USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 574 hydrogens (19 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 NoAdj-H: B 4 M3L H2 : B 4 M3L N : B 3 THR C :(H bumps) USER MOD NoAdj-H: B 4 M3L H : B 4 M3L N : B 3 THR C :(H bumps) USER MOD Set 1.1: A 58 SER OG : rot -97:sc= 0.925 USER MOD Set 1.2: A 59 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 29 CYS SG : rot -152:sc= -55.6! USER MOD Set 2.2: A 31 ASN : amide:sc= -4.21! C(o=-1.6e+02!,f=-1.6e+02!) USER MOD Set 2.3: A 33 TYR OH : rot -167:sc= -3.67! USER MOD Set 2.4: A 53 CYS SG : rot -62:sc= -51.5! USER MOD Set 2.5: A 56 CYS SG : rot 0:sc= -46.2! USER MOD Set 3.1: A 15 THR OG1 : rot -178:sc= 0.198 USER MOD Set 3.2: A 21 LYS NZ :NH3+ 150:sc= -6.14! (180deg=0) USER MOD Set 3.3: A 34 HIS :FLIP no HE2:sc= -16.4! C(o=-25!,f=-22!) USER MOD Set 4.1: A 11 CYS SG : rot -164:sc= -45.2! USER MOD Set 4.2: A 13 CYS SG : rot -152:sc= -41.4! USER MOD Set 4.3: A 37 CYS SG : rot -129:sc= -37.9! USER MOD Set 5.1: A 7 THR OG1 : rot 174:sc= 1.48! USER MOD Set 5.2: A 10 TYR OH : rot 89:sc= -0.168! USER MOD Single : A 1 GLY N :NH3+ -136:sc= -2.02! (180deg=-5.29!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 22:sc= 0.822 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.581 USER MOD Single : A 30 GLN : amide:sc= -0.0232 X(o=-0.023,f=-0.0016) USER MOD Single : A 42 GLN :FLIP amide:sc= -1.09 F(o=-5.1!,f=-1.1) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -23:sc= -2.64! USER MOD Single : A 55 GLN : amide:sc= -0.202 K(o=-0.2,f=-0.78) USER MOD Single : A 57 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : B 1 ALA N :NH3+ 139:sc= 0.0109 (180deg=0) USER MOD Single : B 3 THR OG1 : rot 110:sc= -2.14! USER MOD Single : B 5 GLN :FLIP amide:sc= 0.159! C(o=-6.1!,f=0.16!) USER MOD Single : B 6 THR OG1 : rot 20:sc= -0.858 USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 SER OG : rot 180:sc= 0 USER MOD Single : B 11 THR OG1 : rot 180:sc= 0 USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.874 13.881 -5.037 1.00 0.00 N ATOM 2 CA GLY A 1 -0.777 14.731 -4.490 1.00 0.00 C ATOM 3 C GLY A 1 -0.542 15.919 -5.418 1.00 0.00 C ATOM 4 O GLY A 1 -0.576 17.071 -4.987 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.518 13.607 -4.267 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.402 14.416 -5.756 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.468 13.027 -5.470 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.038 15.082 -3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.137 14.145 -4.393 1.00 0.00 H new ATOM 9 N PRO A 2 -0.308 15.656 -6.676 1.00 0.00 N ATOM 10 CA PRO A 2 -0.061 16.721 -7.691 1.00 0.00 C ATOM 11 C PRO A 2 -1.179 17.761 -7.704 1.00 0.00 C ATOM 12 O PRO A 2 -2.306 17.475 -7.297 1.00 0.00 O ATOM 13 CB PRO A 2 0.001 15.960 -9.021 1.00 0.00 C ATOM 14 CG PRO A 2 0.344 14.553 -8.657 1.00 0.00 C ATOM 15 CD PRO A 2 -0.248 14.311 -7.270 1.00 0.00 C ATOM 0 HA PRO A 2 0.850 17.283 -7.483 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.953 16.009 -9.546 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.752 16.389 -9.684 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.068 13.852 -9.383 1.00 0.00 H new ATOM 0 HG3 PRO A 2 1.424 14.406 -8.650 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.237 13.856 -7.331 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.376 13.640 -6.680 1.00 0.00 H new ATOM 23 N LEU A 3 -0.864 18.964 -8.170 1.00 0.00 N ATOM 24 CA LEU A 3 -1.858 20.029 -8.223 1.00 0.00 C ATOM 25 C LEU A 3 -3.070 19.577 -9.031 1.00 0.00 C ATOM 26 O LEU A 3 -2.995 19.422 -10.249 1.00 0.00 O ATOM 27 CB LEU A 3 -1.251 21.283 -8.863 1.00 0.00 C ATOM 28 CG LEU A 3 -0.385 22.035 -7.841 1.00 0.00 C ATOM 29 CD1 LEU A 3 -1.275 22.698 -6.779 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.581 21.058 -7.164 1.00 0.00 C ATOM 0 H LEU A 3 0.061 19.225 -8.513 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.174 20.262 -7.206 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.647 21.003 -9.726 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.045 21.935 -9.227 1.00 0.00 H new ATOM 0 HG LEU A 3 0.183 22.807 -8.360 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.650 23.228 -6.060 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.952 23.403 -7.261 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.855 21.934 -6.262 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.194 21.595 -6.440 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.013 20.280 -6.653 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.225 20.602 -7.917 1.00 0.00 H new ATOM 42 N GLY A 4 -4.186 19.370 -8.339 1.00 50.00 N ATOM 43 CA GLY A 4 -5.413 18.933 -8.994 1.00 50.00 C ATOM 44 C GLY A 4 -5.423 17.420 -9.178 1.00 50.00 C ATOM 45 O GLY A 4 -4.437 16.744 -8.888 1.00 50.00 O ATOM 0 H GLY A 4 -4.266 19.497 -7.330 1.00 50.00 H new ATOM 0 HA2 GLY A 4 -6.275 19.237 -8.400 1.00 50.00 H new ATOM 0 HA3 GLY A 4 -5.506 19.422 -9.964 1.00 50.00 H new ATOM 49 N SER A 5 -6.543 16.896 -9.665 1.00 50.00 N ATOM 50 CA SER A 5 -6.672 15.458 -9.888 1.00 50.00 C ATOM 51 C SER A 5 -6.177 15.086 -11.282 1.00 50.00 C ATOM 52 O SER A 5 -6.289 13.935 -11.704 1.00 50.00 O ATOM 53 CB SER A 5 -8.133 15.036 -9.733 1.00 50.00 C ATOM 54 OG SER A 5 -8.851 15.388 -10.909 1.00 50.00 O ATOM 0 H SER A 5 -7.370 17.440 -9.912 1.00 50.00 H new ATOM 0 HA SER A 5 -6.063 14.938 -9.148 1.00 50.00 H new ATOM 0 HB2 SER A 5 -8.197 13.961 -9.562 1.00 50.00 H new ATOM 0 HB3 SER A 5 -8.574 15.524 -8.864 1.00 50.00 H new ATOM 0 HG SER A 5 -9.788 15.117 -10.814 1.00 50.00 H new ATOM 60 N ASP A 6 -5.637 16.069 -11.996 1.00 50.00 N ATOM 61 CA ASP A 6 -5.137 15.835 -13.347 1.00 50.00 C ATOM 62 C ASP A 6 -3.983 14.836 -13.335 1.00 50.00 C ATOM 63 O ASP A 6 -3.113 14.887 -12.466 1.00 50.00 O ATOM 64 CB ASP A 6 -4.661 17.153 -13.961 1.00 50.00 C ATOM 65 CG ASP A 6 -5.846 18.094 -14.157 1.00 50.00 C ATOM 66 OD1 ASP A 6 -5.611 19.269 -14.387 1.00 50.00 O ATOM 67 OD2 ASP A 6 -6.968 17.626 -14.074 1.00 50.00 O ATOM 0 H ASP A 6 -5.535 17.028 -11.665 1.00 50.00 H new ATOM 0 HA ASP A 6 -5.950 15.423 -13.944 1.00 50.00 H new ATOM 0 HB2 ASP A 6 -3.919 17.619 -13.313 1.00 50.00 H new ATOM 0 HB3 ASP A 6 -4.174 16.963 -14.918 1.00 50.00 H new ATOM 73 N THR A 7 -3.985 13.932 -14.311 1.00 50.00 N ATOM 74 CA THR A 7 -2.937 12.919 -14.420 1.00 50.00 C ATOM 75 C THR A 7 -2.377 12.870 -15.839 1.00 50.00 C ATOM 76 O THR A 7 -2.852 13.572 -16.731 1.00 50.00 O ATOM 77 CB THR A 7 -3.487 11.544 -14.048 1.00 50.00 C ATOM 78 OG1 THR A 7 -4.620 11.257 -14.858 1.00 50.00 O ATOM 79 CG2 THR A 7 -3.891 11.531 -12.573 1.00 50.00 C ATOM 0 H THR A 7 -4.699 13.879 -15.037 1.00 50.00 H new ATOM 0 HA THR A 7 -2.137 13.189 -13.731 1.00 50.00 H new ATOM 0 HB THR A 7 -2.719 10.788 -14.214 1.00 50.00 H new ATOM 0 HG1 THR A 7 -4.920 10.340 -14.688 1.00 50.00 H new ATOM 0 HG21 THR A 7 -4.283 10.548 -12.312 1.00 50.00 H new ATOM 0 HG22 THR A 7 -3.020 11.750 -11.955 1.00 50.00 H new ATOM 0 HG23 THR A 7 -4.658 12.285 -12.399 1.00 50.00 H new ATOM 87 N LYS A 8 -1.362 12.032 -16.031 1.00 25.00 N ATOM 88 CA LYS A 8 -0.727 11.881 -17.338 1.00 25.00 C ATOM 89 C LYS A 8 -0.910 10.457 -17.865 1.00 25.00 C ATOM 90 O LYS A 8 -1.604 9.645 -17.254 1.00 25.00 O ATOM 91 CB LYS A 8 0.766 12.235 -17.255 1.00 50.00 C ATOM 92 CG LYS A 8 1.374 11.720 -15.939 1.00 50.00 C ATOM 93 CD LYS A 8 1.728 10.234 -16.058 1.00 50.00 C ATOM 94 CE LYS A 8 2.743 10.024 -17.188 1.00 50.00 C ATOM 95 NZ LYS A 8 3.667 8.911 -16.824 1.00 50.00 N ATOM 0 H LYS A 8 -0.961 11.447 -15.298 1.00 25.00 H new ATOM 0 HA LYS A 8 -1.208 12.569 -18.034 1.00 25.00 H new ATOM 0 HB2 LYS A 8 1.296 11.799 -18.102 1.00 50.00 H new ATOM 0 HB3 LYS A 8 0.893 13.316 -17.322 1.00 50.00 H new ATOM 0 HG2 LYS A 8 2.268 12.295 -15.695 1.00 50.00 H new ATOM 0 HG3 LYS A 8 0.667 11.867 -15.122 1.00 50.00 H new ATOM 0 HD2 LYS A 8 2.141 9.874 -15.116 1.00 50.00 H new ATOM 0 HD3 LYS A 8 0.828 9.652 -16.254 1.00 50.00 H new ATOM 0 HE2 LYS A 8 2.225 9.792 -18.118 1.00 50.00 H new ATOM 0 HE3 LYS A 8 3.309 10.940 -17.358 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 4.356 8.767 -17.590 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 4.170 9.151 -15.946 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 3.120 8.038 -16.682 1.00 50.00 H new ATOM 108 N LEU A 9 -0.306 10.172 -19.014 1.00 16.66 N ATOM 109 CA LEU A 9 -0.424 8.852 -19.639 1.00 16.66 C ATOM 110 C LEU A 9 0.160 7.752 -18.755 1.00 16.66 C ATOM 111 O LEU A 9 0.956 8.014 -17.856 1.00 16.66 O ATOM 112 CB LEU A 9 0.302 8.856 -20.978 1.00 25.00 C ATOM 113 CG LEU A 9 -0.182 10.042 -21.817 1.00 25.00 C ATOM 114 CD1 LEU A 9 0.542 10.052 -23.166 1.00 50.00 C ATOM 115 CD2 LEU A 9 -1.691 9.918 -22.046 1.00 50.00 C ATOM 0 H LEU A 9 0.270 10.834 -19.534 1.00 16.66 H new ATOM 0 HA LEU A 9 -1.485 8.645 -19.782 1.00 16.66 H new ATOM 0 HB2 LEU A 9 1.378 8.924 -20.820 1.00 25.00 H new ATOM 0 HB3 LEU A 9 0.116 7.922 -21.508 1.00 25.00 H new ATOM 0 HG LEU A 9 0.033 10.971 -21.289 1.00 25.00 H new ATOM 0 HD11 LEU A 9 0.194 10.898 -23.759 1.00 50.00 H new ATOM 0 HD12 LEU A 9 1.616 10.141 -23.002 1.00 50.00 H new ATOM 0 HD13 LEU A 9 0.332 9.124 -23.699 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -2.039 10.761 -22.643 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -1.904 8.988 -22.573 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -2.206 9.917 -21.085 1.00 50.00 H new ATOM 127 N TYR A 10 -0.268 6.516 -19.007 1.00 25.00 N ATOM 128 CA TYR A 10 0.187 5.374 -18.221 1.00 25.00 C ATOM 129 C TYR A 10 0.838 4.311 -19.106 1.00 25.00 C ATOM 130 O TYR A 10 2.045 4.336 -19.348 1.00 25.00 O ATOM 131 CB TYR A 10 -1.032 4.793 -17.514 1.00 25.00 C ATOM 132 CG TYR A 10 -1.804 5.931 -16.888 1.00 25.00 C ATOM 133 CD1 TYR A 10 -1.179 6.808 -15.990 1.00 25.00 C ATOM 134 CD2 TYR A 10 -3.143 6.119 -17.214 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.890 7.861 -15.425 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.849 7.174 -16.650 1.00 25.00 C ATOM 137 CZ TYR A 10 -3.230 8.049 -15.757 1.00 25.00 C ATOM 138 OH TYR A 10 -3.942 9.090 -15.201 1.00 25.00 O ATOM 0 H TYR A 10 -0.928 6.282 -19.748 1.00 25.00 H new ATOM 0 HA TYR A 10 0.940 5.697 -17.503 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.660 4.252 -18.222 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.724 4.078 -16.751 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -0.139 6.665 -15.736 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.632 5.447 -17.903 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -1.405 8.531 -14.731 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.888 7.318 -16.906 1.00 25.00 H new ATOM 0 HH TYR A 10 -3.848 9.887 -15.763 1.00 25.00 H new ATOM 148 N CYS A 11 0.023 3.371 -19.558 1.00 16.66 N ATOM 149 CA CYS A 11 0.478 2.271 -20.386 1.00 16.66 C ATOM 150 C CYS A 11 1.550 2.693 -21.362 1.00 16.66 C ATOM 151 O CYS A 11 1.462 3.729 -22.020 1.00 16.66 O ATOM 152 CB CYS A 11 -0.722 1.683 -21.159 1.00 16.66 C ATOM 153 SG CYS A 11 -0.158 0.578 -22.515 1.00 16.66 S ATOM 0 H CYS A 11 -0.977 3.352 -19.358 1.00 16.66 H new ATOM 0 HA CYS A 11 0.914 1.520 -19.727 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.362 1.126 -20.474 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.324 2.492 -21.572 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.139 0.372 -23.343 1.00 16.66 H new ATOM 158 N ILE A 12 2.551 1.833 -21.459 1.00 16.66 N ATOM 159 CA ILE A 12 3.661 2.029 -22.361 1.00 16.66 C ATOM 160 C ILE A 12 3.097 2.292 -23.751 1.00 16.66 C ATOM 161 O ILE A 12 3.814 2.610 -24.700 1.00 16.66 O ATOM 162 CB ILE A 12 4.513 0.753 -22.321 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.699 -0.415 -22.884 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.872 0.438 -20.859 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.521 -1.704 -22.822 1.00 50.00 C ATOM 0 H ILE A 12 2.611 0.976 -20.909 1.00 16.66 H new ATOM 0 HA ILE A 12 4.285 2.878 -22.081 1.00 16.66 H new ATOM 0 HB ILE A 12 5.418 0.898 -22.911 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.777 -0.534 -22.315 1.00 50.00 H new ATOM 0 HG13 ILE A 12 3.413 -0.206 -23.915 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.478 -0.467 -20.820 1.00 50.00 H new ATOM 0 HG22 ILE A 12 5.435 1.270 -20.435 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.958 0.288 -20.284 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.934 -2.530 -23.225 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.430 -1.584 -23.411 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.785 -1.918 -21.786 1.00 50.00 H new ATOM 177 N CYS A 13 1.780 2.143 -23.826 1.00 16.66 N ATOM 178 CA CYS A 13 1.022 2.339 -25.046 1.00 16.66 C ATOM 179 C CYS A 13 0.620 3.815 -25.209 1.00 16.66 C ATOM 180 O CYS A 13 0.360 4.265 -26.324 1.00 16.66 O ATOM 181 CB CYS A 13 -0.224 1.444 -24.980 1.00 16.66 C ATOM 182 SG CYS A 13 -0.120 0.392 -23.478 1.00 16.66 S ATOM 0 H CYS A 13 1.204 1.879 -23.027 1.00 16.66 H new ATOM 0 HA CYS A 13 1.632 2.071 -25.909 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.126 2.055 -24.951 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.289 0.822 -25.873 1.00 16.66 H new ATOM 0 HG CYS A 13 -0.766 -0.718 -23.680 1.00 16.66 H new ATOM 187 N LYS A 14 0.586 4.559 -24.090 1.00 16.66 N ATOM 188 CA LYS A 14 0.238 5.990 -24.107 1.00 16.66 C ATOM 189 C LYS A 14 -1.279 6.220 -24.110 1.00 16.66 C ATOM 190 O LYS A 14 -1.861 6.508 -25.155 1.00 16.66 O ATOM 191 CB LYS A 14 0.854 6.677 -25.332 1.00 25.00 C ATOM 192 CG LYS A 14 2.374 6.503 -25.308 1.00 25.00 C ATOM 193 CD LYS A 14 2.997 7.281 -26.470 1.00 25.00 C ATOM 194 CE LYS A 14 4.507 7.010 -26.536 1.00 25.00 C ATOM 195 NZ LYS A 14 5.238 8.119 -25.858 1.00 25.00 N ATOM 0 H LYS A 14 0.796 4.192 -23.162 1.00 16.66 H new ATOM 0 HA LYS A 14 0.644 6.423 -23.193 1.00 16.66 H new ATOM 0 HB2 LYS A 14 0.443 6.249 -26.246 1.00 25.00 H new ATOM 0 HB3 LYS A 14 0.599 7.737 -25.334 1.00 25.00 H new ATOM 0 HG2 LYS A 14 2.776 6.861 -24.360 1.00 25.00 H new ATOM 0 HG3 LYS A 14 2.631 5.446 -25.385 1.00 25.00 H new ATOM 0 HD2 LYS A 14 2.526 6.988 -27.408 1.00 25.00 H new ATOM 0 HD3 LYS A 14 2.816 8.348 -26.342 1.00 25.00 H new ATOM 0 HE2 LYS A 14 4.739 6.059 -26.055 1.00 25.00 H new ATOM 0 HE3 LYS A 14 4.828 6.929 -27.574 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 6.261 7.938 -25.901 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 5.025 9.018 -26.335 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 4.938 8.176 -24.864 1.00 25.00 H new ATOM 208 N THR A 15 -1.915 6.100 -22.938 1.00 25.00 N ATOM 209 CA THR A 15 -3.367 6.308 -22.838 1.00 25.00 C ATOM 210 C THR A 15 -3.766 6.875 -21.469 1.00 25.00 C ATOM 211 O THR A 15 -3.036 6.727 -20.488 1.00 25.00 O ATOM 212 CB THR A 15 -4.088 4.976 -23.071 1.00 50.00 C ATOM 213 OG1 THR A 15 -3.206 3.917 -22.738 1.00 50.00 O ATOM 214 CG2 THR A 15 -4.506 4.854 -24.540 1.00 50.00 C ATOM 0 H THR A 15 -1.457 5.864 -22.058 1.00 25.00 H new ATOM 0 HA THR A 15 -3.658 7.033 -23.598 1.00 25.00 H new ATOM 0 HB THR A 15 -4.981 4.930 -22.448 1.00 50.00 H new ATOM 0 HG1 THR A 15 -3.648 3.058 -22.906 1.00 50.00 H new ATOM 0 HG21 THR A 15 -5.017 3.904 -24.695 1.00 50.00 H new ATOM 0 HG22 THR A 15 -5.177 5.674 -24.797 1.00 50.00 H new ATOM 0 HG23 THR A 15 -3.621 4.897 -25.175 1.00 50.00 H new ATOM 222 N PRO A 16 -4.918 7.509 -21.395 1.00 50.00 N ATOM 223 CA PRO A 16 -5.446 8.104 -20.129 1.00 50.00 C ATOM 224 C PRO A 16 -6.055 7.046 -19.210 1.00 50.00 C ATOM 225 O PRO A 16 -6.077 5.861 -19.543 1.00 50.00 O ATOM 226 CB PRO A 16 -6.515 9.079 -20.622 1.00 50.00 C ATOM 227 CG PRO A 16 -7.028 8.472 -21.886 1.00 50.00 C ATOM 228 CD PRO A 16 -5.848 7.733 -22.522 1.00 50.00 C ATOM 0 HA PRO A 16 -4.666 8.578 -19.534 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -7.312 9.197 -19.888 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -6.096 10.069 -20.800 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.851 7.787 -21.682 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.412 9.240 -22.557 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.163 6.792 -22.973 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.384 8.325 -23.311 1.00 50.00 H new ATOM 236 N TYR A 17 -6.538 7.477 -18.045 1.00 25.00 N ATOM 237 CA TYR A 17 -7.131 6.549 -17.092 1.00 25.00 C ATOM 238 C TYR A 17 -8.566 6.262 -17.446 1.00 25.00 C ATOM 239 O TYR A 17 -9.365 7.170 -17.677 1.00 25.00 O ATOM 240 CB TYR A 17 -7.109 7.124 -15.674 1.00 25.00 C ATOM 241 CG TYR A 17 -7.272 6.032 -14.619 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.374 4.667 -14.964 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.319 6.398 -13.271 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.523 3.700 -13.963 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.468 5.421 -12.281 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.572 4.078 -12.626 1.00 50.00 C ATOM 247 OH TYR A 17 -7.719 3.121 -11.643 1.00 50.00 O ATOM 0 H TYR A 17 -6.529 8.451 -17.744 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.540 5.634 -17.133 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -6.169 7.651 -15.510 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.909 7.857 -15.566 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.337 4.368 -16.001 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -7.240 7.439 -12.993 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.600 2.656 -14.230 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -7.502 5.712 -11.241 1.00 25.00 H new ATOM 0 HH TYR A 17 -7.422 2.252 -11.985 1.00 50.00 H new ATOM 257 N ASP A 18 -8.886 4.996 -17.456 1.00 25.00 N ATOM 258 CA ASP A 18 -10.229 4.562 -17.744 1.00 25.00 C ATOM 259 C ASP A 18 -10.583 3.406 -16.828 1.00 25.00 C ATOM 260 O ASP A 18 -9.932 2.362 -16.856 1.00 25.00 O ATOM 261 CB ASP A 18 -10.318 4.138 -19.200 1.00 50.00 C ATOM 262 CG ASP A 18 -10.311 5.364 -20.108 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.134 5.189 -21.302 1.00 50.00 O ATOM 264 OD2 ASP A 18 -10.486 6.457 -19.598 1.00 50.00 O ATOM 0 H ASP A 18 -8.229 4.239 -17.266 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.934 5.376 -17.574 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.479 3.488 -19.449 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.228 3.561 -19.363 1.00 50.00 H new ATOM 270 N GLU A 19 -11.608 3.593 -16.008 1.00 25.00 N ATOM 271 CA GLU A 19 -12.019 2.546 -15.087 1.00 25.00 C ATOM 272 C GLU A 19 -12.384 1.293 -15.871 1.00 25.00 C ATOM 273 O GLU A 19 -12.887 0.315 -15.318 1.00 25.00 O ATOM 274 CB GLU A 19 -13.214 3.017 -14.261 1.00 50.00 C ATOM 275 CG GLU A 19 -12.887 4.360 -13.611 1.00 50.00 C ATOM 276 CD GLU A 19 -11.678 4.220 -12.693 1.00 50.00 C ATOM 277 OE1 GLU A 19 -11.033 5.222 -12.438 1.00 50.00 O ATOM 278 OE2 GLU A 19 -11.418 3.111 -12.253 1.00 50.00 O ATOM 0 H GLU A 19 -12.163 4.448 -15.962 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.196 2.317 -14.410 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -14.094 3.114 -14.897 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.454 2.279 -13.495 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -12.684 5.105 -14.380 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -13.746 4.715 -13.042 1.00 50.00 H new ATOM 286 N SER A 20 -12.093 1.333 -17.165 1.00 50.00 N ATOM 287 CA SER A 20 -12.350 0.204 -18.054 1.00 50.00 C ATOM 288 C SER A 20 -11.029 -0.487 -18.317 1.00 50.00 C ATOM 289 O SER A 20 -10.962 -1.586 -18.868 1.00 50.00 O ATOM 290 CB SER A 20 -12.961 0.687 -19.369 1.00 50.00 C ATOM 291 OG SER A 20 -14.337 0.981 -19.167 1.00 50.00 O ATOM 0 H SER A 20 -11.676 2.141 -17.626 1.00 50.00 H new ATOM 0 HA SER A 20 -13.056 -0.485 -17.591 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.436 1.574 -19.723 1.00 50.00 H new ATOM 0 HB3 SER A 20 -12.850 -0.078 -20.138 1.00 50.00 H new ATOM 0 HG SER A 20 -14.732 1.293 -20.008 1.00 50.00 H new ATOM 297 N LYS A 21 -9.982 0.196 -17.886 1.00 16.66 N ATOM 298 CA LYS A 21 -8.626 -0.270 -18.007 1.00 16.66 C ATOM 299 C LYS A 21 -8.118 -0.475 -16.602 1.00 16.66 C ATOM 300 O LYS A 21 -8.244 0.415 -15.764 1.00 16.66 O ATOM 301 CB LYS A 21 -7.824 0.828 -18.715 1.00 16.66 C ATOM 302 CG LYS A 21 -6.792 0.212 -19.648 1.00 16.66 C ATOM 303 CD LYS A 21 -7.489 -0.464 -20.845 1.00 25.00 C ATOM 304 CE LYS A 21 -7.429 0.452 -22.072 1.00 50.00 C ATOM 305 NZ LYS A 21 -6.106 0.302 -22.740 1.00 50.00 N ATOM 0 H LYS A 21 -10.061 1.107 -17.434 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.542 -1.197 -18.575 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.497 1.472 -19.281 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.327 1.458 -17.977 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.108 0.982 -20.004 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.193 -0.520 -19.106 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -7.006 -1.416 -21.067 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.527 -0.684 -20.595 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -8.230 0.200 -22.767 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -7.582 1.489 -21.773 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -6.211 0.475 -23.760 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -5.435 0.988 -22.339 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -5.747 -0.662 -22.587 1.00 50.00 H new ATOM 318 N PHE A 22 -7.555 -1.630 -16.333 1.00 16.66 N ATOM 319 CA PHE A 22 -7.049 -1.882 -15.005 1.00 16.66 C ATOM 320 C PHE A 22 -5.559 -1.885 -15.047 1.00 16.66 C ATOM 321 O PHE A 22 -4.949 -2.195 -16.076 1.00 16.66 O ATOM 322 CB PHE A 22 -7.580 -3.160 -14.446 1.00 16.66 C ATOM 323 CG PHE A 22 -7.068 -4.276 -15.276 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.750 -4.635 -16.431 1.00 16.66 C ATOM 325 CD2 PHE A 22 -5.892 -4.921 -14.912 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.256 -5.649 -17.234 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.394 -5.942 -15.704 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.074 -6.312 -16.876 1.00 16.66 C ATOM 0 H PHE A 22 -7.437 -2.394 -16.999 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.389 -1.089 -14.339 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.265 -3.281 -13.410 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.670 -3.153 -14.449 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.663 -4.125 -16.702 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.368 -4.627 -14.014 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.781 -5.929 -18.135 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.485 -6.452 -15.421 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.687 -7.105 -17.499 1.00 16.66 H new ATOM 338 N TYR A 23 -4.973 -1.438 -13.964 1.00 16.66 N ATOM 339 CA TYR A 23 -3.552 -1.280 -13.940 1.00 16.66 C ATOM 340 C TYR A 23 -2.808 -2.015 -12.874 1.00 16.66 C ATOM 341 O TYR A 23 -3.337 -2.584 -11.920 1.00 16.66 O ATOM 342 CB TYR A 23 -3.275 0.172 -13.726 1.00 16.66 C ATOM 343 CG TYR A 23 -3.944 0.945 -14.805 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.315 1.175 -14.752 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.194 1.440 -15.855 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.925 1.906 -15.758 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.801 2.171 -16.855 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.171 2.414 -16.814 1.00 50.00 C ATOM 349 OH TYR A 23 -5.776 3.145 -17.816 1.00 50.00 O ATOM 0 H TYR A 23 -5.455 -1.182 -13.102 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.203 -1.696 -14.885 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.643 0.488 -12.750 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.201 0.358 -13.737 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.900 0.786 -13.932 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.131 1.254 -15.893 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.990 2.083 -15.724 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.211 2.556 -17.673 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.102 3.422 -18.471 1.00 50.00 H new ATOM 359 N ILE A 24 -1.528 -1.882 -13.084 1.00 16.66 N ATOM 360 CA ILE A 24 -0.500 -2.410 -12.210 1.00 16.66 C ATOM 361 C ILE A 24 0.658 -1.412 -12.232 1.00 16.66 C ATOM 362 O ILE A 24 1.084 -0.986 -13.315 1.00 16.66 O ATOM 363 CB ILE A 24 -0.015 -3.795 -12.662 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.434 -3.744 -14.125 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.115 -4.855 -12.487 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.634 -3.100 -15.010 1.00 16.66 C ATOM 0 H ILE A 24 -1.152 -1.388 -13.893 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.901 -2.537 -11.204 1.00 16.66 H new ATOM 0 HB ILE A 24 0.831 -4.077 -12.035 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.363 -3.180 -14.203 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.643 -4.753 -14.479 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.741 -5.825 -12.816 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.401 -4.913 -11.437 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.984 -4.580 -13.085 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.286 -3.078 -16.043 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.555 -3.680 -14.950 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.823 -2.082 -14.669 1.00 16.66 H new ATOM 378 N GLY A 25 1.118 -0.991 -11.051 1.00 16.66 N ATOM 379 CA GLY A 25 2.178 0.012 -10.964 1.00 16.66 C ATOM 380 C GLY A 25 3.589 -0.569 -10.908 1.00 16.66 C ATOM 381 O GLY A 25 3.947 -1.296 -9.982 1.00 16.66 O ATOM 0 H GLY A 25 0.776 -1.326 -10.151 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.105 0.676 -11.825 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.013 0.622 -10.076 1.00 16.66 H new ATOM 385 N CYS A 26 4.400 -0.173 -11.888 1.00 16.66 N ATOM 386 CA CYS A 26 5.795 -0.562 -11.961 1.00 16.66 C ATOM 387 C CYS A 26 6.430 -0.341 -10.584 1.00 16.66 C ATOM 388 O CYS A 26 6.642 0.800 -10.178 1.00 16.66 O ATOM 389 CB CYS A 26 6.462 0.368 -13.000 1.00 16.66 C ATOM 390 SG CYS A 26 7.772 -0.482 -13.991 1.00 16.66 S ATOM 0 H CYS A 26 4.100 0.430 -12.654 1.00 16.66 H new ATOM 0 HA CYS A 26 5.915 -1.607 -12.246 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.699 0.758 -13.674 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.900 1.224 -12.486 1.00 16.66 H new ATOM 395 N ASP A 27 6.726 -1.416 -9.861 1.00 16.66 N ATOM 396 CA ASP A 27 7.328 -1.269 -8.538 1.00 16.66 C ATOM 397 C ASP A 27 8.703 -0.655 -8.669 1.00 16.66 C ATOM 398 O ASP A 27 9.152 0.100 -7.808 1.00 16.66 O ATOM 399 CB ASP A 27 7.435 -2.616 -7.825 1.00 25.00 C ATOM 400 CG ASP A 27 6.052 -3.088 -7.392 1.00 25.00 C ATOM 401 OD1 ASP A 27 5.952 -4.206 -6.914 1.00 25.00 O ATOM 402 OD2 ASP A 27 5.113 -2.324 -7.543 1.00 25.00 O ATOM 0 H ASP A 27 6.564 -2.378 -10.158 1.00 16.66 H new ATOM 0 HA ASP A 27 6.687 -0.618 -7.944 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.889 -3.353 -8.488 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.086 -2.526 -6.956 1.00 25.00 H new ATOM 408 N ARG A 28 9.368 -0.993 -9.760 1.00 16.66 N ATOM 409 CA ARG A 28 10.696 -0.480 -10.019 1.00 16.66 C ATOM 410 C ARG A 28 10.631 0.704 -10.986 1.00 16.66 C ATOM 411 O ARG A 28 11.527 1.547 -10.990 1.00 16.66 O ATOM 412 CB ARG A 28 11.575 -1.613 -10.572 1.00 16.66 C ATOM 413 CG ARG A 28 12.695 -1.054 -11.457 1.00 16.66 C ATOM 414 CD ARG A 28 13.663 -0.208 -10.618 1.00 50.00 C ATOM 415 NE ARG A 28 14.984 -0.826 -10.589 1.00 50.00 N ATOM 416 CZ ARG A 28 15.822 -0.607 -9.581 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.470 0.179 -8.599 1.00 50.00 N ATOM 418 NH2 ARG A 28 16.996 -1.173 -9.574 1.00 50.00 N ATOM 0 H ARG A 28 9.008 -1.621 -10.479 1.00 16.66 H new ATOM 0 HA ARG A 28 11.139 -0.117 -9.092 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.007 -2.180 -9.747 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.962 -2.306 -11.148 1.00 16.66 H new ATOM 0 HG2 ARG A 28 13.235 -1.873 -11.933 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.268 -0.447 -12.255 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.733 0.797 -11.035 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.280 -0.105 -9.603 1.00 50.00 H new ATOM 0 HE ARG A 28 15.269 -1.436 -11.355 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.552 0.624 -8.606 1.00 50.00 H new ATOM 0 HH12 ARG A 28 16.113 0.347 -7.825 1.00 50.00 H new ATOM 0 HH21 ARG A 28 17.272 -1.784 -10.342 1.00 50.00 H new ATOM 0 HH22 ARG A 28 17.639 -1.005 -8.800 1.00 50.00 H new ATOM 431 N CYS A 29 9.572 0.778 -11.805 1.00 16.66 N ATOM 432 CA CYS A 29 9.451 1.882 -12.744 1.00 16.66 C ATOM 433 C CYS A 29 8.562 2.989 -12.157 1.00 16.66 C ATOM 434 O CYS A 29 8.762 4.168 -12.442 1.00 16.66 O ATOM 435 CB CYS A 29 8.886 1.400 -14.090 1.00 16.66 C ATOM 436 SG CYS A 29 8.448 -0.417 -14.059 1.00 16.66 S ATOM 0 H CYS A 29 8.809 0.101 -11.831 1.00 16.66 H new ATOM 0 HA CYS A 29 10.447 2.288 -12.920 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.999 1.982 -14.339 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.618 1.582 -14.876 1.00 16.66 H new ATOM 0 HG CYS A 29 8.551 -0.909 -15.258 1.00 16.66 H new ATOM 441 N GLN A 30 7.612 2.593 -11.307 1.00 16.66 N ATOM 442 CA GLN A 30 6.709 3.533 -10.632 1.00 16.66 C ATOM 443 C GLN A 30 5.507 3.980 -11.489 1.00 16.66 C ATOM 444 O GLN A 30 4.854 4.964 -11.139 1.00 16.66 O ATOM 445 CB GLN A 30 7.511 4.766 -10.160 1.00 16.66 C ATOM 446 CG GLN A 30 7.329 5.956 -11.122 1.00 16.66 C ATOM 447 CD GLN A 30 8.539 6.883 -11.039 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.748 7.540 -10.020 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.350 6.974 -12.057 1.00 16.66 N ATOM 0 H GLN A 30 7.446 1.616 -11.067 1.00 16.66 H new ATOM 0 HA GLN A 30 6.284 2.998 -9.783 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.187 5.052 -9.159 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.568 4.510 -10.091 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.207 5.594 -12.143 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.422 6.504 -10.868 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.173 6.428 -12.900 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.161 7.591 -12.010 1.00 16.66 H new ATOM 458 N ASN A 31 5.180 3.282 -12.589 1.00 16.66 N ATOM 459 CA ASN A 31 4.034 3.693 -13.391 1.00 16.66 C ATOM 460 C ASN A 31 3.168 2.526 -13.808 1.00 16.66 C ATOM 461 O ASN A 31 3.462 1.374 -13.503 1.00 16.66 O ATOM 462 CB ASN A 31 4.432 4.528 -14.574 1.00 16.66 C ATOM 463 CG ASN A 31 5.432 3.788 -15.449 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.052 3.193 -16.454 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.695 3.793 -15.128 1.00 50.00 N ATOM 0 H ASN A 31 5.678 2.459 -12.929 1.00 16.66 H new ATOM 0 HA ASN A 31 3.428 4.324 -12.740 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.548 4.781 -15.159 1.00 16.66 H new ATOM 0 HB3 ASN A 31 4.867 5.467 -14.232 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.372 3.302 -15.712 1.00 50.00 H new ATOM 0 HD22 ASN A 31 7.007 4.288 -14.293 1.00 50.00 H new ATOM 472 N TRP A 32 2.035 2.859 -14.416 1.00 16.66 N ATOM 473 CA TRP A 32 1.048 1.851 -14.763 1.00 16.66 C ATOM 474 C TRP A 32 0.782 1.615 -16.241 1.00 16.66 C ATOM 475 O TRP A 32 0.821 2.533 -17.059 1.00 16.66 O ATOM 476 CB TRP A 32 -0.258 2.346 -14.245 1.00 16.66 C ATOM 477 CG TRP A 32 0.047 3.615 -13.634 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.163 4.793 -14.249 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.397 3.802 -12.303 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.526 5.734 -13.320 1.00 16.66 N ATOM 481 CE2 TRP A 32 0.696 5.150 -12.090 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.458 2.917 -11.263 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.065 5.593 -10.850 1.00 16.66 C ATOM 484 CZ3 TRP A 32 0.821 3.347 -10.033 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.131 4.677 -9.809 1.00 16.66 C ATOM 0 H TRP A 32 1.781 3.812 -14.676 1.00 16.66 H new ATOM 0 HA TRP A 32 1.445 0.923 -14.352 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -0.986 2.458 -15.049 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.686 1.651 -13.522 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -0.001 4.975 -15.301 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.652 6.727 -13.516 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.217 1.877 -11.423 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.300 6.634 -10.684 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 0.870 2.643 -9.215 1.00 16.66 H new ATOM 0 HH2 TRP A 32 1.425 5.003 -8.822 1.00 16.66 H new ATOM 496 N TYR A 33 0.373 0.390 -16.529 1.00 16.66 N ATOM 497 CA TYR A 33 -0.077 0.028 -17.875 1.00 16.66 C ATOM 498 C TYR A 33 -1.272 -0.910 -17.763 1.00 16.66 C ATOM 499 O TYR A 33 -1.482 -1.529 -16.707 1.00 16.66 O ATOM 500 CB TYR A 33 1.042 -0.649 -18.664 1.00 16.66 C ATOM 501 CG TYR A 33 2.318 -0.314 -17.986 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.679 -1.033 -16.863 1.00 16.66 C ATOM 503 CD2 TYR A 33 3.114 0.732 -18.447 1.00 16.66 C ATOM 504 CE1 TYR A 33 3.840 -0.719 -16.189 1.00 16.66 C ATOM 505 CE2 TYR A 33 4.287 1.052 -17.782 1.00 16.66 C ATOM 506 CZ TYR A 33 4.659 0.328 -16.644 1.00 50.00 C ATOM 507 OH TYR A 33 5.818 0.652 -15.970 1.00 50.00 O ATOM 0 H TYR A 33 0.341 -0.374 -15.854 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.362 0.936 -18.407 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.894 -1.728 -18.694 1.00 16.66 H new ATOM 0 HB3 TYR A 33 1.051 -0.300 -19.696 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.052 -1.840 -16.513 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.818 1.293 -19.321 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.121 -1.279 -15.309 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.911 1.857 -18.141 1.00 16.66 H new ATOM 0 HH TYR A 33 6.155 1.513 -16.294 1.00 50.00 H new ATOM 517 N HIS A 34 -2.039 -1.035 -18.851 1.00 16.66 N ATOM 518 CA HIS A 34 -3.160 -1.942 -18.856 1.00 16.66 C ATOM 519 C HIS A 34 -2.598 -3.329 -19.013 1.00 16.66 C ATOM 520 O HIS A 34 -1.741 -3.555 -19.862 1.00 16.66 O ATOM 521 CB HIS A 34 -4.108 -1.681 -20.036 1.00 16.66 C ATOM 522 CG HIS A 34 -3.932 -0.284 -20.539 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.849 0.911 -19.888 1.00 16.66 N flip ATOM 524 CD2 HIS A 34 -3.811 0.006 -21.885 1.00 16.66 C flip ATOM 525 CE1 HIS A 34 -3.678 1.938 -20.809 1.00 16.66 C flip ATOM 526 NE2 HIS A 34 -3.662 1.334 -22.000 1.00 16.66 N flip ATOM 0 H HIS A 34 -1.897 -0.522 -19.721 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.726 -1.812 -17.934 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -3.907 -2.392 -20.837 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.141 -1.836 -19.724 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -3.904 1.033 -18.877 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -3.833 -0.707 -22.696 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.580 2.994 -20.606 1.00 16.66 H new ATOM 534 N GLY A 35 -3.059 -4.247 -18.209 1.00 16.66 N ATOM 535 CA GLY A 35 -2.561 -5.595 -18.304 1.00 16.66 C ATOM 536 C GLY A 35 -2.402 -6.000 -19.764 1.00 16.66 C ATOM 537 O GLY A 35 -1.427 -6.652 -20.135 1.00 16.66 O ATOM 0 H GLY A 35 -3.767 -4.093 -17.491 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.602 -5.672 -17.792 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.246 -6.279 -17.803 1.00 16.66 H new ATOM 541 N ARG A 36 -3.343 -5.577 -20.593 1.00 16.66 N ATOM 542 CA ARG A 36 -3.272 -5.865 -22.018 1.00 16.66 C ATOM 543 C ARG A 36 -2.099 -5.103 -22.614 1.00 16.66 C ATOM 544 O ARG A 36 -1.434 -5.561 -23.542 1.00 16.66 O ATOM 545 CB ARG A 36 -4.565 -5.417 -22.710 1.00 16.66 C ATOM 546 CG ARG A 36 -5.762 -5.621 -21.769 1.00 16.66 C ATOM 547 CD ARG A 36 -6.119 -4.303 -21.073 1.00 50.00 C ATOM 548 NE ARG A 36 -7.422 -4.415 -20.427 1.00 50.00 N ATOM 549 CZ ARG A 36 -8.546 -4.204 -21.104 1.00 50.00 C ATOM 550 NH1 ARG A 36 -8.497 -3.878 -22.368 1.00 50.00 N ATOM 551 NH2 ARG A 36 -9.698 -4.321 -20.505 1.00 50.00 N ATOM 0 H ARG A 36 -4.160 -5.037 -20.307 1.00 16.66 H new ATOM 0 HA ARG A 36 -3.142 -6.937 -22.165 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.490 -4.367 -22.994 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.712 -5.986 -23.628 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -6.620 -5.986 -22.334 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -5.523 -6.381 -21.025 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -5.358 -4.055 -20.333 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -6.133 -3.491 -21.800 1.00 50.00 H new ATOM 0 HE ARG A 36 -7.471 -4.660 -19.438 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.596 -3.785 -22.836 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -9.360 -3.716 -22.887 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -9.736 -4.574 -19.518 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -10.561 -4.159 -21.024 1.00 50.00 H new ATOM 564 N CYS A 37 -1.874 -3.919 -22.056 1.00 16.66 N ATOM 565 CA CYS A 37 -0.804 -3.040 -22.498 1.00 16.66 C ATOM 566 C CYS A 37 0.552 -3.623 -22.141 1.00 16.66 C ATOM 567 O CYS A 37 1.459 -3.715 -22.970 1.00 16.66 O ATOM 568 CB CYS A 37 -0.972 -1.694 -21.794 1.00 16.66 C ATOM 569 SG CYS A 37 -0.357 -0.318 -22.842 1.00 16.66 S ATOM 0 H CYS A 37 -2.428 -3.544 -21.286 1.00 16.66 H new ATOM 0 HA CYS A 37 -0.855 -2.923 -23.581 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.024 -1.533 -21.557 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.430 -1.705 -20.848 1.00 16.66 H new ATOM 0 HG CYS A 37 0.462 0.420 -22.153 1.00 16.66 H new ATOM 574 N VAL A 38 0.661 -4.010 -20.888 1.00 16.66 N ATOM 575 CA VAL A 38 1.879 -4.589 -20.351 1.00 16.66 C ATOM 576 C VAL A 38 1.945 -6.072 -20.700 1.00 16.66 C ATOM 577 O VAL A 38 3.016 -6.680 -20.702 1.00 16.66 O ATOM 578 CB VAL A 38 1.868 -4.399 -18.826 1.00 16.66 C ATOM 579 CG1 VAL A 38 0.426 -4.323 -18.342 1.00 16.66 C ATOM 580 CG2 VAL A 38 2.520 -5.582 -18.133 1.00 16.66 C ATOM 0 H VAL A 38 -0.095 -3.932 -20.208 1.00 16.66 H new ATOM 0 HA VAL A 38 2.753 -4.099 -20.779 1.00 16.66 H new ATOM 0 HB VAL A 38 2.415 -3.485 -18.592 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.412 -4.188 -17.260 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.074 -3.480 -18.819 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -0.093 -5.246 -18.599 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.502 -5.427 -17.054 1.00 16.66 H new ATOM 0 HG22 VAL A 38 1.974 -6.493 -18.378 1.00 16.66 H new ATOM 0 HG23 VAL A 38 3.553 -5.676 -18.468 1.00 16.66 H new ATOM 590 N GLY A 39 0.780 -6.646 -20.970 1.00 16.66 N ATOM 591 CA GLY A 39 0.687 -8.063 -21.290 1.00 16.66 C ATOM 592 C GLY A 39 0.578 -8.872 -20.007 1.00 16.66 C ATOM 593 O GLY A 39 1.255 -9.886 -19.836 1.00 16.66 O ATOM 0 H GLY A 39 -0.113 -6.152 -20.974 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.182 -8.247 -21.922 1.00 16.66 H new ATOM 0 HA3 GLY A 39 1.565 -8.376 -21.855 1.00 16.66 H new ATOM 597 N ILE A 40 -0.268 -8.396 -19.095 1.00 16.66 N ATOM 598 CA ILE A 40 -0.452 -9.056 -17.807 1.00 16.66 C ATOM 599 C ILE A 40 -1.783 -9.780 -17.736 1.00 16.66 C ATOM 600 O ILE A 40 -2.697 -9.511 -18.514 1.00 16.66 O ATOM 601 CB ILE A 40 -0.384 -8.010 -16.669 1.00 16.66 C ATOM 602 CG1 ILE A 40 0.389 -8.585 -15.493 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.789 -7.638 -16.170 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.861 -8.717 -15.848 1.00 16.66 C ATOM 0 H ILE A 40 -0.835 -7.558 -19.225 1.00 16.66 H new ATOM 0 HA ILE A 40 0.346 -9.790 -17.694 1.00 16.66 H new ATOM 0 HB ILE A 40 0.108 -7.122 -17.066 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.274 -7.940 -14.622 1.00 16.66 H new ATOM 0 HG13 ILE A 40 -0.017 -9.560 -15.223 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.708 -6.901 -15.371 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.368 -7.219 -16.993 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.289 -8.530 -15.792 1.00 16.66 H new ATOM 0 HD11 ILE A 40 2.405 -9.130 -14.998 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.970 -9.381 -16.706 1.00 16.66 H new ATOM 0 HD13 ILE A 40 2.265 -7.735 -16.095 1.00 16.66 H new ATOM 616 N LEU A 41 -1.891 -10.661 -16.757 1.00 16.66 N ATOM 617 CA LEU A 41 -3.127 -11.377 -16.540 1.00 16.66 C ATOM 618 C LEU A 41 -4.205 -10.391 -16.171 1.00 16.66 C ATOM 619 O LEU A 41 -3.932 -9.229 -15.886 1.00 16.66 O ATOM 620 CB LEU A 41 -3.002 -12.411 -15.443 1.00 25.00 C ATOM 621 CG LEU A 41 -2.071 -13.548 -15.881 1.00 25.00 C ATOM 622 CD1 LEU A 41 -1.698 -14.398 -14.665 1.00 50.00 C ATOM 623 CD2 LEU A 41 -2.779 -14.434 -16.916 1.00 50.00 C ATOM 0 H LEU A 41 -1.141 -10.894 -16.106 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.377 -11.902 -17.462 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.615 -11.944 -14.537 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.986 -12.812 -15.199 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.171 -13.121 -16.324 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.036 -15.207 -14.975 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.190 -13.776 -13.928 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -2.602 -14.818 -14.224 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -2.112 -15.240 -17.223 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.681 -14.858 -16.475 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.047 -13.834 -17.786 1.00 50.00 H new ATOM 635 N GLN A 42 -5.430 -10.843 -16.205 1.00 16.66 N ATOM 636 CA GLN A 42 -6.532 -9.965 -15.898 1.00 16.66 C ATOM 637 C GLN A 42 -6.664 -9.758 -14.407 1.00 16.66 C ATOM 638 O GLN A 42 -6.674 -8.629 -13.918 1.00 16.66 O ATOM 639 CB GLN A 42 -7.828 -10.551 -16.426 1.00 16.66 C ATOM 640 CG GLN A 42 -8.901 -9.481 -16.334 1.00 16.66 C ATOM 641 CD GLN A 42 -8.774 -8.539 -17.524 1.00 25.00 C ATOM 642 OE1 GLN A 42 -7.669 -8.545 -18.222 1.00 25.00 O flip ATOM 643 NE2 GLN A 42 -9.700 -7.786 -17.829 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.690 -11.801 -16.439 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.334 -9.005 -16.374 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.705 -10.879 -17.458 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -8.114 -11.428 -15.845 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -9.889 -9.941 -16.323 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -8.798 -8.925 -15.402 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -10.560 -7.786 -17.280 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -9.607 -7.162 -18.631 1.00 25.00 H new ATOM 652 N SER A 43 -6.773 -10.858 -13.693 1.00 16.66 N ATOM 653 CA SER A 43 -6.913 -10.796 -12.261 1.00 16.66 C ATOM 654 C SER A 43 -5.609 -10.336 -11.627 1.00 16.66 C ATOM 655 O SER A 43 -5.587 -9.928 -10.467 1.00 16.66 O ATOM 656 CB SER A 43 -7.326 -12.163 -11.717 1.00 50.00 C ATOM 657 OG SER A 43 -8.550 -12.557 -12.323 1.00 50.00 O ATOM 0 H SER A 43 -6.767 -11.801 -14.082 1.00 16.66 H new ATOM 0 HA SER A 43 -7.690 -10.074 -12.009 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.550 -12.900 -11.924 1.00 50.00 H new ATOM 0 HB3 SER A 43 -7.441 -12.117 -10.634 1.00 50.00 H new ATOM 0 HG SER A 43 -8.818 -13.434 -11.978 1.00 50.00 H new ATOM 663 N GLU A 44 -4.519 -10.408 -12.393 1.00 16.66 N ATOM 664 CA GLU A 44 -3.223 -9.997 -11.872 1.00 16.66 C ATOM 665 C GLU A 44 -3.327 -8.680 -11.140 1.00 16.66 C ATOM 666 O GLU A 44 -2.460 -8.331 -10.362 1.00 16.66 O ATOM 667 CB GLU A 44 -2.137 -9.952 -12.953 1.00 16.66 C ATOM 668 CG GLU A 44 -1.151 -11.106 -12.679 1.00 16.66 C ATOM 669 CD GLU A 44 -0.054 -11.165 -13.731 1.00 25.00 C ATOM 670 OE1 GLU A 44 -0.291 -11.751 -14.773 1.00 50.00 O ATOM 671 OE2 GLU A 44 1.012 -10.629 -13.477 1.00 50.00 O ATOM 0 H GLU A 44 -4.510 -10.741 -13.357 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.914 -10.761 -11.158 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.580 -10.055 -13.944 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.618 -8.994 -12.934 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.704 -10.978 -11.693 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -1.692 -12.052 -12.663 1.00 16.66 H new ATOM 679 N ALA A 45 -4.386 -7.951 -11.386 1.00 16.66 N ATOM 680 CA ALA A 45 -4.564 -6.684 -10.721 1.00 16.66 C ATOM 681 C ALA A 45 -4.519 -6.854 -9.190 1.00 16.66 C ATOM 682 O ALA A 45 -3.708 -6.221 -8.519 1.00 16.66 O ATOM 683 CB ALA A 45 -5.907 -6.083 -11.151 1.00 25.00 C ATOM 0 H ALA A 45 -5.131 -8.208 -12.034 1.00 16.66 H new ATOM 0 HA ALA A 45 -3.752 -6.014 -11.004 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -6.052 -5.124 -10.654 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -5.911 -5.936 -12.231 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -6.714 -6.761 -10.874 1.00 25.00 H new ATOM 689 N GLU A 46 -5.413 -7.675 -8.635 1.00 16.66 N ATOM 690 CA GLU A 46 -5.471 -7.861 -7.174 1.00 16.66 C ATOM 691 C GLU A 46 -4.588 -8.983 -6.608 1.00 16.66 C ATOM 692 O GLU A 46 -3.998 -8.830 -5.538 1.00 16.66 O ATOM 693 CB GLU A 46 -6.923 -8.107 -6.752 1.00 25.00 C ATOM 694 CG GLU A 46 -7.035 -8.061 -5.224 1.00 25.00 C ATOM 695 CD GLU A 46 -6.791 -6.641 -4.725 1.00 25.00 C ATOM 696 OE1 GLU A 46 -6.398 -6.495 -3.581 1.00 50.00 O ATOM 697 OE2 GLU A 46 -7.001 -5.720 -5.497 1.00 50.00 O ATOM 0 H GLU A 46 -6.099 -8.216 -9.161 1.00 16.66 H new ATOM 0 HA GLU A 46 -5.069 -6.939 -6.755 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.573 -7.353 -7.196 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -7.259 -9.076 -7.121 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -8.023 -8.399 -4.913 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.310 -8.742 -4.777 1.00 25.00 H new ATOM 705 N LEU A 47 -4.564 -10.122 -7.274 1.00 16.66 N ATOM 706 CA LEU A 47 -3.827 -11.293 -6.780 1.00 16.66 C ATOM 707 C LEU A 47 -2.352 -11.040 -6.489 1.00 16.66 C ATOM 708 O LEU A 47 -1.775 -11.706 -5.630 1.00 16.66 O ATOM 709 CB LEU A 47 -3.957 -12.423 -7.791 1.00 16.66 C ATOM 710 CG LEU A 47 -3.623 -11.872 -9.178 1.00 16.66 C ATOM 711 CD1 LEU A 47 -2.099 -11.850 -9.389 1.00 16.66 C ATOM 712 CD2 LEU A 47 -4.304 -12.734 -10.243 1.00 16.66 C ATOM 0 H LEU A 47 -5.044 -10.272 -8.161 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.277 -11.554 -5.822 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -3.282 -13.240 -7.535 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.969 -12.829 -7.778 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.991 -10.849 -9.261 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.875 -11.456 -10.380 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.636 -11.216 -8.633 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.705 -12.863 -9.304 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -4.068 -12.344 -11.233 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -3.947 -13.761 -10.163 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -5.383 -12.713 -10.093 1.00 16.66 H new ATOM 724 N ILE A 48 -1.734 -10.104 -7.178 1.00 16.66 N ATOM 725 CA ILE A 48 -0.321 -9.835 -6.931 1.00 16.66 C ATOM 726 C ILE A 48 -0.171 -8.868 -5.782 1.00 16.66 C ATOM 727 O ILE A 48 -1.146 -8.321 -5.264 1.00 16.66 O ATOM 728 CB ILE A 48 0.367 -9.224 -8.153 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.596 -8.262 -8.821 1.00 25.00 C ATOM 730 CG2 ILE A 48 0.795 -10.301 -9.154 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.521 -6.892 -8.181 1.00 25.00 C ATOM 0 H ILE A 48 -2.168 -9.526 -7.897 1.00 16.66 H new ATOM 0 HA ILE A 48 0.147 -10.792 -6.700 1.00 16.66 H new ATOM 0 HB ILE A 48 1.265 -8.702 -7.824 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.362 -8.185 -9.883 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.613 -8.648 -8.746 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.280 -9.831 -10.009 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.492 -10.988 -8.674 1.00 25.00 H new ATOM 0 HG23 ILE A 48 -0.082 -10.852 -9.492 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.221 -6.220 -8.677 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.779 -6.969 -7.125 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.491 -6.499 -8.279 1.00 25.00 H new ATOM 743 N ASP A 49 1.066 -8.685 -5.386 1.00 25.00 N ATOM 744 CA ASP A 49 1.390 -7.807 -4.289 1.00 25.00 C ATOM 745 C ASP A 49 2.851 -7.392 -4.389 1.00 25.00 C ATOM 746 O ASP A 49 3.396 -6.722 -3.513 1.00 25.00 O ATOM 747 CB ASP A 49 1.114 -8.563 -3.010 1.00 25.00 C ATOM 748 CG ASP A 49 1.486 -7.719 -1.794 1.00 25.00 C ATOM 749 OD1 ASP A 49 2.594 -7.877 -1.307 1.00 50.00 O ATOM 750 OD2 ASP A 49 0.659 -6.931 -1.369 1.00 50.00 O ATOM 0 H ASP A 49 1.873 -9.139 -5.814 1.00 25.00 H new ATOM 0 HA ASP A 49 0.789 -6.898 -4.311 1.00 25.00 H new ATOM 0 HB2 ASP A 49 0.059 -8.834 -2.962 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.683 -9.493 -3.001 1.00 25.00 H new ATOM 756 N GLU A 50 3.453 -7.789 -5.502 1.00 16.66 N ATOM 757 CA GLU A 50 4.830 -7.474 -5.813 1.00 16.66 C ATOM 758 C GLU A 50 4.936 -7.346 -7.317 1.00 16.66 C ATOM 759 O GLU A 50 5.949 -7.697 -7.922 1.00 16.66 O ATOM 760 CB GLU A 50 5.771 -8.575 -5.307 1.00 50.00 C ATOM 761 CG GLU A 50 6.211 -8.251 -3.882 1.00 50.00 C ATOM 762 CD GLU A 50 7.132 -9.346 -3.358 1.00 50.00 C ATOM 763 OE1 GLU A 50 7.667 -9.177 -2.274 1.00 50.00 O ATOM 764 OE2 GLU A 50 7.291 -10.340 -4.047 1.00 50.00 O ATOM 0 H GLU A 50 2.988 -8.345 -6.219 1.00 16.66 H new ATOM 0 HA GLU A 50 5.123 -6.546 -5.323 1.00 16.66 H new ATOM 0 HB2 GLU A 50 5.266 -9.540 -5.333 1.00 50.00 H new ATOM 0 HB3 GLU A 50 6.641 -8.653 -5.959 1.00 50.00 H new ATOM 0 HG2 GLU A 50 6.726 -7.291 -3.861 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.338 -8.158 -3.236 1.00 50.00 H new ATOM 772 N TYR A 51 3.864 -6.837 -7.920 1.00 16.66 N ATOM 773 CA TYR A 51 3.838 -6.668 -9.350 1.00 16.66 C ATOM 774 C TYR A 51 4.849 -5.638 -9.758 1.00 16.66 C ATOM 775 O TYR A 51 5.096 -4.665 -9.052 1.00 16.66 O ATOM 776 CB TYR A 51 2.472 -6.201 -9.841 1.00 16.66 C ATOM 777 CG TYR A 51 2.659 -5.659 -11.238 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.110 -4.344 -11.419 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.427 -6.476 -12.347 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.321 -3.844 -12.708 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.640 -5.977 -13.636 1.00 16.66 C ATOM 782 CZ TYR A 51 3.086 -4.665 -13.817 1.00 16.66 C ATOM 783 OH TYR A 51 3.283 -4.180 -15.093 1.00 16.66 O ATOM 0 H TYR A 51 3.016 -6.541 -7.437 1.00 16.66 H new ATOM 0 HA TYR A 51 4.064 -7.638 -9.792 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.761 -7.027 -9.841 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.068 -5.433 -9.181 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.295 -3.715 -10.561 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.084 -7.491 -12.209 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.664 -2.829 -12.847 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.459 -6.607 -14.494 1.00 16.66 H new ATOM 0 HH TYR A 51 3.222 -3.202 -15.084 1.00 16.66 H new ATOM 793 N VAL A 52 5.401 -5.850 -10.925 1.00 16.66 N ATOM 794 CA VAL A 52 6.366 -4.928 -11.473 1.00 16.66 C ATOM 795 C VAL A 52 6.048 -4.667 -12.926 1.00 16.66 C ATOM 796 O VAL A 52 5.404 -5.478 -13.588 1.00 16.66 O ATOM 797 CB VAL A 52 7.780 -5.455 -11.328 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.731 -4.330 -11.749 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.023 -5.871 -9.860 1.00 50.00 C ATOM 0 H VAL A 52 5.199 -6.656 -11.517 1.00 16.66 H new ATOM 0 HA VAL A 52 6.305 -3.994 -10.914 1.00 16.66 H new ATOM 0 HB VAL A 52 7.947 -6.332 -11.954 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.762 -4.672 -11.658 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.531 -4.052 -12.784 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.578 -3.464 -11.105 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.039 -6.250 -9.753 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.888 -5.007 -9.210 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.314 -6.650 -9.580 1.00 50.00 H new ATOM 809 N CYS A 53 6.494 -3.529 -13.417 1.00 16.66 N ATOM 810 CA CYS A 53 6.249 -3.158 -14.760 1.00 16.66 C ATOM 811 C CYS A 53 7.155 -3.911 -15.671 1.00 16.66 C ATOM 812 O CYS A 53 8.207 -4.403 -15.267 1.00 16.66 O ATOM 813 CB CYS A 53 6.446 -1.663 -14.945 1.00 16.66 C ATOM 814 SG CYS A 53 8.038 -1.066 -14.186 1.00 16.66 S ATOM 0 H CYS A 53 7.034 -2.849 -12.882 1.00 16.66 H new ATOM 0 HA CYS A 53 5.216 -3.403 -15.005 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.441 -1.426 -16.009 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.608 -1.129 -14.496 1.00 16.66 H new ATOM 0 HG CYS A 53 8.014 -1.278 -12.904 1.00 16.66 H new ATOM 819 N PRO A 54 6.763 -4.019 -16.881 1.00 16.66 N ATOM 820 CA PRO A 54 7.545 -4.742 -17.887 1.00 16.66 C ATOM 821 C PRO A 54 8.688 -3.883 -18.399 1.00 16.66 C ATOM 822 O PRO A 54 9.743 -4.388 -18.784 1.00 16.66 O ATOM 823 CB PRO A 54 6.489 -5.012 -18.923 1.00 16.66 C ATOM 824 CG PRO A 54 5.656 -3.792 -18.926 1.00 16.66 C ATOM 825 CD PRO A 54 5.519 -3.452 -17.457 1.00 16.66 C ATOM 0 HA PRO A 54 8.042 -5.647 -17.538 1.00 16.66 H new ATOM 0 HB2 PRO A 54 6.931 -5.194 -19.903 1.00 16.66 H new ATOM 0 HB3 PRO A 54 5.901 -5.894 -18.670 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.131 -2.984 -19.482 1.00 16.66 H new ATOM 0 HG3 PRO A 54 4.685 -3.970 -19.389 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.449 -2.377 -17.294 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.627 -3.900 -17.018 1.00 16.66 H new ATOM 833 N GLN A 55 8.478 -2.576 -18.348 1.00 16.66 N ATOM 834 CA GLN A 55 9.505 -1.636 -18.753 1.00 16.66 C ATOM 835 C GLN A 55 10.594 -1.639 -17.691 1.00 16.66 C ATOM 836 O GLN A 55 11.775 -1.454 -17.982 1.00 16.66 O ATOM 837 CB GLN A 55 8.913 -0.230 -18.894 1.00 16.66 C ATOM 838 CG GLN A 55 9.958 0.708 -19.502 1.00 16.66 C ATOM 839 CD GLN A 55 10.169 0.368 -20.973 1.00 50.00 C ATOM 840 OE1 GLN A 55 9.205 0.157 -21.709 1.00 50.00 O ATOM 841 NE2 GLN A 55 11.383 0.305 -21.449 1.00 50.00 N ATOM 0 H GLN A 55 7.609 -2.146 -18.031 1.00 16.66 H new ATOM 0 HA GLN A 55 9.918 -1.928 -19.719 1.00 16.66 H new ATOM 0 HB2 GLN A 55 8.025 -0.260 -19.526 1.00 16.66 H new ATOM 0 HB3 GLN A 55 8.598 0.143 -17.919 1.00 16.66 H new ATOM 0 HG2 GLN A 55 9.632 1.743 -19.402 1.00 16.66 H new ATOM 0 HG3 GLN A 55 10.900 0.617 -18.960 1.00 16.66 H new ATOM 0 HE21 GLN A 55 12.180 0.480 -20.837 1.00 50.00 H new ATOM 0 HE22 GLN A 55 11.534 0.081 -22.432 1.00 50.00 H new ATOM 850 N CYS A 56 10.163 -1.860 -16.450 1.00 16.66 N ATOM 851 CA CYS A 56 11.078 -1.900 -15.319 1.00 16.66 C ATOM 852 C CYS A 56 12.035 -3.082 -15.445 1.00 16.66 C ATOM 853 O CYS A 56 13.221 -2.974 -15.134 1.00 16.66 O ATOM 854 CB CYS A 56 10.297 -2.064 -14.014 1.00 16.66 C ATOM 855 SG CYS A 56 8.732 -1.093 -14.044 1.00 16.66 S ATOM 0 H CYS A 56 9.185 -2.014 -16.206 1.00 16.66 H new ATOM 0 HA CYS A 56 11.638 -0.965 -15.312 1.00 16.66 H new ATOM 0 HB2 CYS A 56 10.070 -3.118 -13.853 1.00 16.66 H new ATOM 0 HB3 CYS A 56 10.913 -1.739 -13.176 1.00 16.66 H new ATOM 0 HG CYS A 56 8.629 -0.471 -15.181 1.00 16.66 H new ATOM 860 N GLN A 57 11.498 -4.215 -15.887 1.00 16.66 N ATOM 861 CA GLN A 57 12.298 -5.425 -16.032 1.00 16.66 C ATOM 862 C GLN A 57 13.532 -5.163 -16.889 1.00 16.66 C ATOM 863 O GLN A 57 14.549 -5.841 -16.754 1.00 16.66 O ATOM 864 CB GLN A 57 11.454 -6.541 -16.651 1.00 25.00 C ATOM 865 CG GLN A 57 10.372 -6.972 -15.661 1.00 25.00 C ATOM 866 CD GLN A 57 9.599 -8.164 -16.219 1.00 50.00 C ATOM 867 OE1 GLN A 57 8.353 -8.013 -16.578 1.00 50.00 O flip ATOM 868 NE2 GLN A 57 10.143 -9.262 -16.327 1.00 50.00 N flip ATOM 0 H GLN A 57 10.518 -4.320 -16.149 1.00 16.66 H new ATOM 0 HA GLN A 57 12.631 -5.736 -15.042 1.00 16.66 H new ATOM 0 HB2 GLN A 57 10.997 -6.194 -17.578 1.00 25.00 H new ATOM 0 HB3 GLN A 57 12.087 -7.391 -16.907 1.00 25.00 H new ATOM 0 HG2 GLN A 57 10.826 -7.237 -14.706 1.00 25.00 H new ATOM 0 HG3 GLN A 57 9.690 -6.143 -15.471 1.00 25.00 H new ATOM 0 HE21 GLN A 57 11.117 -9.379 -16.046 1.00 50.00 H new ATOM 0 HE22 GLN A 57 9.620 -10.056 -16.697 1.00 50.00 H new ATOM 877 N SER A 58 13.440 -4.177 -17.771 1.00 25.00 N ATOM 878 CA SER A 58 14.567 -3.844 -18.632 1.00 25.00 C ATOM 879 C SER A 58 15.746 -3.342 -17.799 1.00 25.00 C ATOM 880 O SER A 58 16.901 -3.468 -18.204 1.00 25.00 O ATOM 881 CB SER A 58 14.157 -2.768 -19.638 1.00 50.00 C ATOM 882 OG SER A 58 13.937 -1.543 -18.954 1.00 50.00 O ATOM 0 H SER A 58 12.610 -3.601 -17.909 1.00 25.00 H new ATOM 0 HA SER A 58 14.870 -4.744 -19.167 1.00 25.00 H new ATOM 0 HB2 SER A 58 14.935 -2.642 -20.391 1.00 50.00 H new ATOM 0 HB3 SER A 58 13.252 -3.072 -20.163 1.00 50.00 H new ATOM 0 HG SER A 58 12.979 -1.435 -18.776 1.00 50.00 H new ATOM 888 N THR A 59 15.444 -2.765 -16.635 1.00 50.00 N ATOM 889 CA THR A 59 16.487 -2.237 -15.755 1.00 50.00 C ATOM 890 C THR A 59 16.871 -3.247 -14.674 1.00 50.00 C ATOM 891 O THR A 59 17.982 -3.778 -14.678 1.00 50.00 O ATOM 892 CB THR A 59 16.003 -0.942 -15.095 1.00 50.00 C ATOM 893 OG1 THR A 59 15.463 -0.080 -16.087 1.00 50.00 O ATOM 894 CG2 THR A 59 17.180 -0.247 -14.404 1.00 50.00 C ATOM 0 H THR A 59 14.494 -2.652 -16.282 1.00 50.00 H new ATOM 0 HA THR A 59 17.369 -2.037 -16.364 1.00 50.00 H new ATOM 0 HB THR A 59 15.236 -1.176 -14.357 1.00 50.00 H new ATOM 0 HG1 THR A 59 15.151 0.748 -15.666 1.00 50.00 H new ATOM 0 HG21 THR A 59 16.834 0.674 -13.935 1.00 50.00 H new ATOM 0 HG22 THR A 59 17.597 -0.907 -13.643 1.00 50.00 H new ATOM 0 HG23 THR A 59 17.948 -0.013 -15.141 1.00 50.00 H new ATOM 902 N GLU A 60 15.953 -3.494 -13.740 1.00 50.00 N ATOM 903 CA GLU A 60 16.214 -4.429 -12.645 1.00 50.00 C ATOM 904 C GLU A 60 17.433 -3.990 -11.840 1.00 50.00 C ATOM 905 O GLU A 60 17.408 -2.954 -11.174 1.00 50.00 O ATOM 906 CB GLU A 60 16.438 -5.841 -13.188 1.00 50.00 C ATOM 907 CG GLU A 60 15.130 -6.374 -13.772 1.00 50.00 C ATOM 908 CD GLU A 60 15.331 -7.791 -14.297 1.00 50.00 C ATOM 909 OE1 GLU A 60 16.469 -8.225 -14.354 1.00 50.00 O ATOM 910 OE2 GLU A 60 14.342 -8.422 -14.634 1.00 50.00 O ATOM 0 H GLU A 60 15.029 -3.064 -13.719 1.00 50.00 H new ATOM 0 HA GLU A 60 15.342 -4.433 -11.991 1.00 50.00 H new ATOM 0 HB2 GLU A 60 17.213 -5.829 -13.954 1.00 50.00 H new ATOM 0 HB3 GLU A 60 16.788 -6.498 -12.391 1.00 50.00 H new ATOM 0 HG2 GLU A 60 14.352 -6.367 -13.008 1.00 50.00 H new ATOM 0 HG3 GLU A 60 14.791 -5.724 -14.578 1.00 50.00 H new ATOM 918 N ASP A 61 18.498 -4.784 -11.900 1.00 50.00 N ATOM 919 CA ASP A 61 19.718 -4.467 -11.168 1.00 50.00 C ATOM 920 C ASP A 61 19.419 -4.277 -9.684 1.00 50.00 C ATOM 921 O ASP A 61 19.082 -3.179 -9.245 1.00 50.00 O ATOM 922 CB ASP A 61 20.354 -3.196 -11.732 1.00 50.00 C ATOM 923 CG ASP A 61 20.892 -3.460 -13.133 1.00 50.00 C ATOM 924 OD1 ASP A 61 20.962 -4.619 -13.510 1.00 50.00 O ATOM 925 OD2 ASP A 61 21.229 -2.502 -13.809 1.00 50.00 O ATOM 0 H ASP A 61 18.541 -5.646 -12.444 1.00 50.00 H new ATOM 0 HA ASP A 61 20.413 -5.299 -11.283 1.00 50.00 H new ATOM 0 HB2 ASP A 61 19.617 -2.393 -11.762 1.00 50.00 H new ATOM 0 HB3 ASP A 61 21.162 -2.863 -11.080 1.00 50.00 H new ATOM 931 N ALA A 62 19.545 -5.358 -8.919 1.00 50.00 N ATOM 932 CA ALA A 62 19.284 -5.305 -7.484 1.00 50.00 C ATOM 933 C ALA A 62 17.785 -5.213 -7.214 1.00 50.00 C ATOM 934 O ALA A 62 17.209 -6.219 -6.832 1.00 0.00 O ATOM 935 CB ALA A 62 19.996 -4.097 -6.866 1.00 50.00 C ATOM 936 OXT ALA A 62 17.235 -4.140 -7.393 1.00 0.00 O ATOM 0 H ALA A 62 19.824 -6.276 -9.266 1.00 50.00 H new ATOM 0 HA ALA A 62 19.666 -6.220 -7.030 1.00 50.00 H new ATOM 0 HB1 ALA A 62 19.796 -4.065 -5.795 1.00 50.00 H new ATOM 0 HB2 ALA A 62 21.070 -4.183 -7.032 1.00 50.00 H new ATOM 0 HB3 ALA A 62 19.630 -3.182 -7.331 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 3.774 -3.131 -3.489 1.00 0.00 N ATOM 944 CA ALA B 1 3.253 -3.146 -4.885 1.00 0.00 C ATOM 945 C ALA B 1 2.401 -1.902 -5.120 1.00 0.00 C ATOM 946 O ALA B 1 1.582 -1.529 -4.280 1.00 0.00 O ATOM 947 CB ALA B 1 2.413 -4.413 -5.099 1.00 0.00 C ATOM 0 H1 ALA B 1 3.721 -4.089 -3.088 1.00 0.00 H new ATOM 0 H2 ALA B 1 4.764 -2.811 -3.491 1.00 0.00 H new ATOM 0 H3 ALA B 1 3.202 -2.482 -2.912 1.00 0.00 H new ATOM 0 HA ALA B 1 4.083 -3.146 -5.592 1.00 0.00 H new ATOM 0 HB1 ALA B 1 2.030 -4.428 -6.119 1.00 0.00 H new ATOM 0 HB2 ALA B 1 3.033 -5.293 -4.932 1.00 0.00 H new ATOM 0 HB3 ALA B 1 1.578 -4.419 -4.398 1.00 0.00 H new ATOM 954 N ARG B 2 2.601 -1.265 -6.271 1.00 0.00 N ATOM 955 CA ARG B 2 1.847 -0.064 -6.613 1.00 0.00 C ATOM 956 C ARG B 2 0.711 -0.384 -7.579 1.00 0.00 C ATOM 957 O ARG B 2 0.371 0.427 -8.440 1.00 0.00 O ATOM 958 CB ARG B 2 2.770 0.983 -7.237 1.00 0.00 C ATOM 959 CG ARG B 2 3.687 1.568 -6.162 1.00 0.00 C ATOM 960 CD ARG B 2 4.448 2.758 -6.745 1.00 0.00 C ATOM 961 NE ARG B 2 5.465 2.302 -7.685 1.00 0.00 N ATOM 962 CZ ARG B 2 6.739 2.172 -7.322 1.00 0.00 C ATOM 963 NH1 ARG B 2 7.101 2.418 -6.092 1.00 0.00 N ATOM 964 NH2 ARG B 2 7.626 1.793 -8.197 1.00 0.00 N ATOM 0 H ARG B 2 3.275 -1.559 -6.978 1.00 0.00 H new ATOM 0 HA ARG B 2 1.419 0.333 -5.693 1.00 0.00 H new ATOM 0 HB2 ARG B 2 3.366 0.530 -8.030 1.00 0.00 H new ATOM 0 HB3 ARG B 2 2.179 1.776 -7.695 1.00 0.00 H new ATOM 0 HG2 ARG B 2 3.101 1.883 -5.299 1.00 0.00 H new ATOM 0 HG3 ARG B 2 4.387 0.809 -5.812 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.753 3.430 -7.249 1.00 0.00 H new ATOM 0 HD3 ARG B 2 4.916 3.327 -5.942 1.00 0.00 H new ATOM 0 HE ARG B 2 5.194 2.078 -8.642 1.00 0.00 H new ATOM 0 HH11 ARG B 2 6.406 2.711 -5.405 1.00 0.00 H new ATOM 0 HH12 ARG B 2 8.078 2.317 -5.818 1.00 0.00 H new ATOM 0 HH21 ARG B 2 7.344 1.597 -9.157 1.00 0.00 H new ATOM 0 HH22 ARG B 2 8.603 1.692 -7.922 1.00 0.00 H new ATOM 977 N THR B 3 0.123 -1.563 -7.426 1.00 0.00 N ATOM 978 CA THR B 3 -0.980 -1.965 -8.290 1.00 0.00 C ATOM 979 C THR B 3 -2.157 -1.016 -8.092 1.00 0.00 C ATOM 980 O THR B 3 -2.468 -0.636 -6.964 1.00 0.00 O ATOM 981 CB THR B 3 -1.410 -3.393 -7.945 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.264 -4.230 -7.937 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.419 -3.916 -8.982 1.00 0.00 C ATOM 0 H THR B 3 0.387 -2.251 -6.721 1.00 0.00 H new ATOM 0 HA THR B 3 -0.655 -1.927 -9.330 1.00 0.00 H new ATOM 0 HB THR B 3 -1.885 -3.396 -6.964 1.00 0.00 H new ATOM 0 HG1 THR B 3 -0.063 -4.501 -7.017 1.00 0.00 H new ATOM 0 HG21 THR B 3 -2.714 -4.932 -8.722 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.299 -3.273 -8.990 1.00 0.00 H new ATOM 0 HG23 THR B 3 -1.959 -3.914 -9.970 1.00 0.00 H new HETATM 991 N M3L B 4 -2.811 -0.634 -9.185 1.00 0.00 N HETATM 992 CA M3L B 4 -3.949 0.275 -9.090 1.00 0.00 C HETATM 993 CB M3L B 4 -3.510 1.737 -9.341 1.00 0.00 C HETATM 994 CG M3L B 4 -2.294 1.812 -10.271 1.00 0.00 C HETATM 995 CD M3L B 4 -2.707 2.385 -11.630 1.00 0.00 C HETATM 996 CE M3L B 4 -2.679 3.919 -11.620 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.336 4.477 -12.866 1.00 0.00 N HETATM 998 C M3L B 4 -5.049 -0.145 -10.067 1.00 0.00 C HETATM 999 O M3L B 4 -5.165 0.384 -11.171 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -4.808 4.419 -12.712 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -2.964 3.715 -14.108 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -2.918 5.899 -13.037 1.00 0.00 C HETATM 0 HM33 M3L B 4 -3.229 6.477 -12.167 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -1.834 5.950 -13.138 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -3.385 6.311 -13.932 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -1.884 3.758 -14.252 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -3.275 2.675 -14.004 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -3.463 4.158 -14.970 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -5.118 3.384 -12.569 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -5.107 5.010 -11.847 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -5.284 4.820 -13.607 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -1.522 2.437 -9.823 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -1.864 0.819 -10.402 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -3.194 4.291 -10.734 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -1.648 4.268 -11.559 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -2.036 2.012 -12.404 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -3.709 2.039 -11.884 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -4.338 2.295 -9.778 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -3.271 2.214 -8.390 1.00 0.00 H new HETATM 0 HA M3L B 4 -4.351 0.219 -8.079 1.00 0.00 H new ATOM 1022 N GLN B 5 -5.855 -1.117 -9.639 1.00 0.00 N ATOM 1023 CA GLN B 5 -6.947 -1.630 -10.461 1.00 0.00 C ATOM 1024 C GLN B 5 -7.945 -0.526 -10.801 1.00 0.00 C ATOM 1025 O GLN B 5 -7.556 0.600 -11.107 1.00 0.00 O ATOM 1026 CB GLN B 5 -7.659 -2.766 -9.717 1.00 0.00 C ATOM 1027 CG GLN B 5 -8.173 -2.262 -8.358 1.00 0.00 C ATOM 1028 CD GLN B 5 -7.358 -2.875 -7.220 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -6.111 -2.525 -7.060 1.00 0.00 O flip ATOM 1030 NE2 GLN B 5 -7.872 -3.694 -6.458 1.00 0.00 N flip ATOM 0 H GLN B 5 -5.771 -1.564 -8.726 1.00 0.00 H new ATOM 0 HA GLN B 5 -6.529 -2.007 -11.394 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -8.491 -3.138 -10.315 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -6.974 -3.601 -9.569 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -8.106 -1.175 -8.317 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -9.225 -2.521 -8.241 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -8.847 -3.966 -6.584 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -7.323 -4.100 -5.700 1.00 0.00 H new ATOM 1039 N THR B 6 -9.232 -0.863 -10.751 1.00 0.00 N ATOM 1040 CA THR B 6 -10.282 0.103 -11.065 1.00 0.00 C ATOM 1041 C THR B 6 -11.331 0.161 -9.958 1.00 0.00 C ATOM 1042 O THR B 6 -11.480 -0.776 -9.174 1.00 0.00 O ATOM 1043 CB THR B 6 -10.961 -0.276 -12.385 1.00 0.00 C ATOM 1044 OG1 THR B 6 -11.758 0.810 -12.833 1.00 0.00 O ATOM 1045 CG2 THR B 6 -11.850 -1.507 -12.181 1.00 0.00 C ATOM 0 H THR B 6 -9.571 -1.791 -10.498 1.00 0.00 H new ATOM 0 HA THR B 6 -9.817 1.085 -11.154 1.00 0.00 H new ATOM 0 HB THR B 6 -10.197 -0.505 -13.128 1.00 0.00 H new ATOM 0 HG1 THR B 6 -11.454 1.637 -12.404 1.00 0.00 H new ATOM 0 HG21 THR B 6 -12.329 -1.770 -13.124 1.00 0.00 H new ATOM 0 HG22 THR B 6 -11.241 -2.343 -11.838 1.00 0.00 H new ATOM 0 HG23 THR B 6 -12.614 -1.285 -11.436 1.00 0.00 H new ATOM 1053 N ALA B 7 -12.054 1.276 -9.908 1.00 0.00 N ATOM 1054 CA ALA B 7 -13.095 1.469 -8.905 1.00 0.00 C ATOM 1055 C ALA B 7 -14.106 2.504 -9.394 1.00 0.00 C ATOM 1056 O ALA B 7 -13.822 3.266 -10.319 1.00 0.00 O ATOM 1057 CB ALA B 7 -12.471 1.935 -7.589 1.00 0.00 C ATOM 0 H ALA B 7 -11.938 2.059 -10.551 1.00 0.00 H new ATOM 0 HA ALA B 7 -13.608 0.521 -8.741 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -13.255 2.077 -6.845 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -11.766 1.183 -7.234 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -11.947 2.877 -7.748 1.00 0.00 H new ATOM 1063 N ARG B 8 -15.286 2.522 -8.780 1.00 0.00 N ATOM 1064 CA ARG B 8 -16.328 3.467 -9.175 1.00 0.00 C ATOM 1065 C ARG B 8 -16.686 3.266 -10.646 1.00 0.00 C ATOM 1066 O ARG B 8 -15.843 3.434 -11.527 1.00 0.00 O ATOM 1067 CB ARG B 8 -15.842 4.906 -8.952 1.00 0.00 C ATOM 1068 CG ARG B 8 -16.978 5.904 -9.225 1.00 0.00 C ATOM 1069 CD ARG B 8 -17.900 6.000 -8.004 1.00 0.00 C ATOM 1070 NE ARG B 8 -18.987 6.937 -8.268 1.00 0.00 N ATOM 1071 CZ ARG B 8 -18.806 8.250 -8.158 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -17.642 8.721 -7.807 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -19.793 9.068 -8.401 1.00 0.00 N ATOM 0 H ARG B 8 -15.544 1.900 -8.014 1.00 0.00 H new ATOM 0 HA ARG B 8 -17.214 3.290 -8.565 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -15.486 5.022 -7.928 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -14.998 5.117 -9.609 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -16.563 6.885 -9.455 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -17.549 5.587 -10.098 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -18.307 5.017 -7.768 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -17.331 6.327 -7.134 1.00 0.00 H new ATOM 0 HE ARG B 8 -19.902 6.579 -8.542 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -16.870 8.082 -7.617 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -17.504 9.728 -7.723 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -20.704 8.701 -8.675 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -19.654 10.075 -8.316 1.00 0.00 H new ATOM 1086 N LYS B 9 -17.939 2.901 -10.904 1.00 0.00 N ATOM 1087 CA LYS B 9 -18.391 2.673 -12.275 1.00 0.00 C ATOM 1088 C LYS B 9 -19.049 3.928 -12.843 1.00 0.00 C ATOM 1089 O LYS B 9 -20.030 4.430 -12.294 1.00 0.00 O ATOM 1090 CB LYS B 9 -19.392 1.516 -12.303 1.00 0.00 C ATOM 1091 CG LYS B 9 -18.705 0.238 -11.820 1.00 0.00 C ATOM 1092 CD LYS B 9 -19.670 -0.945 -11.958 1.00 0.00 C ATOM 1093 CE LYS B 9 -19.048 -2.203 -11.333 1.00 0.00 C ATOM 1094 NZ LYS B 9 -19.007 -3.292 -12.349 1.00 0.00 N ATOM 0 H LYS B 9 -18.654 2.758 -10.190 1.00 0.00 H new ATOM 0 HA LYS B 9 -17.524 2.425 -12.887 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -20.247 1.745 -11.667 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -19.775 1.376 -13.314 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -17.803 0.055 -12.403 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -18.396 0.349 -10.781 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -20.615 -0.714 -11.467 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -19.893 -1.123 -13.010 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -18.041 -1.985 -10.976 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -19.631 -2.519 -10.468 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -18.586 -4.144 -11.927 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -19.973 -3.505 -12.669 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -18.433 -2.988 -13.161 1.00 0.00 H new ATOM 1107 N SER B 10 -18.507 4.421 -13.952 1.00 0.00 N ATOM 1108 CA SER B 10 -19.052 5.612 -14.595 1.00 0.00 C ATOM 1109 C SER B 10 -20.416 5.314 -15.211 1.00 0.00 C ATOM 1110 O SER B 10 -21.250 6.206 -15.360 1.00 0.00 O ATOM 1111 CB SER B 10 -18.097 6.102 -15.681 1.00 0.00 C ATOM 1112 OG SER B 10 -18.088 5.172 -16.755 1.00 0.00 O ATOM 0 H SER B 10 -17.696 4.018 -14.422 1.00 0.00 H new ATOM 0 HA SER B 10 -19.170 6.387 -13.838 1.00 0.00 H new ATOM 0 HB2 SER B 10 -18.408 7.084 -16.038 1.00 0.00 H new ATOM 0 HB3 SER B 10 -17.092 6.214 -15.274 1.00 0.00 H new ATOM 0 HG SER B 10 -17.477 5.485 -17.454 1.00 0.00 H new ATOM 1118 N THR B 11 -20.630 4.051 -15.570 1.00 0.00 N ATOM 1119 CA THR B 11 -21.892 3.635 -16.175 1.00 0.00 C ATOM 1120 C THR B 11 -22.339 4.633 -17.240 1.00 0.00 C ATOM 1121 O THR B 11 -22.046 4.463 -18.424 1.00 0.00 O ATOM 1122 CB THR B 11 -22.974 3.508 -15.101 1.00 0.00 C ATOM 1123 OG1 THR B 11 -22.559 2.565 -14.124 1.00 0.00 O ATOM 1124 CG2 THR B 11 -24.280 3.041 -15.743 1.00 0.00 C ATOM 0 H THR B 11 -19.949 3.301 -15.453 1.00 0.00 H new ATOM 0 HA THR B 11 -21.738 2.666 -16.649 1.00 0.00 H new ATOM 0 HB THR B 11 -23.132 4.477 -14.627 1.00 0.00 H new ATOM 0 HG1 THR B 11 -23.250 2.483 -13.434 1.00 0.00 H new ATOM 0 HG21 THR B 11 -25.050 2.951 -14.977 1.00 0.00 H new ATOM 0 HG22 THR B 11 -24.597 3.766 -16.492 1.00 0.00 H new ATOM 0 HG23 THR B 11 -24.126 2.072 -16.218 1.00 0.00 H new ATOM 1132 N GLY B 12 -23.054 5.671 -16.815 1.00 0.00 N ATOM 1133 CA GLY B 12 -23.537 6.686 -17.746 1.00 0.00 C ATOM 1134 C GLY B 12 -24.860 6.260 -18.370 1.00 0.00 C ATOM 1135 O GLY B 12 -25.537 5.367 -17.860 1.00 0.00 O ATOM 0 H GLY B 12 -23.310 5.831 -15.841 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -23.664 7.634 -17.224 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -22.796 6.850 -18.529 1.00 0.00 H new ATOM 1139 N GLY B 13 -25.227 6.901 -19.476 1.00 0.00 N ATOM 1140 CA GLY B 13 -26.474 6.572 -20.155 1.00 0.00 C ATOM 1141 C GLY B 13 -26.519 5.090 -20.514 1.00 0.00 C ATOM 1142 O GLY B 13 -25.640 4.582 -21.210 1.00 0.00 O ATOM 0 H GLY B 13 -24.684 7.644 -19.917 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -27.319 6.822 -19.514 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -26.571 7.173 -21.059 1.00 0.00 H new ATOM 1146 N LYS B 14 -27.549 4.401 -20.031 1.00 0.00 N ATOM 1147 CA LYS B 14 -27.699 2.977 -20.305 1.00 0.00 C ATOM 1148 C LYS B 14 -27.877 2.728 -21.799 1.00 0.00 C ATOM 1149 O LYS B 14 -27.379 1.739 -22.337 1.00 0.00 O ATOM 1150 CB LYS B 14 -28.904 2.423 -19.543 1.00 0.00 C ATOM 1151 CG LYS B 14 -30.182 3.101 -20.042 1.00 0.00 C ATOM 1152 CD LYS B 14 -31.360 2.682 -19.159 1.00 0.00 C ATOM 1153 CE LYS B 14 -31.562 1.168 -19.253 1.00 0.00 C ATOM 1154 NZ LYS B 14 -32.966 0.828 -18.885 1.00 0.00 N ATOM 0 H LYS B 14 -28.287 4.803 -19.452 1.00 0.00 H new ATOM 0 HA LYS B 14 -26.794 2.468 -19.974 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -28.973 1.345 -19.686 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -28.782 2.596 -18.474 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -30.064 4.184 -20.020 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -30.373 2.823 -21.078 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -31.172 2.970 -18.125 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -32.266 3.200 -19.475 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -31.347 0.824 -20.265 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -30.867 0.656 -18.588 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -33.102 -0.201 -18.949 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -33.156 1.142 -17.912 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -33.621 1.305 -19.537 1.00 0.00 H new ATOM 1167 N ALA B 15 -28.587 3.634 -22.464 1.00 0.00 N ATOM 1168 CA ALA B 15 -28.825 3.503 -23.899 1.00 0.00 C ATOM 1169 C ALA B 15 -29.709 4.641 -24.401 1.00 0.00 C ATOM 1170 O ALA B 15 -30.913 4.546 -24.234 1.00 0.00 O ATOM 1171 CB ALA B 15 -29.495 2.159 -24.197 1.00 0.00 C ATOM 1172 OXT ALA B 15 -29.167 5.590 -24.943 1.00 0.00 O ATOM 0 H ALA B 15 -29.005 4.461 -22.037 1.00 0.00 H new ATOM 0 HA ALA B 15 -27.866 3.551 -24.414 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -29.669 2.069 -25.269 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -28.847 1.348 -23.865 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -30.447 2.102 -23.669 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 8.415 -1.354 -12.880 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 -1.484 0.155 -23.224 1.00 0.00 ZN