USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 496 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 24 THR OG1 : rot 109:sc= 1.06 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.041 K(o=1.1,f=-8.4!) USER MOD Set 2.1: A 10 TYR OH : rot 30:sc= 0.916 USER MOD Set 2.2: A 52 LYS NZ :NH3+ -169:sc= 1.04 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.283 USER MOD Single : A 16 HIS : no HD1:sc= -7.14! C(o=-7.1!,f=-8.4!) USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= -0.0475 (180deg=-0.234) USER MOD Single : A 26 GLN :FLIP amide:sc= -3.13! C(o=-4.9!,f=-3.1!) USER MOD Single : A 29 ASN : amide:sc= 0.62 K(o=0.62,f=-5.8!) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.779 F(o=-2.4!,f=-0.78) USER MOD Single : A 41 THR OG1 : rot -75:sc= 0.105 USER MOD Single : A 42 LYS NZ :NH3+ 168:sc= -0.0169 (180deg=-0.207) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 43:sc= 0.187 USER MOD Single : A 50 ASN :FLIP amide:sc= -1.08 F(o=-5.5!,f=-1.1) USER MOD Single : A 53 GLN :FLIP amide:sc= -4.69! C(o=-10!,f=-4.7!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0701 USER MOD Single : A 57 LYS NZ :NH3+ -136:sc= 0.652 (180deg=-0.284) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 70 N CYS A 6 9.435 -2.628 4.054 1.00 0.00 N ATOM 71 CA CYS A 6 8.541 -3.566 3.402 1.00 0.00 C ATOM 72 C CYS A 6 8.418 -4.875 4.181 1.00 0.00 C ATOM 73 O CYS A 6 9.368 -5.318 4.832 1.00 0.00 O ATOM 74 CB CYS A 6 9.078 -3.845 1.993 1.00 0.00 C ATOM 75 SG CYS A 6 10.609 -4.833 1.935 1.00 0.00 S ATOM 0 HA CYS A 6 7.545 -3.126 3.357 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.307 -4.363 1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.258 -2.893 1.494 1.00 0.00 H new ATOM 80 N CYS A 7 7.245 -5.485 4.112 1.00 0.00 N ATOM 81 CA CYS A 7 6.991 -6.735 4.814 1.00 0.00 C ATOM 82 C CYS A 7 7.921 -7.833 4.317 1.00 0.00 C ATOM 83 O CYS A 7 8.096 -8.004 3.115 1.00 0.00 O ATOM 84 CB CYS A 7 5.544 -7.180 4.602 1.00 0.00 C ATOM 85 SG CYS A 7 4.302 -5.884 4.905 1.00 0.00 S ATOM 0 H CYS A 7 6.451 -5.134 3.576 1.00 0.00 H new ATOM 0 HA CYS A 7 7.172 -6.563 5.875 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.434 -7.538 3.579 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.337 -8.024 5.260 1.00 0.00 H new ATOM 90 N LEU A 8 8.500 -8.583 5.243 1.00 0.00 N ATOM 91 CA LEU A 8 9.340 -9.720 4.879 1.00 0.00 C ATOM 92 C LEU A 8 8.479 -10.962 4.695 1.00 0.00 C ATOM 93 O LEU A 8 8.979 -12.072 4.511 1.00 0.00 O ATOM 94 CB LEU A 8 10.415 -9.958 5.940 1.00 0.00 C ATOM 95 CG LEU A 8 11.404 -8.809 6.114 1.00 0.00 C ATOM 96 CD1 LEU A 8 12.416 -9.153 7.192 1.00 0.00 C ATOM 97 CD2 LEU A 8 12.103 -8.507 4.793 1.00 0.00 C ATOM 0 H LEU A 8 8.406 -8.428 6.247 1.00 0.00 H new ATOM 0 HA LEU A 8 9.842 -9.499 3.937 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.927 -10.147 6.896 1.00 0.00 H new ATOM 0 HB3 LEU A 8 10.969 -10.860 5.681 1.00 0.00 H new ATOM 0 HG LEU A 8 10.859 -7.917 6.423 1.00 0.00 H new ATOM 0 HD11 LEU A 8 13.118 -8.327 7.309 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.898 -9.326 8.135 1.00 0.00 H new ATOM 0 HD13 LEU A 8 12.960 -10.053 6.906 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.805 -7.685 4.933 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.642 -9.392 4.456 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.362 -8.227 4.045 1.00 0.00 H new ATOM 109 N GLY A 9 7.175 -10.749 4.758 1.00 0.00 N ATOM 110 CA GLY A 9 6.218 -11.803 4.530 1.00 0.00 C ATOM 111 C GLY A 9 4.897 -11.234 4.078 1.00 0.00 C ATOM 112 O GLY A 9 4.284 -10.430 4.783 1.00 0.00 O ATOM 0 H GLY A 9 6.758 -9.842 4.968 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.600 -12.491 3.776 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.078 -12.378 5.445 1.00 0.00 H new ATOM 116 N TYR A 10 4.471 -11.624 2.893 1.00 0.00 N ATOM 117 CA TYR A 10 3.213 -11.149 2.351 1.00 0.00 C ATOM 118 C TYR A 10 2.247 -12.314 2.115 1.00 0.00 C ATOM 119 O TYR A 10 2.655 -13.474 2.064 1.00 0.00 O ATOM 120 CB TYR A 10 3.424 -10.272 1.096 1.00 0.00 C ATOM 121 CG TYR A 10 4.221 -10.881 -0.041 1.00 0.00 C ATOM 122 CD1 TYR A 10 4.731 -12.166 0.036 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.447 -10.153 -1.207 1.00 0.00 C ATOM 124 CE1 TYR A 10 5.450 -12.715 -1.011 1.00 0.00 C ATOM 125 CE2 TYR A 10 5.161 -10.694 -2.257 1.00 0.00 C ATOM 126 CZ TYR A 10 5.658 -11.976 -2.157 1.00 0.00 C ATOM 127 OH TYR A 10 6.370 -12.517 -3.206 1.00 0.00 O ATOM 0 H TYR A 10 4.978 -12.269 2.287 1.00 0.00 H new ATOM 0 HA TYR A 10 2.746 -10.499 3.091 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.444 -9.990 0.710 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.922 -9.353 1.405 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.565 -12.750 0.929 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.057 -9.149 -1.291 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.846 -13.717 -0.931 1.00 0.00 H new ATOM 0 HE2 TYR A 10 5.330 -10.115 -3.153 1.00 0.00 H new ATOM 0 HH TYR A 10 6.248 -13.489 -3.217 1.00 0.00 H new ATOM 137 N THR A 11 0.968 -11.980 1.994 1.00 0.00 N ATOM 138 CA THR A 11 -0.130 -12.952 2.032 1.00 0.00 C ATOM 139 C THR A 11 -0.231 -13.808 0.752 1.00 0.00 C ATOM 140 O THR A 11 0.649 -13.780 -0.106 1.00 0.00 O ATOM 141 CB THR A 11 -1.468 -12.205 2.279 1.00 0.00 C ATOM 142 OG1 THR A 11 -2.540 -13.124 2.545 1.00 0.00 O ATOM 143 CG2 THR A 11 -1.836 -11.341 1.079 1.00 0.00 C ATOM 0 H THR A 11 0.655 -11.018 1.865 1.00 0.00 H new ATOM 0 HA THR A 11 0.080 -13.643 2.848 1.00 0.00 H new ATOM 0 HB THR A 11 -1.324 -11.570 3.153 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.369 -12.624 2.698 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.777 -10.827 1.275 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.050 -10.605 0.906 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.944 -11.971 0.196 1.00 0.00 H new ATOM 151 N ASP A 12 -1.310 -14.584 0.653 1.00 0.00 N ATOM 152 CA ASP A 12 -1.563 -15.456 -0.491 1.00 0.00 C ATOM 153 C ASP A 12 -3.070 -15.556 -0.738 1.00 0.00 C ATOM 154 O ASP A 12 -3.540 -16.427 -1.476 1.00 0.00 O ATOM 155 CB ASP A 12 -1.004 -16.859 -0.220 1.00 0.00 C ATOM 156 CG ASP A 12 -1.843 -17.641 0.781 1.00 0.00 C ATOM 157 OD1 ASP A 12 -2.246 -17.068 1.819 1.00 0.00 O ATOM 158 OD2 ASP A 12 -2.123 -18.834 0.531 1.00 0.00 O ATOM 0 H ASP A 12 -2.036 -14.625 1.368 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.072 -15.036 -1.368 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.954 -17.413 -1.157 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.016 -16.773 0.155 1.00 0.00 H new ATOM 163 N ARG A 13 -3.819 -14.654 -0.113 1.00 0.00 N ATOM 164 CA ARG A 13 -5.278 -14.726 -0.105 1.00 0.00 C ATOM 165 C ARG A 13 -5.898 -14.007 -1.285 1.00 0.00 C ATOM 166 O ARG A 13 -5.224 -13.302 -2.021 1.00 0.00 O ATOM 167 CB ARG A 13 -5.832 -14.075 1.161 1.00 0.00 C ATOM 168 CG ARG A 13 -5.353 -14.707 2.465 1.00 0.00 C ATOM 169 CD ARG A 13 -5.843 -16.140 2.625 1.00 0.00 C ATOM 170 NE ARG A 13 -5.073 -17.095 1.827 1.00 0.00 N ATOM 171 CZ ARG A 13 -5.605 -18.141 1.193 1.00 0.00 C ATOM 172 NH1 ARG A 13 -6.925 -18.329 1.197 1.00 0.00 N ATOM 173 NH2 ARG A 13 -4.815 -18.993 0.553 1.00 0.00 N ATOM 0 H ARG A 13 -3.437 -13.858 0.399 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.531 -15.785 -0.154 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.556 -13.020 1.161 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.921 -14.120 1.130 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.264 -14.692 2.495 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.703 -14.109 3.306 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.787 -16.423 3.676 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.893 -16.195 2.336 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.066 -16.952 1.751 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.532 -17.672 1.686 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.327 -19.130 0.711 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.806 -18.847 0.547 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.217 -19.794 0.067 1.00 0.00 H new ATOM 187 N ILE A 14 -7.196 -14.205 -1.439 1.00 0.00 N ATOM 188 CA ILE A 14 -8.022 -13.349 -2.265 1.00 0.00 C ATOM 189 C ILE A 14 -8.855 -12.462 -1.338 1.00 0.00 C ATOM 190 O ILE A 14 -9.978 -12.803 -0.954 1.00 0.00 O ATOM 191 CB ILE A 14 -8.946 -14.165 -3.201 1.00 0.00 C ATOM 192 CG1 ILE A 14 -8.132 -14.894 -4.271 1.00 0.00 C ATOM 193 CG2 ILE A 14 -9.982 -13.266 -3.870 1.00 0.00 C ATOM 194 CD1 ILE A 14 -7.728 -14.002 -5.418 1.00 0.00 C ATOM 0 H ILE A 14 -7.706 -14.967 -0.992 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.381 -12.745 -2.907 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.465 -14.901 -2.587 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.237 -15.315 -3.814 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -8.716 -15.730 -4.657 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.617 -13.866 -4.522 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.595 -12.787 -3.107 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -9.475 -12.503 -4.460 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.153 -14.579 -6.143 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.620 -13.601 -5.899 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.118 -13.180 -5.043 1.00 0.00 H new ATOM 206 N LEU A 15 -8.262 -11.360 -0.911 1.00 0.00 N ATOM 207 CA LEU A 15 -8.926 -10.438 -0.003 1.00 0.00 C ATOM 208 C LEU A 15 -9.638 -9.376 -0.812 1.00 0.00 C ATOM 209 O LEU A 15 -9.360 -9.204 -1.988 1.00 0.00 O ATOM 210 CB LEU A 15 -7.914 -9.801 0.944 1.00 0.00 C ATOM 211 CG LEU A 15 -7.100 -10.799 1.760 1.00 0.00 C ATOM 212 CD1 LEU A 15 -5.611 -10.540 1.587 1.00 0.00 C ATOM 213 CD2 LEU A 15 -7.500 -10.729 3.222 1.00 0.00 C ATOM 0 H LEU A 15 -7.318 -11.081 -1.179 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.653 -10.982 0.600 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.230 -9.182 0.363 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.443 -9.137 1.628 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.309 -11.805 1.397 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.045 -11.262 2.176 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.344 -10.642 0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.375 -9.531 1.925 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.912 -11.446 3.795 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.317 -9.724 3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.559 -10.967 3.321 1.00 0.00 H new ATOM 225 N HIS A 16 -10.595 -8.701 -0.219 1.00 0.00 N ATOM 226 CA HIS A 16 -11.411 -7.771 -0.984 1.00 0.00 C ATOM 227 C HIS A 16 -11.552 -6.436 -0.288 1.00 0.00 C ATOM 228 O HIS A 16 -11.187 -6.293 0.876 1.00 0.00 O ATOM 229 CB HIS A 16 -12.807 -8.336 -1.191 1.00 0.00 C ATOM 230 CG HIS A 16 -12.863 -9.629 -1.913 1.00 0.00 C ATOM 231 ND1 HIS A 16 -14.018 -10.340 -1.992 1.00 0.00 N ATOM 232 CD2 HIS A 16 -11.924 -10.348 -2.570 1.00 0.00 C ATOM 233 CE1 HIS A 16 -13.806 -11.438 -2.654 1.00 0.00 C ATOM 234 NE2 HIS A 16 -12.544 -11.481 -3.026 1.00 0.00 N ATOM 0 H HIS A 16 -10.829 -8.771 0.771 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.905 -7.627 -1.939 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.279 -8.461 -0.217 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.400 -7.605 -1.741 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -10.887 -10.081 -2.708 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -14.547 -12.195 -2.865 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -12.104 -12.229 -3.562 1.00 0.00 H new ATOM 243 N PRO A 17 -12.137 -5.451 -0.990 1.00 0.00 N ATOM 244 CA PRO A 17 -12.618 -4.225 -0.358 1.00 0.00 C ATOM 245 C PRO A 17 -13.600 -4.584 0.755 1.00 0.00 C ATOM 246 O PRO A 17 -13.793 -3.833 1.705 1.00 0.00 O ATOM 247 CB PRO A 17 -13.332 -3.480 -1.490 1.00 0.00 C ATOM 248 CG PRO A 17 -12.773 -4.045 -2.753 1.00 0.00 C ATOM 249 CD PRO A 17 -12.362 -5.460 -2.447 1.00 0.00 C ATOM 0 HA PRO A 17 -11.825 -3.627 0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -14.411 -3.627 -1.438 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -13.153 -2.407 -1.427 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -13.516 -4.021 -3.550 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -11.920 -3.459 -3.095 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -13.138 -6.172 -2.728 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.460 -5.741 -2.990 1.00 0.00 H new ATOM 257 N LYS A 18 -14.195 -5.776 0.601 1.00 0.00 N ATOM 258 CA LYS A 18 -15.041 -6.415 1.612 1.00 0.00 C ATOM 259 C LYS A 18 -14.428 -6.327 3.017 1.00 0.00 C ATOM 260 O LYS A 18 -15.149 -6.251 4.010 1.00 0.00 O ATOM 261 CB LYS A 18 -15.242 -7.898 1.236 1.00 0.00 C ATOM 262 CG LYS A 18 -16.179 -8.145 0.067 1.00 0.00 C ATOM 263 CD LYS A 18 -16.490 -9.629 -0.056 1.00 0.00 C ATOM 264 CE LYS A 18 -17.486 -9.912 -1.166 1.00 0.00 C ATOM 265 NZ LYS A 18 -18.788 -9.230 -0.941 1.00 0.00 N ATOM 0 H LYS A 18 -14.098 -6.332 -0.249 1.00 0.00 H new ATOM 0 HA LYS A 18 -15.995 -5.888 1.633 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.270 -8.332 1.001 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -15.625 -8.429 2.107 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -17.103 -7.583 0.207 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.724 -7.784 -0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -15.568 -10.178 -0.248 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -16.888 -9.995 0.890 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -17.068 -9.587 -2.119 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -17.649 -10.987 -1.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -19.500 -9.619 -1.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -19.095 -9.383 0.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -18.680 -8.210 -1.115 1.00 0.00 H new ATOM 279 N PHE A 19 -13.100 -6.354 3.104 1.00 0.00 N ATOM 280 CA PHE A 19 -12.428 -6.353 4.404 1.00 0.00 C ATOM 281 C PHE A 19 -11.390 -5.234 4.496 1.00 0.00 C ATOM 282 O PHE A 19 -10.781 -5.029 5.545 1.00 0.00 O ATOM 283 CB PHE A 19 -11.747 -7.703 4.651 1.00 0.00 C ATOM 284 CG PHE A 19 -12.667 -8.886 4.519 1.00 0.00 C ATOM 285 CD1 PHE A 19 -12.869 -9.492 3.286 1.00 0.00 C ATOM 286 CD2 PHE A 19 -13.325 -9.393 5.625 1.00 0.00 C ATOM 287 CE1 PHE A 19 -13.711 -10.578 3.161 1.00 0.00 C ATOM 288 CE2 PHE A 19 -14.168 -10.482 5.508 1.00 0.00 C ATOM 289 CZ PHE A 19 -14.361 -11.076 4.275 1.00 0.00 C ATOM 0 H PHE A 19 -12.472 -6.377 2.300 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.188 -6.181 5.167 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.923 -7.817 3.947 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -11.314 -7.702 5.651 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -12.361 -9.108 2.414 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -13.178 -8.933 6.591 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -13.862 -11.038 2.195 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -14.676 -10.869 6.379 1.00 0.00 H new ATOM 0 HZ PHE A 19 -15.018 -11.928 4.182 1.00 0.00 H new ATOM 299 N ILE A 20 -11.203 -4.502 3.403 1.00 0.00 N ATOM 300 CA ILE A 20 -10.174 -3.466 3.341 1.00 0.00 C ATOM 301 C ILE A 20 -10.760 -2.111 3.735 1.00 0.00 C ATOM 302 O ILE A 20 -11.709 -1.628 3.120 1.00 0.00 O ATOM 303 CB ILE A 20 -9.527 -3.381 1.921 1.00 0.00 C ATOM 304 CG1 ILE A 20 -8.330 -4.340 1.780 1.00 0.00 C ATOM 305 CG2 ILE A 20 -9.076 -1.959 1.600 1.00 0.00 C ATOM 306 CD1 ILE A 20 -8.574 -5.744 2.290 1.00 0.00 C ATOM 0 H ILE A 20 -11.749 -4.605 2.548 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.390 -3.736 4.049 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.298 -3.679 1.211 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.049 -4.395 0.728 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.480 -3.917 2.315 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.630 -1.934 0.606 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.936 -1.289 1.629 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.339 -1.636 2.336 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.675 -6.344 2.148 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.822 -5.708 3.351 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -9.401 -6.193 1.739 1.00 0.00 H new ATOM 318 N VAL A 21 -10.210 -1.518 4.785 1.00 0.00 N ATOM 319 CA VAL A 21 -10.624 -0.188 5.208 1.00 0.00 C ATOM 320 C VAL A 21 -9.491 0.816 5.019 1.00 0.00 C ATOM 321 O VAL A 21 -9.674 2.022 5.204 1.00 0.00 O ATOM 322 CB VAL A 21 -11.097 -0.165 6.681 1.00 0.00 C ATOM 323 CG1 VAL A 21 -12.366 -0.982 6.849 1.00 0.00 C ATOM 324 CG2 VAL A 21 -10.017 -0.674 7.623 1.00 0.00 C ATOM 0 H VAL A 21 -9.477 -1.936 5.359 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.468 0.094 4.579 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.308 0.872 6.940 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.682 -0.953 7.892 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.153 -0.566 6.220 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.175 -2.015 6.556 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.385 -0.643 8.649 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.759 -1.700 7.360 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.132 -0.044 7.536 1.00 0.00 H new ATOM 334 N GLY A 22 -8.330 0.312 4.637 1.00 0.00 N ATOM 335 CA GLY A 22 -7.201 1.171 4.382 1.00 0.00 C ATOM 336 C GLY A 22 -6.189 0.498 3.482 1.00 0.00 C ATOM 337 O GLY A 22 -6.167 -0.727 3.382 1.00 0.00 O ATOM 0 H GLY A 22 -8.151 -0.683 4.499 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.543 2.097 3.919 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.728 1.442 5.326 1.00 0.00 H new ATOM 341 N PHE A 23 -5.358 1.290 2.826 1.00 0.00 N ATOM 342 CA PHE A 23 -4.340 0.784 1.926 1.00 0.00 C ATOM 343 C PHE A 23 -3.107 1.685 1.962 1.00 0.00 C ATOM 344 O PHE A 23 -3.215 2.910 1.995 1.00 0.00 O ATOM 345 CB PHE A 23 -4.926 0.705 0.528 1.00 0.00 C ATOM 346 CG PHE A 23 -3.930 0.951 -0.534 1.00 0.00 C ATOM 347 CD1 PHE A 23 -3.077 -0.049 -0.948 1.00 0.00 C ATOM 348 CD2 PHE A 23 -3.847 2.196 -1.109 1.00 0.00 C ATOM 349 CE1 PHE A 23 -2.147 0.197 -1.917 1.00 0.00 C ATOM 350 CE2 PHE A 23 -2.917 2.450 -2.083 1.00 0.00 C ATOM 351 CZ PHE A 23 -2.072 1.441 -2.487 1.00 0.00 C ATOM 0 H PHE A 23 -5.372 2.307 2.904 1.00 0.00 H new ATOM 0 HA PHE A 23 -4.024 -0.212 2.237 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.368 -0.280 0.381 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.732 1.433 0.437 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.144 -1.031 -0.504 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.519 2.980 -0.791 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.473 -0.586 -2.233 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.848 3.431 -2.529 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.343 1.632 -3.261 1.00 0.00 H new ATOM 361 N THR A 24 -1.940 1.061 1.986 1.00 0.00 N ATOM 362 CA THR A 24 -0.674 1.770 1.960 1.00 0.00 C ATOM 363 C THR A 24 0.342 0.969 1.153 1.00 0.00 C ATOM 364 O THR A 24 0.777 -0.099 1.581 1.00 0.00 O ATOM 365 CB THR A 24 -0.133 1.999 3.384 1.00 0.00 C ATOM 366 OG1 THR A 24 -1.142 2.627 4.184 1.00 0.00 O ATOM 367 CG2 THR A 24 1.113 2.873 3.359 1.00 0.00 C ATOM 0 H THR A 24 -1.846 0.046 2.024 1.00 0.00 H new ATOM 0 HA THR A 24 -0.837 2.743 1.496 1.00 0.00 H new ATOM 0 HB THR A 24 0.132 1.032 3.812 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.483 1.986 4.842 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.475 3.020 4.377 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.887 2.387 2.765 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.871 3.840 2.917 1.00 0.00 H new ATOM 375 N ARG A 25 0.697 1.461 -0.024 1.00 0.00 N ATOM 376 CA ARG A 25 1.669 0.771 -0.856 1.00 0.00 C ATOM 377 C ARG A 25 3.074 0.991 -0.299 1.00 0.00 C ATOM 378 O ARG A 25 3.543 2.123 -0.194 1.00 0.00 O ATOM 379 CB ARG A 25 1.572 1.220 -2.325 1.00 0.00 C ATOM 380 CG ARG A 25 1.961 2.674 -2.576 1.00 0.00 C ATOM 381 CD ARG A 25 2.025 2.988 -4.066 1.00 0.00 C ATOM 382 NE ARG A 25 0.729 3.418 -4.603 1.00 0.00 N ATOM 383 CZ ARG A 25 0.328 3.199 -5.858 1.00 0.00 C ATOM 384 NH1 ARG A 25 1.040 2.419 -6.663 1.00 0.00 N ATOM 385 NH2 ARG A 25 -0.814 3.729 -6.290 1.00 0.00 N ATOM 0 H ARG A 25 0.331 2.326 -0.421 1.00 0.00 H new ATOM 0 HA ARG A 25 1.448 -0.296 -0.836 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.212 0.578 -2.930 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.550 1.067 -2.670 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.238 3.333 -2.095 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.930 2.876 -2.119 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.764 3.770 -4.238 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.364 2.104 -4.607 1.00 0.00 H new ATOM 0 HE ARG A 25 0.094 3.916 -3.978 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.898 1.984 -6.324 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.729 2.255 -7.621 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.380 4.301 -5.663 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.123 3.564 -7.248 1.00 0.00 H new ATOM 399 N GLN A 26 3.724 -0.090 0.093 1.00 0.00 N ATOM 400 CA GLN A 26 5.046 -0.007 0.685 1.00 0.00 C ATOM 401 C GLN A 26 6.100 -0.386 -0.350 1.00 0.00 C ATOM 402 O GLN A 26 6.241 -1.556 -0.708 1.00 0.00 O ATOM 403 CB GLN A 26 5.118 -0.923 1.910 1.00 0.00 C ATOM 404 CG GLN A 26 6.314 -0.678 2.809 1.00 0.00 C ATOM 405 CD GLN A 26 6.177 -1.347 4.164 1.00 0.00 C ATOM 406 OE1 GLN A 26 5.487 -2.475 4.209 1.00 0.00 O flip ATOM 407 NE2 GLN A 26 6.692 -0.851 5.166 1.00 0.00 N flip ATOM 0 H GLN A 26 3.356 -1.038 0.012 1.00 0.00 H new ATOM 0 HA GLN A 26 5.242 1.015 1.009 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.207 -0.797 2.496 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.139 -1.959 1.572 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.214 -1.046 2.317 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.443 0.395 2.950 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.217 0.020 5.091 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.594 -1.311 6.071 1.00 0.00 H new ATOM 416 N LEU A 27 6.820 0.615 -0.841 1.00 0.00 N ATOM 417 CA LEU A 27 7.765 0.422 -1.935 1.00 0.00 C ATOM 418 C LEU A 27 9.099 -0.127 -1.446 1.00 0.00 C ATOM 419 O LEU A 27 9.401 -0.112 -0.254 1.00 0.00 O ATOM 420 CB LEU A 27 8.006 1.741 -2.696 1.00 0.00 C ATOM 421 CG LEU A 27 6.823 2.281 -3.511 1.00 0.00 C ATOM 422 CD1 LEU A 27 5.772 2.910 -2.606 1.00 0.00 C ATOM 423 CD2 LEU A 27 7.313 3.287 -4.545 1.00 0.00 C ATOM 0 H LEU A 27 6.767 1.574 -0.497 1.00 0.00 H new ATOM 0 HA LEU A 27 7.317 -0.309 -2.608 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.301 2.503 -1.975 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.850 1.597 -3.371 1.00 0.00 H new ATOM 0 HG LEU A 27 6.356 1.444 -4.029 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.946 3.283 -3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.399 2.162 -1.907 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.217 3.736 -2.051 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.465 3.663 -5.117 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.807 4.117 -4.040 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.019 2.801 -5.219 1.00 0.00 H new ATOM 435 N ALA A 28 9.888 -0.627 -2.384 1.00 0.00 N ATOM 436 CA ALA A 28 11.220 -1.105 -2.088 1.00 0.00 C ATOM 437 C ALA A 28 12.177 0.057 -1.873 1.00 0.00 C ATOM 438 O ALA A 28 12.753 0.210 -0.804 1.00 0.00 O ATOM 439 CB ALA A 28 11.719 -1.980 -3.225 1.00 0.00 C ATOM 0 H ALA A 28 9.621 -0.711 -3.365 1.00 0.00 H new ATOM 0 HA ALA A 28 11.179 -1.691 -1.170 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.723 -2.337 -2.996 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.051 -2.832 -3.349 1.00 0.00 H new ATOM 0 HB3 ALA A 28 11.742 -1.400 -4.147 1.00 0.00 H new ATOM 445 N ASN A 29 12.286 0.909 -2.880 1.00 0.00 N ATOM 446 CA ASN A 29 13.304 1.956 -2.911 1.00 0.00 C ATOM 447 C ASN A 29 13.003 3.125 -1.968 1.00 0.00 C ATOM 448 O ASN A 29 13.563 4.209 -2.129 1.00 0.00 O ATOM 449 CB ASN A 29 13.492 2.481 -4.342 1.00 0.00 C ATOM 450 CG ASN A 29 12.192 2.896 -5.013 1.00 0.00 C ATOM 451 OD1 ASN A 29 11.143 2.273 -4.825 1.00 0.00 O ATOM 452 ND2 ASN A 29 12.243 3.950 -5.806 1.00 0.00 N ATOM 0 H ASN A 29 11.676 0.898 -3.697 1.00 0.00 H new ATOM 0 HA ASN A 29 14.225 1.492 -2.559 1.00 0.00 H new ATOM 0 HB2 ASN A 29 14.169 3.335 -4.321 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.971 1.709 -4.944 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.400 4.270 -6.283 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.125 4.444 -5.941 1.00 0.00 H new ATOM 459 N GLU A 30 12.144 2.912 -0.978 1.00 0.00 N ATOM 460 CA GLU A 30 11.903 3.926 0.039 1.00 0.00 C ATOM 461 C GLU A 30 12.369 3.433 1.406 1.00 0.00 C ATOM 462 O GLU A 30 11.914 3.912 2.450 1.00 0.00 O ATOM 463 CB GLU A 30 10.428 4.343 0.083 1.00 0.00 C ATOM 464 CG GLU A 30 9.963 5.068 -1.170 1.00 0.00 C ATOM 465 CD GLU A 30 8.850 6.063 -0.895 1.00 0.00 C ATOM 466 OE1 GLU A 30 9.144 7.150 -0.352 1.00 0.00 O ATOM 467 OE2 GLU A 30 7.684 5.776 -1.237 1.00 0.00 O ATOM 0 H GLU A 30 11.607 2.053 -0.859 1.00 0.00 H new ATOM 0 HA GLU A 30 12.483 4.809 -0.228 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.812 3.455 0.229 1.00 0.00 H new ATOM 0 HB3 GLU A 30 10.267 4.988 0.947 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.809 5.590 -1.617 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.618 4.336 -1.901 1.00 0.00 H new ATOM 474 N GLY A 31 13.302 2.488 1.400 1.00 0.00 N ATOM 475 CA GLY A 31 13.884 2.040 2.645 1.00 0.00 C ATOM 476 C GLY A 31 14.006 0.538 2.751 1.00 0.00 C ATOM 477 O GLY A 31 14.686 0.025 3.638 1.00 0.00 O ATOM 0 H GLY A 31 13.661 2.030 0.563 1.00 0.00 H new ATOM 0 HA2 GLY A 31 14.873 2.485 2.755 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.276 2.406 3.473 1.00 0.00 H new ATOM 481 N CYS A 32 13.352 -0.178 1.857 1.00 0.00 N ATOM 482 CA CYS A 32 13.368 -1.624 1.908 1.00 0.00 C ATOM 483 C CYS A 32 13.956 -2.224 0.633 1.00 0.00 C ATOM 484 O CYS A 32 14.764 -1.587 -0.047 1.00 0.00 O ATOM 485 CB CYS A 32 11.971 -2.142 2.140 1.00 0.00 C ATOM 486 SG CYS A 32 11.943 -3.749 2.997 1.00 0.00 S ATOM 0 H CYS A 32 12.806 0.217 1.091 1.00 0.00 H new ATOM 0 HA CYS A 32 14.007 -1.928 2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.412 -1.413 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.461 -2.238 1.182 1.00 0.00 H new ATOM 491 N ASP A 33 13.554 -3.452 0.313 1.00 0.00 N ATOM 492 CA ASP A 33 14.107 -4.166 -0.837 1.00 0.00 C ATOM 493 C ASP A 33 13.006 -4.726 -1.732 1.00 0.00 C ATOM 494 O ASP A 33 13.194 -4.880 -2.936 1.00 0.00 O ATOM 495 CB ASP A 33 15.026 -5.294 -0.346 1.00 0.00 C ATOM 496 CG ASP A 33 15.762 -6.005 -1.465 1.00 0.00 C ATOM 497 OD1 ASP A 33 16.854 -5.534 -1.856 1.00 0.00 O ATOM 498 OD2 ASP A 33 15.284 -7.062 -1.926 1.00 0.00 O ATOM 0 H ASP A 33 12.848 -3.973 0.833 1.00 0.00 H new ATOM 0 HA ASP A 33 14.684 -3.460 -1.435 1.00 0.00 H new ATOM 0 HB2 ASP A 33 15.754 -4.881 0.352 1.00 0.00 H new ATOM 0 HB3 ASP A 33 14.432 -6.021 0.207 1.00 0.00 H new ATOM 503 N ILE A 34 11.850 -5.020 -1.148 1.00 0.00 N ATOM 504 CA ILE A 34 10.723 -5.525 -1.921 1.00 0.00 C ATOM 505 C ILE A 34 9.544 -4.566 -1.821 1.00 0.00 C ATOM 506 O ILE A 34 9.562 -3.633 -1.016 1.00 0.00 O ATOM 507 CB ILE A 34 10.275 -6.935 -1.452 1.00 0.00 C ATOM 508 CG1 ILE A 34 9.288 -6.841 -0.283 1.00 0.00 C ATOM 509 CG2 ILE A 34 11.485 -7.757 -1.038 1.00 0.00 C ATOM 510 CD1 ILE A 34 8.658 -8.164 0.092 1.00 0.00 C ATOM 0 H ILE A 34 11.670 -4.918 -0.149 1.00 0.00 H new ATOM 0 HA ILE A 34 11.056 -5.603 -2.956 1.00 0.00 H new ATOM 0 HB ILE A 34 9.773 -7.424 -2.287 1.00 0.00 H new ATOM 0 HG12 ILE A 34 9.806 -6.437 0.586 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.500 -6.134 -0.541 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.159 -8.744 -0.711 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.162 -7.861 -1.886 1.00 0.00 H new ATOM 0 HG23 ILE A 34 12.003 -7.256 -0.220 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.972 -8.017 0.926 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.110 -8.561 -0.762 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.437 -8.869 0.383 1.00 0.00 H new ATOM 522 N ASN A 35 8.531 -4.787 -2.641 1.00 0.00 N ATOM 523 CA ASN A 35 7.307 -4.004 -2.561 1.00 0.00 C ATOM 524 C ASN A 35 6.213 -4.819 -1.882 1.00 0.00 C ATOM 525 O ASN A 35 5.979 -5.973 -2.237 1.00 0.00 O ATOM 526 CB ASN A 35 6.836 -3.576 -3.954 1.00 0.00 C ATOM 527 CG ASN A 35 7.827 -2.689 -4.673 1.00 0.00 C ATOM 528 OD1 ASN A 35 7.622 -1.389 -4.584 1.00 0.00 O flip ATOM 529 ND2 ASN A 35 8.753 -3.168 -5.326 1.00 0.00 N flip ATOM 0 H ASN A 35 8.530 -5.501 -3.369 1.00 0.00 H new ATOM 0 HA ASN A 35 7.515 -3.109 -1.975 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.651 -4.465 -4.557 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.886 -3.049 -3.863 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.877 -4.180 -5.369 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.397 -2.554 -5.824 1.00 0.00 H new ATOM 536 N ALA A 36 5.552 -4.219 -0.905 1.00 0.00 N ATOM 537 CA ALA A 36 4.458 -4.873 -0.201 1.00 0.00 C ATOM 538 C ALA A 36 3.242 -3.958 -0.149 1.00 0.00 C ATOM 539 O ALA A 36 3.335 -2.815 0.293 1.00 0.00 O ATOM 540 CB ALA A 36 4.882 -5.265 1.207 1.00 0.00 C ATOM 0 H ALA A 36 5.755 -3.274 -0.579 1.00 0.00 H new ATOM 0 HA ALA A 36 4.193 -5.780 -0.745 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.050 -5.752 1.715 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.727 -5.951 1.155 1.00 0.00 H new ATOM 0 HB3 ALA A 36 5.173 -4.373 1.761 1.00 0.00 H new ATOM 546 N ILE A 37 2.108 -4.460 -0.603 1.00 0.00 N ATOM 547 CA ILE A 37 0.880 -3.678 -0.626 1.00 0.00 C ATOM 548 C ILE A 37 0.127 -3.833 0.694 1.00 0.00 C ATOM 549 O ILE A 37 -0.579 -4.812 0.901 1.00 0.00 O ATOM 550 CB ILE A 37 -0.030 -4.111 -1.798 1.00 0.00 C ATOM 551 CG1 ILE A 37 0.728 -4.028 -3.127 1.00 0.00 C ATOM 552 CG2 ILE A 37 -1.294 -3.261 -1.844 1.00 0.00 C ATOM 553 CD1 ILE A 37 1.239 -2.642 -3.453 1.00 0.00 C ATOM 0 H ILE A 37 2.009 -5.409 -0.963 1.00 0.00 H new ATOM 0 HA ILE A 37 1.151 -2.631 -0.765 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.325 -5.148 -1.636 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.571 -4.718 -3.097 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.071 -4.361 -3.931 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.919 -3.584 -2.677 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.845 -3.377 -0.910 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.023 -2.214 -1.978 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.764 -2.663 -4.408 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.399 -1.950 -3.516 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.922 -2.313 -2.670 1.00 0.00 H new ATOM 565 N ILE A 38 0.287 -2.879 1.591 1.00 0.00 N ATOM 566 CA ILE A 38 -0.340 -2.972 2.901 1.00 0.00 C ATOM 567 C ILE A 38 -1.832 -2.675 2.811 1.00 0.00 C ATOM 568 O ILE A 38 -2.234 -1.526 2.632 1.00 0.00 O ATOM 569 CB ILE A 38 0.294 -1.998 3.918 1.00 0.00 C ATOM 570 CG1 ILE A 38 1.798 -2.237 4.032 1.00 0.00 C ATOM 571 CG2 ILE A 38 -0.366 -2.158 5.280 1.00 0.00 C ATOM 572 CD1 ILE A 38 2.512 -1.216 4.893 1.00 0.00 C ATOM 0 H ILE A 38 0.841 -2.036 1.441 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.182 -3.994 3.246 1.00 0.00 H new ATOM 0 HB ILE A 38 0.134 -0.980 3.563 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.969 -3.231 4.445 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.235 -2.227 3.034 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.089 -1.466 5.989 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.431 -1.942 5.196 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.230 -3.180 5.633 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.576 -1.450 4.928 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.373 -0.221 4.469 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.102 -1.241 5.903 1.00 0.00 H new ATOM 584 N PHE A 39 -2.648 -3.709 2.918 1.00 0.00 N ATOM 585 CA PHE A 39 -4.083 -3.520 3.026 1.00 0.00 C ATOM 586 C PHE A 39 -4.476 -3.591 4.488 1.00 0.00 C ATOM 587 O PHE A 39 -4.289 -4.613 5.147 1.00 0.00 O ATOM 588 CB PHE A 39 -4.872 -4.559 2.224 1.00 0.00 C ATOM 589 CG PHE A 39 -4.827 -4.364 0.731 1.00 0.00 C ATOM 590 CD1 PHE A 39 -4.938 -3.097 0.164 1.00 0.00 C ATOM 591 CD2 PHE A 39 -4.674 -5.455 -0.103 1.00 0.00 C ATOM 592 CE1 PHE A 39 -4.891 -2.933 -1.214 1.00 0.00 C ATOM 593 CE2 PHE A 39 -4.624 -5.301 -1.470 1.00 0.00 C ATOM 594 CZ PHE A 39 -4.734 -4.041 -2.029 1.00 0.00 C ATOM 0 H PHE A 39 -2.344 -4.682 2.932 1.00 0.00 H new ATOM 0 HA PHE A 39 -4.327 -2.544 2.608 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.486 -5.551 2.460 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -5.912 -4.537 2.549 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.062 -2.234 0.802 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.592 -6.444 0.324 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -4.976 -1.947 -1.647 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.499 -6.165 -2.106 1.00 0.00 H new ATOM 0 HZ PHE A 39 -4.697 -3.921 -3.102 1.00 0.00 H new ATOM 604 N HIS A 40 -4.993 -2.497 4.998 1.00 0.00 N ATOM 605 CA HIS A 40 -5.368 -2.421 6.397 1.00 0.00 C ATOM 606 C HIS A 40 -6.785 -2.939 6.545 1.00 0.00 C ATOM 607 O HIS A 40 -7.739 -2.277 6.130 1.00 0.00 O ATOM 608 CB HIS A 40 -5.266 -0.980 6.919 1.00 0.00 C ATOM 609 CG HIS A 40 -3.973 -0.292 6.583 1.00 0.00 C ATOM 610 ND1 HIS A 40 -3.026 0.077 7.516 1.00 0.00 N ATOM 611 CD2 HIS A 40 -3.488 0.110 5.389 1.00 0.00 C ATOM 612 CE1 HIS A 40 -2.024 0.684 6.899 1.00 0.00 C ATOM 613 NE2 HIS A 40 -2.282 0.716 5.609 1.00 0.00 N ATOM 0 H HIS A 40 -5.165 -1.644 4.466 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.685 -3.031 6.988 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -6.091 -0.398 6.509 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -5.389 -0.988 8.002 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -3.088 -0.091 8.520 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.967 -0.023 4.430 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -1.142 1.086 7.375 1.00 0.00 H new ATOM 622 N THR A 41 -6.914 -4.131 7.097 1.00 0.00 N ATOM 623 CA THR A 41 -8.208 -4.766 7.228 1.00 0.00 C ATOM 624 C THR A 41 -9.009 -4.121 8.339 1.00 0.00 C ATOM 625 O THR A 41 -8.460 -3.406 9.182 1.00 0.00 O ATOM 626 CB THR A 41 -8.072 -6.271 7.514 1.00 0.00 C ATOM 627 OG1 THR A 41 -7.244 -6.473 8.666 1.00 0.00 O ATOM 628 CG2 THR A 41 -7.483 -7.003 6.317 1.00 0.00 C ATOM 0 H THR A 41 -6.135 -4.679 7.462 1.00 0.00 H new ATOM 0 HA THR A 41 -8.727 -4.636 6.278 1.00 0.00 H new ATOM 0 HB THR A 41 -9.066 -6.675 7.705 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.307 -6.311 8.428 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.398 -8.065 6.546 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.133 -6.869 5.453 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.495 -6.599 6.094 1.00 0.00 H new ATOM 636 N LYS A 42 -10.305 -4.383 8.344 1.00 0.00 N ATOM 637 CA LYS A 42 -11.169 -3.932 9.424 1.00 0.00 C ATOM 638 C LYS A 42 -10.913 -4.797 10.657 1.00 0.00 C ATOM 639 O LYS A 42 -11.580 -4.680 11.685 1.00 0.00 O ATOM 640 CB LYS A 42 -12.637 -4.010 8.999 1.00 0.00 C ATOM 641 CG LYS A 42 -13.562 -3.173 9.870 1.00 0.00 C ATOM 642 CD LYS A 42 -14.960 -3.091 9.288 1.00 0.00 C ATOM 643 CE LYS A 42 -15.875 -2.238 10.155 1.00 0.00 C ATOM 644 NZ LYS A 42 -15.391 -0.837 10.289 1.00 0.00 N ATOM 0 H LYS A 42 -10.784 -4.907 7.611 1.00 0.00 H new ATOM 0 HA LYS A 42 -10.947 -2.892 9.663 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -12.726 -3.679 7.964 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -12.962 -5.050 9.031 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -13.609 -3.604 10.870 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -13.152 -2.168 9.975 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -14.913 -2.671 8.283 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -15.376 -4.094 9.195 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -16.877 -2.233 9.725 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -15.955 -2.687 11.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -16.139 -0.250 10.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -14.550 -0.817 10.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -15.146 -0.463 9.350 1.00 0.00 H new ATOM 658 N LYS A 43 -9.926 -5.672 10.522 1.00 0.00 N ATOM 659 CA LYS A 43 -9.481 -6.522 11.603 1.00 0.00 C ATOM 660 C LYS A 43 -8.409 -5.802 12.429 1.00 0.00 C ATOM 661 O LYS A 43 -7.903 -6.333 13.420 1.00 0.00 O ATOM 662 CB LYS A 43 -8.921 -7.826 11.022 1.00 0.00 C ATOM 663 CG LYS A 43 -8.494 -8.844 12.062 1.00 0.00 C ATOM 664 CD LYS A 43 -9.681 -9.581 12.656 1.00 0.00 C ATOM 665 CE LYS A 43 -10.294 -10.552 11.659 1.00 0.00 C ATOM 666 NZ LYS A 43 -11.323 -11.413 12.296 1.00 0.00 N ATOM 0 H LYS A 43 -9.412 -5.808 9.651 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.322 -6.753 12.257 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -9.677 -8.277 10.379 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -8.065 -7.590 10.390 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.811 -9.562 11.608 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.944 -8.341 12.858 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -9.364 -10.125 13.546 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -10.435 -8.861 12.974 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -10.743 -9.995 10.837 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -9.511 -11.177 11.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -11.720 -12.062 11.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.888 -11.963 13.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -12.083 -10.818 12.683 1.00 0.00 H new ATOM 680 N LYS A 44 -8.077 -4.581 11.995 1.00 0.00 N ATOM 681 CA LYS A 44 -7.016 -3.765 12.599 1.00 0.00 C ATOM 682 C LYS A 44 -5.641 -4.351 12.294 1.00 0.00 C ATOM 683 O LYS A 44 -4.637 -3.947 12.882 1.00 0.00 O ATOM 684 CB LYS A 44 -7.180 -3.623 14.118 1.00 0.00 C ATOM 685 CG LYS A 44 -8.493 -2.997 14.558 1.00 0.00 C ATOM 686 CD LYS A 44 -8.484 -2.734 16.055 1.00 0.00 C ATOM 687 CE LYS A 44 -8.168 -4.001 16.838 1.00 0.00 C ATOM 688 NZ LYS A 44 -7.929 -3.726 18.279 1.00 0.00 N ATOM 0 H LYS A 44 -8.541 -4.127 11.208 1.00 0.00 H new ATOM 0 HA LYS A 44 -7.100 -2.773 12.156 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.093 -4.610 14.573 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.358 -3.020 14.504 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -8.655 -2.063 14.020 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.321 -3.659 14.304 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.745 -1.967 16.287 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.455 -2.346 16.364 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.994 -4.704 16.736 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.287 -4.480 16.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.718 -4.617 18.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.124 -3.075 18.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -8.778 -3.293 18.695 1.00 0.00 H new ATOM 702 N LEU A 45 -5.602 -5.296 11.368 1.00 0.00 N ATOM 703 CA LEU A 45 -4.356 -5.944 11.000 1.00 0.00 C ATOM 704 C LEU A 45 -3.922 -5.517 9.605 1.00 0.00 C ATOM 705 O LEU A 45 -4.706 -5.562 8.654 1.00 0.00 O ATOM 706 CB LEU A 45 -4.495 -7.467 11.065 1.00 0.00 C ATOM 707 CG LEU A 45 -4.736 -8.034 12.464 1.00 0.00 C ATOM 708 CD1 LEU A 45 -4.888 -9.546 12.405 1.00 0.00 C ATOM 709 CD2 LEU A 45 -3.599 -7.652 13.400 1.00 0.00 C ATOM 0 H LEU A 45 -6.420 -5.630 10.858 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.592 -5.636 11.714 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.320 -7.769 10.420 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.590 -7.917 10.658 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.660 -7.607 12.853 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.059 -9.934 13.409 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.735 -9.802 11.768 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.979 -9.987 11.995 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.789 -8.065 14.391 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.661 -8.051 13.014 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.532 -6.566 13.466 1.00 0.00 H new ATOM 721 N SER A 46 -2.677 -5.090 9.495 1.00 0.00 N ATOM 722 CA SER A 46 -2.108 -4.716 8.215 1.00 0.00 C ATOM 723 C SER A 46 -1.686 -5.966 7.452 1.00 0.00 C ATOM 724 O SER A 46 -0.709 -6.625 7.810 1.00 0.00 O ATOM 725 CB SER A 46 -0.918 -3.776 8.429 1.00 0.00 C ATOM 726 OG SER A 46 -0.052 -4.276 9.430 1.00 0.00 O ATOM 0 H SER A 46 -2.037 -4.994 10.284 1.00 0.00 H new ATOM 0 HA SER A 46 -2.857 -4.190 7.624 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.370 -3.658 7.494 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.277 -2.787 8.714 1.00 0.00 H new ATOM 0 HG SER A 46 0.063 -5.242 9.310 1.00 0.00 H new ATOM 732 N VAL A 47 -2.445 -6.301 6.422 1.00 0.00 N ATOM 733 CA VAL A 47 -2.155 -7.476 5.625 1.00 0.00 C ATOM 734 C VAL A 47 -1.294 -7.080 4.437 1.00 0.00 C ATOM 735 O VAL A 47 -1.636 -6.161 3.692 1.00 0.00 O ATOM 736 CB VAL A 47 -3.449 -8.168 5.140 1.00 0.00 C ATOM 737 CG1 VAL A 47 -3.130 -9.391 4.291 1.00 0.00 C ATOM 738 CG2 VAL A 47 -4.323 -8.556 6.325 1.00 0.00 C ATOM 0 H VAL A 47 -3.265 -5.775 6.120 1.00 0.00 H new ATOM 0 HA VAL A 47 -1.616 -8.189 6.249 1.00 0.00 H new ATOM 0 HB VAL A 47 -3.998 -7.460 4.520 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.058 -9.859 3.963 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.549 -9.088 3.420 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.554 -10.103 4.881 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.230 -9.042 5.965 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -3.776 -9.242 6.971 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -4.590 -7.662 6.888 1.00 0.00 H new ATOM 748 N CYS A 48 -0.177 -7.758 4.263 1.00 0.00 N ATOM 749 CA CYS A 48 0.757 -7.389 3.232 1.00 0.00 C ATOM 750 C CYS A 48 0.401 -8.105 1.949 1.00 0.00 C ATOM 751 O CYS A 48 0.669 -9.291 1.776 1.00 0.00 O ATOM 752 CB CYS A 48 2.182 -7.702 3.678 1.00 0.00 C ATOM 753 SG CYS A 48 2.612 -6.940 5.282 1.00 0.00 S ATOM 0 H CYS A 48 0.100 -8.564 4.823 1.00 0.00 H new ATOM 0 HA CYS A 48 0.700 -6.316 3.048 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.305 -8.783 3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.880 -7.352 2.917 1.00 0.00 H new ATOM 758 N ALA A 49 -0.252 -7.381 1.074 1.00 0.00 N ATOM 759 CA ALA A 49 -0.721 -7.924 -0.173 1.00 0.00 C ATOM 760 C ALA A 49 0.410 -8.025 -1.180 1.00 0.00 C ATOM 761 O ALA A 49 1.294 -7.171 -1.229 1.00 0.00 O ATOM 762 CB ALA A 49 -1.844 -7.059 -0.706 1.00 0.00 C ATOM 0 H ALA A 49 -0.473 -6.394 1.209 1.00 0.00 H new ATOM 0 HA ALA A 49 -1.098 -8.933 -0.003 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -2.201 -7.468 -1.651 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.662 -7.041 0.014 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -1.478 -6.045 -0.865 1.00 0.00 H new ATOM 768 N ASN A 50 0.377 -9.080 -1.973 1.00 0.00 N ATOM 769 CA ASN A 50 1.393 -9.313 -2.986 1.00 0.00 C ATOM 770 C ASN A 50 1.094 -8.467 -4.211 1.00 0.00 C ATOM 771 O ASN A 50 -0.031 -8.477 -4.708 1.00 0.00 O ATOM 772 CB ASN A 50 1.425 -10.789 -3.407 1.00 0.00 C ATOM 773 CG ASN A 50 1.767 -11.754 -2.292 1.00 0.00 C ATOM 774 OD1 ASN A 50 1.400 -11.430 -1.059 1.00 0.00 O flip ATOM 775 ND2 ASN A 50 2.368 -12.795 -2.541 1.00 0.00 N flip ATOM 0 H ASN A 50 -0.349 -9.796 -1.935 1.00 0.00 H new ATOM 0 HA ASN A 50 2.360 -9.043 -2.562 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.451 -11.058 -3.817 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.153 -10.909 -4.210 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.635 -13.013 -3.501 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.600 -13.442 -1.788 1.00 0.00 H new ATOM 782 N PRO A 51 2.088 -7.739 -4.730 1.00 0.00 N ATOM 783 CA PRO A 51 1.925 -6.923 -5.940 1.00 0.00 C ATOM 784 C PRO A 51 1.682 -7.782 -7.184 1.00 0.00 C ATOM 785 O PRO A 51 1.321 -7.278 -8.250 1.00 0.00 O ATOM 786 CB PRO A 51 3.260 -6.175 -6.061 1.00 0.00 C ATOM 787 CG PRO A 51 3.909 -6.308 -4.725 1.00 0.00 C ATOM 788 CD PRO A 51 3.440 -7.620 -4.171 1.00 0.00 C ATOM 0 HA PRO A 51 1.061 -6.262 -5.869 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.882 -6.606 -6.845 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.102 -5.128 -6.319 1.00 0.00 H new ATOM 0 HG2 PRO A 51 4.995 -6.287 -4.814 1.00 0.00 H new ATOM 0 HG3 PRO A 51 3.627 -5.484 -4.070 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.082 -8.444 -4.483 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.429 -7.619 -3.081 1.00 0.00 H new ATOM 796 N LYS A 52 1.876 -9.085 -7.019 1.00 0.00 N ATOM 797 CA LYS A 52 1.740 -10.052 -8.101 1.00 0.00 C ATOM 798 C LYS A 52 0.267 -10.305 -8.437 1.00 0.00 C ATOM 799 O LYS A 52 -0.077 -10.635 -9.568 1.00 0.00 O ATOM 800 CB LYS A 52 2.398 -11.374 -7.684 1.00 0.00 C ATOM 801 CG LYS A 52 3.908 -11.296 -7.465 1.00 0.00 C ATOM 802 CD LYS A 52 4.467 -12.637 -6.998 1.00 0.00 C ATOM 803 CE LYS A 52 5.993 -12.655 -6.964 1.00 0.00 C ATOM 804 NZ LYS A 52 6.563 -11.740 -5.939 1.00 0.00 N ATOM 0 H LYS A 52 2.134 -9.503 -6.125 1.00 0.00 H new ATOM 0 HA LYS A 52 2.230 -9.647 -8.987 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.929 -11.723 -6.764 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.194 -12.123 -8.450 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.398 -10.998 -8.392 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.132 -10.528 -6.725 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.082 -12.861 -6.003 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.112 -13.426 -7.662 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.334 -13.671 -6.766 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.376 -12.376 -7.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.589 -11.652 -6.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.120 -10.803 -6.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.379 -12.124 -4.990 1.00 0.00 H new ATOM 818 N GLN A 53 -0.591 -10.131 -7.445 1.00 0.00 N ATOM 819 CA GLN A 53 -1.984 -10.566 -7.525 1.00 0.00 C ATOM 820 C GLN A 53 -2.870 -9.528 -8.211 1.00 0.00 C ATOM 821 O GLN A 53 -2.736 -8.328 -7.969 1.00 0.00 O ATOM 822 CB GLN A 53 -2.489 -10.827 -6.111 1.00 0.00 C ATOM 823 CG GLN A 53 -1.380 -11.266 -5.180 1.00 0.00 C ATOM 824 CD GLN A 53 -1.831 -11.550 -3.772 1.00 0.00 C ATOM 825 OE1 GLN A 53 -1.852 -10.520 -2.951 1.00 0.00 O flip ATOM 826 NE2 GLN A 53 -2.188 -12.672 -3.432 1.00 0.00 N flip ATOM 0 H GLN A 53 -0.346 -9.685 -6.561 1.00 0.00 H new ATOM 0 HA GLN A 53 -2.031 -11.474 -8.126 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -2.952 -9.921 -5.720 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -3.263 -11.594 -6.139 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.913 -12.162 -5.587 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.614 -10.491 -5.155 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.156 -13.442 -4.100 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.518 -12.836 -2.481 1.00 0.00 H new ATOM 835 N THR A 54 -3.787 -9.996 -9.054 1.00 0.00 N ATOM 836 CA THR A 54 -4.705 -9.107 -9.757 1.00 0.00 C ATOM 837 C THR A 54 -5.814 -8.607 -8.849 1.00 0.00 C ATOM 838 O THR A 54 -6.308 -7.499 -9.034 1.00 0.00 O ATOM 839 CB THR A 54 -5.336 -9.788 -10.974 1.00 0.00 C ATOM 840 OG1 THR A 54 -5.571 -11.168 -10.676 1.00 0.00 O ATOM 841 CG2 THR A 54 -4.445 -9.633 -12.195 1.00 0.00 C ATOM 0 H THR A 54 -3.913 -10.986 -9.266 1.00 0.00 H new ATOM 0 HA THR A 54 -4.105 -8.260 -10.090 1.00 0.00 H new ATOM 0 HB THR A 54 -6.289 -9.311 -11.202 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.977 -11.606 -11.453 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.911 -10.124 -13.050 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.309 -8.574 -12.414 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.475 -10.090 -11.998 1.00 0.00 H new ATOM 849 N TRP A 55 -6.215 -9.415 -7.872 1.00 0.00 N ATOM 850 CA TRP A 55 -7.187 -8.953 -6.888 1.00 0.00 C ATOM 851 C TRP A 55 -6.613 -7.749 -6.155 1.00 0.00 C ATOM 852 O TRP A 55 -7.327 -6.812 -5.808 1.00 0.00 O ATOM 853 CB TRP A 55 -7.589 -10.070 -5.922 1.00 0.00 C ATOM 854 CG TRP A 55 -6.520 -10.453 -4.975 1.00 0.00 C ATOM 855 CD1 TRP A 55 -5.592 -11.402 -5.131 1.00 0.00 C ATOM 856 CD2 TRP A 55 -6.279 -9.875 -3.729 1.00 0.00 C ATOM 857 NE1 TRP A 55 -4.789 -11.464 -4.049 1.00 0.00 N ATOM 858 CE2 TRP A 55 -5.189 -10.526 -3.163 1.00 0.00 C ATOM 859 CE3 TRP A 55 -6.883 -8.876 -3.051 1.00 0.00 C ATOM 860 CZ2 TRP A 55 -4.692 -10.191 -1.926 1.00 0.00 C ATOM 861 CZ3 TRP A 55 -6.417 -8.537 -1.844 1.00 0.00 C ATOM 862 CH2 TRP A 55 -5.324 -9.179 -1.274 1.00 0.00 C ATOM 0 H TRP A 55 -5.890 -10.373 -7.741 1.00 0.00 H new ATOM 0 HA TRP A 55 -8.101 -8.654 -7.401 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -8.465 -9.751 -5.357 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.883 -10.947 -6.498 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -5.498 -12.032 -6.003 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -4.011 -12.111 -3.921 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.730 -8.358 -3.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.845 -10.704 -1.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.903 -7.743 -1.297 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.972 -8.870 -0.301 1.00 0.00 H new ATOM 873 N VAL A 56 -5.300 -7.773 -5.974 1.00 0.00 N ATOM 874 CA VAL A 56 -4.578 -6.652 -5.413 1.00 0.00 C ATOM 875 C VAL A 56 -4.585 -5.485 -6.382 1.00 0.00 C ATOM 876 O VAL A 56 -4.960 -4.375 -6.018 1.00 0.00 O ATOM 877 CB VAL A 56 -3.128 -7.045 -5.083 1.00 0.00 C ATOM 878 CG1 VAL A 56 -2.263 -5.826 -4.858 1.00 0.00 C ATOM 879 CG2 VAL A 56 -3.095 -7.924 -3.859 1.00 0.00 C ATOM 0 H VAL A 56 -4.711 -8.571 -6.213 1.00 0.00 H new ATOM 0 HA VAL A 56 -5.077 -6.355 -4.490 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.729 -7.593 -5.937 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.245 -6.140 -4.627 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.258 -5.212 -5.759 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.661 -5.246 -4.026 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.064 -8.196 -3.634 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.521 -7.385 -3.013 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.677 -8.827 -4.044 1.00 0.00 H new ATOM 889 N LYS A 57 -4.182 -5.756 -7.621 1.00 0.00 N ATOM 890 CA LYS A 57 -4.144 -4.735 -8.660 1.00 0.00 C ATOM 891 C LYS A 57 -5.502 -4.054 -8.796 1.00 0.00 C ATOM 892 O LYS A 57 -5.581 -2.841 -8.978 1.00 0.00 O ATOM 893 CB LYS A 57 -3.712 -5.342 -9.998 1.00 0.00 C ATOM 894 CG LYS A 57 -2.307 -5.924 -9.974 1.00 0.00 C ATOM 895 CD LYS A 57 -1.912 -6.497 -11.324 1.00 0.00 C ATOM 896 CE LYS A 57 -0.520 -7.109 -11.280 1.00 0.00 C ATOM 897 NZ LYS A 57 0.504 -6.131 -10.824 1.00 0.00 N ATOM 0 H LYS A 57 -3.876 -6.679 -7.929 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.410 -3.983 -8.371 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.417 -6.125 -10.277 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.766 -4.575 -10.770 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.597 -5.149 -9.686 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.250 -6.706 -9.216 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.635 -7.255 -11.625 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.942 -5.710 -12.078 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -0.523 -7.969 -10.611 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.254 -7.477 -12.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.347 -6.204 -11.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.116 -5.168 -10.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 0.765 -6.336 -9.838 1.00 0.00 H new ATOM 911 N TYR A 58 -6.567 -4.831 -8.668 1.00 0.00 N ATOM 912 CA TYR A 58 -7.906 -4.287 -8.706 1.00 0.00 C ATOM 913 C TYR A 58 -8.137 -3.330 -7.534 1.00 0.00 C ATOM 914 O TYR A 58 -8.553 -2.183 -7.731 1.00 0.00 O ATOM 915 CB TYR A 58 -8.938 -5.423 -8.688 1.00 0.00 C ATOM 916 CG TYR A 58 -10.303 -5.002 -8.189 1.00 0.00 C ATOM 917 CD1 TYR A 58 -11.106 -4.136 -8.921 1.00 0.00 C ATOM 918 CD2 TYR A 58 -10.777 -5.457 -6.963 1.00 0.00 C ATOM 919 CE1 TYR A 58 -12.342 -3.740 -8.451 1.00 0.00 C ATOM 920 CE2 TYR A 58 -12.009 -5.062 -6.483 1.00 0.00 C ATOM 921 CZ TYR A 58 -12.789 -4.203 -7.229 1.00 0.00 C ATOM 922 OH TYR A 58 -14.014 -3.800 -6.748 1.00 0.00 O ATOM 0 H TYR A 58 -6.524 -5.842 -8.537 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.024 -3.722 -9.631 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.039 -5.826 -9.696 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.565 -6.230 -8.058 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -10.757 -3.766 -9.874 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.170 -6.131 -6.377 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -12.956 -3.072 -9.036 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.361 -5.424 -5.528 1.00 0.00 H new ATOM 0 HH TYR A 58 -14.177 -4.218 -5.877 1.00 0.00 H new ATOM 932 N ILE A 59 -7.855 -3.805 -6.325 1.00 0.00 N ATOM 933 CA ILE A 59 -8.083 -3.014 -5.118 1.00 0.00 C ATOM 934 C ILE A 59 -7.211 -1.762 -5.103 1.00 0.00 C ATOM 935 O ILE A 59 -7.702 -0.668 -4.851 1.00 0.00 O ATOM 936 CB ILE A 59 -7.818 -3.829 -3.829 1.00 0.00 C ATOM 937 CG1 ILE A 59 -8.735 -5.048 -3.776 1.00 0.00 C ATOM 938 CG2 ILE A 59 -8.042 -2.964 -2.596 1.00 0.00 C ATOM 939 CD1 ILE A 59 -8.495 -5.944 -2.582 1.00 0.00 C ATOM 0 H ILE A 59 -7.468 -4.733 -6.154 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.134 -2.725 -5.137 1.00 0.00 H new ATOM 0 HB ILE A 59 -6.781 -4.163 -3.842 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -9.771 -4.710 -3.762 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.602 -5.631 -4.688 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -7.851 -3.553 -1.699 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.363 -2.111 -2.621 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.072 -2.608 -2.584 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -9.185 -6.787 -2.615 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -7.470 -6.313 -2.604 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -8.657 -5.379 -1.664 1.00 0.00 H new ATOM 951 N VAL A 60 -5.925 -1.920 -5.390 1.00 0.00 N ATOM 952 CA VAL A 60 -4.986 -0.800 -5.316 1.00 0.00 C ATOM 953 C VAL A 60 -5.316 0.299 -6.331 1.00 0.00 C ATOM 954 O VAL A 60 -5.167 1.486 -6.035 1.00 0.00 O ATOM 955 CB VAL A 60 -3.515 -1.261 -5.482 1.00 0.00 C ATOM 956 CG1 VAL A 60 -3.293 -1.962 -6.808 1.00 0.00 C ATOM 957 CG2 VAL A 60 -2.556 -0.088 -5.359 1.00 0.00 C ATOM 0 H VAL A 60 -5.507 -2.806 -5.675 1.00 0.00 H new ATOM 0 HA VAL A 60 -5.098 -0.379 -4.317 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.314 -1.970 -4.679 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.250 -2.270 -6.887 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -3.936 -2.840 -6.868 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.533 -1.281 -7.624 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.532 -0.441 -5.480 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.780 0.647 -6.132 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.668 0.372 -4.377 1.00 0.00 H new ATOM 967 N ARG A 61 -5.783 -0.079 -7.518 1.00 0.00 N ATOM 968 CA ARG A 61 -6.179 0.915 -8.513 1.00 0.00 C ATOM 969 C ARG A 61 -7.431 1.650 -8.056 1.00 0.00 C ATOM 970 O ARG A 61 -7.616 2.833 -8.356 1.00 0.00 O ATOM 971 CB ARG A 61 -6.415 0.273 -9.879 1.00 0.00 C ATOM 972 CG ARG A 61 -5.142 -0.223 -10.540 1.00 0.00 C ATOM 973 CD ARG A 61 -5.422 -0.808 -11.914 1.00 0.00 C ATOM 974 NE ARG A 61 -6.422 -1.875 -11.860 1.00 0.00 N ATOM 975 CZ ARG A 61 -6.264 -3.072 -12.415 1.00 0.00 C ATOM 976 NH1 ARG A 61 -5.121 -3.393 -13.011 1.00 0.00 N ATOM 977 NH2 ARG A 61 -7.251 -3.958 -12.352 1.00 0.00 N ATOM 0 H ARG A 61 -5.896 -1.049 -7.812 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.362 1.630 -8.614 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.106 -0.562 -9.765 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -6.897 0.998 -10.535 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -4.433 0.600 -10.631 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.674 -0.979 -9.910 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -5.769 -0.019 -12.581 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -4.497 -1.199 -12.337 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.294 -1.688 -11.366 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -4.357 -2.719 -13.045 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -5.008 -4.314 -13.435 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -8.123 -3.718 -11.880 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.137 -4.879 -12.776 1.00 0.00 H new ATOM 991 N LEU A 62 -8.276 0.943 -7.319 1.00 0.00 N ATOM 992 CA LEU A 62 -9.487 1.525 -6.763 1.00 0.00 C ATOM 993 C LEU A 62 -9.133 2.432 -5.587 1.00 0.00 C ATOM 994 O LEU A 62 -9.664 3.532 -5.450 1.00 0.00 O ATOM 995 CB LEU A 62 -10.433 0.410 -6.311 1.00 0.00 C ATOM 996 CG LEU A 62 -11.835 0.862 -5.896 1.00 0.00 C ATOM 997 CD1 LEU A 62 -12.599 1.398 -7.099 1.00 0.00 C ATOM 998 CD2 LEU A 62 -12.593 -0.286 -5.245 1.00 0.00 C ATOM 0 H LEU A 62 -8.142 -0.042 -7.092 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.986 2.122 -7.526 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -10.528 -0.312 -7.122 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -9.975 -0.112 -5.471 1.00 0.00 H new ATOM 0 HG LEU A 62 -11.739 1.666 -5.166 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -13.594 1.715 -6.786 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -12.063 2.248 -7.521 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -12.688 0.615 -7.852 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -13.588 0.053 -4.956 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -12.682 -1.111 -5.952 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -12.053 -0.623 -4.360 1.00 0.00 H new ATOM 1010 N LEU A 63 -8.204 1.959 -4.763 1.00 0.00 N ATOM 1011 CA LEU A 63 -7.749 2.685 -3.581 1.00 0.00 C ATOM 1012 C LEU A 63 -7.012 3.966 -3.946 1.00 0.00 C ATOM 1013 O LEU A 63 -7.029 4.942 -3.196 1.00 0.00 O ATOM 1014 CB LEU A 63 -6.851 1.785 -2.735 1.00 0.00 C ATOM 1015 CG LEU A 63 -7.526 1.161 -1.509 1.00 0.00 C ATOM 1016 CD1 LEU A 63 -7.838 2.223 -0.473 1.00 0.00 C ATOM 1017 CD2 LEU A 63 -8.795 0.423 -1.891 1.00 0.00 C ATOM 0 H LEU A 63 -7.744 1.059 -4.896 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.631 2.969 -3.007 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.468 0.984 -3.367 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.992 2.366 -2.401 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.828 0.441 -1.082 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -8.317 1.760 0.390 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.913 2.707 -0.158 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.508 2.966 -0.904 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.248 -0.007 -0.998 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -9.495 1.118 -2.354 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -8.555 -0.373 -2.596 1.00 0.00 H new ATOM 1029 N SER A 64 -6.376 3.967 -5.104 1.00 0.00 N ATOM 1030 CA SER A 64 -5.583 5.104 -5.534 1.00 0.00 C ATOM 1031 C SER A 64 -6.481 6.274 -5.950 1.00 0.00 C ATOM 1032 O SER A 64 -6.090 7.439 -5.836 1.00 0.00 O ATOM 1033 CB SER A 64 -4.675 4.691 -6.695 1.00 0.00 C ATOM 1034 OG SER A 64 -3.644 5.643 -6.913 1.00 0.00 O ATOM 0 H SER A 64 -6.394 3.190 -5.765 1.00 0.00 H new ATOM 0 HA SER A 64 -4.968 5.435 -4.697 1.00 0.00 H new ATOM 0 HB2 SER A 64 -4.234 3.717 -6.484 1.00 0.00 H new ATOM 0 HB3 SER A 64 -5.269 4.582 -7.602 1.00 0.00 H new ATOM 0 HG SER A 64 -3.081 5.350 -7.659 1.00 0.00 H new