00 C ATOM 583 C CYS A 35 -35.620 -2.989 10.627 1.00 0.00 C ATOM 584 O CYS A 35 -35.649 -1.995 11.324 1.00 0.00 O ATOM 585 CB CYS A 35 -36.580 -3.984 8.598 1.00 0.00 C ATOM 586 SG CYS A 35 -37.958 -4.320 7.497 1.00 0.00 S ATOM 0 H CYS A 35 -38.367 -2.351 9.127 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.200 -4.435 10.652 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.985 -3.187 8.152 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.952 -4.874 8.626 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.788 -3.320 7.524 1.00 0.00 H new ATOM 591 N ASN A 36 -34.525 -3.629 10.313 1.00 0.00 N ATOM 592 CA ASN A 36 -33.210 -3.160 10.807 1.00 0.00 C ATOM 593 C ASN A 36 -32.297 -2.879 9.623 1.00 0.00 C ATOM 594 O ASN A 36 -31.209 -2.360 9.775 1.00 0.00 O ATOM 595 CB ASN A 36 -32.587 -4.274 11.663 1.00 0.00 C ATOM 596 CG ASN A 36 -31.073 -4.062 11.749 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.317 -4.569 10.944 1.00 0.00 O ATOM 598 ND2 ASN A 36 -30.592 -3.318 12.708 1.00 0.00 N ATOM 0 H ASN A 36 -34.492 -4.465 9.729 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.335 -2.251 11.396 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.024 -4.268 12.662 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.805 -5.249 11.226 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -29.586 -3.165 12.779 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -31.222 -2.890 13.386 1.00 0.00 H new ATOM 605 N PHE A 37 -32.769 -3.223 8.450 1.00 0.00 N ATOM 606 CA PHE A 37 -31.954 -2.990 7.241 1.00 0.00 C ATOM 607 C PHE A 37 -31.823 -1.503 6.977 1.00 0.00 C ATOM 608 O PHE A 37 -32.696 -0.733 7.327 1.00 0.00 O ATOM 609 CB PHE A 37 -32.657 -3.652 6.050 1.00 0.00 C ATOM 610 CG PHE A 37 -31.609 -4.074 5.019 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.668 -5.041 5.329 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.586 -3.492 3.767 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.720 -5.417 4.398 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.637 -3.870 2.837 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.705 -4.831 3.154 1.00 0.00 C ATOM 0 H PHE A 37 -33.680 -3.652 8.288 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.959 -3.411 7.383 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.226 -4.520 6.384 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.368 -2.959 5.601 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.675 -5.504 6.305 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -32.315 -2.736 3.513 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.989 -6.172 4.647 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.627 -3.410 1.860 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.963 -5.125 2.427 1.00 0.00 H new ATOM 625 N SER A 38 -30.736 -1.123 6.367 1.00 0.00 N ATOM 626 CA SER A 38 -30.540 0.313 6.079 1.00 0.00 C ATOM 627 C SER A 38 -29.839 0.516 4.750 1.00 0.00 C ATOM 628 O SER A 38 -29.368 -0.423 4.140 1.00 0.00 O ATOM 629 CB SER A 38 -29.670 0.900 7.189 1.00 0.00 C ATOM 630 OG SER A 38 -29.743 2.301 6.981 1.00 0.00 O ATOM 0 H SER A 38 -29.985 -1.742 6.060 1.00 0.00 H new ATOM 0 HA SER A 38 -31.512 0.803 6.030 1.00 0.00 H new ATOM 0 HB2 SER A 38 -30.042 0.624 8.176 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.643 0.540 7.123 1.00 0.00 H new ATOM 0 HG SER A 38 -29.015 2.742 7.467 1.00 0.00 H new ATOM 636 N PHE A 39 -29.788 1.750 4.329 1.00 0.00 N ATOM 637 CA PHE A 39 -29.132 2.068 3.048 1.00 0.00 C ATOM 638 C PHE A 39 -28.233 3.290 3.200 1.00 0.00 C ATOM 639 O PHE A 39 -28.318 4.008 4.176 1.00 0.00 O ATOM 640 CB PHE A 39 -30.242 2.373 2.044 1.00 0.00 C ATOM 641 CG PHE A 39 -31.368 1.353 2.244 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.313 1.541 3.238 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.439 0.219 1.456 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.310 0.608 3.441 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.439 -0.713 1.661 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.373 -0.516 2.653 1.00 0.00 C ATOM 0 H PHE A 39 -30.178 2.551 4.827 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.514 1.234 2.717 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.617 3.386 2.190 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.858 2.319 1.025 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.270 2.424 3.859 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.709 0.061 0.676 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -34.042 0.762 4.220 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.488 -1.597 1.042 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.155 -1.244 2.812 1.00 0.00 H new ATOM 656 N LYS A 40 -27.380 3.498 2.244 1.00 0.00 N ATOM 657 CA LYS A 40 -26.472 4.668 2.323 1.00 0.00 C ATOM 658 C LYS A 40 -27.128 5.884 1.687 1.00 0.00 C ATOM 659 O LYS A 40 -26.786 7.008 1.999 1.00 0.00 O ATOM 660 CB LYS A 40 -25.184 4.317 1.548 1.00 0.00 C ATOM 661 CG LYS A 40 -24.183 5.495 1.578 1.00 0.00 C ATOM 662 CD LYS A 40 -23.669 5.706 3.005 1.00 0.00 C ATOM 663 CE LYS A 40 -22.369 6.514 2.953 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.190 5.605 2.904 1.00 0.00 N ATOM 0 H LYS A 40 -27.272 2.913 1.416 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.248 4.900 3.364 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.722 3.431 1.984 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.432 4.071 0.515 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.348 5.291 0.908 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.666 6.403 1.218 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.416 6.232 3.600 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.496 4.745 3.489 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.372 7.162 2.077 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.301 7.161 3.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.617 5.733 3.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.514 4.618 2.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -20.614 5.828 2.067 1.00 0.00 H new ATOM 678 N THR A 41 -28.069 5.629 0.814 1.00 0.00 N ATOM 679 CA THR A 41 -28.773 6.745 0.134 1.00 0.00 C ATOM 680 C THR A 41 -30.264 6.714 0.415 1.00 0.00 C ATOM 681 O THR A 41 -30.816 5.691 0.770 1.00 0.00 O ATOM 682 CB THR A 41 -28.557 6.587 -1.371 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.469 5.582 -1.773 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.171 5.990 -1.662 1.00 0.00 C ATOM 0 H THR A 41 -28.377 4.694 0.546 1.00 0.00 H new ATOM 0 HA THR A 41 -28.377 7.691 0.503 1.00 0.00 H new ATOM 0 HB THR A 41 -28.670 7.551 -1.866 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.384 5.430 -2.737 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.038 5.886 -2.739 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.400 6.649 -1.263 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.090 5.011 -1.190 1.00 0.00 H new ATOM 692 N LYS A 42 -30.892 7.843 0.248 1.00 0.00 N ATOM 693 CA LYS A 42 -32.342 7.914 0.494 1.00 0.00 C ATOM 694 C LYS A 42 -33.108 7.257 -0.646 1.00 0.00 C ATOM 695 O LYS A 42 -34.281 6.964 -0.525 1.00 0.00 O ATOM 696 CB LYS A 42 -32.745 9.393 0.582 1.00 0.00 C ATOM 697 CG LYS A 42 -34.239 9.491 0.899 1.00 0.00 C ATOM 698 CD LYS A 42 -34.988 9.954 -0.353 1.00 0.00 C ATOM 699 CE LYS A 42 -36.481 10.057 -0.037 1.00 0.00 C ATOM 700 NZ LYS A 42 -37.239 10.506 -1.238 1.00 0.00 N ATOM 0 H LYS A 42 -30.456 8.716 -0.049 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.579 7.392 1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -32.164 9.895 1.355 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.527 9.898 -0.359 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.618 8.523 1.227 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.405 10.192 1.717 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.606 10.920 -0.683 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -34.825 9.251 -1.170 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.856 9.089 0.296 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.638 10.759 0.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -38.251 10.571 -1.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -36.892 11.439 -1.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -37.104 9.822 -2.010 1.00 0.00 H new ATOM 714 N GLY A 43 -32.427 7.038 -1.740 1.00 0.00 N ATOM 715 CA GLY A 43 -33.102 6.399 -2.904 1.00 0.00 C ATOM 716 C GLY A 43 -33.536 4.976 -2.546 1.00 0.00 C ATOM 717 O GLY A 43 -34.713 4.693 -2.432 1.00 0.00 O ATOM 0 H GLY A 43 -31.443 7.271 -1.876 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.970 6.989 -3.199 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.426 6.377 -3.759 1.00 0.00 H new ATOM 721 N ASN A 44 -32.576 4.109 -2.378 1.00 0.00 N ATOM 722 CA ASN A 44 -32.913 2.710 -2.031 1.00 0.00 C ATOM 723 C ASN A 44 -33.889 2.661 -0.858 1.00 0.00 C ATOM 724 O ASN A 44 -34.719 1.779 -0.777 1.00 0.00 O ATOM 725 CB ASN A 44 -31.622 1.983 -1.633 1.00 0.00 C ATOM 726 CG ASN A 44 -30.870 1.554 -2.895 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.263 0.632 -3.581 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.786 2.194 -3.235 1.00 0.00 N ATOM 0 H ASN A 44 -31.580 4.312 -2.466 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.380 2.233 -2.893 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.995 2.638 -1.028 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.856 1.111 -1.022 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.273 1.919 -4.073 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.451 2.969 -2.663 1.00 0.00 H new ATOM 735 N LEU A 45 -33.770 3.609 0.032 1.00 0.00 N ATOM 736 CA LEU A 45 -34.686 3.627 1.202 1.00 0.00 C ATOM 737 C LEU A 45 -36.130 3.757 0.730 1.00 0.00 C ATOM 738 O LEU A 45 -37.004 3.041 1.180 1.00 0.00 O ATOM 739 CB LEU A 45 -34.307 4.842 2.087 1.00 0.00 C ATOM 740 CG LEU A 45 -35.281 4.994 3.293 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.643 5.587 2.838 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.495 3.625 3.970 1.00 0.00 C ATOM 0 H LEU A 45 -33.085 4.364 -0.001 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.593 2.701 1.770 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.288 4.723 2.454 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.325 5.751 1.486 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.835 5.683 4.010 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.304 5.683 3.699 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.482 6.569 2.393 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.100 4.926 2.102 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.177 3.738 4.813 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.920 2.926 3.250 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.539 3.242 4.326 1.00 0.00 H new ATOM 754 N THR A 46 -36.353 4.670 -0.177 1.00 0.00 N ATOM 755 CA THR A 46 -37.729 4.863 -0.693 1.00 0.00 C ATOM 756 C THR A 46 -38.241 3.581 -1.342 1.00 0.00 C ATOM 757 O THR A 46 -39.408 3.260 -1.251 1.00 0.00 O ATOM 758 CB THR A 46 -37.699 5.974 -1.746 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.306 7.141 -1.050 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.114 6.285 -2.254 1.00 0.00 C ATOM 0 H THR A 46 -35.644 5.284 -0.578 1.00 0.00 H new ATOM 0 HA THR A 46 -38.390 5.127 0.133 1.00 0.00 H new ATOM 0 HB THR A 46 -37.053 5.680 -2.573 1.00 0.00 H new ATOM 0 HG1 THR A 46 -36.338 7.121 -0.898 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.066 7.077 -3.001 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.545 5.389 -2.702 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.737 6.609 -1.420 1.00 0.00 H new ATOM 768 N LYS A 47 -37.352 2.872 -1.986 1.00 0.00 N ATOM 769 CA LYS A 47 -37.770 1.609 -2.647 1.00 0.00 C ATOM 770 C LYS A 47 -38.233 0.592 -1.608 1.00 0.00 C ATOM 771 O LYS A 47 -39.199 -0.114 -1.816 1.00 0.00 O ATOM 772 CB LYS A 47 -36.557 1.038 -3.413 1.00 0.00 C ATOM 773 CG LYS A 47 -36.900 -0.345 -3.995 1.00 0.00 C ATOM 774 CD LYS A 47 -38.184 -0.250 -4.822 1.00 0.00 C ATOM 775 CE LYS A 47 -38.216 -1.398 -5.835 1.00 0.00 C ATOM 776 NZ LYS A 47 -37.042 -1.319 -6.751 1.00 0.00 N ATOM 0 H LYS A 47 -36.365 3.112 -2.081 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.596 1.810 -3.329 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -36.271 1.718 -4.216 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.700 0.957 -2.744 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.080 -0.702 -4.618 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.027 -1.068 -3.190 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -39.056 -0.300 -4.170 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -38.228 0.709 -5.339 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -38.212 -2.354 -5.311 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -39.139 -1.355 -6.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -37.302 -1.702 -7.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.749 -0.327 -6.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -36.256 -1.873 -6.356 1.00 0.00 H new ATOM 790 N HIS A 48 -37.535 0.535 -0.504 1.00 0.00 N ATOM 791 CA HIS A 48 -37.927 -0.432 0.552 1.00 0.00 C ATOM 792 C HIS A 48 -39.303 -0.085 1.109 1.00 0.00 C ATOM 793 O HIS A 48 -40.052 -0.955 1.510 1.00 0.00 O ATOM 794 CB HIS A 48 -36.898 -0.365 1.691 1.00 0.00 C ATOM 795 CG HIS A 48 -37.356 -1.272 2.834 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.468 -2.543 2.758 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.737 -0.950 4.133 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.874 -3.037 3.865 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.059 -2.092 4.756 1.00 0.00 N ATOM 0 H HIS A 48 -36.720 1.111 -0.293 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.961 -1.433 0.123 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.918 -0.679 1.331 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.794 0.661 2.044 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.261 -3.091 1.923 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.768 0.041 4.562 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.042 -4.089 4.043 1.00 0.00 H new ATOM 807 N MET A 49 -39.611 1.184 1.125 1.00 0.00 N ATOM 808 CA MET A 49 -40.933 1.606 1.651 1.00 0.00 C ATOM 809 C MET A 49 -41.982 1.597 0.543 1.00 0.00 C ATOM 810 O MET A 49 -43.166 1.519 0.805 1.00 0.00 O ATOM 811 CB MET A 49 -40.802 3.035 2.196 1.00 0.00 C ATOM 812 CG MET A 49 -39.806 3.040 3.357 1.00 0.00 C ATOM 813 SD MET A 49 -40.322 2.245 4.898 1.00 0.00 S ATOM 814 CE MET A 49 -39.308 3.242 6.016 1.00 0.00 C ATOM 0 H MET A 49 -39.007 1.939 0.799 1.00 0.00 H new ATOM 0 HA MET A 49 -41.244 0.915 2.434 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.464 3.708 1.408 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.773 3.399 2.532 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.890 2.555 3.018 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.554 4.077 3.580 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.472 2.917 7.043 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.256 3.119 5.760 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.585 4.292 5.920 1.00 0.00 H new ATOM 824 N LYS A 50 -41.524 1.676 -0.676 1.00 0.00 N ATOM 825 CA LYS A 50 -42.474 1.674 -1.816 1.00 0.00 C ATOM 826 C LYS A 50 -43.220 0.346 -1.900 1.00 0.00 C ATOM 827 O LYS A 50 -44.434 0.312 -1.911 1.00 0.00 O ATOM 828 CB LYS A 50 -41.673 1.872 -3.110 1.00 0.00 C ATOM 829 CG LYS A 50 -42.637 2.137 -4.267 1.00 0.00 C ATOM 830 CD LYS A 50 -41.847 2.167 -5.578 1.00 0.00 C ATOM 831 CE LYS A 50 -42.756 2.667 -6.702 1.00 0.00 C ATOM 832 NZ LYS A 50 -42.001 2.739 -7.985 1.00 0.00 N ATOM 0 H LYS A 50 -40.538 1.741 -0.928 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.201 2.474 -1.676 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.982 2.708 -2.999 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.072 0.987 -3.318 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.401 1.361 -4.306 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.153 3.085 -4.117 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -40.979 2.819 -5.479 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.472 1.171 -5.813 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -43.610 1.999 -6.812 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -43.151 3.651 -6.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -42.630 3.080 -8.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.200 3.394 -7.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.645 1.793 -8.232 1.00 0.00 H new ATOM 846 N SER A 51 -42.476 -0.726 -1.957 1.00 0.00 N ATOM 847 CA SER A 51 -43.124 -2.059 -2.039 1.00 0.00 C ATOM 848 C SER A 51 -44.237 -2.186 -1.004 1.00 0.00 C ATOM 849 O SER A 51 -44.427 -1.309 -0.184 1.00 0.00 O ATOM 850 CB SER A 51 -42.061 -3.131 -1.756 1.00 0.00 C ATOM 851 OG SER A 51 -42.811 -4.321 -1.568 1.00 0.00 O ATOM 0 H SER A 51 -41.456 -0.733 -1.950 1.00 0.00 H new ATOM 0 HA SER A 51 -43.555 -2.185 -3.032 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.361 -3.228 -2.586 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.474 -2.886 -0.871 1.00 0.00 H new ATOM 0 HG SER A 51 -42.202 -5.066 -1.382 1.00 0.00 H new ATOM 857 N LYS A 52 -44.950 -3.278 -1.058 1.00 0.00 N ATOM 858 CA LYS A 52 -46.053 -3.475 -0.082 1.00 0.00 C ATOM 859 C LYS A 52 -45.501 -3.817 1.300 1.00 0.00 C ATOM 860 O LYS A 52 -46.178 -4.421 2.108 1.00 0.00 O ATOM 861 CB LYS A 52 -46.932 -4.638 -0.568 1.00 0.00 C ATOM 862 CG LYS A 52 -46.056 -5.872 -0.810 1.00 0.00 C ATOM 863 CD LYS A 52 -46.947 -7.042 -1.236 1.00 0.00 C ATOM 864 CE LYS A 52 -46.138 -8.340 -1.172 1.00 0.00 C ATOM 865 NZ LYS A 52 -46.699 -9.351 -2.111 1.00 0.00 N ATOM 0 H LYS A 52 -44.817 -4.034 -1.730 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.631 -2.554 -0.008 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.699 -4.863 0.173 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.448 -4.359 -1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -45.316 -5.662 -1.582 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -45.507 -6.128 0.097 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -47.817 -7.109 -0.583 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -47.320 -6.881 -2.248 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -45.097 -8.139 -1.424 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -46.150 -8.733 -0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -46.139 -10.225 -2.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -47.686 -9.555 -1.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -46.665 -8.980 -3.082 1.00 0.00 H new ATOM 879 N ALA A 53 -44.281 -3.423 1.544 1.00 0.00 N ATOM 880 CA ALA A 53 -43.672 -3.718 2.865 1.00 0.00 C ATOM 881 C ALA A 53 -44.511 -3.128 3.991 1.00 0.00 C ATOM 882 O ALA A 53 -45.603 -3.587 4.263 1.00 0.00 O ATOM 883 CB ALA A 53 -42.275 -3.081 2.906 1.00 0.00 C ATOM 0 H ALA A 53 -43.686 -2.914 0.890 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.616 -4.798 2.999 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.810 -3.286 3.870 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.660 -3.500 2.110 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.362 -2.003 2.768 1.00 0.00 H new ATOM 889 N HIS A 54 -43.984 -2.119 4.629 1.00 0.00 N ATOM 890 CA HIS A 54 -44.732 -1.487 5.737 1.00 0.00 C ATOM 891 C HIS A 54 -44.454 0.010 5.804 1.00 0.00 C ATOM 892 O HIS A 54 -43.576 0.451 6.520 1.00 0.00 O ATOM 893 CB HIS A 54 -44.278 -2.134 7.045 1.00 0.00 C ATOM 894 CG HIS A 54 -42.827 -2.596 6.909 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.452 -3.816 6.858 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.651 -1.851 6.842 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.182 -3.903 6.773 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.634 -2.716 6.756 1.00 0.00 N ATOM 0 H HIS A 54 -43.071 -1.711 4.428 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.800 -1.630 5.574 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.369 -1.422 7.866 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.920 -2.982 7.286 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -43.085 -4.616 6.882 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.575 -0.774 6.857 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.633 -4.832 6.722 1.00 0.00 H new ATOM 906 N SER A 55 -45.209 0.761 5.056 1.00 0.00 N ATOM 907 CA SER A 55 -45.009 2.230 5.058 1.00 0.00 C ATOM 908 C SER A 55 -46.260 2.943 4.558 1.00 0.00 C ATOM 909 O SER A 55 -46.587 4.020 5.015 1.00 0.00 O ATOM 910 CB SER A 55 -43.840 2.565 4.121 1.00 0.00 C ATOM 911 OG SER A 55 -43.567 3.934 4.380 1.00 0.00 O ATOM 0 H SER A 55 -45.953 0.421 4.446 1.00 0.00 H new ATOM 0 HA SER A 55 -44.799 2.560 6.075 1.00 0.00 H new ATOM 0 HB2 SER A 55 -42.972 1.940 4.328 1.00 0.00 H new ATOM 0 HB3 SER A 55 -44.108 2.403 3.077 1.00 0.00 H new ATOM 0 HG SER A 55 -42.622 4.040 4.618 1.00 0.00 H new