USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 287 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 9 CYS SG : rot 173:sc= -0.233 USER MOD Set 1.2: A 14 CYS SG : rot 17:sc= 0.495 USER MOD Set 1.3: A 16 GLN : amide:sc= 0.113 K(o=-0.95,f=-9.5!) USER MOD Set 1.4: A 27 HIS : no HD1:sc= -0.544! K(o=-0.95!,f=-3.4) USER MOD Set 1.5: A 31 HIS : no HD1:sc= -0.778! C(o=-0.95!,f=-9.9!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 163:sc= 2.05 (180deg=1.41) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 154:sc= 1.19 (180deg=0.711) USER MOD Single : A 10 THR OG1 : rot 77:sc= 0.639 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.341 X(o=-0.34,f=-0.58) USER MOD Single : A 23 HIS : no HE2:sc= -0.243 K(o=-0.24,f=-2.4!) USER MOD Single : A 28 LYS NZ :NH3+ 179:sc= 0.62 (180deg=0.592) USER MOD Single : A 29 HIS : no HD1:sc= -0.0159 X(o=-0.016,f=-0.42) USER MOD Single : A 30 LYS NZ :NH3+ -164:sc= 1.04 (180deg=0.462) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.033 USER MOD Single : A 36 LYS NZ :NH3+ -170:sc= 2.78 (180deg=2.43) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.288 5.546 10.235 1.00 5.74 N ATOM 2 CA MET A 1 -12.085 6.738 10.582 1.00 5.54 C ATOM 3 C MET A 1 -13.475 6.591 9.968 1.00 6.16 C ATOM 4 O MET A 1 -14.258 5.764 10.427 1.00 6.04 O ATOM 5 CB MET A 1 -11.392 8.025 10.096 1.00 6.67 C ATOM 6 CG MET A 1 -10.063 8.229 10.835 1.00 8.39 C ATOM 7 SD MET A 1 -8.662 7.350 10.095 1.00 8.08 S ATOM 8 CE MET A 1 -7.366 7.842 11.257 1.00 7.44 C ATOM 0 H1 MET A 1 -10.279 5.747 10.387 1.00 5.74 H new ATOM 0 H2 MET A 1 -11.577 4.748 10.836 1.00 5.74 H new ATOM 0 H3 MET A 1 -11.445 5.302 9.236 1.00 5.74 H new ATOM 0 HA MET A 1 -12.176 6.816 11.665 1.00 5.54 H new ATOM 0 HB2 MET A 1 -11.213 7.966 9.022 1.00 6.67 H new ATOM 0 HB3 MET A 1 -12.044 8.882 10.264 1.00 6.67 H new ATOM 0 HG2 MET A 1 -9.835 9.295 10.863 1.00 8.39 H new ATOM 0 HG3 MET A 1 -10.180 7.900 11.868 1.00 8.39 H new ATOM 0 HE1 MET A 1 -6.420 7.391 10.959 1.00 7.44 H new ATOM 0 HE2 MET A 1 -7.267 8.928 11.254 1.00 7.44 H new ATOM 0 HE3 MET A 1 -7.629 7.505 12.260 1.00 7.44 H new ATOM 20 N SER A 2 -13.776 7.370 8.920 1.00 6.91 N ATOM 21 CA SER A 2 -15.034 7.229 8.206 1.00 7.65 C ATOM 22 C SER A 2 -15.055 5.839 7.571 1.00 6.35 C ATOM 23 O SER A 2 -16.106 5.213 7.450 1.00 6.50 O ATOM 24 CB SER A 2 -15.147 8.325 7.143 1.00 8.96 C ATOM 25 OG SER A 2 -16.425 8.277 6.545 1.00 9.46 O ATOM 0 H SER A 2 -13.163 8.099 8.556 1.00 6.91 H new ATOM 0 HA SER A 2 -15.883 7.334 8.881 1.00 7.65 H new ATOM 0 HB2 SER A 2 -14.983 9.303 7.596 1.00 8.96 H new ATOM 0 HB3 SER A 2 -14.375 8.191 6.385 1.00 8.96 H new ATOM 0 HG SER A 2 -16.495 8.980 5.866 1.00 9.46 H new ATOM 31 N ASP A 3 -13.862 5.363 7.186 1.00 5.76 N ATOM 32 CA ASP A 3 -13.676 4.046 6.620 1.00 4.88 C ATOM 33 C ASP A 3 -13.633 3.017 7.750 1.00 3.89 C ATOM 34 O ASP A 3 -13.144 3.313 8.844 1.00 5.57 O ATOM 35 CB ASP A 3 -12.369 4.028 5.819 1.00 6.13 C ATOM 36 CG ASP A 3 -11.157 4.330 6.705 1.00 7.88 C ATOM 37 OD1 ASP A 3 -11.224 5.331 7.465 1.00 8.05 O ATOM 38 OD2 ASP A 3 -10.178 3.565 6.607 1.00 9.28 O ATOM 0 H ASP A 3 -12.998 5.899 7.266 1.00 5.76 H new ATOM 0 HA ASP A 3 -14.501 3.798 5.953 1.00 4.88 H new ATOM 0 HB2 ASP A 3 -12.243 3.052 5.350 1.00 6.13 H new ATOM 0 HB3 ASP A 3 -12.424 4.763 5.016 1.00 6.13 H new ATOM 43 N ASP A 4 -14.147 1.813 7.485 1.00 2.49 N ATOM 44 CA ASP A 4 -14.184 0.751 8.477 1.00 4.05 C ATOM 45 C ASP A 4 -12.772 0.226 8.744 1.00 3.33 C ATOM 46 O ASP A 4 -12.223 0.445 9.821 1.00 3.64 O ATOM 47 CB ASP A 4 -15.101 -0.371 7.978 1.00 5.67 C ATOM 48 CG ASP A 4 -15.053 -1.572 8.915 1.00 8.08 C ATOM 49 OD1 ASP A 4 -15.675 -1.476 9.993 1.00 9.03 O ATOM 50 OD2 ASP A 4 -14.392 -2.562 8.534 1.00 8.97 O ATOM 0 H ASP A 4 -14.545 1.554 6.582 1.00 2.49 H new ATOM 0 HA ASP A 4 -14.578 1.139 9.416 1.00 4.05 H new ATOM 0 HB2 ASP A 4 -16.124 -0.003 7.904 1.00 5.67 H new ATOM 0 HB3 ASP A 4 -14.798 -0.675 6.976 1.00 5.67 H new ATOM 55 N LYS A 5 -12.194 -0.471 7.758 1.00 2.45 N ATOM 56 CA LYS A 5 -10.867 -1.056 7.886 1.00 1.91 C ATOM 57 C LYS A 5 -9.800 -0.045 7.433 1.00 1.37 C ATOM 58 O LYS A 5 -9.790 0.341 6.270 1.00 1.47 O ATOM 59 CB LYS A 5 -10.813 -2.327 7.027 1.00 1.49 C ATOM 60 CG LYS A 5 -9.452 -3.021 7.181 1.00 3.39 C ATOM 61 CD LYS A 5 -8.643 -2.870 5.889 1.00 4.10 C ATOM 62 CE LYS A 5 -7.279 -3.545 6.056 1.00 4.32 C ATOM 63 NZ LYS A 5 -6.510 -3.498 4.800 1.00 4.02 N ATOM 0 H LYS A 5 -12.637 -0.641 6.855 1.00 2.45 H new ATOM 0 HA LYS A 5 -10.665 -1.311 8.926 1.00 1.91 H new ATOM 0 HB2 LYS A 5 -11.611 -3.008 7.323 1.00 1.49 H new ATOM 0 HB3 LYS A 5 -10.983 -2.074 5.981 1.00 1.49 H new ATOM 0 HG2 LYS A 5 -8.904 -2.586 8.017 1.00 3.39 H new ATOM 0 HG3 LYS A 5 -9.596 -4.077 7.409 1.00 3.39 H new ATOM 0 HD2 LYS A 5 -9.183 -3.319 5.055 1.00 4.10 H new ATOM 0 HD3 LYS A 5 -8.511 -1.814 5.652 1.00 4.10 H new ATOM 0 HE2 LYS A 5 -6.718 -3.049 6.849 1.00 4.32 H new ATOM 0 HE3 LYS A 5 -7.417 -4.582 6.364 1.00 4.32 H new ATOM 0 HZ1 LYS A 5 -5.493 -3.538 5.014 1.00 4.02 H new ATOM 0 HZ2 LYS A 5 -6.770 -4.309 4.203 1.00 4.02 H new ATOM 0 HZ3 LYS A 5 -6.723 -2.614 4.295 1.00 4.02 H new ATOM 77 N PRO A 6 -8.894 0.383 8.341 1.00 0.91 N ATOM 78 CA PRO A 6 -7.833 1.310 7.998 1.00 0.40 C ATOM 79 C PRO A 6 -6.819 0.629 7.074 1.00 0.16 C ATOM 80 O PRO A 6 -6.136 -0.308 7.488 1.00 0.18 O ATOM 81 CB PRO A 6 -7.188 1.710 9.331 1.00 0.29 C ATOM 82 CG PRO A 6 -7.761 0.772 10.400 1.00 0.75 C ATOM 83 CD PRO A 6 -8.879 -0.028 9.731 1.00 1.05 C ATOM 0 HA PRO A 6 -8.206 2.184 7.464 1.00 0.40 H new ATOM 0 HB2 PRO A 6 -6.103 1.619 9.278 1.00 0.29 H new ATOM 0 HB3 PRO A 6 -7.409 2.750 9.571 1.00 0.29 H new ATOM 0 HG2 PRO A 6 -6.988 0.108 10.786 1.00 0.75 H new ATOM 0 HG3 PRO A 6 -8.145 1.340 11.247 1.00 0.75 H new ATOM 0 HD2 PRO A 6 -8.697 -1.099 9.818 1.00 1.05 H new ATOM 0 HD3 PRO A 6 -9.839 0.172 10.207 1.00 1.05 H new ATOM 91 N PHE A 7 -6.718 1.098 5.822 1.00 0.20 N ATOM 92 CA PHE A 7 -5.790 0.523 4.859 1.00 0.26 C ATOM 93 C PHE A 7 -4.411 1.159 5.026 1.00 0.22 C ATOM 94 O PHE A 7 -3.930 1.854 4.132 1.00 0.25 O ATOM 95 CB PHE A 7 -6.323 0.733 3.438 1.00 0.52 C ATOM 96 CG PHE A 7 -7.677 0.097 3.205 1.00 0.52 C ATOM 97 CD1 PHE A 7 -8.852 0.808 3.507 1.00 0.50 C ATOM 98 CD2 PHE A 7 -7.760 -1.209 2.692 1.00 0.67 C ATOM 99 CE1 PHE A 7 -10.108 0.212 3.299 1.00 0.46 C ATOM 100 CE2 PHE A 7 -9.017 -1.804 2.484 1.00 0.70 C ATOM 101 CZ PHE A 7 -10.190 -1.094 2.788 1.00 0.53 C ATOM 0 H PHE A 7 -7.271 1.875 5.460 1.00 0.20 H new ATOM 0 HA PHE A 7 -5.697 -0.548 5.036 1.00 0.26 H new ATOM 0 HB2 PHE A 7 -6.393 1.802 3.238 1.00 0.52 H new ATOM 0 HB3 PHE A 7 -5.609 0.321 2.725 1.00 0.52 H new ATOM 0 HD1 PHE A 7 -8.789 1.812 3.899 1.00 0.50 H new ATOM 0 HD2 PHE A 7 -6.858 -1.755 2.458 1.00 0.67 H new ATOM 0 HE1 PHE A 7 -11.010 0.758 3.532 1.00 0.46 H new ATOM 0 HE2 PHE A 7 -9.080 -2.808 2.090 1.00 0.70 H new ATOM 0 HZ PHE A 7 -11.155 -1.552 2.629 1.00 0.53 H new ATOM 111 N LEU A 8 -3.776 0.910 6.178 1.00 0.15 N ATOM 112 CA LEU A 8 -2.439 1.418 6.457 1.00 0.09 C ATOM 113 C LEU A 8 -1.424 0.431 5.898 1.00 0.15 C ATOM 114 O LEU A 8 -1.378 -0.721 6.327 1.00 0.31 O ATOM 115 CB LEU A 8 -2.252 1.586 7.977 1.00 0.22 C ATOM 116 CG LEU A 8 -2.612 3.013 8.435 1.00 1.21 C ATOM 117 CD1 LEU A 8 -1.513 3.997 8.011 1.00 1.63 C ATOM 118 CD2 LEU A 8 -3.955 3.450 7.842 1.00 4.02 C ATOM 0 H LEU A 8 -4.176 0.354 6.934 1.00 0.15 H new ATOM 0 HA LEU A 8 -2.297 2.392 5.988 1.00 0.09 H new ATOM 0 HB2 LEU A 8 -2.877 0.865 8.504 1.00 0.22 H new ATOM 0 HB3 LEU A 8 -1.218 1.367 8.244 1.00 0.22 H new ATOM 0 HG LEU A 8 -2.694 3.012 9.522 1.00 1.21 H new ATOM 0 HD11 LEU A 8 -1.778 5.002 8.340 1.00 1.63 H new ATOM 0 HD12 LEU A 8 -0.567 3.704 8.466 1.00 1.63 H new ATOM 0 HD13 LEU A 8 -1.413 3.985 6.926 1.00 1.63 H new ATOM 0 HD21 LEU A 8 -4.190 4.460 8.178 1.00 4.02 H new ATOM 0 HD22 LEU A 8 -3.895 3.435 6.754 1.00 4.02 H new ATOM 0 HD23 LEU A 8 -4.738 2.767 8.172 1.00 4.02 H new ATOM 130 N CYS A 9 -0.611 0.878 4.933 1.00 0.13 N ATOM 131 CA CYS A 9 0.378 0.011 4.299 1.00 0.32 C ATOM 132 C CYS A 9 1.321 -0.576 5.346 1.00 0.70 C ATOM 133 O CYS A 9 1.662 -1.752 5.273 1.00 2.82 O ATOM 134 CB CYS A 9 1.150 0.800 3.247 1.00 0.13 C ATOM 135 SG CYS A 9 2.475 -0.244 2.588 1.00 0.35 S ATOM 0 H CYS A 9 -0.622 1.834 4.578 1.00 0.13 H new ATOM 0 HA CYS A 9 -0.132 -0.818 3.808 1.00 0.32 H new ATOM 0 HB2 CYS A 9 0.482 1.113 2.445 1.00 0.13 H new ATOM 0 HB3 CYS A 9 1.567 1.706 3.686 1.00 0.13 H new ATOM 0 HG CYS A 9 3.045 0.359 1.587 1.00 0.35 H new ATOM 140 N THR A 10 1.733 0.246 6.319 1.00 1.42 N ATOM 141 CA THR A 10 2.613 -0.195 7.396 1.00 1.22 C ATOM 142 C THR A 10 3.871 -0.861 6.821 1.00 0.69 C ATOM 143 O THR A 10 4.159 -2.019 7.118 1.00 1.27 O ATOM 144 CB THR A 10 1.840 -1.155 8.321 1.00 1.68 C ATOM 145 OG1 THR A 10 0.527 -0.667 8.519 1.00 2.09 O ATOM 146 CG2 THR A 10 2.546 -1.252 9.676 1.00 1.82 C ATOM 0 H THR A 10 1.465 1.228 6.378 1.00 1.42 H new ATOM 0 HA THR A 10 2.938 0.666 7.980 1.00 1.22 H new ATOM 0 HB THR A 10 1.802 -2.141 7.858 1.00 1.68 H new ATOM 0 HG1 THR A 10 -0.015 -0.856 7.725 1.00 2.09 H new ATOM 0 HG21 THR A 10 1.995 -1.932 10.326 1.00 1.82 H new ATOM 0 HG22 THR A 10 3.559 -1.628 9.532 1.00 1.82 H new ATOM 0 HG23 THR A 10 2.588 -0.265 10.136 1.00 1.82 H new ATOM 154 N ALA A 11 4.619 -0.116 6.000 1.00 0.92 N ATOM 155 CA ALA A 11 5.856 -0.609 5.409 1.00 0.98 C ATOM 156 C ALA A 11 7.021 -0.237 6.339 1.00 1.12 C ATOM 157 O ALA A 11 6.810 0.465 7.327 1.00 1.05 O ATOM 158 CB ALA A 11 6.027 0.000 4.010 1.00 0.86 C ATOM 0 H ALA A 11 4.381 0.839 5.731 1.00 0.92 H new ATOM 0 HA ALA A 11 5.833 -1.693 5.298 1.00 0.98 H new ATOM 0 HB1 ALA A 11 6.952 -0.366 3.564 1.00 0.86 H new ATOM 0 HB2 ALA A 11 5.183 -0.287 3.383 1.00 0.86 H new ATOM 0 HB3 ALA A 11 6.068 1.086 4.089 1.00 0.86 H new ATOM 164 N PRO A 12 8.252 -0.702 6.041 1.00 1.50 N ATOM 165 CA PRO A 12 9.406 -0.418 6.870 1.00 1.83 C ATOM 166 C PRO A 12 9.627 1.091 7.002 1.00 1.61 C ATOM 167 O PRO A 12 9.650 1.617 8.111 1.00 1.96 O ATOM 168 CB PRO A 12 10.593 -1.111 6.192 1.00 2.14 C ATOM 169 CG PRO A 12 10.035 -1.869 4.980 1.00 2.13 C ATOM 170 CD PRO A 12 8.548 -1.529 4.888 1.00 1.70 C ATOM 0 HA PRO A 12 9.272 -0.788 7.887 1.00 1.83 H new ATOM 0 HB2 PRO A 12 11.340 -0.381 5.880 1.00 2.14 H new ATOM 0 HB3 PRO A 12 11.086 -1.796 6.882 1.00 2.14 H new ATOM 0 HG2 PRO A 12 10.555 -1.575 4.068 1.00 2.13 H new ATOM 0 HG3 PRO A 12 10.179 -2.943 5.097 1.00 2.13 H new ATOM 0 HD2 PRO A 12 8.326 -0.999 3.961 1.00 1.70 H new ATOM 0 HD3 PRO A 12 7.940 -2.434 4.891 1.00 1.70 H new ATOM 178 N GLY A 13 9.788 1.781 5.864 1.00 1.29 N ATOM 179 CA GLY A 13 10.012 3.222 5.851 1.00 1.12 C ATOM 180 C GLY A 13 8.739 3.964 5.445 1.00 0.87 C ATOM 181 O GLY A 13 8.488 5.071 5.914 1.00 1.84 O ATOM 0 H GLY A 13 9.766 1.355 4.938 1.00 1.29 H new ATOM 0 HA2 GLY A 13 10.333 3.554 6.838 1.00 1.12 H new ATOM 0 HA3 GLY A 13 10.817 3.464 5.156 1.00 1.12 H new ATOM 185 N CYS A 14 7.940 3.353 4.562 1.00 1.16 N ATOM 186 CA CYS A 14 6.709 3.966 4.067 1.00 0.83 C ATOM 187 C CYS A 14 5.524 3.535 4.931 1.00 0.74 C ATOM 188 O CYS A 14 5.505 2.423 5.436 1.00 0.77 O ATOM 189 CB CYS A 14 6.498 3.545 2.613 1.00 0.74 C ATOM 190 SG CYS A 14 5.051 4.404 1.955 1.00 0.45 S ATOM 0 H CYS A 14 8.129 2.428 4.175 1.00 1.16 H new ATOM 0 HA CYS A 14 6.788 5.052 4.120 1.00 0.83 H new ATOM 0 HB2 CYS A 14 7.380 3.785 2.020 1.00 0.74 H new ATOM 0 HB3 CYS A 14 6.356 2.466 2.550 1.00 0.74 H new ATOM 0 HG CYS A 14 4.756 5.410 2.724 1.00 0.45 H new ATOM 195 N GLY A 15 4.532 4.417 5.095 1.00 0.64 N ATOM 196 CA GLY A 15 3.351 4.106 5.887 1.00 0.57 C ATOM 197 C GLY A 15 2.171 4.948 5.421 1.00 0.45 C ATOM 198 O GLY A 15 1.582 5.680 6.211 1.00 0.54 O ATOM 0 H GLY A 15 4.530 5.352 4.687 1.00 0.64 H new ATOM 0 HA2 GLY A 15 3.111 3.047 5.795 1.00 0.57 H new ATOM 0 HA3 GLY A 15 3.550 4.297 6.941 1.00 0.57 H new ATOM 202 N GLN A 16 1.827 4.842 4.132 1.00 0.30 N ATOM 203 CA GLN A 16 0.725 5.603 3.568 1.00 0.23 C ATOM 204 C GLN A 16 -0.605 4.936 3.925 1.00 0.23 C ATOM 205 O GLN A 16 -0.639 3.765 4.316 1.00 0.27 O ATOM 206 CB GLN A 16 0.893 5.710 2.045 1.00 0.11 C ATOM 207 CG GLN A 16 1.288 7.141 1.648 1.00 0.68 C ATOM 208 CD GLN A 16 2.743 7.452 1.998 1.00 1.80 C ATOM 209 OE1 GLN A 16 3.370 6.745 2.781 1.00 2.72 O ATOM 210 NE2 GLN A 16 3.280 8.517 1.408 1.00 3.14 N ATOM 0 H GLN A 16 2.302 4.233 3.465 1.00 0.30 H new ATOM 0 HA GLN A 16 0.727 6.609 3.987 1.00 0.23 H new ATOM 0 HB2 GLN A 16 1.656 5.009 1.707 1.00 0.11 H new ATOM 0 HB3 GLN A 16 -0.037 5.432 1.550 1.00 0.11 H new ATOM 0 HG2 GLN A 16 1.136 7.275 0.577 1.00 0.68 H new ATOM 0 HG3 GLN A 16 0.634 7.851 2.154 1.00 0.68 H new ATOM 0 HE21 GLN A 16 2.723 9.078 0.763 1.00 3.14 H new ATOM 0 HE22 GLN A 16 4.249 8.773 1.601 1.00 3.14 H new ATOM 219 N ARG A 17 -1.692 5.703 3.785 1.00 0.29 N ATOM 220 CA ARG A 17 -3.039 5.254 4.106 1.00 0.38 C ATOM 221 C ARG A 17 -3.921 5.409 2.876 1.00 0.28 C ATOM 222 O ARG A 17 -3.748 6.350 2.102 1.00 0.21 O ATOM 223 CB ARG A 17 -3.569 6.095 5.272 1.00 0.61 C ATOM 224 CG ARG A 17 -5.048 5.779 5.564 1.00 1.23 C ATOM 225 CD ARG A 17 -5.970 6.729 4.777 1.00 2.05 C ATOM 226 NE ARG A 17 -7.090 7.187 5.611 1.00 2.07 N ATOM 227 CZ ARG A 17 -8.102 6.390 5.998 1.00 1.29 C ATOM 228 NH1 ARG A 17 -8.183 5.129 5.554 1.00 1.90 N ATOM 229 NH2 ARG A 17 -9.032 6.860 6.835 1.00 2.97 N ATOM 0 H ARG A 17 -1.654 6.663 3.441 1.00 0.29 H new ATOM 0 HA ARG A 17 -3.039 4.204 4.399 1.00 0.38 H new ATOM 0 HB2 ARG A 17 -2.971 5.903 6.163 1.00 0.61 H new ATOM 0 HB3 ARG A 17 -3.461 7.154 5.038 1.00 0.61 H new ATOM 0 HG2 ARG A 17 -5.265 4.746 5.293 1.00 1.23 H new ATOM 0 HG3 ARG A 17 -5.242 5.877 6.632 1.00 1.23 H new ATOM 0 HD2 ARG A 17 -5.398 7.588 4.426 1.00 2.05 H new ATOM 0 HD3 ARG A 17 -6.354 6.219 3.894 1.00 2.05 H new ATOM 0 HE ARG A 17 -7.100 8.161 5.912 1.00 2.07 H new ATOM 0 HH11 ARG A 17 -7.474 4.766 4.917 1.00 1.90 H new ATOM 0 HH12 ARG A 17 -8.954 4.532 5.853 1.00 1.90 H new ATOM 0 HH21 ARG A 17 -8.972 7.819 7.177 1.00 2.97 H new ATOM 0 HH22 ARG A 17 -9.801 6.260 7.131 1.00 2.97 H new ATOM 243 N PHE A 18 -4.861 4.480 2.703 1.00 0.30 N ATOM 244 CA PHE A 18 -5.768 4.489 1.564 1.00 0.26 C ATOM 245 C PHE A 18 -7.180 4.137 2.024 1.00 0.37 C ATOM 246 O PHE A 18 -7.416 3.969 3.222 1.00 0.70 O ATOM 247 CB PHE A 18 -5.262 3.490 0.521 1.00 0.28 C ATOM 248 CG PHE A 18 -3.824 3.745 0.116 1.00 0.16 C ATOM 249 CD1 PHE A 18 -2.777 3.240 0.904 1.00 0.24 C ATOM 250 CD2 PHE A 18 -3.532 4.505 -1.030 1.00 0.15 C ATOM 251 CE1 PHE A 18 -1.445 3.487 0.551 1.00 0.17 C ATOM 252 CE2 PHE A 18 -2.194 4.760 -1.380 1.00 0.17 C ATOM 253 CZ PHE A 18 -1.151 4.253 -0.587 1.00 0.06 C ATOM 0 H PHE A 18 -5.012 3.704 3.348 1.00 0.30 H new ATOM 0 HA PHE A 18 -5.800 5.482 1.115 1.00 0.26 H new ATOM 0 HB2 PHE A 18 -5.349 2.479 0.920 1.00 0.28 H new ATOM 0 HB3 PHE A 18 -5.898 3.540 -0.363 1.00 0.28 H new ATOM 0 HD1 PHE A 18 -3.000 2.659 1.786 1.00 0.24 H new ATOM 0 HD2 PHE A 18 -4.334 4.892 -1.641 1.00 0.15 H new ATOM 0 HE1 PHE A 18 -0.644 3.088 1.155 1.00 0.17 H new ATOM 0 HE2 PHE A 18 -1.968 5.346 -2.259 1.00 0.17 H new ATOM 0 HZ PHE A 18 -0.124 4.453 -0.853 1.00 0.06 H new ATOM 263 N THR A 19 -8.113 4.031 1.071 1.00 0.46 N ATOM 264 CA THR A 19 -9.507 3.712 1.367 1.00 0.55 C ATOM 265 C THR A 19 -9.891 2.362 0.744 1.00 0.26 C ATOM 266 O THR A 19 -11.015 1.899 0.923 1.00 0.47 O ATOM 267 CB THR A 19 -10.398 4.840 0.822 1.00 0.78 C ATOM 268 OG1 THR A 19 -9.764 6.085 1.034 1.00 2.52 O ATOM 269 CG2 THR A 19 -11.749 4.841 1.543 1.00 2.18 C ATOM 0 H THR A 19 -7.920 4.164 0.078 1.00 0.46 H new ATOM 0 HA THR A 19 -9.647 3.630 2.445 1.00 0.55 H new ATOM 0 HB THR A 19 -10.558 4.678 -0.244 1.00 0.78 H new ATOM 0 HG1 THR A 19 -10.331 6.804 0.685 1.00 2.52 H new ATOM 0 HG21 THR A 19 -12.371 5.644 1.149 1.00 2.18 H new ATOM 0 HG22 THR A 19 -12.247 3.885 1.384 1.00 2.18 H new ATOM 0 HG23 THR A 19 -11.592 4.995 2.611 1.00 2.18 H new ATOM 277 N ASN A 20 -8.958 1.729 0.009 1.00 0.36 N ATOM 278 CA ASN A 20 -9.221 0.450 -0.639 1.00 0.27 C ATOM 279 C ASN A 20 -7.954 -0.397 -0.652 1.00 0.30 C ATOM 280 O ASN A 20 -6.843 0.137 -0.699 1.00 0.40 O ATOM 281 CB ASN A 20 -9.702 0.688 -2.075 1.00 0.54 C ATOM 282 CG ASN A 20 -11.028 1.439 -2.102 1.00 0.27 C ATOM 283 OD1 ASN A 20 -11.050 2.667 -2.104 1.00 2.05 O ATOM 284 ND2 ASN A 20 -12.135 0.699 -2.126 1.00 2.14 N ATOM 0 H ASN A 20 -8.017 2.091 -0.145 1.00 0.36 H new ATOM 0 HA ASN A 20 -9.995 -0.079 -0.084 1.00 0.27 H new ATOM 0 HB2 ASN A 20 -8.950 1.256 -2.623 1.00 0.54 H new ATOM 0 HB3 ASN A 20 -9.814 -0.268 -2.586 1.00 0.54 H new ATOM 0 HD21 ASN A 20 -13.050 1.150 -2.147 1.00 2.14 H new ATOM 0 HD22 ASN A 20 -12.068 -0.319 -2.123 1.00 2.14 H new ATOM 291 N GLU A 21 -8.129 -1.724 -0.622 1.00 0.29 N ATOM 292 CA GLU A 21 -7.014 -2.657 -0.661 1.00 0.40 C ATOM 293 C GLU A 21 -6.334 -2.582 -2.031 1.00 0.28 C ATOM 294 O GLU A 21 -5.139 -2.836 -2.147 1.00 0.15 O ATOM 295 CB GLU A 21 -7.533 -4.078 -0.393 1.00 0.61 C ATOM 296 CG GLU A 21 -6.472 -4.895 0.352 1.00 2.24 C ATOM 297 CD GLU A 21 -6.394 -4.484 1.818 1.00 3.35 C ATOM 298 OE1 GLU A 21 -7.369 -4.773 2.546 1.00 2.74 O ATOM 299 OE2 GLU A 21 -5.364 -3.886 2.191 1.00 5.21 O ATOM 0 H GLU A 21 -9.044 -2.171 -0.570 1.00 0.29 H new ATOM 0 HA GLU A 21 -6.284 -2.398 0.106 1.00 0.40 H new ATOM 0 HB2 GLU A 21 -8.449 -4.034 0.196 1.00 0.61 H new ATOM 0 HB3 GLU A 21 -7.783 -4.566 -1.335 1.00 0.61 H new ATOM 0 HG2 GLU A 21 -6.709 -5.956 0.281 1.00 2.24 H new ATOM 0 HG3 GLU A 21 -5.500 -4.753 -0.121 1.00 2.24 H new ATOM 306 N ASP A 22 -7.108 -2.227 -3.065 1.00 0.37 N ATOM 307 CA ASP A 22 -6.602 -2.109 -4.422 1.00 0.31 C ATOM 308 C ASP A 22 -5.478 -1.083 -4.472 1.00 0.19 C ATOM 309 O ASP A 22 -4.430 -1.325 -5.069 1.00 0.12 O ATOM 310 CB ASP A 22 -7.747 -1.671 -5.335 1.00 0.38 C ATOM 311 CG ASP A 22 -7.222 -1.227 -6.696 1.00 2.70 C ATOM 312 OD1 ASP A 22 -7.097 -2.107 -7.573 1.00 2.97 O ATOM 313 OD2 ASP A 22 -6.954 -0.010 -6.832 1.00 4.46 O ATOM 0 H ASP A 22 -8.102 -2.015 -2.975 1.00 0.37 H new ATOM 0 HA ASP A 22 -6.209 -3.070 -4.754 1.00 0.31 H new ATOM 0 HB2 ASP A 22 -8.450 -2.494 -5.463 1.00 0.38 H new ATOM 0 HB3 ASP A 22 -8.296 -0.853 -4.869 1.00 0.38 H new ATOM 318 N HIS A 23 -5.706 0.068 -3.846 1.00 0.23 N ATOM 319 CA HIS A 23 -4.735 1.141 -3.846 1.00 0.23 C ATOM 320 C HIS A 23 -3.528 0.727 -3.017 1.00 0.17 C ATOM 321 O HIS A 23 -2.403 1.134 -3.301 1.00 0.23 O ATOM 322 CB HIS A 23 -5.380 2.408 -3.284 1.00 0.35 C ATOM 323 CG HIS A 23 -6.714 2.725 -3.917 1.00 0.33 C ATOM 324 ND1 HIS A 23 -7.097 2.249 -5.169 1.00 0.66 N ATOM 325 CD2 HIS A 23 -7.783 3.466 -3.484 1.00 0.34 C ATOM 326 CE1 HIS A 23 -8.334 2.727 -5.405 1.00 0.54 C ATOM 327 NE2 HIS A 23 -8.812 3.478 -4.412 1.00 0.33 N ATOM 0 H HIS A 23 -6.562 0.275 -3.331 1.00 0.23 H new ATOM 0 HA HIS A 23 -4.401 1.347 -4.863 1.00 0.23 H new ATOM 0 HB2 HIS A 23 -5.513 2.294 -2.208 1.00 0.35 H new ATOM 0 HB3 HIS A 23 -4.704 3.250 -3.434 1.00 0.35 H new ATOM 0 HD1 HIS A 23 -6.547 1.653 -5.788 1.00 0.66 H new ATOM 0 HD2 HIS A 23 -7.819 3.979 -2.534 1.00 0.34 H new ATOM 0 HE1 HIS A 23 -8.885 2.522 -6.311 1.00 0.54 H new ATOM 335 N LEU A 24 -3.767 -0.094 -1.995 1.00 0.15 N ATOM 336 CA LEU A 24 -2.706 -0.590 -1.145 1.00 0.08 C ATOM 337 C LEU A 24 -1.872 -1.617 -1.914 1.00 0.03 C ATOM 338 O LEU A 24 -0.681 -1.749 -1.667 1.00 0.07 O ATOM 339 CB LEU A 24 -3.318 -1.224 0.105 1.00 0.05 C ATOM 340 CG LEU A 24 -2.306 -1.185 1.264 1.00 0.15 C ATOM 341 CD1 LEU A 24 -2.349 0.185 1.926 1.00 0.27 C ATOM 342 CD2 LEU A 24 -2.672 -2.250 2.297 1.00 0.20 C ATOM 0 H LEU A 24 -4.697 -0.427 -1.741 1.00 0.15 H new ATOM 0 HA LEU A 24 -2.056 0.231 -0.844 1.00 0.08 H new ATOM 0 HB2 LEU A 24 -4.226 -0.691 0.386 1.00 0.05 H new ATOM 0 HB3 LEU A 24 -3.605 -2.255 -0.103 1.00 0.05 H new ATOM 0 HG LEU A 24 -1.305 -1.377 0.877 1.00 0.15 H new ATOM 0 HD11 LEU A 24 -1.633 0.215 2.747 1.00 0.27 H new ATOM 0 HD12 LEU A 24 -2.094 0.951 1.194 1.00 0.27 H new ATOM 0 HD13 LEU A 24 -3.351 0.371 2.312 1.00 0.27 H new ATOM 0 HD21 LEU A 24 -1.955 -2.222 3.118 1.00 0.20 H new ATOM 0 HD22 LEU A 24 -3.673 -2.054 2.682 1.00 0.20 H new ATOM 0 HD23 LEU A 24 -2.650 -3.234 1.829 1.00 0.20 H new ATOM 354 N ALA A 25 -2.513 -2.342 -2.843 1.00 0.02 N ATOM 355 CA ALA A 25 -1.847 -3.363 -3.638 1.00 0.06 C ATOM 356 C ALA A 25 -0.814 -2.728 -4.566 1.00 0.06 C ATOM 357 O ALA A 25 0.362 -3.072 -4.504 1.00 0.12 O ATOM 358 CB ALA A 25 -2.893 -4.134 -4.445 1.00 0.09 C ATOM 0 H ALA A 25 -3.504 -2.231 -3.057 1.00 0.02 H new ATOM 0 HA ALA A 25 -1.324 -4.053 -2.976 1.00 0.06 H new ATOM 0 HB1 ALA A 25 -2.399 -4.900 -5.043 1.00 0.09 H new ATOM 0 HB2 ALA A 25 -3.602 -4.605 -3.765 1.00 0.09 H new ATOM 0 HB3 ALA A 25 -3.424 -3.446 -5.104 1.00 0.09 H new ATOM 364 N VAL A 26 -1.253 -1.802 -5.430 1.00 0.07 N ATOM 365 CA VAL A 26 -0.352 -1.135 -6.370 1.00 0.14 C ATOM 366 C VAL A 26 0.741 -0.384 -5.604 1.00 0.20 C ATOM 367 O VAL A 26 1.876 -0.278 -6.075 1.00 0.38 O ATOM 368 CB VAL A 26 -1.145 -0.177 -7.277 1.00 0.20 C ATOM 369 CG1 VAL A 26 -2.187 -0.966 -8.076 1.00 0.22 C ATOM 370 CG2 VAL A 26 -1.850 0.898 -6.441 1.00 0.17 C ATOM 0 H VAL A 26 -2.225 -1.501 -5.495 1.00 0.07 H new ATOM 0 HA VAL A 26 0.124 -1.885 -7.002 1.00 0.14 H new ATOM 0 HB VAL A 26 -0.449 0.309 -7.960 1.00 0.20 H new ATOM 0 HG11 VAL A 26 -2.746 -0.285 -8.717 1.00 0.22 H new ATOM 0 HG12 VAL A 26 -1.685 -1.713 -8.691 1.00 0.22 H new ATOM 0 HG13 VAL A 26 -2.872 -1.463 -7.389 1.00 0.22 H new ATOM 0 HG21 VAL A 26 -2.405 1.565 -7.100 1.00 0.17 H new ATOM 0 HG22 VAL A 26 -2.539 0.422 -5.743 1.00 0.17 H new ATOM 0 HG23 VAL A 26 -1.108 1.471 -5.885 1.00 0.17 H new ATOM 380 N HIS A 27 0.397 0.135 -4.425 1.00 0.11 N ATOM 381 CA HIS A 27 1.336 0.855 -3.588 1.00 0.13 C ATOM 382 C HIS A 27 2.390 -0.121 -3.052 1.00 0.12 C ATOM 383 O HIS A 27 3.588 0.146 -3.141 1.00 0.18 O ATOM 384 CB HIS A 27 0.553 1.523 -2.463 1.00 0.13 C ATOM 385 CG HIS A 27 1.423 2.200 -1.450 1.00 0.24 C ATOM 386 ND1 HIS A 27 2.153 3.347 -1.725 1.00 0.33 N ATOM 387 CD2 HIS A 27 1.680 1.919 -0.142 1.00 0.36 C ATOM 388 CE1 HIS A 27 2.790 3.680 -0.586 1.00 0.43 C ATOM 389 NE2 HIS A 27 2.539 2.843 0.427 1.00 0.46 N ATOM 0 H HIS A 27 -0.541 0.064 -4.031 1.00 0.11 H new ATOM 0 HA HIS A 27 1.861 1.625 -4.153 1.00 0.13 H new ATOM 0 HB2 HIS A 27 -0.130 2.256 -2.892 1.00 0.13 H new ATOM 0 HB3 HIS A 27 -0.059 0.773 -1.962 1.00 0.13 H new ATOM 0 HD2 HIS A 27 1.263 1.075 0.388 1.00 0.36 H new ATOM 0 HE1 HIS A 27 3.440 4.538 -0.499 1.00 0.43 H new ATOM 0 HE2 HIS A 27 2.893 2.877 1.383 1.00 0.46 H new ATOM 397 N LYS A 28 1.934 -1.257 -2.509 1.00 0.08 N ATOM 398 CA LYS A 28 2.821 -2.297 -2.003 1.00 0.10 C ATOM 399 C LYS A 28 3.741 -2.785 -3.120 1.00 0.21 C ATOM 400 O LYS A 28 4.935 -2.961 -2.904 1.00 0.35 O ATOM 401 CB LYS A 28 1.985 -3.475 -1.474 1.00 0.30 C ATOM 402 CG LYS A 28 1.681 -3.314 0.027 1.00 1.66 C ATOM 403 CD LYS A 28 2.959 -3.429 0.891 1.00 0.85 C ATOM 404 CE LYS A 28 3.826 -4.628 0.468 1.00 1.20 C ATOM 405 NZ LYS A 28 3.043 -5.879 0.401 1.00 2.14 N ATOM 0 H LYS A 28 0.942 -1.475 -2.411 1.00 0.08 H new ATOM 0 HA LYS A 28 3.426 -1.888 -1.194 1.00 0.10 H new ATOM 0 HB2 LYS A 28 1.051 -3.540 -2.032 1.00 0.30 H new ATOM 0 HB3 LYS A 28 2.522 -4.409 -1.641 1.00 0.30 H new ATOM 0 HG2 LYS A 28 1.212 -2.346 0.200 1.00 1.66 H new ATOM 0 HG3 LYS A 28 0.965 -4.075 0.336 1.00 1.66 H new ATOM 0 HD2 LYS A 28 3.540 -2.511 0.805 1.00 0.85 H new ATOM 0 HD3 LYS A 28 2.681 -3.533 1.940 1.00 0.85 H new ATOM 0 HE2 LYS A 28 4.273 -4.427 -0.506 1.00 1.20 H new ATOM 0 HE3 LYS A 28 4.646 -4.751 1.176 1.00 1.20 H new ATOM 0 HZ1 LYS A 28 3.660 -6.659 0.096 1.00 2.14 H new ATOM 0 HZ2 LYS A 28 2.651 -6.094 1.340 1.00 2.14 H new ATOM 0 HZ3 LYS A 28 2.266 -5.766 -0.281 1.00 2.14 H new ATOM 419 N HIS A 29 3.174 -3.007 -4.311 1.00 0.18 N ATOM 420 CA HIS A 29 3.926 -3.502 -5.452 1.00 0.27 C ATOM 421 C HIS A 29 5.163 -2.642 -5.697 1.00 0.24 C ATOM 422 O HIS A 29 6.245 -3.172 -5.897 1.00 0.27 O ATOM 423 CB HIS A 29 3.026 -3.516 -6.690 1.00 0.39 C ATOM 424 CG HIS A 29 3.714 -4.103 -7.894 1.00 0.86 C ATOM 425 ND1 HIS A 29 4.537 -3.355 -8.731 1.00 2.16 N ATOM 426 CD2 HIS A 29 3.728 -5.367 -8.427 1.00 1.04 C ATOM 427 CE1 HIS A 29 4.980 -4.192 -9.690 1.00 2.17 C ATOM 428 NE2 HIS A 29 4.522 -5.439 -9.562 1.00 1.31 N ATOM 0 H HIS A 29 2.185 -2.847 -4.503 1.00 0.18 H new ATOM 0 HA HIS A 29 4.261 -4.518 -5.243 1.00 0.27 H new ATOM 0 HB2 HIS A 29 2.125 -4.090 -6.474 1.00 0.39 H new ATOM 0 HB3 HIS A 29 2.709 -2.498 -6.917 1.00 0.39 H new ATOM 0 HD2 HIS A 29 3.186 -6.205 -8.013 1.00 1.04 H new ATOM 0 HE1 HIS A 29 5.642 -3.883 -10.486 1.00 2.17 H new ATOM 0 HE2 HIS A 29 4.710 -6.248 -10.154 1.00 1.31 H new ATOM 436 N LYS A 30 5.005 -1.313 -5.685 1.00 0.27 N ATOM 437 CA LYS A 30 6.121 -0.404 -5.929 1.00 0.27 C ATOM 438 C LYS A 30 7.213 -0.579 -4.864 1.00 0.26 C ATOM 439 O LYS A 30 8.390 -0.358 -5.149 1.00 0.49 O ATOM 440 CB LYS A 30 5.609 1.040 -5.954 1.00 0.35 C ATOM 441 CG LYS A 30 4.864 1.293 -7.272 1.00 1.78 C ATOM 442 CD LYS A 30 4.468 2.773 -7.385 1.00 1.78 C ATOM 443 CE LYS A 30 3.260 3.083 -6.489 1.00 3.69 C ATOM 444 NZ LYS A 30 2.053 2.370 -6.949 1.00 5.12 N ATOM 0 H LYS A 30 4.115 -0.848 -5.509 1.00 0.27 H new ATOM 0 HA LYS A 30 6.565 -0.640 -6.896 1.00 0.27 H new ATOM 0 HB2 LYS A 30 4.945 1.217 -5.108 1.00 0.35 H new ATOM 0 HB3 LYS A 30 6.443 1.735 -5.855 1.00 0.35 H new ATOM 0 HG2 LYS A 30 5.496 1.013 -8.115 1.00 1.78 H new ATOM 0 HG3 LYS A 30 3.973 0.666 -7.320 1.00 1.78 H new ATOM 0 HD2 LYS A 30 5.310 3.403 -7.098 1.00 1.78 H new ATOM 0 HD3 LYS A 30 4.229 3.012 -8.421 1.00 1.78 H new ATOM 0 HE2 LYS A 30 3.484 2.797 -5.461 1.00 3.69 H new ATOM 0 HE3 LYS A 30 3.072 4.157 -6.487 1.00 3.69 H new ATOM 0 HZ1 LYS A 30 1.211 2.794 -6.510 1.00 5.12 H new ATOM 0 HZ2 LYS A 30 1.979 2.444 -7.984 1.00 5.12 H new ATOM 0 HZ3 LYS A 30 2.117 1.368 -6.678 1.00 5.12 H new ATOM 458 N HIS A 31 6.835 -0.979 -3.641 1.00 0.11 N ATOM 459 CA HIS A 31 7.805 -1.196 -2.575 1.00 0.08 C ATOM 460 C HIS A 31 8.519 -2.529 -2.791 1.00 0.14 C ATOM 461 O HIS A 31 9.745 -2.598 -2.713 1.00 0.23 O ATOM 462 CB HIS A 31 7.100 -1.182 -1.214 1.00 0.21 C ATOM 463 CG HIS A 31 6.537 0.166 -0.865 1.00 0.36 C ATOM 464 ND1 HIS A 31 7.258 1.343 -1.025 1.00 0.69 N ATOM 465 CD2 HIS A 31 5.327 0.560 -0.352 1.00 0.31 C ATOM 466 CE1 HIS A 31 6.462 2.345 -0.611 1.00 0.83 C ATOM 467 NE2 HIS A 31 5.269 1.934 -0.183 1.00 0.61 N ATOM 0 H HIS A 31 5.867 -1.156 -3.373 1.00 0.11 H new ATOM 0 HA HIS A 31 8.543 -0.394 -2.592 1.00 0.08 H new ATOM 0 HB2 HIS A 31 6.295 -1.917 -1.219 1.00 0.21 H new ATOM 0 HB3 HIS A 31 7.805 -1.487 -0.441 1.00 0.21 H new ATOM 0 HD2 HIS A 31 4.521 -0.116 -0.110 1.00 0.31 H new ATOM 0 HE1 HIS A 31 6.761 3.383 -0.624 1.00 0.83 H new ATOM 0 HE2 HIS A 31 4.499 2.495 0.181 1.00 0.61 H new ATOM 475 N GLU A 32 7.744 -3.581 -3.059 1.00 0.18 N ATOM 476 CA GLU A 32 8.279 -4.922 -3.265 1.00 0.39 C ATOM 477 C GLU A 32 9.099 -4.992 -4.560 1.00 0.51 C ATOM 478 O GLU A 32 10.021 -5.798 -4.663 1.00 0.82 O ATOM 479 CB GLU A 32 7.110 -5.911 -3.304 1.00 0.76 C ATOM 480 CG GLU A 32 6.436 -5.962 -1.924 1.00 1.49 C ATOM 481 CD GLU A 32 5.043 -6.579 -1.999 1.00 1.30 C ATOM 482 OE1 GLU A 32 4.308 -6.220 -2.942 1.00 1.65 O ATOM 483 OE2 GLU A 32 4.732 -7.391 -1.098 1.00 2.92 O ATOM 0 H GLU A 32 6.729 -3.524 -3.139 1.00 0.18 H new ATOM 0 HA GLU A 32 8.950 -5.179 -2.445 1.00 0.39 H new ATOM 0 HB2 GLU A 32 6.388 -5.607 -4.062 1.00 0.76 H new ATOM 0 HB3 GLU A 32 7.467 -6.902 -3.583 1.00 0.76 H new ATOM 0 HG2 GLU A 32 7.054 -6.541 -1.238 1.00 1.49 H new ATOM 0 HG3 GLU A 32 6.366 -4.954 -1.516 1.00 1.49 H new ATOM 490 N MET A 33 8.761 -4.148 -5.545 1.00 0.44 N ATOM 491 CA MET A 33 9.457 -4.118 -6.824 1.00 0.71 C ATOM 492 C MET A 33 10.899 -3.652 -6.618 1.00 1.31 C ATOM 493 O MET A 33 11.155 -2.458 -6.495 1.00 1.42 O ATOM 494 CB MET A 33 8.703 -3.177 -7.774 1.00 0.39 C ATOM 495 CG MET A 33 9.350 -3.183 -9.160 1.00 1.74 C ATOM 496 SD MET A 33 8.367 -2.331 -10.419 1.00 2.16 S ATOM 497 CE MET A 33 9.375 -2.698 -11.875 1.00 1.61 C ATOM 0 H MET A 33 8.000 -3.473 -5.471 1.00 0.44 H new ATOM 0 HA MET A 33 9.486 -5.116 -7.262 1.00 0.71 H new ATOM 0 HB2 MET A 33 7.661 -3.487 -7.851 1.00 0.39 H new ATOM 0 HB3 MET A 33 8.705 -2.165 -7.370 1.00 0.39 H new ATOM 0 HG2 MET A 33 10.331 -2.712 -9.096 1.00 1.74 H new ATOM 0 HG3 MET A 33 9.511 -4.215 -9.473 1.00 1.74 H new ATOM 0 HE1 MET A 33 8.919 -2.248 -12.756 1.00 1.61 H new ATOM 0 HE2 MET A 33 10.376 -2.290 -11.736 1.00 1.61 H new ATOM 0 HE3 MET A 33 9.438 -3.778 -12.011 1.00 1.61 H new ATOM 507 N THR A 34 11.840 -4.601 -6.584 1.00 2.27 N ATOM 508 CA THR A 34 13.251 -4.297 -6.390 1.00 3.07 C ATOM 509 C THR A 34 13.830 -3.593 -7.623 1.00 2.79 C ATOM 510 O THR A 34 14.889 -2.974 -7.539 1.00 3.33 O ATOM 511 CB THR A 34 14.010 -5.599 -6.111 1.00 4.12 C ATOM 512 OG1 THR A 34 13.623 -6.580 -7.050 1.00 6.52 O ATOM 513 CG2 THR A 34 13.688 -6.094 -4.699 1.00 2.71 C ATOM 0 H THR A 34 11.641 -5.596 -6.690 1.00 2.27 H new ATOM 0 HA THR A 34 13.359 -3.623 -5.540 1.00 3.07 H new ATOM 0 HB THR A 34 15.081 -5.415 -6.194 1.00 4.12 H new ATOM 0 HG1 THR A 34 14.109 -7.412 -6.873 1.00 6.52 H new ATOM 0 HG21 THR A 34 14.230 -7.020 -4.506 1.00 2.71 H new ATOM 0 HG22 THR A 34 13.988 -5.339 -3.972 1.00 2.71 H new ATOM 0 HG23 THR A 34 12.617 -6.276 -4.613 1.00 2.71 H new ATOM 521 N LEU A 35 13.134 -3.687 -8.766 1.00 2.35 N ATOM 522 CA LEU A 35 13.585 -3.074 -10.009 1.00 2.37 C ATOM 523 C LEU A 35 13.186 -1.598 -10.011 1.00 1.27 C ATOM 524 O LEU A 35 12.508 -1.128 -10.922 1.00 2.62 O ATOM 525 CB LEU A 35 12.967 -3.822 -11.205 1.00 3.10 C ATOM 526 CG LEU A 35 13.785 -5.081 -11.538 1.00 3.41 C ATOM 527 CD1 LEU A 35 13.701 -6.095 -10.392 1.00 5.13 C ATOM 528 CD2 LEU A 35 13.232 -5.715 -12.816 1.00 3.82 C ATOM 0 H LEU A 35 12.249 -4.188 -8.847 1.00 2.35 H new ATOM 0 HA LEU A 35 14.670 -3.140 -10.093 1.00 2.37 H new ATOM 0 HB2 LEU A 35 11.939 -4.100 -10.975 1.00 3.10 H new ATOM 0 HB3 LEU A 35 12.932 -3.164 -12.073 1.00 3.10 H new ATOM 0 HG LEU A 35 14.828 -4.798 -11.680 1.00 3.41 H new ATOM 0 HD11 LEU A 35 14.286 -6.979 -10.645 1.00 5.13 H new ATOM 0 HD12 LEU A 35 14.096 -5.647 -9.480 1.00 5.13 H new ATOM 0 HD13 LEU A 35 12.661 -6.381 -10.234 1.00 5.13 H new ATOM 0 HD21 LEU A 35 13.808 -6.608 -13.058 1.00 3.82 H new ATOM 0 HD22 LEU A 35 12.187 -5.987 -12.665 1.00 3.82 H new ATOM 0 HD23 LEU A 35 13.306 -5.002 -13.637 1.00 3.82 H new ATOM 540 N LYS A 36 13.614 -0.872 -8.979 1.00 1.16 N ATOM 541 CA LYS A 36 13.316 0.539 -8.846 1.00 2.35 C ATOM 542 C LYS A 36 14.171 1.340 -9.824 1.00 2.12 C ATOM 543 O LYS A 36 13.678 2.257 -10.478 1.00 1.63 O ATOM 544 CB LYS A 36 13.599 0.971 -7.407 1.00 5.11 C ATOM 545 CG LYS A 36 12.733 0.167 -6.438 1.00 6.09 C ATOM 546 CD LYS A 36 12.725 0.854 -5.068 1.00 8.39 C ATOM 547 CE LYS A 36 12.270 -0.133 -3.988 1.00 10.08 C ATOM 548 NZ LYS A 36 10.995 -0.776 -4.350 1.00 11.15 N ATOM 0 H LYS A 36 14.176 -1.252 -8.217 1.00 1.16 H new ATOM 0 HA LYS A 36 12.267 0.723 -9.076 1.00 2.35 H new ATOM 0 HB2 LYS A 36 14.653 0.821 -7.175 1.00 5.11 H new ATOM 0 HB3 LYS A 36 13.395 2.036 -7.292 1.00 5.11 H new ATOM 0 HG2 LYS A 36 11.716 0.088 -6.823 1.00 6.09 H new ATOM 0 HG3 LYS A 36 13.119 -0.848 -6.345 1.00 6.09 H new ATOM 0 HD2 LYS A 36 13.722 1.228 -4.834 1.00 8.39 H new ATOM 0 HD3 LYS A 36 12.058 1.716 -5.088 1.00 8.39 H new ATOM 0 HE2 LYS A 36 13.036 -0.895 -3.844 1.00 10.08 H new ATOM 0 HE3 LYS A 36 12.159 0.390 -3.038 1.00 10.08 H new ATOM 0 HZ1 LYS A 36 10.629 -1.305 -3.533 1.00 11.15 H new ATOM 0 HZ2 LYS A 36 10.306 -0.048 -4.628 1.00 11.15 H new ATOM 0 HZ3 LYS A 36 11.149 -1.429 -5.145 1.00 11.15 H new ATOM 562 N PHE A 37 15.458 0.987 -9.915 1.00 3.52 N ATOM 563 CA PHE A 37 16.393 1.658 -10.803 1.00 4.63 C ATOM 564 C PHE A 37 17.572 0.733 -11.087 1.00 7.24 C ATOM 565 O PHE A 37 17.896 0.472 -12.243 1.00 9.12 O ATOM 566 CB PHE A 37 16.867 2.961 -10.148 1.00 3.17 C ATOM 567 CG PHE A 37 17.925 3.686 -10.954 1.00 4.21 C ATOM 568 CD1 PHE A 37 17.551 4.494 -12.043 1.00 4.45 C ATOM 569 CD2 PHE A 37 19.285 3.550 -10.616 1.00 5.12 C ATOM 570 CE1 PHE A 37 18.533 5.164 -12.791 1.00 5.68 C ATOM 571 CE2 PHE A 37 20.267 4.221 -11.367 1.00 6.33 C ATOM 572 CZ PHE A 37 19.890 5.028 -12.453 1.00 6.64 C ATOM 0 H PHE A 37 15.873 0.229 -9.373 1.00 3.52 H new ATOM 0 HA PHE A 37 15.906 1.900 -11.748 1.00 4.63 H new ATOM 0 HB2 PHE A 37 16.011 3.621 -10.008 1.00 3.17 H new ATOM 0 HB3 PHE A 37 17.264 2.738 -9.157 1.00 3.17 H new ATOM 0 HD1 PHE A 37 16.508 4.599 -12.304 1.00 4.45 H new ATOM 0 HD2 PHE A 37 19.574 2.930 -9.780 1.00 5.12 H new ATOM 0 HE1 PHE A 37 18.245 5.784 -13.627 1.00 5.68 H new ATOM 0 HE2 PHE A 37 21.310 4.116 -11.109 1.00 6.33 H new ATOM 0 HZ PHE A 37 20.644 5.544 -13.029 1.00 6.64 H new ATOM 582 N GLY A 38 18.210 0.236 -10.021 1.00 8.03 N ATOM 583 CA GLY A 38 19.345 -0.657 -10.142 1.00 10.79 C ATOM 584 C GLY A 38 19.797 -1.101 -8.755 1.00 12.53 C ATOM 585 O GLY A 38 20.646 -2.015 -8.702 1.00 13.29 O ATOM 586 OXT GLY A 38 19.210 -0.584 -7.775 1.00 13.04 O ATOM 0 H GLY A 38 17.948 0.447 -9.058 1.00 8.03 H new ATOM 0 HA2 GLY A 38 19.075 -1.525 -10.743 1.00 10.79 H new ATOM 0 HA3 GLY A 38 20.163 -0.154 -10.658 1.00 10.79 H new TER 590 GLY A 38