USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=15 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 10 THR OG1 : rot -162:sc= 0.797 USER MOD Set 1.2: A 28 LYS NZ :NH3+ 173:sc= 0.892 (180deg=0) USER MOD Set 2.1: A 9 CYS SG : rot -127:sc= 0.24 USER MOD Set 2.2: A 14 CYS SG : rot -89:sc= 0.685 USER MOD Set 2.3: A 16 GLN : amide:sc= -0.0601 K(o=1.8,f=-0.79!) USER MOD Set 2.4: A 27 HIS : no HE2:sc= 0.773 K(o=1.8,f=-1.7) USER MOD Set 2.5: A 31 HIS : no HD1:sc= 0.147 K(o=1.8,f=-0.28) USER MOD Set 3.1: A 20 ASN : amide:sc= -0.518 K(o=-1.3,f=-15!) USER MOD Set 3.2: A 23 HIS : no HD1:sc= -0.755 K(o=-1.3,f=-5.4!) USER MOD Single : A 1 MET CE :methyl 166:sc= -0.0103 (180deg=-0.272) USER MOD Single : A 1 MET N :NH3+ -162:sc=-0.00389 (180deg=-0.218) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0534 USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= 1.28 (180deg=1.21) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0328 USER MOD Single : A 29 HIS : no HE2:sc= 0.956 K(o=0.96,f=-3.7!) USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= 1.14 (180deg=0.4) USER MOD Single : A 33 MET CE :methyl 167:sc= -0.0309 (180deg=-0.299) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0559) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -3.455 2.384 16.943 1.00 13.02 N ATOM 2 CA MET A 1 -4.255 3.094 15.927 1.00 12.07 C ATOM 3 C MET A 1 -5.675 2.535 15.897 1.00 11.81 C ATOM 4 O MET A 1 -6.613 3.204 16.322 1.00 11.54 O ATOM 5 CB MET A 1 -3.604 2.975 14.543 1.00 10.83 C ATOM 6 CG MET A 1 -2.337 3.836 14.482 1.00 11.89 C ATOM 7 SD MET A 1 -1.422 3.698 12.923 1.00 11.00 S ATOM 8 CE MET A 1 -2.634 4.431 11.795 1.00 8.94 C ATOM 0 H1 MET A 1 -2.612 2.947 17.176 1.00 13.02 H new ATOM 0 H2 MET A 1 -4.027 2.245 17.800 1.00 13.02 H new ATOM 0 H3 MET A 1 -3.161 1.459 16.569 1.00 13.02 H new ATOM 0 HA MET A 1 -4.296 4.150 16.193 1.00 12.07 H new ATOM 0 HB2 MET A 1 -3.356 1.934 14.337 1.00 10.83 H new ATOM 0 HB3 MET A 1 -4.307 3.293 13.773 1.00 10.83 H new ATOM 0 HG2 MET A 1 -2.612 4.879 14.638 1.00 11.89 H new ATOM 0 HG3 MET A 1 -1.679 3.553 15.303 1.00 11.89 H new ATOM 0 HE1 MET A 1 -2.154 4.657 10.843 1.00 8.94 H new ATOM 0 HE2 MET A 1 -3.451 3.728 11.632 1.00 8.94 H new ATOM 0 HE3 MET A 1 -3.027 5.350 12.230 1.00 8.94 H new ATOM 20 N SER A 2 -5.825 1.305 15.395 1.00 12.11 N ATOM 21 CA SER A 2 -7.120 0.648 15.311 1.00 11.97 C ATOM 22 C SER A 2 -6.905 -0.858 15.176 1.00 12.57 C ATOM 23 O SER A 2 -5.770 -1.329 15.249 1.00 13.16 O ATOM 24 CB SER A 2 -7.898 1.205 14.113 1.00 11.97 C ATOM 25 OG SER A 2 -9.237 0.756 14.160 1.00 10.67 O ATOM 0 H SER A 2 -5.051 0.744 15.038 1.00 12.11 H new ATOM 0 HA SER A 2 -7.702 0.838 16.213 1.00 11.97 H new ATOM 0 HB2 SER A 2 -7.870 2.295 14.124 1.00 11.97 H new ATOM 0 HB3 SER A 2 -7.430 0.884 13.183 1.00 11.97 H new ATOM 0 HG SER A 2 -9.730 1.116 13.393 1.00 10.67 H new ATOM 31 N ASP A 3 -7.993 -1.609 14.976 1.00 12.67 N ATOM 32 CA ASP A 3 -7.930 -3.059 14.838 1.00 13.68 C ATOM 33 C ASP A 3 -7.532 -3.428 13.407 1.00 12.42 C ATOM 34 O ASP A 3 -8.221 -4.209 12.752 1.00 11.42 O ATOM 35 CB ASP A 3 -9.297 -3.660 15.192 1.00 14.74 C ATOM 36 CG ASP A 3 -9.871 -3.030 16.454 1.00 16.25 C ATOM 37 OD1 ASP A 3 -9.455 -3.463 17.548 1.00 17.90 O ATOM 38 OD2 ASP A 3 -10.721 -2.122 16.296 1.00 16.05 O ATOM 0 H ASP A 3 -8.936 -1.226 14.906 1.00 12.67 H new ATOM 0 HA ASP A 3 -7.179 -3.462 15.517 1.00 13.68 H new ATOM 0 HB2 ASP A 3 -9.988 -3.510 14.362 1.00 14.74 H new ATOM 0 HB3 ASP A 3 -9.197 -4.736 15.334 1.00 14.74 H new ATOM 43 N ASP A 4 -6.417 -2.852 12.923 1.00 12.66 N ATOM 44 CA ASP A 4 -5.926 -3.085 11.565 1.00 11.76 C ATOM 45 C ASP A 4 -7.057 -2.878 10.550 1.00 8.88 C ATOM 46 O ASP A 4 -7.115 -3.560 9.529 1.00 8.75 O ATOM 47 CB ASP A 4 -5.339 -4.499 11.465 1.00 13.78 C ATOM 48 CG ASP A 4 -4.191 -4.683 12.449 1.00 14.70 C ATOM 49 OD1 ASP A 4 -3.137 -4.049 12.217 1.00 14.67 O ATOM 50 OD2 ASP A 4 -4.387 -5.451 13.416 1.00 15.63 O ATOM 0 H ASP A 4 -5.836 -2.214 13.466 1.00 12.66 H new ATOM 0 HA ASP A 4 -5.137 -2.369 11.335 1.00 11.76 H new ATOM 0 HB2 ASP A 4 -6.117 -5.235 11.667 1.00 13.78 H new ATOM 0 HB3 ASP A 4 -4.985 -4.679 10.450 1.00 13.78 H new ATOM 55 N LYS A 5 -7.959 -1.931 10.843 1.00 7.24 N ATOM 56 CA LYS A 5 -9.089 -1.635 9.981 1.00 4.43 C ATOM 57 C LYS A 5 -8.660 -0.758 8.787 1.00 3.10 C ATOM 58 O LYS A 5 -8.950 -1.120 7.648 1.00 3.51 O ATOM 59 CB LYS A 5 -10.202 -0.978 10.810 1.00 4.55 C ATOM 60 CG LYS A 5 -11.041 -2.064 11.490 1.00 4.94 C ATOM 61 CD LYS A 5 -11.697 -1.495 12.752 1.00 6.98 C ATOM 62 CE LYS A 5 -12.607 -2.553 13.384 1.00 7.27 C ATOM 63 NZ LYS A 5 -12.974 -2.179 14.762 1.00 9.88 N ATOM 0 H LYS A 5 -7.917 -1.355 11.684 1.00 7.24 H new ATOM 0 HA LYS A 5 -9.477 -2.563 9.560 1.00 4.43 H new ATOM 0 HB2 LYS A 5 -9.769 -0.315 11.559 1.00 4.55 H new ATOM 0 HB3 LYS A 5 -10.834 -0.364 10.168 1.00 4.55 H new ATOM 0 HG2 LYS A 5 -11.805 -2.429 10.804 1.00 4.94 H new ATOM 0 HG3 LYS A 5 -10.411 -2.915 11.748 1.00 4.94 H new ATOM 0 HD2 LYS A 5 -10.931 -1.188 13.464 1.00 6.98 H new ATOM 0 HD3 LYS A 5 -12.276 -0.606 12.503 1.00 6.98 H new ATOM 0 HE2 LYS A 5 -13.509 -2.669 12.782 1.00 7.27 H new ATOM 0 HE3 LYS A 5 -12.100 -3.518 13.388 1.00 7.27 H new ATOM 0 HZ1 LYS A 5 -13.787 -2.749 15.071 1.00 9.88 H new ATOM 0 HZ2 LYS A 5 -12.168 -2.353 15.395 1.00 9.88 H new ATOM 0 HZ3 LYS A 5 -13.226 -1.171 14.792 1.00 9.88 H new ATOM 77 N PRO A 6 -7.971 0.395 9.010 1.00 1.85 N ATOM 78 CA PRO A 6 -7.538 1.243 7.918 1.00 0.50 C ATOM 79 C PRO A 6 -6.466 0.532 7.096 1.00 0.45 C ATOM 80 O PRO A 6 -5.614 -0.162 7.654 1.00 0.60 O ATOM 81 CB PRO A 6 -6.982 2.513 8.568 1.00 1.14 C ATOM 82 CG PRO A 6 -6.881 2.232 10.069 1.00 2.14 C ATOM 83 CD PRO A 6 -7.595 0.904 10.318 1.00 2.39 C ATOM 0 HA PRO A 6 -8.355 1.479 7.236 1.00 0.50 H new ATOM 0 HB2 PRO A 6 -6.005 2.763 8.155 1.00 1.14 H new ATOM 0 HB3 PRO A 6 -7.636 3.364 8.377 1.00 1.14 H new ATOM 0 HG2 PRO A 6 -5.839 2.175 10.382 1.00 2.14 H new ATOM 0 HG3 PRO A 6 -7.344 3.034 10.645 1.00 2.14 H new ATOM 0 HD2 PRO A 6 -6.942 0.202 10.836 1.00 2.39 H new ATOM 0 HD3 PRO A 6 -8.473 1.046 10.948 1.00 2.39 H new ATOM 91 N PHE A 7 -6.505 0.706 5.770 1.00 0.36 N ATOM 92 CA PHE A 7 -5.534 0.085 4.887 1.00 0.27 C ATOM 93 C PHE A 7 -4.218 0.853 4.972 1.00 0.18 C ATOM 94 O PHE A 7 -3.951 1.725 4.147 1.00 0.16 O ATOM 95 CB PHE A 7 -6.082 0.070 3.457 1.00 0.21 C ATOM 96 CG PHE A 7 -7.356 -0.735 3.319 1.00 0.39 C ATOM 97 CD1 PHE A 7 -7.293 -2.137 3.224 1.00 0.55 C ATOM 98 CD2 PHE A 7 -8.605 -0.087 3.295 1.00 0.48 C ATOM 99 CE1 PHE A 7 -8.474 -2.888 3.106 1.00 0.71 C ATOM 100 CE2 PHE A 7 -9.786 -0.840 3.175 1.00 0.66 C ATOM 101 CZ PHE A 7 -9.720 -2.240 3.080 1.00 0.75 C ATOM 0 H PHE A 7 -7.204 1.275 5.292 1.00 0.36 H new ATOM 0 HA PHE A 7 -5.350 -0.946 5.189 1.00 0.27 H new ATOM 0 HB2 PHE A 7 -6.270 1.094 3.135 1.00 0.21 H new ATOM 0 HB3 PHE A 7 -5.325 -0.341 2.788 1.00 0.21 H new ATOM 0 HD1 PHE A 7 -6.336 -2.636 3.242 1.00 0.55 H new ATOM 0 HD2 PHE A 7 -8.656 0.989 3.369 1.00 0.48 H new ATOM 0 HE1 PHE A 7 -8.424 -3.965 3.035 1.00 0.71 H new ATOM 0 HE2 PHE A 7 -10.744 -0.342 3.156 1.00 0.66 H new ATOM 0 HZ PHE A 7 -10.627 -2.818 2.987 1.00 0.75 H new ATOM 111 N LEU A 8 -3.405 0.525 5.983 1.00 0.43 N ATOM 112 CA LEU A 8 -2.120 1.169 6.200 1.00 0.42 C ATOM 113 C LEU A 8 -1.021 0.361 5.510 1.00 0.53 C ATOM 114 O LEU A 8 -0.863 -0.829 5.777 1.00 0.83 O ATOM 115 CB LEU A 8 -1.863 1.267 7.710 1.00 0.70 C ATOM 116 CG LEU A 8 -0.634 2.146 7.993 1.00 1.20 C ATOM 117 CD1 LEU A 8 -0.996 3.625 7.818 1.00 1.82 C ATOM 118 CD2 LEU A 8 -0.161 1.908 9.428 1.00 1.90 C ATOM 0 H LEU A 8 -3.627 -0.196 6.670 1.00 0.43 H new ATOM 0 HA LEU A 8 -2.123 2.173 5.776 1.00 0.42 H new ATOM 0 HB2 LEU A 8 -2.738 1.685 8.207 1.00 0.70 H new ATOM 0 HB3 LEU A 8 -1.707 0.271 8.123 1.00 0.70 H new ATOM 0 HG LEU A 8 0.160 1.886 7.293 1.00 1.20 H new ATOM 0 HD11 LEU A 8 -0.120 4.241 8.020 1.00 1.82 H new ATOM 0 HD12 LEU A 8 -1.333 3.799 6.796 1.00 1.82 H new ATOM 0 HD13 LEU A 8 -1.793 3.889 8.513 1.00 1.82 H new ATOM 0 HD21 LEU A 8 0.711 2.530 9.632 1.00 1.90 H new ATOM 0 HD22 LEU A 8 -0.961 2.166 10.122 1.00 1.90 H new ATOM 0 HD23 LEU A 8 0.105 0.858 9.554 1.00 1.90 H new ATOM 130 N CYS A 9 -0.264 1.009 4.619 1.00 0.44 N ATOM 131 CA CYS A 9 0.813 0.348 3.893 1.00 0.69 C ATOM 132 C CYS A 9 1.911 -0.072 4.870 1.00 0.74 C ATOM 133 O CYS A 9 2.312 0.706 5.730 1.00 0.25 O ATOM 134 CB CYS A 9 1.351 1.294 2.816 1.00 0.75 C ATOM 135 SG CYS A 9 3.080 0.886 2.454 1.00 1.20 S ATOM 0 H CYS A 9 -0.382 1.995 4.386 1.00 0.44 H new ATOM 0 HA CYS A 9 0.440 -0.551 3.403 1.00 0.69 H new ATOM 0 HB2 CYS A 9 0.750 1.209 1.911 1.00 0.75 H new ATOM 0 HB3 CYS A 9 1.274 2.327 3.154 1.00 0.75 H new ATOM 0 HG CYS A 9 3.811 1.955 2.565 1.00 1.20 H new ATOM 140 N THR A 10 2.391 -1.314 4.723 1.00 1.66 N ATOM 141 CA THR A 10 3.419 -1.871 5.589 1.00 1.87 C ATOM 142 C THR A 10 4.795 -1.273 5.261 1.00 1.52 C ATOM 143 O THR A 10 5.655 -1.956 4.709 1.00 1.79 O ATOM 144 CB THR A 10 3.428 -3.402 5.416 1.00 2.88 C ATOM 145 OG1 THR A 10 2.107 -3.866 5.216 1.00 3.59 O ATOM 146 CG2 THR A 10 4.017 -4.062 6.664 1.00 2.95 C ATOM 0 H THR A 10 2.072 -1.956 3.997 1.00 1.66 H new ATOM 0 HA THR A 10 3.199 -1.621 6.627 1.00 1.87 H new ATOM 0 HB THR A 10 4.038 -3.660 4.550 1.00 2.88 H new ATOM 0 HG1 THR A 10 2.069 -4.830 5.390 1.00 3.59 H new ATOM 0 HG21 THR A 10 4.021 -5.144 6.536 1.00 2.95 H new ATOM 0 HG22 THR A 10 5.038 -3.711 6.814 1.00 2.95 H new ATOM 0 HG23 THR A 10 3.413 -3.802 7.533 1.00 2.95 H new ATOM 154 N ALA A 11 5.003 0.002 5.612 1.00 1.26 N ATOM 155 CA ALA A 11 6.279 0.665 5.400 1.00 1.32 C ATOM 156 C ALA A 11 6.429 1.793 6.428 1.00 1.64 C ATOM 157 O ALA A 11 5.460 2.498 6.699 1.00 2.09 O ATOM 158 CB ALA A 11 6.339 1.212 3.977 1.00 1.30 C ATOM 0 H ALA A 11 4.293 0.592 6.047 1.00 1.26 H new ATOM 0 HA ALA A 11 7.099 -0.041 5.529 1.00 1.32 H new ATOM 0 HB1 ALA A 11 7.296 1.709 3.818 1.00 1.30 H new ATOM 0 HB2 ALA A 11 6.234 0.392 3.267 1.00 1.30 H new ATOM 0 HB3 ALA A 11 5.530 1.927 3.828 1.00 1.30 H new ATOM 164 N PRO A 12 7.635 1.965 7.010 1.00 1.82 N ATOM 165 CA PRO A 12 7.883 2.980 8.019 1.00 2.44 C ATOM 166 C PRO A 12 7.790 4.380 7.416 1.00 2.42 C ATOM 167 O PRO A 12 6.855 5.123 7.706 1.00 2.73 O ATOM 168 CB PRO A 12 9.292 2.692 8.543 1.00 2.84 C ATOM 169 CG PRO A 12 9.943 1.761 7.518 1.00 2.51 C ATOM 170 CD PRO A 12 8.801 1.160 6.703 1.00 1.83 C ATOM 0 HA PRO A 12 7.144 2.948 8.820 1.00 2.44 H new ATOM 0 HB2 PRO A 12 9.864 3.614 8.651 1.00 2.84 H new ATOM 0 HB3 PRO A 12 9.254 2.223 9.526 1.00 2.84 H new ATOM 0 HG2 PRO A 12 10.632 2.310 6.876 1.00 2.51 H new ATOM 0 HG3 PRO A 12 10.521 0.980 8.013 1.00 2.51 H new ATOM 0 HD2 PRO A 12 9.025 1.186 5.637 1.00 1.83 H new ATOM 0 HD3 PRO A 12 8.637 0.116 6.969 1.00 1.83 H new ATOM 178 N GLY A 13 8.770 4.740 6.573 1.00 2.19 N ATOM 179 CA GLY A 13 8.821 6.058 5.955 1.00 2.15 C ATOM 180 C GLY A 13 7.864 6.155 4.766 1.00 1.77 C ATOM 181 O GLY A 13 8.033 7.019 3.910 1.00 1.73 O ATOM 0 H GLY A 13 9.540 4.126 6.307 1.00 2.19 H new ATOM 0 HA2 GLY A 13 8.564 6.818 6.693 1.00 2.15 H new ATOM 0 HA3 GLY A 13 9.838 6.267 5.623 1.00 2.15 H new ATOM 185 N CYS A 14 6.857 5.276 4.706 1.00 1.58 N ATOM 186 CA CYS A 14 5.882 5.302 3.628 1.00 1.46 C ATOM 187 C CYS A 14 4.598 4.632 4.078 1.00 1.68 C ATOM 188 O CYS A 14 3.975 3.898 3.309 1.00 3.19 O ATOM 189 CB CYS A 14 6.453 4.580 2.420 1.00 1.13 C ATOM 190 SG CYS A 14 5.546 5.100 0.944 1.00 1.71 S ATOM 0 H CYS A 14 6.702 4.540 5.395 1.00 1.58 H new ATOM 0 HA CYS A 14 5.661 6.335 3.360 1.00 1.46 H new ATOM 0 HB2 CYS A 14 7.513 4.808 2.311 1.00 1.13 H new ATOM 0 HB3 CYS A 14 6.371 3.501 2.552 1.00 1.13 H new ATOM 0 HG CYS A 14 4.519 4.323 0.769 1.00 1.71 H new ATOM 195 N GLY A 15 4.200 4.877 5.322 1.00 0.21 N ATOM 196 CA GLY A 15 3.003 4.280 5.865 1.00 0.38 C ATOM 197 C GLY A 15 1.771 5.048 5.395 1.00 0.23 C ATOM 198 O GLY A 15 1.037 5.602 6.210 1.00 0.26 O ATOM 0 H GLY A 15 4.697 5.489 5.969 1.00 0.21 H new ATOM 0 HA2 GLY A 15 2.933 3.238 5.551 1.00 0.38 H new ATOM 0 HA3 GLY A 15 3.048 4.282 6.954 1.00 0.38 H new ATOM 202 N GLN A 16 1.547 5.079 4.076 1.00 0.25 N ATOM 203 CA GLN A 16 0.406 5.772 3.505 1.00 0.21 C ATOM 204 C GLN A 16 -0.868 4.988 3.803 1.00 0.18 C ATOM 205 O GLN A 16 -0.813 3.784 4.068 1.00 0.18 O ATOM 206 CB GLN A 16 0.611 5.940 1.998 1.00 0.34 C ATOM 207 CG GLN A 16 1.771 6.911 1.741 1.00 0.18 C ATOM 208 CD GLN A 16 1.915 7.224 0.255 1.00 0.52 C ATOM 209 OE1 GLN A 16 1.202 6.669 -0.575 1.00 2.30 O ATOM 210 NE2 GLN A 16 2.847 8.117 -0.079 1.00 1.96 N ATOM 0 H GLN A 16 2.149 4.627 3.388 1.00 0.25 H new ATOM 0 HA GLN A 16 0.311 6.762 3.950 1.00 0.21 H new ATOM 0 HB2 GLN A 16 0.824 4.974 1.540 1.00 0.34 H new ATOM 0 HB3 GLN A 16 -0.302 6.318 1.537 1.00 0.34 H new ATOM 0 HG2 GLN A 16 1.604 7.835 2.295 1.00 0.18 H new ATOM 0 HG3 GLN A 16 2.699 6.479 2.115 1.00 0.18 H new ATOM 0 HE21 GLN A 16 3.417 8.554 0.645 1.00 1.96 H new ATOM 0 HE22 GLN A 16 2.990 8.363 -1.059 1.00 1.96 H new ATOM 219 N ARG A 17 -2.010 5.680 3.762 1.00 0.17 N ATOM 220 CA ARG A 17 -3.305 5.082 4.055 1.00 0.15 C ATOM 221 C ARG A 17 -4.211 5.249 2.850 1.00 0.14 C ATOM 222 O ARG A 17 -4.100 6.234 2.120 1.00 0.21 O ATOM 223 CB ARG A 17 -3.906 5.756 5.297 1.00 0.20 C ATOM 224 CG ARG A 17 -5.224 5.074 5.697 1.00 0.61 C ATOM 225 CD ARG A 17 -6.420 5.856 5.135 1.00 1.12 C ATOM 226 NE ARG A 17 -7.649 5.053 5.208 1.00 1.08 N ATOM 227 CZ ARG A 17 -8.493 5.073 6.256 1.00 0.35 C ATOM 228 NH1 ARG A 17 -8.208 5.798 7.347 1.00 2.91 N ATOM 229 NH2 ARG A 17 -9.626 4.361 6.207 1.00 1.47 N ATOM 0 H ARG A 17 -2.057 6.671 3.524 1.00 0.17 H new ATOM 0 HA ARG A 17 -3.195 4.018 4.262 1.00 0.15 H new ATOM 0 HB2 ARG A 17 -3.198 5.705 6.124 1.00 0.20 H new ATOM 0 HB3 ARG A 17 -4.083 6.812 5.094 1.00 0.20 H new ATOM 0 HG2 ARG A 17 -5.241 4.051 5.321 1.00 0.61 H new ATOM 0 HG3 ARG A 17 -5.297 5.016 6.783 1.00 0.61 H new ATOM 0 HD2 ARG A 17 -6.551 6.782 5.696 1.00 1.12 H new ATOM 0 HD3 ARG A 17 -6.224 6.135 4.100 1.00 1.12 H new ATOM 0 HE ARG A 17 -7.875 4.446 4.420 1.00 1.08 H new ATOM 0 HH11 ARG A 17 -7.345 6.341 7.388 1.00 2.91 H new ATOM 0 HH12 ARG A 17 -8.854 5.807 8.136 1.00 2.91 H new ATOM 0 HH21 ARG A 17 -9.845 3.808 5.379 1.00 1.47 H new ATOM 0 HH22 ARG A 17 -10.270 4.372 6.998 1.00 1.47 H new ATOM 243 N PHE A 18 -5.105 4.279 2.642 1.00 0.14 N ATOM 244 CA PHE A 18 -6.018 4.303 1.511 1.00 0.23 C ATOM 245 C PHE A 18 -7.410 3.863 1.951 1.00 0.32 C ATOM 246 O PHE A 18 -7.579 3.295 3.030 1.00 0.33 O ATOM 247 CB PHE A 18 -5.470 3.388 0.417 1.00 0.23 C ATOM 248 CG PHE A 18 -4.044 3.733 0.032 1.00 0.18 C ATOM 249 CD1 PHE A 18 -2.975 3.219 0.784 1.00 0.14 C ATOM 250 CD2 PHE A 18 -3.788 4.591 -1.051 1.00 0.29 C ATOM 251 CE1 PHE A 18 -1.655 3.561 0.461 1.00 0.23 C ATOM 252 CE2 PHE A 18 -2.464 4.934 -1.376 1.00 0.33 C ATOM 253 CZ PHE A 18 -1.399 4.420 -0.616 1.00 0.30 C ATOM 0 H PHE A 18 -5.211 3.466 3.249 1.00 0.14 H new ATOM 0 HA PHE A 18 -6.101 5.316 1.118 1.00 0.23 H new ATOM 0 HB2 PHE A 18 -5.511 2.354 0.759 1.00 0.23 H new ATOM 0 HB3 PHE A 18 -6.108 3.458 -0.464 1.00 0.23 H new ATOM 0 HD1 PHE A 18 -3.171 2.557 1.615 1.00 0.14 H new ATOM 0 HD2 PHE A 18 -4.607 4.986 -1.633 1.00 0.29 H new ATOM 0 HE1 PHE A 18 -0.836 3.163 1.042 1.00 0.23 H new ATOM 0 HE2 PHE A 18 -2.265 5.592 -2.209 1.00 0.33 H new ATOM 0 HZ PHE A 18 -0.382 4.688 -0.863 1.00 0.30 H new ATOM 263 N THR A 19 -8.405 4.136 1.107 1.00 0.41 N ATOM 264 CA THR A 19 -9.788 3.783 1.387 1.00 0.50 C ATOM 265 C THR A 19 -10.048 2.318 1.032 1.00 0.41 C ATOM 266 O THR A 19 -11.033 1.743 1.488 1.00 0.37 O ATOM 267 CB THR A 19 -10.706 4.702 0.573 1.00 0.62 C ATOM 268 OG1 THR A 19 -10.280 4.723 -0.774 1.00 0.64 O ATOM 269 CG2 THR A 19 -10.655 6.122 1.143 1.00 0.62 C ATOM 0 H THR A 19 -8.271 4.607 0.213 1.00 0.41 H new ATOM 0 HA THR A 19 -9.990 3.912 2.450 1.00 0.50 H new ATOM 0 HB THR A 19 -11.728 4.327 0.628 1.00 0.62 H new ATOM 0 HG1 THR A 19 -10.868 5.309 -1.294 1.00 0.64 H new ATOM 0 HG21 THR A 19 -11.309 6.771 0.561 1.00 0.62 H new ATOM 0 HG22 THR A 19 -10.987 6.109 2.181 1.00 0.62 H new ATOM 0 HG23 THR A 19 -9.633 6.498 1.093 1.00 0.62 H new ATOM 277 N ASN A 20 -9.168 1.721 0.214 1.00 0.43 N ATOM 278 CA ASN A 20 -9.318 0.338 -0.216 1.00 0.34 C ATOM 279 C ASN A 20 -7.975 -0.378 -0.205 1.00 0.39 C ATOM 280 O ASN A 20 -6.927 0.242 -0.014 1.00 0.64 O ATOM 281 CB ASN A 20 -9.905 0.299 -1.633 1.00 0.29 C ATOM 282 CG ASN A 20 -9.158 1.228 -2.588 1.00 2.19 C ATOM 283 OD1 ASN A 20 -8.000 1.563 -2.359 1.00 4.43 O ATOM 284 ND2 ASN A 20 -9.824 1.641 -3.666 1.00 1.72 N ATOM 0 H ASN A 20 -8.341 2.186 -0.161 1.00 0.43 H new ATOM 0 HA ASN A 20 -9.990 -0.168 0.477 1.00 0.34 H new ATOM 0 HB2 ASN A 20 -9.864 -0.721 -2.014 1.00 0.29 H new ATOM 0 HB3 ASN A 20 -10.956 0.585 -1.598 1.00 0.29 H new ATOM 0 HD21 ASN A 20 -9.372 2.260 -4.339 1.00 1.72 H new ATOM 0 HD22 ASN A 20 -10.786 1.338 -3.818 1.00 1.72 H new ATOM 291 N GLU A 21 -8.021 -1.694 -0.434 1.00 0.22 N ATOM 292 CA GLU A 21 -6.829 -2.512 -0.521 1.00 0.22 C ATOM 293 C GLU A 21 -6.275 -2.438 -1.947 1.00 0.14 C ATOM 294 O GLU A 21 -5.108 -2.722 -2.170 1.00 0.08 O ATOM 295 CB GLU A 21 -7.178 -3.956 -0.143 1.00 0.25 C ATOM 296 CG GLU A 21 -5.913 -4.702 0.289 1.00 2.65 C ATOM 297 CD GLU A 21 -6.252 -6.103 0.780 1.00 2.76 C ATOM 298 OE1 GLU A 21 -6.977 -6.188 1.794 1.00 2.69 O ATOM 299 OE2 GLU A 21 -5.777 -7.062 0.134 1.00 2.93 O ATOM 0 H GLU A 21 -8.890 -2.213 -0.563 1.00 0.22 H new ATOM 0 HA GLU A 21 -6.068 -2.149 0.169 1.00 0.22 H new ATOM 0 HB2 GLU A 21 -7.909 -3.963 0.666 1.00 0.25 H new ATOM 0 HB3 GLU A 21 -7.637 -4.462 -0.992 1.00 0.25 H new ATOM 0 HG2 GLU A 21 -5.218 -4.764 -0.548 1.00 2.65 H new ATOM 0 HG3 GLU A 21 -5.410 -4.146 1.080 1.00 2.65 H new ATOM 306 N ASP A 22 -7.126 -2.049 -2.909 1.00 0.18 N ATOM 307 CA ASP A 22 -6.729 -1.925 -4.304 1.00 0.11 C ATOM 308 C ASP A 22 -5.579 -0.931 -4.435 1.00 0.09 C ATOM 309 O ASP A 22 -4.541 -1.247 -5.016 1.00 0.10 O ATOM 310 CB ASP A 22 -7.933 -1.463 -5.131 1.00 0.17 C ATOM 311 CG ASP A 22 -9.104 -2.426 -4.982 1.00 0.25 C ATOM 312 OD1 ASP A 22 -9.788 -2.327 -3.939 1.00 0.37 O ATOM 313 OD2 ASP A 22 -9.292 -3.240 -5.910 1.00 0.22 O ATOM 0 H ASP A 22 -8.103 -1.814 -2.734 1.00 0.18 H new ATOM 0 HA ASP A 22 -6.389 -2.892 -4.675 1.00 0.11 H new ATOM 0 HB2 ASP A 22 -8.236 -0.466 -4.812 1.00 0.17 H new ATOM 0 HB3 ASP A 22 -7.650 -1.390 -6.181 1.00 0.17 H new ATOM 318 N HIS A 23 -5.760 0.279 -3.891 1.00 0.15 N ATOM 319 CA HIS A 23 -4.731 1.303 -3.955 1.00 0.20 C ATOM 320 C HIS A 23 -3.544 0.878 -3.097 1.00 0.22 C ATOM 321 O HIS A 23 -2.402 1.231 -3.394 1.00 0.27 O ATOM 322 CB HIS A 23 -5.290 2.644 -3.474 1.00 0.26 C ATOM 323 CG HIS A 23 -6.482 3.113 -4.269 1.00 0.46 C ATOM 324 ND1 HIS A 23 -7.222 4.235 -3.911 1.00 1.95 N ATOM 325 CD2 HIS A 23 -7.096 2.634 -5.401 1.00 2.34 C ATOM 326 CE1 HIS A 23 -8.207 4.359 -4.823 1.00 1.26 C ATOM 327 NE2 HIS A 23 -8.188 3.409 -5.759 1.00 1.70 N ATOM 0 H HIS A 23 -6.610 0.564 -3.405 1.00 0.15 H new ATOM 0 HA HIS A 23 -4.400 1.423 -4.987 1.00 0.20 H new ATOM 0 HB2 HIS A 23 -5.573 2.556 -2.425 1.00 0.26 H new ATOM 0 HB3 HIS A 23 -4.505 3.398 -3.530 1.00 0.26 H new ATOM 0 HD2 HIS A 23 -6.768 1.761 -5.945 1.00 2.34 H new ATOM 0 HE1 HIS A 23 -8.941 5.151 -4.798 1.00 1.26 H new ATOM 0 HE2 HIS A 23 -8.823 3.283 -6.547 1.00 1.70 H new ATOM 335 N LEU A 24 -3.811 0.111 -2.036 1.00 0.19 N ATOM 336 CA LEU A 24 -2.752 -0.381 -1.172 1.00 0.22 C ATOM 337 C LEU A 24 -1.901 -1.397 -1.933 1.00 0.23 C ATOM 338 O LEU A 24 -0.694 -1.457 -1.742 1.00 0.32 O ATOM 339 CB LEU A 24 -3.362 -1.026 0.073 1.00 0.19 C ATOM 340 CG LEU A 24 -2.303 -1.143 1.185 1.00 0.19 C ATOM 341 CD1 LEU A 24 -2.294 0.127 2.020 1.00 0.19 C ATOM 342 CD2 LEU A 24 -2.642 -2.334 2.085 1.00 0.15 C ATOM 0 H LEU A 24 -4.750 -0.178 -1.761 1.00 0.19 H new ATOM 0 HA LEU A 24 -2.118 0.450 -0.863 1.00 0.22 H new ATOM 0 HB2 LEU A 24 -4.204 -0.430 0.424 1.00 0.19 H new ATOM 0 HB3 LEU A 24 -3.751 -2.014 -0.174 1.00 0.19 H new ATOM 0 HG LEU A 24 -1.321 -1.288 0.734 1.00 0.19 H new ATOM 0 HD11 LEU A 24 -1.544 0.041 2.806 1.00 0.19 H new ATOM 0 HD12 LEU A 24 -2.056 0.979 1.383 1.00 0.19 H new ATOM 0 HD13 LEU A 24 -3.276 0.273 2.470 1.00 0.19 H new ATOM 0 HD21 LEU A 24 -1.894 -2.419 2.873 1.00 0.15 H new ATOM 0 HD22 LEU A 24 -3.625 -2.184 2.532 1.00 0.15 H new ATOM 0 HD23 LEU A 24 -2.649 -3.248 1.491 1.00 0.15 H new ATOM 354 N ALA A 25 -2.542 -2.201 -2.792 1.00 0.14 N ATOM 355 CA ALA A 25 -1.867 -3.239 -3.555 1.00 0.16 C ATOM 356 C ALA A 25 -0.830 -2.632 -4.492 1.00 0.14 C ATOM 357 O ALA A 25 0.345 -2.977 -4.412 1.00 0.19 O ATOM 358 CB ALA A 25 -2.904 -4.037 -4.345 1.00 0.15 C ATOM 0 H ALA A 25 -3.544 -2.143 -2.972 1.00 0.14 H new ATOM 0 HA ALA A 25 -1.345 -3.906 -2.869 1.00 0.16 H new ATOM 0 HB1 ALA A 25 -2.403 -4.817 -4.919 1.00 0.15 H new ATOM 0 HB2 ALA A 25 -3.614 -4.493 -3.656 1.00 0.15 H new ATOM 0 HB3 ALA A 25 -3.435 -3.371 -5.025 1.00 0.15 H new ATOM 364 N VAL A 26 -1.260 -1.733 -5.386 1.00 0.10 N ATOM 365 CA VAL A 26 -0.349 -1.107 -6.341 1.00 0.14 C ATOM 366 C VAL A 26 0.782 -0.394 -5.597 1.00 0.17 C ATOM 367 O VAL A 26 1.934 -0.439 -6.025 1.00 0.22 O ATOM 368 CB VAL A 26 -1.115 -0.130 -7.255 1.00 0.17 C ATOM 369 CG1 VAL A 26 -2.157 -0.900 -8.071 1.00 0.18 C ATOM 370 CG2 VAL A 26 -1.818 0.953 -6.427 1.00 0.15 C ATOM 0 H VAL A 26 -2.230 -1.426 -5.465 1.00 0.10 H new ATOM 0 HA VAL A 26 0.090 -1.880 -6.971 1.00 0.14 H new ATOM 0 HB VAL A 26 -0.400 0.350 -7.923 1.00 0.17 H new ATOM 0 HG11 VAL A 26 -2.698 -0.208 -8.717 1.00 0.18 H new ATOM 0 HG12 VAL A 26 -1.658 -1.652 -8.682 1.00 0.18 H new ATOM 0 HG13 VAL A 26 -2.859 -1.390 -7.396 1.00 0.18 H new ATOM 0 HG21 VAL A 26 -2.352 1.631 -7.093 1.00 0.15 H new ATOM 0 HG22 VAL A 26 -2.525 0.485 -5.742 1.00 0.15 H new ATOM 0 HG23 VAL A 26 -1.077 1.513 -5.857 1.00 0.15 H new ATOM 380 N HIS A 27 0.453 0.260 -4.480 1.00 0.16 N ATOM 381 CA HIS A 27 1.432 0.977 -3.690 1.00 0.22 C ATOM 382 C HIS A 27 2.421 -0.011 -3.056 1.00 0.18 C ATOM 383 O HIS A 27 3.623 0.241 -3.035 1.00 0.15 O ATOM 384 CB HIS A 27 0.693 1.794 -2.633 1.00 0.38 C ATOM 385 CG HIS A 27 1.619 2.595 -1.775 1.00 0.72 C ATOM 386 ND1 HIS A 27 2.139 3.822 -2.162 1.00 0.94 N ATOM 387 CD2 HIS A 27 2.136 2.366 -0.536 1.00 0.96 C ATOM 388 CE1 HIS A 27 2.921 4.246 -1.151 1.00 1.21 C ATOM 389 NE2 HIS A 27 2.962 3.399 -0.120 1.00 1.23 N ATOM 0 H HIS A 27 -0.496 0.302 -4.108 1.00 0.16 H new ATOM 0 HA HIS A 27 2.011 1.654 -4.318 1.00 0.22 H new ATOM 0 HB2 HIS A 27 -0.012 2.464 -3.125 1.00 0.38 H new ATOM 0 HB3 HIS A 27 0.109 1.123 -2.003 1.00 0.38 H new ATOM 0 HD1 HIS A 27 1.963 4.308 -3.041 1.00 0.94 H new ATOM 0 HD2 HIS A 27 1.927 1.485 0.052 1.00 0.96 H new ATOM 0 HE1 HIS A 27 3.462 5.180 -1.172 1.00 1.21 H new ATOM 397 N LYS A 28 1.909 -1.139 -2.549 1.00 0.19 N ATOM 398 CA LYS A 28 2.743 -2.173 -1.949 1.00 0.19 C ATOM 399 C LYS A 28 3.633 -2.804 -3.020 1.00 0.17 C ATOM 400 O LYS A 28 4.756 -3.201 -2.730 1.00 0.14 O ATOM 401 CB LYS A 28 1.856 -3.242 -1.297 1.00 0.19 C ATOM 402 CG LYS A 28 1.271 -2.712 0.020 1.00 2.35 C ATOM 403 CD LYS A 28 2.045 -3.288 1.214 1.00 1.82 C ATOM 404 CE LYS A 28 1.551 -4.708 1.518 1.00 2.67 C ATOM 405 NZ LYS A 28 2.237 -5.273 2.696 1.00 3.40 N ATOM 0 H LYS A 28 0.912 -1.354 -2.545 1.00 0.19 H new ATOM 0 HA LYS A 28 3.377 -1.727 -1.182 1.00 0.19 H new ATOM 0 HB2 LYS A 28 1.050 -3.520 -1.976 1.00 0.19 H new ATOM 0 HB3 LYS A 28 2.439 -4.143 -1.108 1.00 0.19 H new ATOM 0 HG2 LYS A 28 1.321 -1.623 0.036 1.00 2.35 H new ATOM 0 HG3 LYS A 28 0.218 -2.984 0.094 1.00 2.35 H new ATOM 0 HD2 LYS A 28 3.112 -3.304 0.994 1.00 1.82 H new ATOM 0 HD3 LYS A 28 1.910 -2.651 2.088 1.00 1.82 H new ATOM 0 HE2 LYS A 28 0.475 -4.691 1.694 1.00 2.67 H new ATOM 0 HE3 LYS A 28 1.723 -5.348 0.653 1.00 2.67 H new ATOM 0 HZ1 LYS A 28 1.801 -6.183 2.949 1.00 3.40 H new ATOM 0 HZ2 LYS A 28 3.242 -5.421 2.475 1.00 3.40 H new ATOM 0 HZ3 LYS A 28 2.152 -4.614 3.496 1.00 3.40 H new ATOM 419 N HIS A 29 3.128 -2.898 -4.257 1.00 0.24 N ATOM 420 CA HIS A 29 3.881 -3.484 -5.354 1.00 0.24 C ATOM 421 C HIS A 29 5.154 -2.671 -5.609 1.00 0.22 C ATOM 422 O HIS A 29 6.183 -3.237 -5.962 1.00 0.16 O ATOM 423 CB HIS A 29 3.002 -3.541 -6.607 1.00 0.33 C ATOM 424 CG HIS A 29 3.599 -4.386 -7.704 1.00 0.51 C ATOM 425 ND1 HIS A 29 4.256 -5.591 -7.465 1.00 0.58 N ATOM 426 CD2 HIS A 29 3.647 -4.226 -9.066 1.00 1.64 C ATOM 427 CE1 HIS A 29 4.647 -6.066 -8.664 1.00 0.10 C ATOM 428 NE2 HIS A 29 4.304 -5.279 -9.685 1.00 1.32 N ATOM 0 H HIS A 29 2.197 -2.572 -4.515 1.00 0.24 H new ATOM 0 HA HIS A 29 4.177 -4.500 -5.093 1.00 0.24 H new ATOM 0 HB2 HIS A 29 2.023 -3.939 -6.340 1.00 0.33 H new ATOM 0 HB3 HIS A 29 2.844 -2.529 -6.980 1.00 0.33 H new ATOM 0 HD1 HIS A 29 4.411 -6.029 -6.557 1.00 0.58 H new ATOM 0 HD2 HIS A 29 3.225 -3.383 -9.592 1.00 1.64 H new ATOM 0 HE1 HIS A 29 5.186 -6.994 -8.786 1.00 0.10 H new ATOM 436 N LYS A 30 5.092 -1.345 -5.421 1.00 0.34 N ATOM 437 CA LYS A 30 6.266 -0.500 -5.603 1.00 0.44 C ATOM 438 C LYS A 30 7.319 -0.868 -4.557 1.00 0.41 C ATOM 439 O LYS A 30 8.504 -0.940 -4.872 1.00 0.51 O ATOM 440 CB LYS A 30 5.881 0.983 -5.490 1.00 0.58 C ATOM 441 CG LYS A 30 4.889 1.381 -6.599 1.00 1.53 C ATOM 442 CD LYS A 30 5.466 1.113 -8.003 1.00 2.75 C ATOM 443 CE LYS A 30 6.837 1.783 -8.160 1.00 2.67 C ATOM 444 NZ LYS A 30 7.287 1.745 -9.563 1.00 2.54 N ATOM 0 H LYS A 30 4.247 -0.844 -5.146 1.00 0.34 H new ATOM 0 HA LYS A 30 6.680 -0.664 -6.598 1.00 0.44 H new ATOM 0 HB2 LYS A 30 5.436 1.174 -4.513 1.00 0.58 H new ATOM 0 HB3 LYS A 30 6.776 1.601 -5.559 1.00 0.58 H new ATOM 0 HG2 LYS A 30 3.961 0.823 -6.474 1.00 1.53 H new ATOM 0 HG3 LYS A 30 4.641 2.438 -6.503 1.00 1.53 H new ATOM 0 HD2 LYS A 30 5.559 0.039 -8.165 1.00 2.75 H new ATOM 0 HD3 LYS A 30 4.781 1.491 -8.762 1.00 2.75 H new ATOM 0 HE2 LYS A 30 6.781 2.817 -7.820 1.00 2.67 H new ATOM 0 HE3 LYS A 30 7.567 1.279 -7.527 1.00 2.67 H new ATOM 0 HZ1 LYS A 30 8.097 2.386 -9.685 1.00 2.54 H new ATOM 0 HZ2 LYS A 30 7.572 0.776 -9.810 1.00 2.54 H new ATOM 0 HZ3 LYS A 30 6.510 2.046 -10.185 1.00 2.54 H new ATOM 458 N HIS A 31 6.883 -1.111 -3.312 1.00 0.33 N ATOM 459 CA HIS A 31 7.794 -1.509 -2.245 1.00 0.42 C ATOM 460 C HIS A 31 8.372 -2.883 -2.564 1.00 0.54 C ATOM 461 O HIS A 31 9.569 -3.109 -2.402 1.00 0.81 O ATOM 462 CB HIS A 31 7.048 -1.534 -0.910 1.00 0.32 C ATOM 463 CG HIS A 31 6.678 -0.158 -0.433 1.00 0.21 C ATOM 464 ND1 HIS A 31 7.614 0.856 -0.284 1.00 0.27 N ATOM 465 CD2 HIS A 31 5.484 0.406 -0.060 1.00 0.10 C ATOM 466 CE1 HIS A 31 6.951 1.938 0.158 1.00 0.20 C ATOM 467 NE2 HIS A 31 5.641 1.732 0.320 1.00 0.14 N ATOM 0 H HIS A 31 5.907 -1.037 -3.026 1.00 0.33 H new ATOM 0 HA HIS A 31 8.611 -0.791 -2.169 1.00 0.42 H new ATOM 0 HB2 HIS A 31 6.144 -2.135 -1.013 1.00 0.32 H new ATOM 0 HB3 HIS A 31 7.670 -2.021 -0.159 1.00 0.32 H new ATOM 0 HD2 HIS A 31 4.539 -0.117 -0.062 1.00 0.10 H new ATOM 0 HE1 HIS A 31 7.431 2.884 0.363 1.00 0.20 H new ATOM 0 HE2 HIS A 31 4.930 2.388 0.644 1.00 0.14 H new ATOM 475 N GLU A 32 7.510 -3.796 -3.030 1.00 0.39 N ATOM 476 CA GLU A 32 7.923 -5.135 -3.417 1.00 0.58 C ATOM 477 C GLU A 32 9.029 -5.035 -4.467 1.00 0.63 C ATOM 478 O GLU A 32 10.029 -5.751 -4.393 1.00 0.86 O ATOM 479 CB GLU A 32 6.704 -5.884 -3.969 1.00 0.58 C ATOM 480 CG GLU A 32 7.062 -7.341 -4.272 1.00 1.43 C ATOM 481 CD GLU A 32 5.857 -8.086 -4.838 1.00 3.61 C ATOM 482 OE1 GLU A 32 5.079 -7.435 -5.575 1.00 5.27 O ATOM 483 OE2 GLU A 32 5.734 -9.289 -4.524 1.00 4.00 O ATOM 0 H GLU A 32 6.512 -3.620 -3.146 1.00 0.39 H new ATOM 0 HA GLU A 32 8.313 -5.682 -2.559 1.00 0.58 H new ATOM 0 HB2 GLU A 32 5.889 -5.846 -3.246 1.00 0.58 H new ATOM 0 HB3 GLU A 32 6.349 -5.394 -4.876 1.00 0.58 H new ATOM 0 HG2 GLU A 32 7.886 -7.378 -4.985 1.00 1.43 H new ATOM 0 HG3 GLU A 32 7.405 -7.833 -3.362 1.00 1.43 H new ATOM 490 N MET A 33 8.849 -4.132 -5.440 1.00 0.48 N ATOM 491 CA MET A 33 9.828 -3.912 -6.495 1.00 0.63 C ATOM 492 C MET A 33 10.946 -3.003 -5.976 1.00 0.89 C ATOM 493 O MET A 33 11.250 -1.978 -6.586 1.00 1.05 O ATOM 494 CB MET A 33 9.131 -3.279 -7.706 1.00 0.54 C ATOM 495 CG MET A 33 8.162 -4.281 -8.340 1.00 0.32 C ATOM 496 SD MET A 33 7.157 -3.586 -9.679 1.00 0.44 S ATOM 497 CE MET A 33 8.466 -3.189 -10.863 1.00 0.59 C ATOM 0 H MET A 33 8.022 -3.539 -5.512 1.00 0.48 H new ATOM 0 HA MET A 33 10.269 -4.861 -6.799 1.00 0.63 H new ATOM 0 HB2 MET A 33 8.590 -2.384 -7.397 1.00 0.54 H new ATOM 0 HB3 MET A 33 9.874 -2.966 -8.440 1.00 0.54 H new ATOM 0 HG2 MET A 33 8.731 -5.126 -8.727 1.00 0.32 H new ATOM 0 HG3 MET A 33 7.500 -4.670 -7.567 1.00 0.32 H new ATOM 0 HE1 MET A 33 8.023 -2.967 -11.834 1.00 0.59 H new ATOM 0 HE2 MET A 33 9.023 -2.321 -10.512 1.00 0.59 H new ATOM 0 HE3 MET A 33 9.141 -4.040 -10.958 1.00 0.59 H new ATOM 507 N THR A 34 11.559 -3.385 -4.848 1.00 1.03 N ATOM 508 CA THR A 34 12.634 -2.607 -4.245 1.00 1.27 C ATOM 509 C THR A 34 13.813 -2.487 -5.216 1.00 1.65 C ATOM 510 O THR A 34 14.480 -1.454 -5.256 1.00 1.86 O ATOM 511 CB THR A 34 13.057 -3.262 -2.916 1.00 1.43 C ATOM 512 OG1 THR A 34 14.013 -2.446 -2.274 1.00 1.63 O ATOM 513 CG2 THR A 34 13.659 -4.650 -3.162 1.00 1.72 C ATOM 0 H THR A 34 11.322 -4.235 -4.336 1.00 1.03 H new ATOM 0 HA THR A 34 12.282 -1.597 -4.033 1.00 1.27 H new ATOM 0 HB THR A 34 12.174 -3.370 -2.286 1.00 1.43 H new ATOM 0 HG1 THR A 34 14.282 -2.861 -1.428 1.00 1.63 H new ATOM 0 HG21 THR A 34 13.951 -5.094 -2.210 1.00 1.72 H new ATOM 0 HG22 THR A 34 12.919 -5.286 -3.648 1.00 1.72 H new ATOM 0 HG23 THR A 34 14.536 -4.558 -3.803 1.00 1.72 H new ATOM 521 N LEU A 35 14.065 -3.544 -6.001 1.00 1.76 N ATOM 522 CA LEU A 35 15.149 -3.549 -6.972 1.00 2.12 C ATOM 523 C LEU A 35 14.799 -4.497 -8.121 1.00 3.79 C ATOM 524 O LEU A 35 15.655 -5.230 -8.613 1.00 5.45 O ATOM 525 CB LEU A 35 16.451 -3.973 -6.274 1.00 3.11 C ATOM 526 CG LEU A 35 17.668 -3.487 -7.076 1.00 3.38 C ATOM 527 CD1 LEU A 35 17.970 -2.024 -6.728 1.00 2.79 C ATOM 528 CD2 LEU A 35 18.885 -4.349 -6.730 1.00 4.92 C ATOM 0 H LEU A 35 13.524 -4.408 -5.976 1.00 1.76 H new ATOM 0 HA LEU A 35 15.291 -2.551 -7.387 1.00 2.12 H new ATOM 0 HB2 LEU A 35 16.483 -3.560 -5.266 1.00 3.11 H new ATOM 0 HB3 LEU A 35 16.482 -5.058 -6.175 1.00 3.11 H new ATOM 0 HG LEU A 35 17.450 -3.568 -8.141 1.00 3.38 H new ATOM 0 HD11 LEU A 35 18.834 -1.685 -7.300 1.00 2.79 H new ATOM 0 HD12 LEU A 35 17.107 -1.406 -6.974 1.00 2.79 H new ATOM 0 HD13 LEU A 35 18.184 -1.940 -5.663 1.00 2.79 H new ATOM 0 HD21 LEU A 35 19.749 -4.004 -7.299 1.00 4.92 H new ATOM 0 HD22 LEU A 35 19.097 -4.268 -5.664 1.00 4.92 H new ATOM 0 HD23 LEU A 35 18.677 -5.389 -6.981 1.00 4.92 H new ATOM 540 N LYS A 36 13.528 -4.478 -8.546 1.00 3.47 N ATOM 541 CA LYS A 36 13.059 -5.327 -9.632 1.00 5.11 C ATOM 542 C LYS A 36 13.186 -4.577 -10.957 1.00 5.77 C ATOM 543 O LYS A 36 13.618 -5.150 -11.956 1.00 6.94 O ATOM 544 CB LYS A 36 11.602 -5.725 -9.362 1.00 5.28 C ATOM 545 CG LYS A 36 11.051 -6.592 -10.506 1.00 6.40 C ATOM 546 CD LYS A 36 11.852 -7.896 -10.619 1.00 6.37 C ATOM 547 CE LYS A 36 11.134 -8.870 -11.559 1.00 8.09 C ATOM 548 NZ LYS A 36 11.080 -8.343 -12.935 1.00 8.19 N ATOM 0 H LYS A 36 12.808 -3.877 -8.146 1.00 3.47 H new ATOM 0 HA LYS A 36 13.664 -6.232 -9.693 1.00 5.11 H new ATOM 0 HB2 LYS A 36 11.538 -6.273 -8.422 1.00 5.28 H new ATOM 0 HB3 LYS A 36 10.990 -4.830 -9.251 1.00 5.28 H new ATOM 0 HG2 LYS A 36 10.000 -6.817 -10.327 1.00 6.40 H new ATOM 0 HG3 LYS A 36 11.103 -6.042 -11.446 1.00 6.40 H new ATOM 0 HD2 LYS A 36 12.854 -7.686 -10.995 1.00 6.37 H new ATOM 0 HD3 LYS A 36 11.969 -8.347 -9.634 1.00 6.37 H new ATOM 0 HE2 LYS A 36 11.650 -9.830 -11.555 1.00 8.09 H new ATOM 0 HE3 LYS A 36 10.122 -9.050 -11.196 1.00 8.09 H new ATOM 0 HZ1 LYS A 36 10.712 -9.077 -13.574 1.00 8.19 H new ATOM 0 HZ2 LYS A 36 10.454 -7.513 -12.964 1.00 8.19 H new ATOM 0 HZ3 LYS A 36 12.036 -8.067 -13.239 1.00 8.19 H new ATOM 562 N PHE A 37 12.803 -3.293 -10.960 1.00 5.32 N ATOM 563 CA PHE A 37 12.871 -2.465 -12.153 1.00 6.45 C ATOM 564 C PHE A 37 12.857 -0.992 -11.751 1.00 5.72 C ATOM 565 O PHE A 37 13.849 -0.290 -11.930 1.00 6.78 O ATOM 566 CB PHE A 37 11.690 -2.797 -13.073 1.00 7.47 C ATOM 567 CG PHE A 37 11.581 -1.872 -14.268 1.00 8.91 C ATOM 568 CD1 PHE A 37 12.477 -2.009 -15.345 1.00 10.48 C ATOM 569 CD2 PHE A 37 10.588 -0.875 -14.303 1.00 8.94 C ATOM 570 CE1 PHE A 37 12.379 -1.150 -16.453 1.00 12.03 C ATOM 571 CE2 PHE A 37 10.492 -0.018 -15.412 1.00 10.34 C ATOM 572 CZ PHE A 37 11.387 -0.155 -16.487 1.00 11.89 C ATOM 0 H PHE A 37 12.441 -2.810 -10.138 1.00 5.32 H new ATOM 0 HA PHE A 37 13.796 -2.665 -12.695 1.00 6.45 H new ATOM 0 HB2 PHE A 37 11.791 -3.824 -13.425 1.00 7.47 H new ATOM 0 HB3 PHE A 37 10.765 -2.746 -12.498 1.00 7.47 H new ATOM 0 HD1 PHE A 37 13.239 -2.774 -15.320 1.00 10.48 H new ATOM 0 HD2 PHE A 37 9.900 -0.769 -13.477 1.00 8.94 H new ATOM 0 HE1 PHE A 37 13.067 -1.255 -17.279 1.00 12.03 H new ATOM 0 HE2 PHE A 37 9.730 0.747 -15.439 1.00 10.34 H new ATOM 0 HZ PHE A 37 11.312 0.504 -17.339 1.00 11.89 H new ATOM 582 N GLY A 38 11.727 -0.529 -11.206 1.00 4.56 N ATOM 583 CA GLY A 38 11.580 0.852 -10.783 1.00 4.23 C ATOM 584 C GLY A 38 10.108 1.164 -10.535 1.00 3.52 C ATOM 585 O GLY A 38 9.297 0.209 -10.610 1.00 3.09 O ATOM 586 OXT GLY A 38 9.824 2.332 -10.188 1.00 3.57 O ATOM 0 H GLY A 38 10.898 -1.103 -11.050 1.00 4.56 H new ATOM 0 HA2 GLY A 38 12.156 1.027 -9.874 1.00 4.23 H new ATOM 0 HA3 GLY A 38 11.979 1.520 -11.546 1.00 4.23 H new TER 590 GLY A 38