USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 467 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 25 MET CE :methyl -127:sc= 0 (180deg=-0.183) USER MOD Set 1.2: A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 29 THR OG1 : rot 180:sc= 0.135 USER MOD Set 2.2: A 30 HIS : no HD1:sc= 0 X(o=0.14,f=0.37) USER MOD Single : A 1 ARG N :NH3+ 178:sc= 1.28 (180deg=1.21) USER MOD Single : A 4 TYR OH : rot 180:sc= 0.94 USER MOD Single : A 5 SER OG : rot -44:sc= 0.258 USER MOD Single : A 6 HIS : no HE2:sc= -2.99! C(o=-3!,f=-6!) USER MOD Single : A 7 LYS NZ :NH3+ -149:sc= 0.0259 (180deg=0) USER MOD Single : A 9 SER OG : rot -83:sc= 0.656 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 177:sc= -0.0266 (180deg=-0.0552) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc=-0.00881 K(o=-0.0088,f=-1.4!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 167:sc= 1.23 USER MOD Single : A 24 LYS NZ :NH3+ -139:sc= 1.23 (180deg=1.03) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -158:sc= 0.0984 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.0389 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 1.25 K(o=1.3,f=-8.3!) USER MOD Single : A 50 THR OG1 : rot -170:sc= -0.0113 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN : amide:sc= 1.92 K(o=1.9,f=-8.6!) USER MOD Single : A 60 LYS NZ :NH3+ 162:sc= 0.973 (180deg=0.697) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.881 3.329 -0.497 1.00 0.00 N ATOM 2 CA ARG A 1 12.651 2.975 0.228 1.00 0.00 C ATOM 3 C ARG A 1 12.015 1.735 -0.415 1.00 0.00 C ATOM 4 O ARG A 1 11.443 1.832 -1.497 1.00 0.00 O ATOM 5 CB ARG A 1 11.684 4.174 0.239 1.00 0.00 C ATOM 6 CG ARG A 1 10.300 3.887 0.848 1.00 0.00 C ATOM 7 CD ARG A 1 10.320 3.788 2.377 1.00 0.00 C ATOM 8 NE ARG A 1 10.323 5.121 2.998 1.00 0.00 N ATOM 9 CZ ARG A 1 11.174 5.596 3.919 1.00 0.00 C ATOM 10 NH1 ARG A 1 12.245 4.904 4.329 1.00 0.00 N ATOM 11 NH2 ARG A 1 10.920 6.795 4.452 1.00 0.00 N ATOM 0 H1 ARG A 1 14.293 4.189 -0.082 1.00 0.00 H new ATOM 0 H2 ARG A 1 14.564 2.548 -0.424 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.657 3.501 -1.498 1.00 0.00 H new ATOM 0 HA ARG A 1 12.887 2.733 1.264 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.147 4.990 0.794 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.549 4.522 -0.785 1.00 0.00 H new ATOM 0 HG2 ARG A 1 9.609 4.676 0.551 1.00 0.00 H new ATOM 0 HG3 ARG A 1 9.915 2.954 0.435 1.00 0.00 H new ATOM 0 HD2 ARG A 1 9.450 3.227 2.719 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.202 3.234 2.696 1.00 0.00 H new ATOM 0 HE ARG A 1 9.590 5.761 2.692 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.436 3.981 3.938 1.00 0.00 H new ATOM 0 HH12 ARG A 1 12.869 5.300 5.032 1.00 0.00 H new ATOM 0 HH21 ARG A 1 10.098 7.321 4.156 1.00 0.00 H new ATOM 0 HH22 ARG A 1 11.548 7.184 5.155 1.00 0.00 H new ATOM 27 N ILE A 2 12.181 0.565 0.205 1.00 0.00 N ATOM 28 CA ILE A 2 11.550 -0.686 -0.208 1.00 0.00 C ATOM 29 C ILE A 2 10.169 -0.730 0.435 1.00 0.00 C ATOM 30 O ILE A 2 10.064 -0.353 1.597 1.00 0.00 O ATOM 31 CB ILE A 2 12.455 -1.880 0.196 1.00 0.00 C ATOM 32 CG1 ILE A 2 12.836 -2.705 -1.042 1.00 0.00 C ATOM 33 CG2 ILE A 2 11.863 -2.789 1.289 1.00 0.00 C ATOM 34 CD1 ILE A 2 11.661 -3.535 -1.572 1.00 0.00 C ATOM 0 H ILE A 2 12.773 0.461 1.029 1.00 0.00 H new ATOM 0 HA ILE A 2 11.428 -0.751 -1.289 1.00 0.00 H new ATOM 0 HB ILE A 2 13.347 -1.436 0.638 1.00 0.00 H new ATOM 0 HG12 ILE A 2 13.189 -2.036 -1.827 1.00 0.00 H new ATOM 0 HG13 ILE A 2 13.664 -3.369 -0.793 1.00 0.00 H new ATOM 0 HG21 ILE A 2 12.562 -3.596 1.509 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.688 -2.205 2.192 1.00 0.00 H new ATOM 0 HG23 ILE A 2 10.920 -3.210 0.941 1.00 0.00 H new ATOM 0 HD11 ILE A 2 11.981 -4.100 -2.447 1.00 0.00 H new ATOM 0 HD12 ILE A 2 11.324 -4.224 -0.798 1.00 0.00 H new ATOM 0 HD13 ILE A 2 10.842 -2.871 -1.848 1.00 0.00 H new ATOM 46 N CYS A 3 9.119 -1.161 -0.270 1.00 0.00 N ATOM 47 CA CYS A 3 7.783 -1.258 0.310 1.00 0.00 C ATOM 48 C CYS A 3 6.986 -2.368 -0.368 1.00 0.00 C ATOM 49 O CYS A 3 7.431 -2.958 -1.352 1.00 0.00 O ATOM 50 CB CYS A 3 7.070 0.098 0.256 1.00 0.00 C ATOM 51 SG CYS A 3 7.305 1.058 1.771 1.00 0.00 S ATOM 0 H CYS A 3 9.173 -1.449 -1.247 1.00 0.00 H new ATOM 0 HA CYS A 3 7.870 -1.526 1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.443 0.669 -0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.004 -0.061 0.091 1.00 0.00 H new ATOM 56 N TYR A 4 5.819 -2.682 0.194 1.00 0.00 N ATOM 57 CA TYR A 4 4.968 -3.773 -0.253 1.00 0.00 C ATOM 58 C TYR A 4 4.092 -3.309 -1.419 1.00 0.00 C ATOM 59 O TYR A 4 3.838 -2.108 -1.540 1.00 0.00 O ATOM 60 CB TYR A 4 4.160 -4.242 0.967 1.00 0.00 C ATOM 61 CG TYR A 4 4.920 -4.942 2.088 1.00 0.00 C ATOM 62 CD1 TYR A 4 6.294 -5.257 2.009 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.195 -5.338 3.225 1.00 0.00 C ATOM 64 CE1 TYR A 4 6.924 -5.943 3.065 1.00 0.00 C ATOM 65 CE2 TYR A 4 4.818 -6.031 4.272 1.00 0.00 C ATOM 66 CZ TYR A 4 6.184 -6.326 4.195 1.00 0.00 C ATOM 67 OH TYR A 4 6.793 -6.952 5.243 1.00 0.00 O ATOM 0 H TYR A 4 5.435 -2.171 0.989 1.00 0.00 H new ATOM 0 HA TYR A 4 5.545 -4.615 -0.635 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.658 -3.373 1.392 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.381 -4.919 0.615 1.00 0.00 H new ATOM 0 HD1 TYR A 4 6.863 -4.971 1.137 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.143 -5.105 3.293 1.00 0.00 H new ATOM 0 HE1 TYR A 4 7.977 -6.175 3.006 1.00 0.00 H new ATOM 0 HE2 TYR A 4 4.246 -6.336 5.136 1.00 0.00 H new ATOM 0 HH TYR A 4 6.131 -7.144 5.939 1.00 0.00 H new ATOM 77 N SER A 5 3.657 -4.251 -2.271 1.00 0.00 N ATOM 78 CA SER A 5 2.880 -3.988 -3.482 1.00 0.00 C ATOM 79 C SER A 5 1.597 -4.832 -3.550 1.00 0.00 C ATOM 80 O SER A 5 0.496 -4.291 -3.466 1.00 0.00 O ATOM 81 CB SER A 5 3.774 -4.226 -4.706 1.00 0.00 C ATOM 82 OG SER A 5 4.150 -5.582 -4.840 1.00 0.00 O ATOM 0 H SER A 5 3.844 -5.243 -2.128 1.00 0.00 H new ATOM 0 HA SER A 5 2.552 -2.949 -3.465 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.247 -3.907 -5.605 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.669 -3.609 -4.625 1.00 0.00 H new ATOM 0 HG SER A 5 4.407 -5.938 -3.964 1.00 0.00 H new ATOM 88 N HIS A 6 1.716 -6.153 -3.730 1.00 0.00 N ATOM 89 CA HIS A 6 0.550 -7.032 -3.800 1.00 0.00 C ATOM 90 C HIS A 6 -0.212 -6.929 -2.470 1.00 0.00 C ATOM 91 O HIS A 6 0.389 -6.660 -1.428 1.00 0.00 O ATOM 92 CB HIS A 6 0.970 -8.467 -4.223 1.00 0.00 C ATOM 93 CG HIS A 6 1.017 -9.596 -3.217 1.00 0.00 C ATOM 94 ND1 HIS A 6 -0.033 -10.010 -2.409 1.00 0.00 N ATOM 95 CD2 HIS A 6 2.036 -10.467 -2.928 1.00 0.00 C ATOM 96 CE1 HIS A 6 0.390 -11.078 -1.711 1.00 0.00 C ATOM 97 NE2 HIS A 6 1.649 -11.415 -1.989 1.00 0.00 N ATOM 0 H HIS A 6 2.610 -6.634 -3.830 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.145 -6.722 -4.580 1.00 0.00 H new ATOM 0 HB2 HIS A 6 0.291 -8.776 -5.018 1.00 0.00 H new ATOM 0 HB3 HIS A 6 1.964 -8.391 -4.664 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -0.957 -9.582 -2.355 1.00 0.00 H new ATOM 0 HD2 HIS A 6 3.018 -10.422 -3.375 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -0.226 -11.608 -0.999 1.00 0.00 H new ATOM 105 N LYS A 7 -1.538 -7.094 -2.487 1.00 0.00 N ATOM 106 CA LYS A 7 -2.327 -6.999 -1.265 1.00 0.00 C ATOM 107 C LYS A 7 -1.765 -7.972 -0.224 1.00 0.00 C ATOM 108 O LYS A 7 -1.711 -9.170 -0.485 1.00 0.00 O ATOM 109 CB LYS A 7 -3.808 -7.264 -1.564 1.00 0.00 C ATOM 110 CG LYS A 7 -4.098 -8.537 -2.378 1.00 0.00 C ATOM 111 CD LYS A 7 -5.231 -9.358 -1.749 1.00 0.00 C ATOM 112 CE LYS A 7 -4.775 -10.061 -0.464 1.00 0.00 C ATOM 113 NZ LYS A 7 -5.871 -10.845 0.130 1.00 0.00 N ATOM 0 H LYS A 7 -2.080 -7.292 -3.328 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.261 -5.991 -0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.347 -7.327 -0.619 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.211 -6.408 -2.104 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.367 -8.265 -3.398 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.196 -9.146 -2.438 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.074 -8.704 -1.527 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.583 -10.101 -2.465 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.933 -10.717 -0.684 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.423 -9.320 0.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.761 -10.867 1.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.782 -10.406 -0.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.845 -11.816 -0.242 1.00 0.00 H new ATOM 127 N ALA A 8 -1.308 -7.455 0.922 1.00 0.00 N ATOM 128 CA ALA A 8 -0.664 -8.235 1.974 1.00 0.00 C ATOM 129 C ALA A 8 0.602 -8.922 1.439 1.00 0.00 C ATOM 130 O ALA A 8 0.842 -10.096 1.714 1.00 0.00 O ATOM 131 CB ALA A 8 -1.659 -9.229 2.590 1.00 0.00 C ATOM 0 H ALA A 8 -1.379 -6.462 1.144 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.347 -7.565 2.773 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.163 -9.803 3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.500 -8.684 3.018 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.021 -9.907 1.817 1.00 0.00 H new ATOM 137 N SER A 9 1.426 -8.186 0.685 1.00 0.00 N ATOM 138 CA SER A 9 2.651 -8.736 0.116 1.00 0.00 C ATOM 139 C SER A 9 3.793 -8.813 1.126 1.00 0.00 C ATOM 140 O SER A 9 3.756 -8.237 2.211 1.00 0.00 O ATOM 141 CB SER A 9 3.132 -7.914 -1.093 1.00 0.00 C ATOM 142 OG SER A 9 3.018 -6.530 -0.903 1.00 0.00 O ATOM 0 H SER A 9 1.262 -7.205 0.457 1.00 0.00 H new ATOM 0 HA SER A 9 2.392 -9.747 -0.197 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.173 -8.161 -1.300 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.555 -8.202 -1.972 1.00 0.00 H new ATOM 0 HG SER A 9 2.101 -6.247 -1.103 1.00 0.00 H new ATOM 148 N LEU A 10 4.808 -9.555 0.686 1.00 0.00 N ATOM 149 CA LEU A 10 6.101 -9.845 1.286 1.00 0.00 C ATOM 150 C LEU A 10 6.764 -10.782 0.271 1.00 0.00 C ATOM 151 O LEU A 10 7.777 -10.410 -0.318 1.00 0.00 O ATOM 152 CB LEU A 10 6.003 -10.329 2.749 1.00 0.00 C ATOM 153 CG LEU A 10 7.336 -10.718 3.421 1.00 0.00 C ATOM 154 CD1 LEU A 10 7.810 -12.140 3.098 1.00 0.00 C ATOM 155 CD2 LEU A 10 8.458 -9.714 3.128 1.00 0.00 C ATOM 0 H LEU A 10 4.727 -10.025 -0.216 1.00 0.00 H new ATOM 0 HA LEU A 10 6.729 -8.968 1.440 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.536 -9.542 3.341 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.337 -11.191 2.782 1.00 0.00 H new ATOM 0 HG LEU A 10 7.111 -10.692 4.487 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.753 -12.334 3.609 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.061 -12.858 3.433 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.953 -12.240 2.022 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.373 -10.036 3.625 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.628 -9.662 2.053 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.171 -8.730 3.498 1.00 0.00 H new ATOM 167 N PRO A 11 6.175 -11.954 -0.013 1.00 0.00 N ATOM 168 CA PRO A 11 6.620 -12.810 -1.095 1.00 0.00 C ATOM 169 C PRO A 11 6.032 -12.271 -2.408 1.00 0.00 C ATOM 170 O PRO A 11 5.326 -11.260 -2.417 1.00 0.00 O ATOM 171 CB PRO A 11 6.062 -14.195 -0.753 1.00 0.00 C ATOM 172 CG PRO A 11 4.731 -13.845 -0.087 1.00 0.00 C ATOM 173 CD PRO A 11 5.081 -12.584 0.704 1.00 0.00 C ATOM 0 HA PRO A 11 7.703 -12.848 -1.213 1.00 0.00 H new ATOM 0 HB2 PRO A 11 5.924 -14.810 -1.642 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.721 -14.747 -0.083 1.00 0.00 H new ATOM 0 HG2 PRO A 11 3.946 -13.660 -0.820 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.378 -14.647 0.562 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.223 -11.915 0.773 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.374 -12.832 1.724 1.00 0.00 H new ATOM 181 N ARG A 12 6.304 -12.975 -3.511 1.00 0.00 N ATOM 182 CA ARG A 12 5.801 -12.698 -4.852 1.00 0.00 C ATOM 183 C ARG A 12 6.257 -11.336 -5.383 1.00 0.00 C ATOM 184 O ARG A 12 7.145 -11.293 -6.232 1.00 0.00 O ATOM 185 CB ARG A 12 4.274 -12.870 -4.886 1.00 0.00 C ATOM 186 CG ARG A 12 3.692 -12.814 -6.308 1.00 0.00 C ATOM 187 CD ARG A 12 2.283 -12.209 -6.310 1.00 0.00 C ATOM 188 NE ARG A 12 1.407 -12.857 -5.325 1.00 0.00 N ATOM 189 CZ ARG A 12 0.126 -12.526 -5.112 1.00 0.00 C ATOM 190 NH1 ARG A 12 -0.461 -11.583 -5.856 1.00 0.00 N ATOM 191 NH2 ARG A 12 -0.562 -13.146 -4.149 1.00 0.00 N ATOM 0 H ARG A 12 6.912 -13.794 -3.487 1.00 0.00 H new ATOM 0 HA ARG A 12 6.236 -13.427 -5.535 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.012 -13.825 -4.430 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.813 -12.090 -4.280 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.346 -12.221 -6.948 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.659 -13.819 -6.730 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.346 -11.142 -6.094 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.847 -12.308 -7.304 1.00 0.00 H new ATOM 0 HE ARG A 12 1.801 -13.612 -4.764 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.066 -11.111 -6.591 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.436 -11.335 -5.689 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.112 -13.865 -3.583 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.537 -12.900 -3.980 1.00 0.00 H new ATOM 205 N ALA A 13 5.643 -10.239 -4.933 1.00 0.00 N ATOM 206 CA ALA A 13 5.957 -8.903 -5.421 1.00 0.00 C ATOM 207 C ALA A 13 5.983 -7.866 -4.299 1.00 0.00 C ATOM 208 O ALA A 13 5.045 -7.749 -3.512 1.00 0.00 O ATOM 209 CB ALA A 13 4.924 -8.507 -6.479 1.00 0.00 C ATOM 0 H ALA A 13 4.914 -10.257 -4.220 1.00 0.00 H new ATOM 0 HA ALA A 13 6.957 -8.926 -5.854 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.149 -7.508 -6.852 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.958 -9.218 -7.304 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.928 -8.513 -6.035 1.00 0.00 H new ATOM 215 N THR A 14 7.057 -7.079 -4.268 1.00 0.00 N ATOM 216 CA THR A 14 7.314 -5.926 -3.416 1.00 0.00 C ATOM 217 C THR A 14 7.984 -4.921 -4.365 1.00 0.00 C ATOM 218 O THR A 14 8.331 -5.318 -5.481 1.00 0.00 O ATOM 219 CB THR A 14 8.203 -6.312 -2.224 1.00 0.00 C ATOM 220 OG1 THR A 14 9.347 -7.007 -2.673 1.00 0.00 O ATOM 221 CG2 THR A 14 7.450 -7.214 -1.240 1.00 0.00 C ATOM 0 H THR A 14 7.840 -7.251 -4.898 1.00 0.00 H new ATOM 0 HA THR A 14 6.416 -5.510 -2.959 1.00 0.00 H new ATOM 0 HB THR A 14 8.492 -5.389 -1.721 1.00 0.00 H new ATOM 0 HG1 THR A 14 9.907 -7.246 -1.905 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.105 -7.470 -0.407 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.573 -6.689 -0.863 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.136 -8.125 -1.749 1.00 0.00 H new ATOM 229 N LYS A 15 8.150 -3.648 -3.991 1.00 0.00 N ATOM 230 CA LYS A 15 8.751 -2.686 -4.916 1.00 0.00 C ATOM 231 C LYS A 15 9.652 -1.673 -4.211 1.00 0.00 C ATOM 232 O LYS A 15 9.377 -1.248 -3.089 1.00 0.00 O ATOM 233 CB LYS A 15 7.648 -2.006 -5.742 1.00 0.00 C ATOM 234 CG LYS A 15 6.723 -1.087 -4.931 1.00 0.00 C ATOM 235 CD LYS A 15 5.458 -0.710 -5.721 1.00 0.00 C ATOM 236 CE LYS A 15 5.724 -0.160 -7.129 1.00 0.00 C ATOM 237 NZ LYS A 15 6.591 1.030 -7.112 1.00 0.00 N ATOM 0 H LYS A 15 7.885 -3.269 -3.082 1.00 0.00 H new ATOM 0 HA LYS A 15 9.408 -3.232 -5.593 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.113 -1.423 -6.537 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.044 -2.776 -6.223 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.438 -1.584 -4.004 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.262 -0.181 -4.654 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.821 -1.591 -5.804 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.900 0.035 -5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.188 -0.936 -7.737 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.775 0.092 -7.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.783 1.334 -8.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.116 1.799 -6.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.488 0.799 -6.639 1.00 0.00 H new ATOM 251 N THR A 16 10.729 -1.293 -4.904 1.00 0.00 N ATOM 252 CA THR A 16 11.736 -0.343 -4.463 1.00 0.00 C ATOM 253 C THR A 16 11.450 1.015 -5.097 1.00 0.00 C ATOM 254 O THR A 16 11.172 1.090 -6.292 1.00 0.00 O ATOM 255 CB THR A 16 13.123 -0.858 -4.877 1.00 0.00 C ATOM 256 OG1 THR A 16 13.252 -2.209 -4.484 1.00 0.00 O ATOM 257 CG2 THR A 16 14.242 -0.045 -4.218 1.00 0.00 C ATOM 0 H THR A 16 10.926 -1.662 -5.834 1.00 0.00 H new ATOM 0 HA THR A 16 11.712 -0.234 -3.379 1.00 0.00 H new ATOM 0 HB THR A 16 13.213 -0.758 -5.959 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.135 -2.543 -4.747 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.210 -0.436 -4.533 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.158 1.000 -4.518 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.156 -0.119 -3.134 1.00 0.00 H new ATOM 265 N CYS A 17 11.530 2.083 -4.304 1.00 0.00 N ATOM 266 CA CYS A 17 11.304 3.451 -4.741 1.00 0.00 C ATOM 267 C CYS A 17 12.176 4.387 -3.890 1.00 0.00 C ATOM 268 O CYS A 17 12.926 3.929 -3.023 1.00 0.00 O ATOM 269 CB CYS A 17 9.818 3.787 -4.597 1.00 0.00 C ATOM 270 SG CYS A 17 8.674 3.311 -5.901 1.00 0.00 S ATOM 0 H CYS A 17 11.761 2.013 -3.313 1.00 0.00 H new ATOM 0 HA CYS A 17 11.578 3.575 -5.789 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.468 3.330 -3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.738 4.867 -4.470 1.00 0.00 H new ATOM 275 N VAL A 18 12.078 5.698 -4.134 1.00 0.00 N ATOM 276 CA VAL A 18 12.886 6.752 -3.515 1.00 0.00 C ATOM 277 C VAL A 18 12.041 7.713 -2.656 1.00 0.00 C ATOM 278 O VAL A 18 12.570 8.639 -2.048 1.00 0.00 O ATOM 279 CB VAL A 18 13.559 7.519 -4.671 1.00 0.00 C ATOM 280 CG1 VAL A 18 14.586 8.565 -4.208 1.00 0.00 C ATOM 281 CG2 VAL A 18 14.283 6.565 -5.639 1.00 0.00 C ATOM 0 H VAL A 18 11.401 6.070 -4.800 1.00 0.00 H new ATOM 0 HA VAL A 18 13.617 6.310 -2.838 1.00 0.00 H new ATOM 0 HB VAL A 18 12.735 8.032 -5.167 1.00 0.00 H new ATOM 0 HG11 VAL A 18 15.016 9.062 -5.077 1.00 0.00 H new ATOM 0 HG12 VAL A 18 14.094 9.303 -3.575 1.00 0.00 H new ATOM 0 HG13 VAL A 18 15.378 8.073 -3.643 1.00 0.00 H new ATOM 0 HG21 VAL A 18 14.745 7.142 -6.440 1.00 0.00 H new ATOM 0 HG22 VAL A 18 15.052 6.013 -5.099 1.00 0.00 H new ATOM 0 HG23 VAL A 18 13.565 5.864 -6.064 1.00 0.00 H new ATOM 291 N GLU A 19 10.724 7.514 -2.606 1.00 0.00 N ATOM 292 CA GLU A 19 9.795 8.353 -1.881 1.00 0.00 C ATOM 293 C GLU A 19 10.093 8.313 -0.387 1.00 0.00 C ATOM 294 O GLU A 19 10.740 7.397 0.119 1.00 0.00 O ATOM 295 CB GLU A 19 8.347 7.838 -2.034 1.00 0.00 C ATOM 296 CG GLU A 19 8.127 6.702 -3.026 1.00 0.00 C ATOM 297 CD GLU A 19 8.390 5.394 -2.281 1.00 0.00 C ATOM 298 OE1 GLU A 19 9.586 5.098 -2.083 1.00 0.00 O ATOM 299 OE2 GLU A 19 7.407 4.760 -1.852 1.00 0.00 O ATOM 0 H GLU A 19 10.269 6.738 -3.087 1.00 0.00 H new ATOM 0 HA GLU A 19 9.902 9.359 -2.288 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.998 7.508 -1.056 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.717 8.676 -2.331 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.110 6.724 -3.417 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.798 6.801 -3.879 1.00 0.00 H new ATOM 306 N ASN A 20 9.491 9.266 0.319 1.00 0.00 N ATOM 307 CA ASN A 20 9.510 9.274 1.766 1.00 0.00 C ATOM 308 C ASN A 20 8.380 8.392 2.297 1.00 0.00 C ATOM 309 O ASN A 20 8.513 7.849 3.393 1.00 0.00 O ATOM 310 CB ASN A 20 9.366 10.709 2.282 1.00 0.00 C ATOM 311 CG ASN A 20 9.252 10.745 3.804 1.00 0.00 C ATOM 312 OD1 ASN A 20 8.216 11.114 4.343 1.00 0.00 O ATOM 313 ND2 ASN A 20 10.309 10.360 4.513 1.00 0.00 N ATOM 0 H ASN A 20 8.982 10.045 -0.098 1.00 0.00 H new ATOM 0 HA ASN A 20 10.461 8.876 2.121 1.00 0.00 H new ATOM 0 HB2 ASN A 20 10.226 11.299 1.966 1.00 0.00 H new ATOM 0 HB3 ASN A 20 8.483 11.170 1.839 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.270 10.367 5.532 1.00 0.00 H new ATOM 0 HD22 ASN A 20 11.159 10.057 4.038 1.00 0.00 H new ATOM 320 N THR A 21 7.291 8.226 1.530 1.00 0.00 N ATOM 321 CA THR A 21 6.109 7.517 1.981 1.00 0.00 C ATOM 322 C THR A 21 5.696 6.400 1.027 1.00 0.00 C ATOM 323 O THR A 21 5.973 6.453 -0.168 1.00 0.00 O ATOM 324 CB THR A 21 4.965 8.533 2.092 1.00 0.00 C ATOM 325 OG1 THR A 21 4.985 9.416 0.986 1.00 0.00 O ATOM 326 CG2 THR A 21 5.059 9.355 3.379 1.00 0.00 C ATOM 0 H THR A 21 7.217 8.585 0.578 1.00 0.00 H new ATOM 0 HA THR A 21 6.333 7.051 2.941 1.00 0.00 H new ATOM 0 HB THR A 21 4.033 7.967 2.106 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.249 10.059 1.067 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.231 10.063 3.420 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.010 8.689 4.240 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.003 9.900 3.395 1.00 0.00 H new ATOM 334 N CYS A 22 5.001 5.406 1.575 1.00 0.00 N ATOM 335 CA CYS A 22 4.385 4.289 0.885 1.00 0.00 C ATOM 336 C CYS A 22 2.931 4.281 1.331 1.00 0.00 C ATOM 337 O CYS A 22 2.524 5.136 2.124 1.00 0.00 O ATOM 338 CB CYS A 22 5.050 2.964 1.260 1.00 0.00 C ATOM 339 SG CYS A 22 6.845 2.976 1.166 1.00 0.00 S ATOM 0 H CYS A 22 4.846 5.362 2.582 1.00 0.00 H new ATOM 0 HA CYS A 22 4.488 4.397 -0.195 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.754 2.698 2.275 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.670 2.183 0.602 1.00 0.00 H new ATOM 344 N TYR A 23 2.149 3.315 0.856 1.00 0.00 N ATOM 345 CA TYR A 23 0.751 3.225 1.218 1.00 0.00 C ATOM 346 C TYR A 23 0.243 1.802 1.158 1.00 0.00 C ATOM 347 O TYR A 23 0.901 0.899 0.625 1.00 0.00 O ATOM 348 CB TYR A 23 -0.087 4.055 0.242 1.00 0.00 C ATOM 349 CG TYR A 23 -0.149 3.499 -1.177 1.00 0.00 C ATOM 350 CD1 TYR A 23 0.857 3.807 -2.112 1.00 0.00 C ATOM 351 CD2 TYR A 23 -1.213 2.659 -1.562 1.00 0.00 C ATOM 352 CE1 TYR A 23 0.737 3.368 -3.442 1.00 0.00 C ATOM 353 CE2 TYR A 23 -1.290 2.158 -2.873 1.00 0.00 C ATOM 354 CZ TYR A 23 -0.327 2.535 -3.822 1.00 0.00 C ATOM 355 OH TYR A 23 -0.381 2.058 -5.097 1.00 0.00 O ATOM 0 H TYR A 23 2.468 2.585 0.218 1.00 0.00 H new ATOM 0 HA TYR A 23 0.660 3.596 2.239 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.102 4.134 0.632 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.319 5.066 0.204 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.720 4.380 -1.808 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.976 2.398 -0.843 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.468 3.674 -4.176 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.088 1.485 -3.149 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.041 1.335 -5.148 1.00 0.00 H new ATOM 365 N LYS A 24 -0.978 1.680 1.673 1.00 0.00 N ATOM 366 CA LYS A 24 -1.807 0.496 1.611 1.00 0.00 C ATOM 367 C LYS A 24 -3.218 0.977 1.262 1.00 0.00 C ATOM 368 O LYS A 24 -3.683 1.984 1.805 1.00 0.00 O ATOM 369 CB LYS A 24 -1.727 -0.315 2.913 1.00 0.00 C ATOM 370 CG LYS A 24 -2.294 0.432 4.124 1.00 0.00 C ATOM 371 CD LYS A 24 -1.937 -0.245 5.454 1.00 0.00 C ATOM 372 CE LYS A 24 -0.456 -0.054 5.796 1.00 0.00 C ATOM 373 NZ LYS A 24 -0.151 -0.479 7.172 1.00 0.00 N ATOM 0 H LYS A 24 -1.432 2.448 2.168 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.465 -0.202 0.847 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.270 -1.251 2.784 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.687 -0.575 3.109 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.914 1.454 4.127 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.378 0.496 4.032 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.553 0.169 6.252 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.165 -1.309 5.395 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.155 -0.624 5.096 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.187 0.995 5.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.505 0.200 7.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.030 -0.517 7.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.288 -1.422 7.155 1.00 0.00 H new ATOM 387 N MET A 25 -3.852 0.303 0.301 1.00 0.00 N ATOM 388 CA MET A 25 -5.183 0.613 -0.206 1.00 0.00 C ATOM 389 C MET A 25 -6.123 -0.573 0.014 1.00 0.00 C ATOM 390 O MET A 25 -5.765 -1.718 -0.272 1.00 0.00 O ATOM 391 CB MET A 25 -5.111 0.998 -1.681 1.00 0.00 C ATOM 392 CG MET A 25 -6.452 1.551 -2.188 1.00 0.00 C ATOM 393 SD MET A 25 -6.469 2.153 -3.896 1.00 0.00 S ATOM 394 CE MET A 25 -6.430 0.581 -4.784 1.00 0.00 C ATOM 0 H MET A 25 -3.433 -0.504 -0.161 1.00 0.00 H new ATOM 0 HA MET A 25 -5.583 1.465 0.344 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.331 1.746 -1.825 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.830 0.126 -2.272 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.204 0.768 -2.092 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.756 2.367 -1.533 1.00 0.00 H new ATOM 0 HE1 MET A 25 -5.610 0.589 -5.502 1.00 0.00 H new ATOM 0 HE2 MET A 25 -6.284 -0.234 -4.075 1.00 0.00 H new ATOM 0 HE3 MET A 25 -7.373 0.438 -5.312 1.00 0.00 H new ATOM 404 N PHE A 26 -7.332 -0.278 0.497 1.00 0.00 N ATOM 405 CA PHE A 26 -8.400 -1.212 0.824 1.00 0.00 C ATOM 406 C PHE A 26 -9.706 -0.714 0.202 1.00 0.00 C ATOM 407 O PHE A 26 -9.797 0.441 -0.216 1.00 0.00 O ATOM 408 CB PHE A 26 -8.504 -1.333 2.354 1.00 0.00 C ATOM 409 CG PHE A 26 -8.532 -0.015 3.117 1.00 0.00 C ATOM 410 CD1 PHE A 26 -7.336 0.678 3.390 1.00 0.00 C ATOM 411 CD2 PHE A 26 -9.743 0.476 3.640 1.00 0.00 C ATOM 412 CE1 PHE A 26 -7.361 1.855 4.158 1.00 0.00 C ATOM 413 CE2 PHE A 26 -9.745 1.571 4.519 1.00 0.00 C ATOM 414 CZ PHE A 26 -8.555 2.276 4.764 1.00 0.00 C ATOM 0 H PHE A 26 -7.604 0.688 0.681 1.00 0.00 H new ATOM 0 HA PHE A 26 -8.191 -2.202 0.419 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.408 -1.892 2.596 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -7.660 -1.922 2.712 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.398 0.304 3.008 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -10.676 0.008 3.364 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.460 2.437 4.282 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -10.661 1.871 5.006 1.00 0.00 H new ATOM 0 HZ PHE A 26 -8.559 3.138 5.415 1.00 0.00 H new ATOM 424 N ILE A 27 -10.725 -1.574 0.108 1.00 0.00 N ATOM 425 CA ILE A 27 -12.008 -1.159 -0.452 1.00 0.00 C ATOM 426 C ILE A 27 -12.675 -0.254 0.585 1.00 0.00 C ATOM 427 O ILE A 27 -12.550 -0.481 1.783 1.00 0.00 O ATOM 428 CB ILE A 27 -12.879 -2.374 -0.821 1.00 0.00 C ATOM 429 CG1 ILE A 27 -12.132 -3.259 -1.831 1.00 0.00 C ATOM 430 CG2 ILE A 27 -14.218 -1.926 -1.428 1.00 0.00 C ATOM 431 CD1 ILE A 27 -12.880 -4.535 -2.227 1.00 0.00 C ATOM 0 H ILE A 27 -10.685 -2.548 0.409 1.00 0.00 H new ATOM 0 HA ILE A 27 -11.868 -0.613 -1.385 1.00 0.00 H new ATOM 0 HB ILE A 27 -13.081 -2.939 0.089 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.933 -2.675 -2.730 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.166 -3.535 -1.409 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -14.815 -2.803 -1.680 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -14.759 -1.315 -0.705 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -14.032 -1.343 -2.330 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -12.282 -5.100 -2.942 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -13.056 -5.144 -1.340 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -13.835 -4.271 -2.681 1.00 0.00 H new ATOM 443 N ARG A 28 -13.379 0.783 0.137 1.00 0.00 N ATOM 444 CA ARG A 28 -13.996 1.752 1.031 1.00 0.00 C ATOM 445 C ARG A 28 -15.014 1.084 1.947 1.00 0.00 C ATOM 446 O ARG A 28 -14.958 1.206 3.170 1.00 0.00 O ATOM 447 CB ARG A 28 -14.621 2.866 0.181 1.00 0.00 C ATOM 448 CG ARG A 28 -14.888 4.148 0.981 1.00 0.00 C ATOM 449 CD ARG A 28 -15.284 5.301 0.049 1.00 0.00 C ATOM 450 NE ARG A 28 -14.199 5.622 -0.890 1.00 0.00 N ATOM 451 CZ ARG A 28 -14.209 6.596 -1.808 1.00 0.00 C ATOM 452 NH1 ARG A 28 -15.259 7.415 -1.920 1.00 0.00 N ATOM 453 NH2 ARG A 28 -13.147 6.735 -2.608 1.00 0.00 N ATOM 0 H ARG A 28 -13.536 0.972 -0.853 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.243 2.189 1.686 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -13.958 3.096 -0.653 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.558 2.508 -0.246 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -15.683 3.971 1.705 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -13.997 4.421 1.546 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -16.182 5.031 -0.507 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -15.529 6.183 0.641 1.00 0.00 H new ATOM 0 HE ARG A 28 -13.358 5.047 -0.837 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.063 7.301 -1.303 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.257 8.154 -2.623 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.350 6.105 -2.512 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -13.134 7.471 -3.315 1.00 0.00 H new ATOM 467 N THR A 29 -15.955 0.382 1.329 1.00 0.00 N ATOM 468 CA THR A 29 -16.993 -0.355 2.017 1.00 0.00 C ATOM 469 C THR A 29 -16.370 -1.570 2.705 1.00 0.00 C ATOM 470 O THR A 29 -16.377 -1.694 3.929 1.00 0.00 O ATOM 471 CB THR A 29 -18.035 -0.781 0.973 1.00 0.00 C ATOM 472 OG1 THR A 29 -17.359 -1.273 -0.172 1.00 0.00 O ATOM 473 CG2 THR A 29 -18.900 0.410 0.554 1.00 0.00 C ATOM 0 H THR A 29 -16.014 0.311 0.313 1.00 0.00 H new ATOM 0 HA THR A 29 -17.476 0.254 2.781 1.00 0.00 H new ATOM 0 HB THR A 29 -18.675 -1.549 1.408 1.00 0.00 H new ATOM 0 HG1 THR A 29 -18.015 -1.550 -0.845 1.00 0.00 H new ATOM 0 HG21 THR A 29 -19.632 0.086 -0.186 1.00 0.00 H new ATOM 0 HG22 THR A 29 -19.418 0.808 1.426 1.00 0.00 H new ATOM 0 HG23 THR A 29 -18.267 1.186 0.123 1.00 0.00 H new ATOM 481 N HIS A 30 -15.798 -2.463 1.898 1.00 0.00 N ATOM 482 CA HIS A 30 -15.198 -3.709 2.365 1.00 0.00 C ATOM 483 C HIS A 30 -13.777 -3.440 2.849 1.00 0.00 C ATOM 484 O HIS A 30 -12.809 -4.016 2.360 1.00 0.00 O ATOM 485 CB HIS A 30 -15.255 -4.762 1.254 1.00 0.00 C ATOM 486 CG HIS A 30 -16.663 -5.032 0.788 1.00 0.00 C ATOM 487 ND1 HIS A 30 -17.569 -5.774 1.531 1.00 0.00 N ATOM 488 CD2 HIS A 30 -17.360 -4.615 -0.321 1.00 0.00 C ATOM 489 CE1 HIS A 30 -18.734 -5.766 0.863 1.00 0.00 C ATOM 490 NE2 HIS A 30 -18.674 -5.068 -0.273 1.00 0.00 N ATOM 0 H HIS A 30 -15.738 -2.338 0.887 1.00 0.00 H new ATOM 0 HA HIS A 30 -15.759 -4.107 3.210 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -14.654 -4.427 0.409 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -14.810 -5.690 1.614 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -16.945 -4.018 -1.119 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -19.624 -6.271 1.208 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -19.420 -4.905 -0.950 1.00 0.00 H new ATOM 498 N ARG A 31 -13.668 -2.572 3.851 1.00 0.00 N ATOM 499 CA ARG A 31 -12.401 -2.152 4.412 1.00 0.00 C ATOM 500 C ARG A 31 -11.630 -3.300 5.054 1.00 0.00 C ATOM 501 O ARG A 31 -10.402 -3.261 5.088 1.00 0.00 O ATOM 502 CB ARG A 31 -12.657 -0.964 5.340 1.00 0.00 C ATOM 503 CG ARG A 31 -13.648 -1.228 6.484 1.00 0.00 C ATOM 504 CD ARG A 31 -14.388 0.065 6.852 1.00 0.00 C ATOM 505 NE ARG A 31 -13.457 1.133 7.244 1.00 0.00 N ATOM 506 CZ ARG A 31 -13.062 2.172 6.489 1.00 0.00 C ATOM 507 NH1 ARG A 31 -13.496 2.367 5.238 1.00 0.00 N ATOM 508 NH2 ARG A 31 -12.188 3.048 6.987 1.00 0.00 N ATOM 0 H ARG A 31 -14.475 -2.137 4.299 1.00 0.00 H new ATOM 0 HA ARG A 31 -11.734 -1.821 3.616 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -11.706 -0.648 5.770 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -13.029 -0.131 4.743 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -14.364 -1.993 6.185 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -13.116 -1.612 7.355 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -14.985 0.397 6.003 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -15.080 -0.133 7.670 1.00 0.00 H new ATOM 0 HE ARG A 31 -13.071 1.080 8.187 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -14.155 1.711 4.819 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.167 3.171 4.704 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.826 2.926 7.933 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.882 3.840 6.422 1.00 0.00 H new ATOM 522 N GLU A 32 -12.308 -4.367 5.483 1.00 0.00 N ATOM 523 CA GLU A 32 -11.661 -5.542 6.044 1.00 0.00 C ATOM 524 C GLU A 32 -11.083 -6.437 4.933 1.00 0.00 C ATOM 525 O GLU A 32 -11.190 -7.660 4.997 1.00 0.00 O ATOM 526 CB GLU A 32 -12.692 -6.288 6.898 1.00 0.00 C ATOM 527 CG GLU A 32 -13.222 -5.390 8.023 1.00 0.00 C ATOM 528 CD GLU A 32 -14.111 -6.173 8.982 1.00 0.00 C ATOM 529 OE1 GLU A 32 -15.322 -6.263 8.685 1.00 0.00 O ATOM 530 OE2 GLU A 32 -13.562 -6.672 9.988 1.00 0.00 O ATOM 0 H GLU A 32 -13.325 -4.435 5.448 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.818 -5.247 6.669 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -13.520 -6.618 6.270 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -12.238 -7.183 7.324 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -12.385 -4.957 8.571 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.786 -4.561 7.595 1.00 0.00 H new ATOM 537 N TYR A 33 -10.476 -5.827 3.913 1.00 0.00 N ATOM 538 CA TYR A 33 -9.851 -6.484 2.781 1.00 0.00 C ATOM 539 C TYR A 33 -8.877 -5.504 2.125 1.00 0.00 C ATOM 540 O TYR A 33 -9.267 -4.403 1.735 1.00 0.00 O ATOM 541 CB TYR A 33 -10.918 -6.937 1.778 1.00 0.00 C ATOM 542 CG TYR A 33 -10.333 -7.513 0.503 1.00 0.00 C ATOM 543 CD1 TYR A 33 -9.777 -8.805 0.504 1.00 0.00 C ATOM 544 CD2 TYR A 33 -10.253 -6.718 -0.656 1.00 0.00 C ATOM 545 CE1 TYR A 33 -9.148 -9.300 -0.652 1.00 0.00 C ATOM 546 CE2 TYR A 33 -9.637 -7.219 -1.816 1.00 0.00 C ATOM 547 CZ TYR A 33 -9.063 -8.502 -1.804 1.00 0.00 C ATOM 548 OH TYR A 33 -8.435 -8.986 -2.913 1.00 0.00 O ATOM 0 H TYR A 33 -10.408 -4.811 3.859 1.00 0.00 H new ATOM 0 HA TYR A 33 -9.308 -7.368 3.116 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -11.555 -7.686 2.249 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -11.555 -6.089 1.527 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -9.833 -9.417 1.392 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -10.666 -5.720 -0.654 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -8.730 -10.296 -0.654 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -9.605 -6.620 -2.714 1.00 0.00 H new ATOM 0 HH TYR A 33 -8.463 -8.313 -3.625 1.00 0.00 H new ATOM 558 N ILE A 34 -7.608 -5.899 2.006 1.00 0.00 N ATOM 559 CA ILE A 34 -6.590 -5.094 1.349 1.00 0.00 C ATOM 560 C ILE A 34 -6.759 -5.290 -0.158 1.00 0.00 C ATOM 561 O ILE A 34 -6.875 -6.420 -0.627 1.00 0.00 O ATOM 562 CB ILE A 34 -5.185 -5.522 1.813 1.00 0.00 C ATOM 563 CG1 ILE A 34 -5.018 -5.461 3.345 1.00 0.00 C ATOM 564 CG2 ILE A 34 -4.120 -4.649 1.132 1.00 0.00 C ATOM 565 CD1 ILE A 34 -5.309 -4.096 3.978 1.00 0.00 C ATOM 0 H ILE A 34 -7.262 -6.789 2.365 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.702 -4.040 1.605 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.055 -6.564 1.520 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.678 -6.201 3.796 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.997 -5.750 3.595 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.129 -4.958 1.465 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.192 -4.765 0.051 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.283 -3.604 1.396 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.164 -4.157 5.057 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.632 -3.350 3.562 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.339 -3.809 3.766 1.00 0.00 H new ATOM 577 N SER A 35 -6.778 -4.192 -0.911 1.00 0.00 N ATOM 578 CA SER A 35 -6.923 -4.174 -2.350 1.00 0.00 C ATOM 579 C SER A 35 -5.564 -4.193 -3.034 1.00 0.00 C ATOM 580 O SER A 35 -5.347 -4.965 -3.964 1.00 0.00 O ATOM 581 CB SER A 35 -7.657 -2.891 -2.738 1.00 0.00 C ATOM 582 OG SER A 35 -8.887 -2.819 -2.054 1.00 0.00 O ATOM 0 H SER A 35 -6.689 -3.258 -0.511 1.00 0.00 H new ATOM 0 HA SER A 35 -7.479 -5.057 -2.666 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.044 -2.023 -2.495 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.827 -2.870 -3.814 1.00 0.00 H new ATOM 0 HG SER A 35 -9.495 -2.221 -2.537 1.00 0.00 H new ATOM 588 N GLU A 36 -4.666 -3.309 -2.596 1.00 0.00 N ATOM 589 CA GLU A 36 -3.347 -3.143 -3.191 1.00 0.00 C ATOM 590 C GLU A 36 -2.471 -2.393 -2.192 1.00 0.00 C ATOM 591 O GLU A 36 -2.995 -1.821 -1.242 1.00 0.00 O ATOM 592 CB GLU A 36 -3.509 -2.300 -4.472 1.00 0.00 C ATOM 593 CG GLU A 36 -2.310 -2.298 -5.431 1.00 0.00 C ATOM 594 CD GLU A 36 -2.348 -1.070 -6.336 1.00 0.00 C ATOM 595 OE1 GLU A 36 -2.063 0.029 -5.807 1.00 0.00 O ATOM 596 OE2 GLU A 36 -2.676 -1.246 -7.529 1.00 0.00 O ATOM 0 H GLU A 36 -4.840 -2.683 -1.809 1.00 0.00 H new ATOM 0 HA GLU A 36 -2.893 -4.104 -3.433 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.382 -2.663 -5.014 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.719 -1.271 -4.182 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.381 -2.307 -4.861 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.321 -3.204 -6.037 1.00 0.00 H new ATOM 603 N ARG A 37 -1.158 -2.381 -2.389 1.00 0.00 N ATOM 604 CA ARG A 37 -0.208 -1.584 -1.636 1.00 0.00 C ATOM 605 C ARG A 37 0.729 -0.936 -2.637 1.00 0.00 C ATOM 606 O ARG A 37 0.736 -1.302 -3.812 1.00 0.00 O ATOM 607 CB ARG A 37 0.584 -2.453 -0.655 1.00 0.00 C ATOM 608 CG ARG A 37 -0.184 -2.616 0.644 1.00 0.00 C ATOM 609 CD ARG A 37 0.124 -3.929 1.356 1.00 0.00 C ATOM 610 NE ARG A 37 -0.831 -4.113 2.455 1.00 0.00 N ATOM 611 CZ ARG A 37 -0.542 -4.690 3.626 1.00 0.00 C ATOM 612 NH1 ARG A 37 0.573 -5.397 3.791 1.00 0.00 N ATOM 613 NH2 ARG A 37 -1.353 -4.544 4.674 1.00 0.00 N ATOM 0 H ARG A 37 -0.712 -2.951 -3.108 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.732 -0.831 -1.048 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.775 -3.431 -1.097 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.554 -1.998 -0.457 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.054 -1.785 1.307 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.253 -2.563 0.437 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.057 -4.762 0.656 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.144 -3.918 1.741 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.784 -3.777 2.315 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.227 -5.507 3.016 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.774 -5.829 4.693 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.204 -3.988 4.587 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.123 -4.989 5.563 1.00 0.00 H new ATOM 627 N GLY A 38 1.511 0.043 -2.190 1.00 0.00 N ATOM 628 CA GLY A 38 2.463 0.626 -3.118 1.00 0.00 C ATOM 629 C GLY A 38 3.333 1.708 -2.508 1.00 0.00 C ATOM 630 O GLY A 38 3.296 1.953 -1.305 1.00 0.00 O ATOM 0 H GLY A 38 1.507 0.429 -1.246 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.104 -0.164 -3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.920 1.045 -3.965 1.00 0.00 H new ATOM 634 N CYS A 39 4.102 2.348 -3.387 1.00 0.00 N ATOM 635 CA CYS A 39 5.104 3.369 -3.118 1.00 0.00 C ATOM 636 C CYS A 39 4.548 4.763 -3.451 1.00 0.00 C ATOM 637 O CYS A 39 3.768 4.876 -4.392 1.00 0.00 O ATOM 638 CB CYS A 39 6.342 2.995 -3.958 1.00 0.00 C ATOM 639 SG CYS A 39 6.909 4.180 -5.203 1.00 0.00 S ATOM 0 H CYS A 39 4.032 2.147 -4.385 1.00 0.00 H new ATOM 0 HA CYS A 39 5.379 3.410 -2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.168 2.810 -3.272 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.131 2.053 -4.464 1.00 0.00 H new ATOM 644 N GLY A 40 4.915 5.806 -2.686 1.00 0.00 N ATOM 645 CA GLY A 40 4.467 7.187 -2.858 1.00 0.00 C ATOM 646 C GLY A 40 2.955 7.304 -2.955 1.00 0.00 C ATOM 647 O GLY A 40 2.345 7.381 -4.018 1.00 0.00 O ATOM 0 H GLY A 40 5.558 5.699 -1.901 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.821 7.787 -2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.918 7.602 -3.759 1.00 0.00 H new ATOM 651 N CYS A 41 2.405 7.361 -1.763 1.00 0.00 N ATOM 652 CA CYS A 41 0.988 7.397 -1.415 1.00 0.00 C ATOM 653 C CYS A 41 0.130 8.304 -2.313 1.00 0.00 C ATOM 654 O CYS A 41 0.175 9.523 -2.152 1.00 0.00 O ATOM 655 CB CYS A 41 0.845 7.831 0.041 1.00 0.00 C ATOM 656 SG CYS A 41 -0.830 7.589 0.668 1.00 0.00 S ATOM 0 H CYS A 41 2.989 7.386 -0.927 1.00 0.00 H new ATOM 0 HA CYS A 41 0.609 6.387 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.546 7.267 0.656 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.116 8.883 0.132 1.00 0.00 H new ATOM 661 N PRO A 42 -0.667 7.740 -3.240 1.00 0.00 N ATOM 662 CA PRO A 42 -1.549 8.501 -4.105 1.00 0.00 C ATOM 663 C PRO A 42 -2.918 8.681 -3.449 1.00 0.00 C ATOM 664 O PRO A 42 -3.202 8.130 -2.385 1.00 0.00 O ATOM 665 CB PRO A 42 -1.674 7.661 -5.376 1.00 0.00 C ATOM 666 CG PRO A 42 -1.651 6.236 -4.821 1.00 0.00 C ATOM 667 CD PRO A 42 -0.716 6.335 -3.613 1.00 0.00 C ATOM 0 HA PRO A 42 -1.163 9.500 -4.307 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.597 7.873 -5.916 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.851 7.843 -6.067 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -2.647 5.903 -4.531 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.279 5.525 -5.558 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.085 5.727 -2.787 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.279 5.965 -3.862 1.00 0.00 H new ATOM 675 N THR A 43 -3.786 9.444 -4.114 1.00 0.00 N ATOM 676 CA THR A 43 -5.148 9.676 -3.665 1.00 0.00 C ATOM 677 C THR A 43 -5.953 8.375 -3.761 1.00 0.00 C ATOM 678 O THR A 43 -5.661 7.512 -4.588 1.00 0.00 O ATOM 679 CB THR A 43 -5.777 10.763 -4.548 1.00 0.00 C ATOM 680 OG1 THR A 43 -4.779 11.687 -4.940 1.00 0.00 O ATOM 681 CG2 THR A 43 -6.893 11.518 -3.822 1.00 0.00 C ATOM 0 H THR A 43 -3.556 9.920 -4.986 1.00 0.00 H new ATOM 0 HA THR A 43 -5.151 10.006 -2.626 1.00 0.00 H new ATOM 0 HB THR A 43 -6.211 10.270 -5.418 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.179 12.380 -5.505 1.00 0.00 H new ATOM 0 HG21 THR A 43 -7.309 12.277 -4.484 1.00 0.00 H new ATOM 0 HG22 THR A 43 -7.678 10.818 -3.534 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.488 11.997 -2.930 1.00 0.00 H new ATOM 689 N ALA A 44 -6.980 8.239 -2.923 1.00 0.00 N ATOM 690 CA ALA A 44 -7.849 7.074 -2.919 1.00 0.00 C ATOM 691 C ALA A 44 -8.875 7.176 -4.045 1.00 0.00 C ATOM 692 O ALA A 44 -9.623 8.150 -4.114 1.00 0.00 O ATOM 693 CB ALA A 44 -8.559 6.973 -1.569 1.00 0.00 C ATOM 0 H ALA A 44 -7.230 8.941 -2.226 1.00 0.00 H new ATOM 0 HA ALA A 44 -7.248 6.179 -3.078 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -9.211 6.099 -1.565 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -7.819 6.877 -0.775 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -9.154 7.871 -1.403 1.00 0.00 H new ATOM 699 N MET A 45 -8.903 6.180 -4.933 1.00 0.00 N ATOM 700 CA MET A 45 -9.859 6.112 -6.020 1.00 0.00 C ATOM 701 C MET A 45 -11.202 5.614 -5.473 1.00 0.00 C ATOM 702 O MET A 45 -11.319 5.262 -4.300 1.00 0.00 O ATOM 703 CB MET A 45 -9.315 5.171 -7.106 1.00 0.00 C ATOM 704 CG MET A 45 -7.968 5.645 -7.676 1.00 0.00 C ATOM 705 SD MET A 45 -6.477 5.161 -6.760 1.00 0.00 S ATOM 706 CE MET A 45 -6.329 3.438 -7.282 1.00 0.00 C ATOM 0 H MET A 45 -8.253 5.394 -4.910 1.00 0.00 H new ATOM 0 HA MET A 45 -10.011 7.096 -6.462 1.00 0.00 H new ATOM 0 HB2 MET A 45 -9.198 4.171 -6.690 1.00 0.00 H new ATOM 0 HB3 MET A 45 -10.042 5.096 -7.915 1.00 0.00 H new ATOM 0 HG2 MET A 45 -7.878 5.268 -8.695 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.990 6.733 -7.740 1.00 0.00 H new ATOM 0 HE1 MET A 45 -5.457 2.988 -6.808 1.00 0.00 H new ATOM 0 HE2 MET A 45 -7.225 2.891 -6.989 1.00 0.00 H new ATOM 0 HE3 MET A 45 -6.216 3.394 -8.365 1.00 0.00 H new ATOM 716 N TRP A 46 -12.231 5.570 -6.318 1.00 0.00 N ATOM 717 CA TRP A 46 -13.550 5.079 -5.942 1.00 0.00 C ATOM 718 C TRP A 46 -13.671 3.620 -6.406 1.00 0.00 C ATOM 719 O TRP A 46 -13.256 3.338 -7.530 1.00 0.00 O ATOM 720 CB TRP A 46 -14.614 5.940 -6.632 1.00 0.00 C ATOM 721 CG TRP A 46 -16.035 5.663 -6.257 1.00 0.00 C ATOM 722 CD1 TRP A 46 -16.578 5.694 -5.019 1.00 0.00 C ATOM 723 CD2 TRP A 46 -17.127 5.342 -7.155 1.00 0.00 C ATOM 724 NE1 TRP A 46 -17.916 5.355 -5.085 1.00 0.00 N ATOM 725 CE2 TRP A 46 -18.309 5.131 -6.391 1.00 0.00 C ATOM 726 CE3 TRP A 46 -17.225 5.229 -8.551 1.00 0.00 C ATOM 727 CZ2 TRP A 46 -19.531 4.791 -6.990 1.00 0.00 C ATOM 728 CZ3 TRP A 46 -18.442 4.885 -9.168 1.00 0.00 C ATOM 729 CH2 TRP A 46 -19.592 4.659 -8.388 1.00 0.00 C ATOM 0 H TRP A 46 -12.169 5.877 -7.289 1.00 0.00 H new ATOM 0 HA TRP A 46 -13.692 5.134 -4.863 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -14.401 6.987 -6.415 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -14.513 5.811 -7.710 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -16.046 5.946 -4.114 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -18.533 5.280 -4.276 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -16.352 5.409 -9.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -20.412 4.633 -6.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -18.494 4.794 -10.243 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -20.522 4.384 -8.864 1.00 0.00 H new ATOM 740 N PRO A 47 -14.232 2.681 -5.623 1.00 0.00 N ATOM 741 CA PRO A 47 -14.713 2.792 -4.252 1.00 0.00 C ATOM 742 C PRO A 47 -13.640 2.284 -3.281 1.00 0.00 C ATOM 743 O PRO A 47 -13.845 1.279 -2.602 1.00 0.00 O ATOM 744 CB PRO A 47 -15.968 1.915 -4.236 1.00 0.00 C ATOM 745 CG PRO A 47 -15.562 0.747 -5.139 1.00 0.00 C ATOM 746 CD PRO A 47 -14.648 1.401 -6.179 1.00 0.00 C ATOM 0 HA PRO A 47 -14.932 3.814 -3.942 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -16.219 1.582 -3.229 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -16.839 2.444 -4.623 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -15.042 -0.031 -4.580 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -16.429 0.279 -5.604 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -13.784 0.770 -6.387 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -15.174 1.542 -7.123 1.00 0.00 H new ATOM 754 N TYR A 48 -12.493 2.965 -3.199 1.00 0.00 N ATOM 755 CA TYR A 48 -11.390 2.569 -2.335 1.00 0.00 C ATOM 756 C TYR A 48 -11.105 3.628 -1.290 1.00 0.00 C ATOM 757 O TYR A 48 -11.538 4.774 -1.403 1.00 0.00 O ATOM 758 CB TYR A 48 -10.112 2.385 -3.161 1.00 0.00 C ATOM 759 CG TYR A 48 -10.224 1.282 -4.191 1.00 0.00 C ATOM 760 CD1 TYR A 48 -10.030 -0.059 -3.816 1.00 0.00 C ATOM 761 CD2 TYR A 48 -10.639 1.590 -5.500 1.00 0.00 C ATOM 762 CE1 TYR A 48 -10.233 -1.086 -4.754 1.00 0.00 C ATOM 763 CE2 TYR A 48 -10.833 0.563 -6.439 1.00 0.00 C ATOM 764 CZ TYR A 48 -10.630 -0.775 -6.064 1.00 0.00 C ATOM 765 OH TYR A 48 -10.822 -1.779 -6.966 1.00 0.00 O ATOM 0 H TYR A 48 -12.308 3.812 -3.736 1.00 0.00 H new ATOM 0 HA TYR A 48 -11.680 1.637 -1.850 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.874 3.322 -3.665 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -9.282 2.164 -2.490 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -9.725 -0.300 -2.808 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -10.809 2.618 -5.783 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -10.083 -2.116 -4.466 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -11.138 0.802 -7.447 1.00 0.00 H new ATOM 0 HH TYR A 48 -11.096 -1.398 -7.826 1.00 0.00 H new ATOM 775 N GLN A 49 -10.353 3.220 -0.275 1.00 0.00 N ATOM 776 CA GLN A 49 -9.779 4.101 0.712 1.00 0.00 C ATOM 777 C GLN A 49 -8.323 3.660 0.811 1.00 0.00 C ATOM 778 O GLN A 49 -8.000 2.479 0.703 1.00 0.00 O ATOM 779 CB GLN A 49 -10.487 4.013 2.058 1.00 0.00 C ATOM 780 CG GLN A 49 -10.118 5.203 2.956 1.00 0.00 C ATOM 781 CD GLN A 49 -10.716 5.103 4.355 1.00 0.00 C ATOM 782 OE1 GLN A 49 -11.735 4.454 4.577 1.00 0.00 O ATOM 783 NE2 GLN A 49 -10.082 5.748 5.330 1.00 0.00 N ATOM 0 H GLN A 49 -10.124 2.238 -0.119 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.880 5.147 0.424 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -11.566 3.990 1.904 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -10.216 3.081 2.554 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -9.033 5.269 3.035 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -10.460 6.125 2.486 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.237 6.281 5.124 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -10.440 5.710 6.284 1.00 0.00 H new ATOM 792 N THR A 50 -7.458 4.641 0.988 1.00 0.00 N ATOM 793 CA THR A 50 -6.020 4.482 1.092 1.00 0.00 C ATOM 794 C THR A 50 -5.545 5.112 2.390 1.00 0.00 C ATOM 795 O THR A 50 -6.180 6.031 2.908 1.00 0.00 O ATOM 796 CB THR A 50 -5.336 5.164 -0.103 1.00 0.00 C ATOM 797 OG1 THR A 50 -6.019 4.852 -1.299 1.00 0.00 O ATOM 798 CG2 THR A 50 -3.879 4.738 -0.280 1.00 0.00 C ATOM 0 H THR A 50 -7.752 5.614 1.067 1.00 0.00 H new ATOM 0 HA THR A 50 -5.764 3.422 1.086 1.00 0.00 H new ATOM 0 HB THR A 50 -5.364 6.233 0.107 1.00 0.00 H new ATOM 0 HG1 THR A 50 -5.491 5.157 -2.066 1.00 0.00 H new ATOM 0 HG21 THR A 50 -3.451 5.254 -1.140 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.313 4.995 0.616 1.00 0.00 H new ATOM 0 HG23 THR A 50 -3.832 3.661 -0.442 1.00 0.00 H new ATOM 806 N GLU A 51 -4.424 4.609 2.897 1.00 0.00 N ATOM 807 CA GLU A 51 -3.736 5.163 4.050 1.00 0.00 C ATOM 808 C GLU A 51 -2.239 5.024 3.780 1.00 0.00 C ATOM 809 O GLU A 51 -1.790 4.006 3.245 1.00 0.00 O ATOM 810 CB GLU A 51 -4.205 4.530 5.365 1.00 0.00 C ATOM 811 CG GLU A 51 -3.846 3.051 5.443 1.00 0.00 C ATOM 812 CD GLU A 51 -4.603 2.321 6.548 1.00 0.00 C ATOM 813 OE1 GLU A 51 -4.770 2.930 7.626 1.00 0.00 O ATOM 814 OE2 GLU A 51 -4.995 1.162 6.293 1.00 0.00 O ATOM 0 H GLU A 51 -3.962 3.788 2.507 1.00 0.00 H new ATOM 0 HA GLU A 51 -3.975 6.218 4.184 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.752 5.058 6.204 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.285 4.647 5.460 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.062 2.577 4.485 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.774 2.950 5.614 1.00 0.00 H new ATOM 821 N CYS A 52 -1.491 6.084 4.081 1.00 0.00 N ATOM 822 CA CYS A 52 -0.068 6.182 3.836 1.00 0.00 C ATOM 823 C CYS A 52 0.731 5.768 5.072 1.00 0.00 C ATOM 824 O CYS A 52 0.176 5.625 6.159 1.00 0.00 O ATOM 825 CB CYS A 52 0.293 7.641 3.536 1.00 0.00 C ATOM 826 SG CYS A 52 -0.787 8.624 2.463 1.00 0.00 S ATOM 0 H CYS A 52 -1.879 6.921 4.516 1.00 0.00 H new ATOM 0 HA CYS A 52 0.173 5.526 3.000 1.00 0.00 H new ATOM 0 HB2 CYS A 52 0.367 8.162 4.490 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.288 7.647 3.091 1.00 0.00 H new ATOM 831 N CYS A 53 2.048 5.631 4.911 1.00 0.00 N ATOM 832 CA CYS A 53 3.005 5.400 5.989 1.00 0.00 C ATOM 833 C CYS A 53 4.381 5.791 5.466 1.00 0.00 C ATOM 834 O CYS A 53 4.532 5.990 4.263 1.00 0.00 O ATOM 835 CB CYS A 53 3.001 3.946 6.469 1.00 0.00 C ATOM 836 SG CYS A 53 3.545 2.727 5.254 1.00 0.00 S ATOM 0 H CYS A 53 2.491 5.680 3.994 1.00 0.00 H new ATOM 0 HA CYS A 53 2.729 6.002 6.854 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.642 3.870 7.347 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.991 3.690 6.788 1.00 0.00 H new ATOM 841 N LYS A 54 5.372 5.929 6.348 1.00 0.00 N ATOM 842 CA LYS A 54 6.746 6.239 6.012 1.00 0.00 C ATOM 843 C LYS A 54 7.630 5.186 6.673 1.00 0.00 C ATOM 844 O LYS A 54 7.313 4.734 7.773 1.00 0.00 O ATOM 845 CB LYS A 54 7.094 7.650 6.498 1.00 0.00 C ATOM 846 CG LYS A 54 6.501 8.008 7.871 1.00 0.00 C ATOM 847 CD LYS A 54 7.073 9.322 8.421 1.00 0.00 C ATOM 848 CE LYS A 54 6.690 10.528 7.553 1.00 0.00 C ATOM 849 NZ LYS A 54 7.161 11.790 8.149 1.00 0.00 N ATOM 0 H LYS A 54 5.225 5.822 7.352 1.00 0.00 H new ATOM 0 HA LYS A 54 6.902 6.221 4.933 1.00 0.00 H new ATOM 0 HB2 LYS A 54 8.178 7.748 6.546 1.00 0.00 H new ATOM 0 HB3 LYS A 54 6.741 8.373 5.763 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.417 8.092 7.787 1.00 0.00 H new ATOM 0 HG3 LYS A 54 6.705 7.201 8.575 1.00 0.00 H new ATOM 0 HD2 LYS A 54 6.710 9.478 9.437 1.00 0.00 H new ATOM 0 HD3 LYS A 54 8.159 9.248 8.479 1.00 0.00 H new ATOM 0 HE2 LYS A 54 7.118 10.412 6.557 1.00 0.00 H new ATOM 0 HE3 LYS A 54 5.607 10.562 7.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.886 12.586 7.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 6.733 11.911 9.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 8.197 11.765 8.241 1.00 0.00 H new ATOM 863 N GLY A 55 8.722 4.805 6.007 1.00 0.00 N ATOM 864 CA GLY A 55 9.664 3.808 6.487 1.00 0.00 C ATOM 865 C GLY A 55 9.681 2.596 5.558 1.00 0.00 C ATOM 866 O GLY A 55 8.659 2.213 4.985 1.00 0.00 O ATOM 0 H GLY A 55 8.976 5.194 5.099 1.00 0.00 H new ATOM 0 HA2 GLY A 55 10.662 4.242 6.547 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.391 3.497 7.495 1.00 0.00 H new ATOM 870 N ASP A 56 10.855 1.987 5.381 1.00 0.00 N ATOM 871 CA ASP A 56 10.975 0.801 4.553 1.00 0.00 C ATOM 872 C ASP A 56 10.029 -0.265 5.102 1.00 0.00 C ATOM 873 O ASP A 56 9.922 -0.431 6.316 1.00 0.00 O ATOM 874 CB ASP A 56 12.432 0.335 4.516 1.00 0.00 C ATOM 875 CG ASP A 56 13.249 1.212 3.575 1.00 0.00 C ATOM 876 OD1 ASP A 56 13.380 2.418 3.880 1.00 0.00 O ATOM 877 OD2 ASP A 56 13.674 0.687 2.523 1.00 0.00 O ATOM 0 H ASP A 56 11.730 2.300 5.802 1.00 0.00 H new ATOM 0 HA ASP A 56 10.690 1.012 3.522 1.00 0.00 H new ATOM 0 HB2 ASP A 56 12.858 0.372 5.519 1.00 0.00 H new ATOM 0 HB3 ASP A 56 12.480 -0.703 4.188 1.00 0.00 H new ATOM 882 N ARG A 57 9.319 -0.942 4.196 1.00 0.00 N ATOM 883 CA ARG A 57 8.285 -1.934 4.452 1.00 0.00 C ATOM 884 C ARG A 57 7.313 -1.490 5.555 1.00 0.00 C ATOM 885 O ARG A 57 6.763 -2.336 6.254 1.00 0.00 O ATOM 886 CB ARG A 57 8.909 -3.328 4.675 1.00 0.00 C ATOM 887 CG ARG A 57 9.817 -3.478 5.905 1.00 0.00 C ATOM 888 CD ARG A 57 10.559 -4.819 5.931 1.00 0.00 C ATOM 889 NE ARG A 57 9.658 -5.979 5.908 1.00 0.00 N ATOM 890 CZ ARG A 57 10.065 -7.245 6.083 1.00 0.00 C ATOM 891 NH1 ARG A 57 11.349 -7.520 6.337 1.00 0.00 N ATOM 892 NH2 ARG A 57 9.174 -8.234 5.995 1.00 0.00 N ATOM 0 H ARG A 57 9.466 -0.798 3.197 1.00 0.00 H new ATOM 0 HA ARG A 57 7.661 -2.021 3.562 1.00 0.00 H new ATOM 0 HB2 ARG A 57 8.101 -4.056 4.755 1.00 0.00 H new ATOM 0 HB3 ARG A 57 9.487 -3.590 3.789 1.00 0.00 H new ATOM 0 HG2 ARG A 57 10.543 -2.665 5.917 1.00 0.00 H new ATOM 0 HG3 ARG A 57 9.216 -3.382 6.809 1.00 0.00 H new ATOM 0 HD2 ARG A 57 11.231 -4.872 5.074 1.00 0.00 H new ATOM 0 HD3 ARG A 57 11.179 -4.866 6.826 1.00 0.00 H new ATOM 0 HE ARG A 57 8.664 -5.812 5.750 1.00 0.00 H new ATOM 0 HH11 ARG A 57 12.030 -6.763 6.399 1.00 0.00 H new ATOM 0 HH12 ARG A 57 11.647 -8.487 6.468 1.00 0.00 H new ATOM 0 HH21 ARG A 57 8.196 -8.023 5.797 1.00 0.00 H new ATOM 0 HH22 ARG A 57 9.471 -9.201 6.126 1.00 0.00 H new ATOM 906 N CYS A 58 7.043 -0.181 5.695 1.00 0.00 N ATOM 907 CA CYS A 58 6.101 0.313 6.692 1.00 0.00 C ATOM 908 C CYS A 58 4.674 -0.120 6.383 1.00 0.00 C ATOM 909 O CYS A 58 3.864 -0.272 7.296 1.00 0.00 O ATOM 910 CB CYS A 58 6.138 1.844 6.763 1.00 0.00 C ATOM 911 SG CYS A 58 5.627 2.752 5.274 1.00 0.00 S ATOM 0 H CYS A 58 7.469 0.549 5.125 1.00 0.00 H new ATOM 0 HA CYS A 58 6.404 -0.114 7.648 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.500 2.160 7.588 1.00 0.00 H new ATOM 0 HB3 CYS A 58 7.155 2.147 7.012 1.00 0.00 H new ATOM 916 N ASN A 59 4.350 -0.315 5.103 1.00 0.00 N ATOM 917 CA ASN A 59 3.000 -0.627 4.663 1.00 0.00 C ATOM 918 C ASN A 59 2.697 -2.114 4.852 1.00 0.00 C ATOM 919 O ASN A 59 2.401 -2.819 3.892 1.00 0.00 O ATOM 920 CB ASN A 59 2.792 -0.137 3.219 1.00 0.00 C ATOM 921 CG ASN A 59 3.699 -0.771 2.167 1.00 0.00 C ATOM 922 OD1 ASN A 59 4.715 -1.393 2.472 1.00 0.00 O ATOM 923 ND2 ASN A 59 3.337 -0.572 0.904 1.00 0.00 N ATOM 0 H ASN A 59 5.026 -0.259 4.342 1.00 0.00 H new ATOM 0 HA ASN A 59 2.279 -0.095 5.283 1.00 0.00 H new ATOM 0 HB2 ASN A 59 1.755 -0.323 2.938 1.00 0.00 H new ATOM 0 HB3 ASN A 59 2.940 0.943 3.196 1.00 0.00 H new ATOM 0 HD21 ASN A 59 3.910 -0.941 0.145 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.486 -0.050 0.693 1.00 0.00 H new ATOM 930 N LYS A 60 2.775 -2.556 6.110 1.00 0.00 N ATOM 931 CA LYS A 60 2.498 -3.920 6.540 1.00 0.00 C ATOM 932 C LYS A 60 0.993 -4.149 6.685 1.00 0.00 C ATOM 933 O LYS A 60 0.567 -5.302 6.448 1.00 0.00 O ATOM 934 CB LYS A 60 3.190 -4.210 7.878 1.00 0.00 C ATOM 935 CG LYS A 60 4.700 -3.954 7.824 1.00 0.00 C ATOM 936 CD LYS A 60 5.381 -4.521 9.077 1.00 0.00 C ATOM 937 CE LYS A 60 6.905 -4.350 9.033 1.00 0.00 C ATOM 938 NZ LYS A 60 7.301 -2.931 9.008 1.00 0.00 N ATOM 939 OXT LYS A 60 0.277 -3.181 7.015 1.00 0.00 O ATOM 0 H LYS A 60 3.043 -1.947 6.883 1.00 0.00 H new ATOM 0 HA LYS A 60 2.886 -4.597 5.779 1.00 0.00 H new ATOM 0 HB2 LYS A 60 2.747 -3.588 8.655 1.00 0.00 H new ATOM 0 HB3 LYS A 60 3.010 -5.248 8.159 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.122 -4.416 6.932 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.892 -2.884 7.750 1.00 0.00 H new ATOM 0 HD2 LYS A 60 4.986 -4.021 9.961 1.00 0.00 H new ATOM 0 HD3 LYS A 60 5.138 -5.579 9.174 1.00 0.00 H new ATOM 0 HE2 LYS A 60 7.349 -4.835 9.902 1.00 0.00 H new ATOM 0 HE3 LYS A 60 7.301 -4.852 8.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 8.300 -2.845 9.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 7.171 -2.551 8.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 6.711 -2.394 9.675 1.00 0.00 H new TER 953 LYS A 60