USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 468 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 44 THR OG1 : rot 180:sc= -0.344 USER MOD Set 1.2: A 58 THR OG1 : rot -100:sc= -3.21! USER MOD Set 2.1: A 20 SER OG : rot 180:sc= 0.705 USER MOD Set 2.2: A 23 THR OG1 : rot -131:sc= 0.596 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -56:sc= 0.0744 USER MOD Single : A 6 SER OG : rot 39:sc= 0.258 USER MOD Single : A 9 HIS : no HD1:sc= -0.12 X(o=-0.12,f=0.0047) USER MOD Single : A 10 CYS SG : rot -122:sc= -1.86 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.101 F(o=-0.68,f=-0.1) USER MOD Single : A 19 SER OG : rot -57:sc= 0.182 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 151:sc= -1.56 (180deg=-2.11!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 170:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.081 22.881 0.929 1.00 0.00 N ATOM 2 CA GLY A 1 -13.191 21.810 -0.044 1.00 0.00 C ATOM 3 C GLY A 1 -12.206 20.687 0.215 1.00 0.00 C ATOM 4 O GLY A 1 -11.179 20.586 -0.456 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.775 23.623 0.708 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.267 22.506 1.881 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.122 23.283 0.896 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.205 21.411 -0.027 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.024 22.212 -1.043 1.00 0.00 H new ATOM 8 N SER A 2 -12.519 19.842 1.192 1.00 0.00 N ATOM 9 CA SER A 2 -11.651 18.724 1.543 1.00 0.00 C ATOM 10 C SER A 2 -11.807 17.581 0.545 1.00 0.00 C ATOM 11 O SER A 2 -12.915 17.272 0.107 1.00 0.00 O ATOM 12 CB SER A 2 -11.966 18.229 2.956 1.00 0.00 C ATOM 13 OG SER A 2 -13.271 17.681 3.024 1.00 0.00 O ATOM 0 H SER A 2 -13.367 19.910 1.755 1.00 0.00 H new ATOM 0 HA SER A 2 -10.619 19.074 1.510 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.236 17.476 3.252 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.877 19.054 3.662 1.00 0.00 H new ATOM 0 HG SER A 2 -13.448 17.370 3.936 1.00 0.00 H new ATOM 19 N SER A 3 -10.689 16.957 0.189 1.00 0.00 N ATOM 20 CA SER A 3 -10.700 15.851 -0.761 1.00 0.00 C ATOM 21 C SER A 3 -11.401 14.633 -0.168 1.00 0.00 C ATOM 22 O SER A 3 -11.225 14.312 1.007 1.00 0.00 O ATOM 23 CB SER A 3 -9.270 15.484 -1.165 1.00 0.00 C ATOM 24 OG SER A 3 -9.265 14.575 -2.253 1.00 0.00 O ATOM 0 H SER A 3 -9.764 17.199 0.544 1.00 0.00 H new ATOM 0 HA SER A 3 -11.250 16.170 -1.646 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.723 16.386 -1.438 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.751 15.042 -0.315 1.00 0.00 H new ATOM 0 HG SER A 3 -8.340 14.357 -2.493 1.00 0.00 H new ATOM 30 N GLY A 4 -12.198 13.958 -0.990 1.00 0.00 N ATOM 31 CA GLY A 4 -12.915 12.783 -0.530 1.00 0.00 C ATOM 32 C GLY A 4 -13.029 11.717 -1.602 1.00 0.00 C ATOM 33 O GLY A 4 -12.158 11.597 -2.464 1.00 0.00 O ATOM 0 H GLY A 4 -12.360 14.204 -1.967 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.405 12.367 0.339 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.913 13.075 -0.204 1.00 0.00 H new ATOM 37 N SER A 5 -14.106 10.939 -1.549 1.00 0.00 N ATOM 38 CA SER A 5 -14.329 9.874 -2.519 1.00 0.00 C ATOM 39 C SER A 5 -13.337 8.734 -2.312 1.00 0.00 C ATOM 40 O SER A 5 -12.787 8.192 -3.271 1.00 0.00 O ATOM 41 CB SER A 5 -14.206 10.419 -3.944 1.00 0.00 C ATOM 42 OG SER A 5 -14.793 9.534 -4.881 1.00 0.00 O ATOM 0 H SER A 5 -14.838 11.027 -0.844 1.00 0.00 H new ATOM 0 HA SER A 5 -15.337 9.487 -2.371 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.690 11.394 -4.007 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.155 10.569 -4.190 1.00 0.00 H new ATOM 0 HG SER A 5 -14.380 8.649 -4.798 1.00 0.00 H new ATOM 48 N SER A 6 -13.113 8.375 -1.052 1.00 0.00 N ATOM 49 CA SER A 6 -12.185 7.302 -0.716 1.00 0.00 C ATOM 50 C SER A 6 -12.853 5.938 -0.866 1.00 0.00 C ATOM 51 O SER A 6 -13.807 5.621 -0.157 1.00 0.00 O ATOM 52 CB SER A 6 -11.667 7.475 0.713 1.00 0.00 C ATOM 53 OG SER A 6 -12.739 7.613 1.630 1.00 0.00 O ATOM 0 H SER A 6 -13.562 8.812 -0.247 1.00 0.00 H new ATOM 0 HA SER A 6 -11.344 7.353 -1.408 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.057 6.615 0.989 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.023 8.353 0.766 1.00 0.00 H new ATOM 0 HG SER A 6 -13.470 7.013 1.372 1.00 0.00 H new ATOM 59 N GLY A 7 -12.344 5.135 -1.795 1.00 0.00 N ATOM 60 CA GLY A 7 -12.903 3.815 -2.022 1.00 0.00 C ATOM 61 C GLY A 7 -11.847 2.795 -2.397 1.00 0.00 C ATOM 62 O GLY A 7 -12.050 1.983 -3.299 1.00 0.00 O ATOM 0 H GLY A 7 -11.554 5.375 -2.395 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.421 3.483 -1.122 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.648 3.871 -2.816 1.00 0.00 H new ATOM 66 N GLY A 8 -10.712 2.837 -1.704 1.00 0.00 N ATOM 67 CA GLY A 8 -9.636 1.905 -1.986 1.00 0.00 C ATOM 68 C GLY A 8 -9.041 1.309 -0.726 1.00 0.00 C ATOM 69 O GLY A 8 -8.762 2.024 0.237 1.00 0.00 O ATOM 0 H GLY A 8 -10.519 3.500 -0.953 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -10.011 1.103 -2.622 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.854 2.417 -2.547 1.00 0.00 H new ATOM 73 N HIS A 9 -8.847 -0.007 -0.730 1.00 0.00 N ATOM 74 CA HIS A 9 -8.281 -0.699 0.423 1.00 0.00 C ATOM 75 C HIS A 9 -7.014 -1.454 0.035 1.00 0.00 C ATOM 76 O HIS A 9 -6.990 -2.177 -0.962 1.00 0.00 O ATOM 77 CB HIS A 9 -9.305 -1.669 1.014 1.00 0.00 C ATOM 78 CG HIS A 9 -10.202 -1.042 2.037 1.00 0.00 C ATOM 79 ND1 HIS A 9 -10.750 -1.745 3.090 1.00 0.00 N ATOM 80 CD2 HIS A 9 -10.645 0.231 2.165 1.00 0.00 C ATOM 81 CE1 HIS A 9 -11.492 -0.932 3.820 1.00 0.00 C ATOM 82 NE2 HIS A 9 -11.445 0.273 3.281 1.00 0.00 N ATOM 0 H HIS A 9 -9.073 -0.614 -1.518 1.00 0.00 H new ATOM 0 HA HIS A 9 -8.022 0.048 1.174 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -9.915 -2.076 0.208 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -8.778 -2.508 1.469 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -10.413 1.059 1.512 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -12.044 -1.206 4.707 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.925 1.100 3.636 1.00 0.00 H new ATOM 91 N CYS A 10 -5.962 -1.281 0.828 1.00 0.00 N ATOM 92 CA CYS A 10 -4.690 -1.945 0.566 1.00 0.00 C ATOM 93 C CYS A 10 -3.899 -2.133 1.857 1.00 0.00 C ATOM 94 O CYS A 10 -3.984 -1.316 2.774 1.00 0.00 O ATOM 95 CB CYS A 10 -3.866 -1.137 -0.438 1.00 0.00 C ATOM 96 SG CYS A 10 -2.952 0.240 0.296 1.00 0.00 S ATOM 0 H CYS A 10 -5.965 -0.687 1.657 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.901 -2.928 0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.161 -1.804 -0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.532 -0.748 -1.208 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.308 1.351 -0.277 1.00 0.00 H new ATOM 102 N VAL A 11 -3.131 -3.216 1.922 1.00 0.00 N ATOM 103 CA VAL A 11 -2.326 -3.512 3.101 1.00 0.00 C ATOM 104 C VAL A 11 -0.879 -3.805 2.718 1.00 0.00 C ATOM 105 O VAL A 11 -0.615 -4.564 1.786 1.00 0.00 O ATOM 106 CB VAL A 11 -2.893 -4.713 3.880 1.00 0.00 C ATOM 107 CG1 VAL A 11 -4.332 -4.450 4.294 1.00 0.00 C ATOM 108 CG2 VAL A 11 -2.792 -5.983 3.049 1.00 0.00 C ATOM 0 H VAL A 11 -3.049 -3.903 1.172 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.359 -2.628 3.738 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.300 -4.850 4.784 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.716 -5.310 4.843 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.372 -3.566 4.930 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.942 -4.286 3.406 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.197 -6.822 3.615 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.359 -5.860 2.126 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.747 -6.179 2.809 1.00 0.00 H new ATOM 118 N ALA A 12 0.054 -3.199 3.445 1.00 0.00 N ATOM 119 CA ALA A 12 1.474 -3.396 3.184 1.00 0.00 C ATOM 120 C ALA A 12 1.821 -4.880 3.132 1.00 0.00 C ATOM 121 O ALA A 12 1.461 -5.643 4.029 1.00 0.00 O ATOM 122 CB ALA A 12 2.308 -2.693 4.244 1.00 0.00 C ATOM 0 H ALA A 12 -0.149 -2.567 4.220 1.00 0.00 H new ATOM 0 HA ALA A 12 1.704 -2.962 2.211 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.367 -2.849 4.036 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.089 -1.625 4.231 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.067 -3.100 5.226 1.00 0.00 H new ATOM 128 N ILE A 13 2.522 -5.283 2.078 1.00 0.00 N ATOM 129 CA ILE A 13 2.917 -6.676 1.911 1.00 0.00 C ATOM 130 C ILE A 13 4.234 -6.963 2.624 1.00 0.00 C ATOM 131 O ILE A 13 4.381 -7.988 3.291 1.00 0.00 O ATOM 132 CB ILE A 13 3.062 -7.046 0.422 1.00 0.00 C ATOM 133 CG1 ILE A 13 1.850 -6.548 -0.369 1.00 0.00 C ATOM 134 CG2 ILE A 13 3.223 -8.550 0.264 1.00 0.00 C ATOM 135 CD1 ILE A 13 1.947 -6.818 -1.854 1.00 0.00 C ATOM 0 H ILE A 13 2.828 -4.665 1.327 1.00 0.00 H new ATOM 0 HA ILE A 13 2.127 -7.283 2.353 1.00 0.00 H new ATOM 0 HB ILE A 13 3.955 -6.561 0.027 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.951 -7.025 0.021 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.737 -5.476 -0.209 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.324 -8.796 -0.793 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.113 -8.879 0.800 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.347 -9.055 0.672 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.055 -6.439 -2.352 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.828 -6.319 -2.258 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.029 -7.892 -2.024 1.00 0.00 H new ATOM 147 N TYR A 14 5.189 -6.050 2.481 1.00 0.00 N ATOM 148 CA TYR A 14 6.495 -6.205 3.111 1.00 0.00 C ATOM 149 C TYR A 14 6.913 -4.920 3.820 1.00 0.00 C ATOM 150 O TYR A 14 6.497 -3.825 3.441 1.00 0.00 O ATOM 151 CB TYR A 14 7.545 -6.591 2.068 1.00 0.00 C ATOM 152 CG TYR A 14 7.057 -7.614 1.067 1.00 0.00 C ATOM 153 CD1 TYR A 14 6.919 -8.950 1.421 1.00 0.00 C ATOM 154 CD2 TYR A 14 6.734 -7.243 -0.233 1.00 0.00 C ATOM 155 CE1 TYR A 14 6.474 -9.888 0.509 1.00 0.00 C ATOM 156 CE2 TYR A 14 6.288 -8.174 -1.151 1.00 0.00 C ATOM 157 CZ TYR A 14 6.160 -9.495 -0.775 1.00 0.00 C ATOM 158 OH TYR A 14 5.715 -10.426 -1.686 1.00 0.00 O ATOM 0 H TYR A 14 5.083 -5.195 1.935 1.00 0.00 H new ATOM 0 HA TYR A 14 6.421 -7.000 3.853 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.861 -5.695 1.534 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.424 -6.985 2.578 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.164 -9.261 2.426 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.833 -6.210 -0.530 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.373 -10.923 0.800 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.041 -7.869 -2.157 1.00 0.00 H new ATOM 0 HH TYR A 14 5.537 -9.986 -2.543 1.00 0.00 H new ATOM 168 N HIS A 15 7.740 -5.064 4.851 1.00 0.00 N ATOM 169 CA HIS A 15 8.217 -3.915 5.613 1.00 0.00 C ATOM 170 C HIS A 15 8.947 -2.928 4.708 1.00 0.00 C ATOM 171 O HIS A 15 10.055 -3.197 4.243 1.00 0.00 O ATOM 172 CB HIS A 15 9.144 -4.373 6.740 1.00 0.00 C ATOM 173 CG HIS A 15 10.125 -3.327 7.171 1.00 0.00 C ATOM 174 ND1 HIS A 15 11.387 -3.072 6.754 1.00 0.00 N flip ATOM 175 CD2 HIS A 15 9.849 -2.394 8.147 1.00 0.00 C flip ATOM 176 CE1 HIS A 15 11.846 -1.999 7.478 1.00 0.00 C flip ATOM 177 NE2 HIS A 15 10.898 -1.608 8.311 1.00 0.00 N flip ATOM 0 H HIS A 15 8.093 -5.963 5.178 1.00 0.00 H new ATOM 0 HA HIS A 15 7.352 -3.413 6.046 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.540 -4.669 7.598 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.689 -5.258 6.413 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.920 -2.317 8.693 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.823 -1.548 7.382 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.965 -0.831 8.969 1.00 0.00 H new ATOM 186 N PHE A 16 8.319 -1.783 4.461 1.00 0.00 N ATOM 187 CA PHE A 16 8.908 -0.756 3.610 1.00 0.00 C ATOM 188 C PHE A 16 9.425 0.412 4.445 1.00 0.00 C ATOM 189 O PHE A 16 8.755 0.871 5.369 1.00 0.00 O ATOM 190 CB PHE A 16 7.880 -0.254 2.593 1.00 0.00 C ATOM 191 CG PHE A 16 8.397 0.845 1.710 1.00 0.00 C ATOM 192 CD1 PHE A 16 9.152 0.552 0.587 1.00 0.00 C ATOM 193 CD2 PHE A 16 8.127 2.172 2.004 1.00 0.00 C ATOM 194 CE1 PHE A 16 9.629 1.561 -0.228 1.00 0.00 C ATOM 195 CE2 PHE A 16 8.601 3.186 1.193 1.00 0.00 C ATOM 196 CZ PHE A 16 9.354 2.880 0.076 1.00 0.00 C ATOM 0 H PHE A 16 7.402 -1.543 4.838 1.00 0.00 H new ATOM 0 HA PHE A 16 9.749 -1.200 3.078 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.559 -1.089 1.970 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.999 0.103 3.126 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.371 -0.478 0.345 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.540 2.417 2.877 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.216 1.319 -1.101 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.383 4.216 1.432 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.727 3.671 -0.558 1.00 0.00 H new ATOM 206 N GLU A 17 10.621 0.886 4.112 1.00 0.00 N ATOM 207 CA GLU A 17 11.229 1.999 4.832 1.00 0.00 C ATOM 208 C GLU A 17 11.283 3.248 3.958 1.00 0.00 C ATOM 209 O GLU A 17 12.189 3.408 3.140 1.00 0.00 O ATOM 210 CB GLU A 17 12.639 1.626 5.297 1.00 0.00 C ATOM 211 CG GLU A 17 13.078 2.356 6.554 1.00 0.00 C ATOM 212 CD GLU A 17 12.452 1.783 7.811 1.00 0.00 C ATOM 213 OE1 GLU A 17 11.243 1.471 7.781 1.00 0.00 O ATOM 214 OE2 GLU A 17 13.171 1.647 8.823 1.00 0.00 O ATOM 0 H GLU A 17 11.188 0.517 3.349 1.00 0.00 H new ATOM 0 HA GLU A 17 10.612 2.214 5.704 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.681 0.552 5.478 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.346 1.842 4.496 1.00 0.00 H new ATOM 0 HG2 GLU A 17 14.164 2.306 6.638 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.813 3.410 6.469 1.00 0.00 H new ATOM 221 N GLY A 18 10.306 4.132 4.136 1.00 0.00 N ATOM 222 CA GLY A 18 10.260 5.355 3.357 1.00 0.00 C ATOM 223 C GLY A 18 11.111 6.456 3.956 1.00 0.00 C ATOM 224 O GLY A 18 10.588 7.443 4.473 1.00 0.00 O ATOM 0 H GLY A 18 9.545 4.023 4.806 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.600 5.149 2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.228 5.697 3.284 1.00 0.00 H new ATOM 228 N SER A 19 12.428 6.288 3.888 1.00 0.00 N ATOM 229 CA SER A 19 13.354 7.273 4.434 1.00 0.00 C ATOM 230 C SER A 19 14.203 7.892 3.327 1.00 0.00 C ATOM 231 O SER A 19 15.403 8.108 3.497 1.00 0.00 O ATOM 232 CB SER A 19 14.259 6.628 5.485 1.00 0.00 C ATOM 233 OG SER A 19 14.934 7.611 6.250 1.00 0.00 O ATOM 0 H SER A 19 12.878 5.479 3.460 1.00 0.00 H new ATOM 0 HA SER A 19 12.769 8.063 4.905 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.663 5.996 6.144 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.987 5.981 4.995 1.00 0.00 H new ATOM 0 HG SER A 19 15.455 8.189 5.654 1.00 0.00 H new ATOM 239 N SER A 20 13.571 8.173 2.192 1.00 0.00 N ATOM 240 CA SER A 20 14.267 8.763 1.055 1.00 0.00 C ATOM 241 C SER A 20 13.881 10.229 0.882 1.00 0.00 C ATOM 242 O SER A 20 14.706 11.124 1.063 1.00 0.00 O ATOM 243 CB SER A 20 13.949 7.986 -0.224 1.00 0.00 C ATOM 244 OG SER A 20 12.563 7.706 -0.319 1.00 0.00 O ATOM 0 H SER A 20 12.578 8.001 2.035 1.00 0.00 H new ATOM 0 HA SER A 20 15.338 8.708 1.248 1.00 0.00 H new ATOM 0 HB2 SER A 20 14.267 8.563 -1.092 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.513 7.054 -0.237 1.00 0.00 H new ATOM 0 HG SER A 20 12.385 7.210 -1.145 1.00 0.00 H new ATOM 250 N GLU A 21 12.621 10.465 0.531 1.00 0.00 N ATOM 251 CA GLU A 21 12.125 11.822 0.333 1.00 0.00 C ATOM 252 C GLU A 21 10.618 11.822 0.098 1.00 0.00 C ATOM 253 O GLU A 21 10.146 11.450 -0.976 1.00 0.00 O ATOM 254 CB GLU A 21 12.837 12.481 -0.851 1.00 0.00 C ATOM 255 CG GLU A 21 12.653 13.988 -0.909 1.00 0.00 C ATOM 256 CD GLU A 21 13.022 14.569 -2.260 1.00 0.00 C ATOM 257 OE1 GLU A 21 14.204 14.460 -2.650 1.00 0.00 O ATOM 258 OE2 GLU A 21 12.130 15.132 -2.929 1.00 0.00 O ATOM 0 H GLU A 21 11.925 9.735 0.378 1.00 0.00 H new ATOM 0 HA GLU A 21 12.334 12.393 1.238 1.00 0.00 H new ATOM 0 HB2 GLU A 21 13.902 12.255 -0.795 1.00 0.00 H new ATOM 0 HB3 GLU A 21 12.466 12.042 -1.777 1.00 0.00 H new ATOM 0 HG2 GLU A 21 11.615 14.232 -0.684 1.00 0.00 H new ATOM 0 HG3 GLU A 21 13.265 14.455 -0.137 1.00 0.00 H new ATOM 265 N GLY A 22 9.866 12.242 1.112 1.00 0.00 N ATOM 266 CA GLY A 22 8.420 12.281 0.997 1.00 0.00 C ATOM 267 C GLY A 22 7.783 10.926 1.231 1.00 0.00 C ATOM 268 O GLY A 22 6.711 10.831 1.830 1.00 0.00 O ATOM 0 H GLY A 22 10.233 12.556 2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.021 12.996 1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.147 12.641 0.005 1.00 0.00 H new ATOM 272 N THR A 23 8.441 9.874 0.756 1.00 0.00 N ATOM 273 CA THR A 23 7.931 8.518 0.914 1.00 0.00 C ATOM 274 C THR A 23 7.512 8.253 2.356 1.00 0.00 C ATOM 275 O THR A 23 7.760 9.069 3.244 1.00 0.00 O ATOM 276 CB THR A 23 8.980 7.470 0.496 1.00 0.00 C ATOM 277 OG1 THR A 23 10.149 7.594 1.313 1.00 0.00 O ATOM 278 CG2 THR A 23 9.359 7.639 -0.968 1.00 0.00 C ATOM 0 H THR A 23 9.329 9.935 0.258 1.00 0.00 H new ATOM 0 HA THR A 23 7.061 8.430 0.263 1.00 0.00 H new ATOM 0 HB THR A 23 8.546 6.479 0.631 1.00 0.00 H new ATOM 0 HG1 THR A 23 10.946 7.612 0.743 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.101 6.888 -1.241 1.00 0.00 H new ATOM 0 HG22 THR A 23 8.472 7.516 -1.590 1.00 0.00 H new ATOM 0 HG23 THR A 23 9.776 8.634 -1.123 1.00 0.00 H new ATOM 286 N ILE A 24 6.878 7.107 2.581 1.00 0.00 N ATOM 287 CA ILE A 24 6.427 6.735 3.917 1.00 0.00 C ATOM 288 C ILE A 24 6.745 5.274 4.217 1.00 0.00 C ATOM 289 O ILE A 24 6.804 4.442 3.311 1.00 0.00 O ATOM 290 CB ILE A 24 4.913 6.963 4.083 1.00 0.00 C ATOM 291 CG1 ILE A 24 4.431 6.383 5.415 1.00 0.00 C ATOM 292 CG2 ILE A 24 4.152 6.342 2.922 1.00 0.00 C ATOM 293 CD1 ILE A 24 3.138 6.994 5.907 1.00 0.00 C ATOM 0 H ILE A 24 6.665 6.421 1.857 1.00 0.00 H new ATOM 0 HA ILE A 24 6.962 7.373 4.620 1.00 0.00 H new ATOM 0 HB ILE A 24 4.721 8.036 4.084 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.297 5.307 5.306 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.204 6.533 6.168 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.084 6.512 3.055 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.479 6.798 1.987 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.348 5.270 2.891 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.857 6.536 6.855 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.273 8.066 6.048 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.351 6.821 5.173 1.00 0.00 H new ATOM 305 N SER A 25 6.946 4.968 5.494 1.00 0.00 N ATOM 306 CA SER A 25 7.260 3.607 5.914 1.00 0.00 C ATOM 307 C SER A 25 6.029 2.921 6.497 1.00 0.00 C ATOM 308 O SER A 25 5.226 3.545 7.190 1.00 0.00 O ATOM 309 CB SER A 25 8.389 3.618 6.948 1.00 0.00 C ATOM 310 OG SER A 25 7.912 4.021 8.220 1.00 0.00 O ATOM 0 H SER A 25 6.897 5.644 6.256 1.00 0.00 H new ATOM 0 HA SER A 25 7.585 3.048 5.037 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.830 2.624 7.020 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.179 4.294 6.621 1.00 0.00 H new ATOM 0 HG SER A 25 8.652 4.018 8.863 1.00 0.00 H new ATOM 316 N MET A 26 5.887 1.631 6.209 1.00 0.00 N ATOM 317 CA MET A 26 4.754 0.858 6.705 1.00 0.00 C ATOM 318 C MET A 26 5.223 -0.443 7.348 1.00 0.00 C ATOM 319 O MET A 26 6.410 -0.764 7.325 1.00 0.00 O ATOM 320 CB MET A 26 3.778 0.555 5.566 1.00 0.00 C ATOM 321 CG MET A 26 4.464 0.171 4.265 1.00 0.00 C ATOM 322 SD MET A 26 3.469 0.564 2.813 1.00 0.00 S ATOM 323 CE MET A 26 4.355 -0.335 1.542 1.00 0.00 C ATOM 0 H MET A 26 6.542 1.099 5.635 1.00 0.00 H new ATOM 0 HA MET A 26 4.244 1.453 7.462 1.00 0.00 H new ATOM 0 HB2 MET A 26 3.116 -0.255 5.871 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.152 1.430 5.393 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.420 0.689 4.196 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.680 -0.897 4.274 1.00 0.00 H new ATOM 0 HE1 MET A 26 3.661 -0.632 0.756 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.131 0.303 1.119 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.813 -1.224 1.977 1.00 0.00 H new ATOM 333 N ALA A 27 4.283 -1.187 7.922 1.00 0.00 N ATOM 334 CA ALA A 27 4.600 -2.453 8.569 1.00 0.00 C ATOM 335 C ALA A 27 3.971 -3.625 7.823 1.00 0.00 C ATOM 336 O ALA A 27 2.873 -3.508 7.279 1.00 0.00 O ATOM 337 CB ALA A 27 4.134 -2.437 10.018 1.00 0.00 C ATOM 0 H ALA A 27 3.295 -0.934 7.952 1.00 0.00 H new ATOM 0 HA ALA A 27 5.682 -2.581 8.548 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.377 -3.389 10.489 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.635 -1.629 10.552 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.056 -2.281 10.052 1.00 0.00 H new ATOM 343 N GLU A 28 4.675 -4.752 7.799 1.00 0.00 N ATOM 344 CA GLU A 28 4.185 -5.944 7.117 1.00 0.00 C ATOM 345 C GLU A 28 2.771 -6.290 7.574 1.00 0.00 C ATOM 346 O GLU A 28 2.552 -6.660 8.727 1.00 0.00 O ATOM 347 CB GLU A 28 5.120 -7.128 7.376 1.00 0.00 C ATOM 348 CG GLU A 28 5.000 -8.235 6.342 1.00 0.00 C ATOM 349 CD GLU A 28 6.038 -9.324 6.530 1.00 0.00 C ATOM 350 OE1 GLU A 28 6.483 -9.526 7.680 1.00 0.00 O ATOM 351 OE2 GLU A 28 6.407 -9.972 5.529 1.00 0.00 O ATOM 0 H GLU A 28 5.586 -4.865 8.244 1.00 0.00 H new ATOM 0 HA GLU A 28 4.162 -5.735 6.047 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.149 -6.770 7.395 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.907 -7.539 8.363 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.004 -8.674 6.399 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.103 -7.808 5.344 1.00 0.00 H new ATOM 358 N GLY A 29 1.812 -6.165 6.661 1.00 0.00 N ATOM 359 CA GLY A 29 0.431 -6.467 6.989 1.00 0.00 C ATOM 360 C GLY A 29 -0.263 -5.317 7.691 1.00 0.00 C ATOM 361 O GLY A 29 -1.180 -5.529 8.483 1.00 0.00 O ATOM 0 H GLY A 29 1.967 -5.860 5.700 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.111 -6.711 6.075 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.397 -7.351 7.626 1.00 0.00 H new ATOM 365 N GLU A 30 0.177 -4.097 7.400 1.00 0.00 N ATOM 366 CA GLU A 30 -0.408 -2.909 8.012 1.00 0.00 C ATOM 367 C GLU A 30 -1.522 -2.339 7.138 1.00 0.00 C ATOM 368 O GLU A 30 -1.411 -2.310 5.913 1.00 0.00 O ATOM 369 CB GLU A 30 0.668 -1.846 8.244 1.00 0.00 C ATOM 370 CG GLU A 30 0.165 -0.625 8.995 1.00 0.00 C ATOM 371 CD GLU A 30 -0.487 -0.980 10.317 1.00 0.00 C ATOM 372 OE1 GLU A 30 -0.011 -1.929 10.976 1.00 0.00 O ATOM 373 OE2 GLU A 30 -1.472 -0.311 10.693 1.00 0.00 O ATOM 0 H GLU A 30 0.935 -3.905 6.745 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.836 -3.199 8.972 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.492 -2.291 8.801 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.069 -1.530 7.281 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.998 0.054 9.176 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.552 -0.090 8.372 1.00 0.00 H new ATOM 380 N ASP A 31 -2.595 -1.888 7.778 1.00 0.00 N ATOM 381 CA ASP A 31 -3.729 -1.318 7.061 1.00 0.00 C ATOM 382 C ASP A 31 -3.422 0.103 6.599 1.00 0.00 C ATOM 383 O ASP A 31 -2.842 0.897 7.341 1.00 0.00 O ATOM 384 CB ASP A 31 -4.975 -1.320 7.949 1.00 0.00 C ATOM 385 CG ASP A 31 -4.975 -0.180 8.949 1.00 0.00 C ATOM 386 OD1 ASP A 31 -3.883 0.186 9.430 1.00 0.00 O ATOM 387 OD2 ASP A 31 -6.068 0.344 9.250 1.00 0.00 O ATOM 0 H ASP A 31 -2.703 -1.906 8.792 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.917 -1.934 6.182 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -5.864 -1.250 7.323 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.035 -2.268 8.483 1.00 0.00 H new ATOM 392 N LEU A 32 -3.813 0.417 5.369 1.00 0.00 N ATOM 393 CA LEU A 32 -3.579 1.742 4.806 1.00 0.00 C ATOM 394 C LEU A 32 -4.818 2.251 4.077 1.00 0.00 C ATOM 395 O LEU A 32 -5.686 1.470 3.686 1.00 0.00 O ATOM 396 CB LEU A 32 -2.388 1.707 3.847 1.00 0.00 C ATOM 397 CG LEU A 32 -1.062 1.231 4.440 1.00 0.00 C ATOM 398 CD1 LEU A 32 -0.087 0.854 3.336 1.00 0.00 C ATOM 399 CD2 LEU A 32 -0.463 2.305 5.338 1.00 0.00 C ATOM 0 H LEU A 32 -4.294 -0.228 4.742 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.357 2.424 5.627 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.641 1.058 3.008 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.243 2.709 3.443 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.255 0.345 5.045 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.851 0.518 3.778 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.512 0.052 2.733 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.100 1.722 2.704 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.481 1.949 5.751 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.286 3.209 4.755 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.155 2.527 6.151 1.00 0.00 H new ATOM 411 N SER A 33 -4.894 3.566 3.897 1.00 0.00 N ATOM 412 CA SER A 33 -6.028 4.180 3.216 1.00 0.00 C ATOM 413 C SER A 33 -5.629 4.668 1.827 1.00 0.00 C ATOM 414 O SER A 33 -4.943 5.681 1.685 1.00 0.00 O ATOM 415 CB SER A 33 -6.574 5.347 4.041 1.00 0.00 C ATOM 416 OG SER A 33 -7.944 5.573 3.761 1.00 0.00 O ATOM 0 H SER A 33 -4.184 4.226 4.213 1.00 0.00 H new ATOM 0 HA SER A 33 -6.807 3.425 3.107 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.447 5.137 5.103 1.00 0.00 H new ATOM 0 HB3 SER A 33 -6.002 6.249 3.824 1.00 0.00 H new ATOM 0 HG SER A 33 -8.269 6.323 4.302 1.00 0.00 H new ATOM 422 N LEU A 34 -6.063 3.940 0.804 1.00 0.00 N ATOM 423 CA LEU A 34 -5.752 4.296 -0.576 1.00 0.00 C ATOM 424 C LEU A 34 -6.072 5.763 -0.844 1.00 0.00 C ATOM 425 O LEU A 34 -7.146 6.250 -0.490 1.00 0.00 O ATOM 426 CB LEU A 34 -6.536 3.407 -1.542 1.00 0.00 C ATOM 427 CG LEU A 34 -5.892 3.170 -2.909 1.00 0.00 C ATOM 428 CD1 LEU A 34 -5.773 4.477 -3.677 1.00 0.00 C ATOM 429 CD2 LEU A 34 -4.526 2.518 -2.749 1.00 0.00 C ATOM 0 H LEU A 34 -6.632 3.099 0.904 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.685 4.140 -0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.696 2.440 -1.066 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.519 3.852 -1.698 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.531 2.495 -3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.313 4.288 -4.647 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.765 4.905 -3.823 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.156 5.176 -3.112 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.082 2.357 -3.732 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.879 3.169 -2.161 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.637 1.561 -2.240 1.00 0.00 H new ATOM 441 N MET A 35 -5.134 6.463 -1.474 1.00 0.00 N ATOM 442 CA MET A 35 -5.317 7.874 -1.793 1.00 0.00 C ATOM 443 C MET A 35 -5.282 8.099 -3.301 1.00 0.00 C ATOM 444 O MET A 35 -6.274 8.515 -3.898 1.00 0.00 O ATOM 445 CB MET A 35 -4.237 8.717 -1.114 1.00 0.00 C ATOM 446 CG MET A 35 -4.300 8.678 0.405 1.00 0.00 C ATOM 447 SD MET A 35 -3.589 10.149 1.168 1.00 0.00 S ATOM 448 CE MET A 35 -5.071 11.070 1.572 1.00 0.00 C ATOM 0 H MET A 35 -4.239 6.076 -1.774 1.00 0.00 H new ATOM 0 HA MET A 35 -6.294 8.181 -1.420 1.00 0.00 H new ATOM 0 HB2 MET A 35 -3.257 8.366 -1.438 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.332 9.751 -1.447 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.339 8.577 0.719 1.00 0.00 H new ATOM 0 HG3 MET A 35 -3.771 7.795 0.764 1.00 0.00 H new ATOM 0 HE1 MET A 35 -4.796 12.009 2.052 1.00 0.00 H new ATOM 0 HE2 MET A 35 -5.630 11.279 0.660 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.690 10.483 2.250 1.00 0.00 H new ATOM 458 N GLU A 36 -4.133 7.822 -3.909 1.00 0.00 N ATOM 459 CA GLU A 36 -3.969 7.997 -5.348 1.00 0.00 C ATOM 460 C GLU A 36 -3.524 6.695 -6.007 1.00 0.00 C ATOM 461 O GLU A 36 -2.579 6.050 -5.553 1.00 0.00 O ATOM 462 CB GLU A 36 -2.952 9.102 -5.638 1.00 0.00 C ATOM 463 CG GLU A 36 -3.571 10.486 -5.746 1.00 0.00 C ATOM 464 CD GLU A 36 -4.018 10.817 -7.156 1.00 0.00 C ATOM 465 OE1 GLU A 36 -3.154 10.871 -8.056 1.00 0.00 O ATOM 466 OE2 GLU A 36 -5.233 11.021 -7.360 1.00 0.00 O ATOM 0 H GLU A 36 -3.303 7.476 -3.428 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.934 8.284 -5.765 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.201 9.110 -4.848 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.433 8.872 -6.568 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -4.426 10.551 -5.073 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.847 11.230 -5.414 1.00 0.00 H new ATOM 473 N GLU A 37 -4.212 6.315 -7.079 1.00 0.00 N ATOM 474 CA GLU A 37 -3.888 5.089 -7.799 1.00 0.00 C ATOM 475 C GLU A 37 -2.598 5.252 -8.598 1.00 0.00 C ATOM 476 O GLU A 37 -2.157 6.371 -8.864 1.00 0.00 O ATOM 477 CB GLU A 37 -5.035 4.702 -8.735 1.00 0.00 C ATOM 478 CG GLU A 37 -6.394 5.192 -8.265 1.00 0.00 C ATOM 479 CD GLU A 37 -7.541 4.462 -8.937 1.00 0.00 C ATOM 480 OE1 GLU A 37 -7.477 3.219 -9.035 1.00 0.00 O ATOM 481 OE2 GLU A 37 -8.504 5.135 -9.363 1.00 0.00 O ATOM 0 H GLU A 37 -4.997 6.838 -7.468 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.743 4.295 -7.066 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.835 5.106 -9.727 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.063 3.617 -8.833 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -6.469 5.063 -7.185 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.480 6.260 -8.466 1.00 0.00 H new ATOM 488 N ASP A 38 -1.998 4.130 -8.978 1.00 0.00 N ATOM 489 CA ASP A 38 -0.759 4.147 -9.747 1.00 0.00 C ATOM 490 C ASP A 38 -1.021 3.791 -11.207 1.00 0.00 C ATOM 491 O ASP A 38 -1.474 2.689 -11.518 1.00 0.00 O ATOM 492 CB ASP A 38 0.254 3.172 -9.146 1.00 0.00 C ATOM 493 CG ASP A 38 0.155 1.787 -9.754 1.00 0.00 C ATOM 494 OD1 ASP A 38 -0.752 1.026 -9.356 1.00 0.00 O ATOM 495 OD2 ASP A 38 0.985 1.463 -10.629 1.00 0.00 O ATOM 0 H ASP A 38 -2.350 3.196 -8.766 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.349 5.156 -9.705 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.261 3.561 -9.296 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.095 3.105 -8.070 1.00 0.00 H new ATOM 500 N LYS A 39 -0.735 4.732 -12.101 1.00 0.00 N ATOM 501 CA LYS A 39 -0.939 4.519 -13.529 1.00 0.00 C ATOM 502 C LYS A 39 0.393 4.328 -14.246 1.00 0.00 C ATOM 503 O LYS A 39 1.083 5.296 -14.564 1.00 0.00 O ATOM 504 CB LYS A 39 -1.694 5.703 -14.139 1.00 0.00 C ATOM 505 CG LYS A 39 -3.161 5.754 -13.751 1.00 0.00 C ATOM 506 CD LYS A 39 -3.960 4.663 -14.446 1.00 0.00 C ATOM 507 CE LYS A 39 -4.441 5.112 -15.817 1.00 0.00 C ATOM 508 NZ LYS A 39 -5.271 4.070 -16.482 1.00 0.00 N ATOM 0 H LYS A 39 -0.361 5.650 -11.861 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.532 3.613 -13.655 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.212 6.630 -13.827 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.616 5.652 -15.225 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.257 5.644 -12.671 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.573 6.729 -14.010 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.344 3.770 -14.550 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.817 4.390 -13.830 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.022 6.029 -15.716 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.581 5.347 -16.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.579 4.414 -17.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.709 3.203 -16.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.105 3.864 -15.896 1.00 0.00 H new ATOM 522 N GLY A 40 0.749 3.072 -14.499 1.00 0.00 N ATOM 523 CA GLY A 40 1.997 2.777 -15.179 1.00 0.00 C ATOM 524 C GLY A 40 3.194 3.396 -14.486 1.00 0.00 C ATOM 525 O GLY A 40 4.271 3.507 -15.073 1.00 0.00 O ATOM 0 H GLY A 40 0.196 2.254 -14.245 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.131 1.697 -15.234 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.944 3.144 -16.204 1.00 0.00 H new ATOM 529 N ASP A 41 3.008 3.801 -13.235 1.00 0.00 N ATOM 530 CA ASP A 41 4.082 4.413 -12.461 1.00 0.00 C ATOM 531 C ASP A 41 4.596 3.454 -11.392 1.00 0.00 C ATOM 532 O ASP A 41 5.802 3.335 -11.179 1.00 0.00 O ATOM 533 CB ASP A 41 3.596 5.709 -11.810 1.00 0.00 C ATOM 534 CG ASP A 41 4.712 6.718 -11.626 1.00 0.00 C ATOM 535 OD1 ASP A 41 5.871 6.293 -11.443 1.00 0.00 O ATOM 536 OD2 ASP A 41 4.426 7.934 -11.663 1.00 0.00 O ATOM 0 H ASP A 41 2.123 3.717 -12.735 1.00 0.00 H new ATOM 0 HA ASP A 41 4.902 4.643 -13.142 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.810 6.149 -12.425 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.153 5.481 -10.841 1.00 0.00 H new ATOM 541 N GLY A 42 3.672 2.772 -10.722 1.00 0.00 N ATOM 542 CA GLY A 42 4.051 1.834 -9.682 1.00 0.00 C ATOM 543 C GLY A 42 4.070 2.469 -8.306 1.00 0.00 C ATOM 544 O GLY A 42 4.612 1.899 -7.359 1.00 0.00 O ATOM 0 H GLY A 42 2.668 2.853 -10.881 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.354 0.996 -9.682 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.038 1.428 -9.905 1.00 0.00 H new ATOM 548 N TRP A 43 3.479 3.653 -8.195 1.00 0.00 N ATOM 549 CA TRP A 43 3.432 4.367 -6.924 1.00 0.00 C ATOM 550 C TRP A 43 1.991 4.653 -6.514 1.00 0.00 C ATOM 551 O TRP A 43 1.226 5.254 -7.269 1.00 0.00 O ATOM 552 CB TRP A 43 4.216 5.677 -7.023 1.00 0.00 C ATOM 553 CG TRP A 43 5.695 5.475 -7.158 1.00 0.00 C ATOM 554 CD1 TRP A 43 6.441 5.620 -8.292 1.00 0.00 C ATOM 555 CD2 TRP A 43 6.605 5.090 -6.122 1.00 0.00 C ATOM 556 NE1 TRP A 43 7.761 5.348 -8.024 1.00 0.00 N ATOM 557 CE2 TRP A 43 7.888 5.021 -6.700 1.00 0.00 C ATOM 558 CE3 TRP A 43 6.462 4.799 -4.763 1.00 0.00 C ATOM 559 CZ2 TRP A 43 9.018 4.672 -5.964 1.00 0.00 C ATOM 560 CZ3 TRP A 43 7.584 4.452 -4.035 1.00 0.00 C ATOM 561 CH2 TRP A 43 8.848 4.391 -4.636 1.00 0.00 C ATOM 0 H TRP A 43 3.026 4.139 -8.969 1.00 0.00 H new ATOM 0 HA TRP A 43 3.889 3.735 -6.163 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.854 6.245 -7.880 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.018 6.279 -6.136 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.051 5.906 -9.258 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.523 5.384 -8.701 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.492 4.844 -4.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 9.993 4.625 -6.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.485 4.224 -2.984 1.00 0.00 H new ATOM 0 HH2 TRP A 43 9.705 4.117 -4.039 1.00 0.00 H new ATOM 572 N THR A 44 1.626 4.218 -5.311 1.00 0.00 N ATOM 573 CA THR A 44 0.277 4.425 -4.801 1.00 0.00 C ATOM 574 C THR A 44 0.303 5.122 -3.445 1.00 0.00 C ATOM 575 O THR A 44 0.853 4.596 -2.477 1.00 0.00 O ATOM 576 CB THR A 44 -0.484 3.093 -4.666 1.00 0.00 C ATOM 577 OG1 THR A 44 -0.356 2.332 -5.872 1.00 0.00 O ATOM 578 CG2 THR A 44 -1.956 3.338 -4.369 1.00 0.00 C ATOM 0 H THR A 44 2.247 3.720 -4.673 1.00 0.00 H new ATOM 0 HA THR A 44 -0.240 5.058 -5.523 1.00 0.00 H new ATOM 0 HB THR A 44 -0.051 2.535 -3.836 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.841 1.486 -5.778 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.473 2.383 -4.278 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.051 3.893 -3.435 1.00 0.00 H new ATOM 0 HG23 THR A 44 -2.400 3.915 -5.181 1.00 0.00 H new ATOM 586 N ARG A 45 -0.295 6.307 -3.382 1.00 0.00 N ATOM 587 CA ARG A 45 -0.339 7.075 -2.144 1.00 0.00 C ATOM 588 C ARG A 45 -1.390 6.512 -1.192 1.00 0.00 C ATOM 589 O ARG A 45 -2.513 6.212 -1.597 1.00 0.00 O ATOM 590 CB ARG A 45 -0.640 8.545 -2.441 1.00 0.00 C ATOM 591 CG ARG A 45 -0.601 9.436 -1.211 1.00 0.00 C ATOM 592 CD ARG A 45 -0.214 10.863 -1.568 1.00 0.00 C ATOM 593 NE ARG A 45 -0.799 11.835 -0.649 1.00 0.00 N ATOM 594 CZ ARG A 45 -2.033 12.310 -0.769 1.00 0.00 C ATOM 595 NH1 ARG A 45 -2.810 11.904 -1.764 1.00 0.00 N ATOM 596 NH2 ARG A 45 -2.494 13.193 0.108 1.00 0.00 N ATOM 0 H ARG A 45 -0.756 6.756 -4.174 1.00 0.00 H new ATOM 0 HA ARG A 45 0.637 7.001 -1.665 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.081 8.915 -3.170 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.625 8.619 -2.902 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.578 9.433 -0.727 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.112 9.034 -0.492 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.872 10.958 -1.554 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.540 11.083 -2.584 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.228 12.168 0.128 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.460 11.225 -2.440 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.758 12.271 -1.853 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.900 13.507 0.875 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.442 13.557 0.015 1.00 0.00 H new ATOM 610 N VAL A 46 -1.017 6.371 0.076 1.00 0.00 N ATOM 611 CA VAL A 46 -1.927 5.845 1.087 1.00 0.00 C ATOM 612 C VAL A 46 -1.760 6.578 2.413 1.00 0.00 C ATOM 613 O VAL A 46 -0.850 7.391 2.573 1.00 0.00 O ATOM 614 CB VAL A 46 -1.702 4.338 1.314 1.00 0.00 C ATOM 615 CG1 VAL A 46 -1.732 3.588 -0.009 1.00 0.00 C ATOM 616 CG2 VAL A 46 -0.388 4.100 2.042 1.00 0.00 C ATOM 0 H VAL A 46 -0.091 6.614 0.428 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.939 6.002 0.714 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.511 3.957 1.938 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.571 2.525 0.172 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.701 3.732 -0.487 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.945 3.968 -0.661 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.245 3.030 2.194 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.435 4.495 1.446 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.411 4.604 3.008 1.00 0.00 H new ATOM 626 N ARG A 47 -2.645 6.286 3.360 1.00 0.00 N ATOM 627 CA ARG A 47 -2.597 6.918 4.673 1.00 0.00 C ATOM 628 C ARG A 47 -2.488 5.871 5.777 1.00 0.00 C ATOM 629 O ARG A 47 -2.915 4.729 5.607 1.00 0.00 O ATOM 630 CB ARG A 47 -3.841 7.781 4.893 1.00 0.00 C ATOM 631 CG ARG A 47 -3.748 8.683 6.113 1.00 0.00 C ATOM 632 CD ARG A 47 -5.122 9.152 6.565 1.00 0.00 C ATOM 633 NE ARG A 47 -5.898 8.072 7.168 1.00 0.00 N ATOM 634 CZ ARG A 47 -6.939 8.273 7.968 1.00 0.00 C ATOM 635 NH1 ARG A 47 -7.326 9.507 8.260 1.00 0.00 N ATOM 636 NH2 ARG A 47 -7.595 7.238 8.478 1.00 0.00 N ATOM 0 H ARG A 47 -3.404 5.615 3.243 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.712 7.553 4.711 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -4.007 8.396 4.009 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.710 7.131 4.997 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -3.259 8.147 6.927 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.125 9.547 5.881 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.010 9.963 7.285 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.666 9.556 5.711 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.626 7.111 6.964 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.824 10.305 7.870 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.126 9.659 8.875 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -7.300 6.287 8.256 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -8.394 7.393 9.092 1.00 0.00 H new ATOM 650 N ARG A 48 -1.915 6.268 6.908 1.00 0.00 N ATOM 651 CA ARG A 48 -1.749 5.364 8.039 1.00 0.00 C ATOM 652 C ARG A 48 -2.979 5.392 8.943 1.00 0.00 C ATOM 653 O ARG A 48 -3.974 6.047 8.634 1.00 0.00 O ATOM 654 CB ARG A 48 -0.504 5.742 8.844 1.00 0.00 C ATOM 655 CG ARG A 48 0.764 5.059 8.359 1.00 0.00 C ATOM 656 CD ARG A 48 1.990 5.566 9.103 1.00 0.00 C ATOM 657 NE ARG A 48 2.195 4.860 10.365 1.00 0.00 N ATOM 658 CZ ARG A 48 3.373 4.771 10.973 1.00 0.00 C ATOM 659 NH1 ARG A 48 4.444 5.341 10.439 1.00 0.00 N ATOM 660 NH2 ARG A 48 3.480 4.110 12.119 1.00 0.00 N ATOM 0 H ARG A 48 -1.558 7.210 7.065 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.628 4.354 7.649 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.366 6.822 8.798 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.667 5.486 9.891 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.673 3.982 8.497 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.887 5.235 7.290 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.872 5.446 8.473 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.880 6.633 9.298 1.00 0.00 H new ATOM 0 HE ARG A 48 1.391 4.411 10.803 1.00 0.00 H new ATOM 0 HH11 ARG A 48 4.365 5.850 9.559 1.00 0.00 H new ATOM 0 HH12 ARG A 48 5.347 5.271 10.909 1.00 0.00 H new ATOM 0 HH21 ARG A 48 2.658 3.670 12.533 1.00 0.00 H new ATOM 0 HH22 ARG A 48 4.384 4.042 12.586 1.00 0.00 H new ATOM 674 N LYS A 49 -2.903 4.676 10.059 1.00 0.00 N ATOM 675 CA LYS A 49 -4.008 4.618 11.009 1.00 0.00 C ATOM 676 C LYS A 49 -4.008 5.842 11.919 1.00 0.00 C ATOM 677 O LYS A 49 -5.061 6.292 12.369 1.00 0.00 O ATOM 678 CB LYS A 49 -3.918 3.343 11.850 1.00 0.00 C ATOM 679 CG LYS A 49 -5.235 2.947 12.496 1.00 0.00 C ATOM 680 CD LYS A 49 -5.240 1.481 12.897 1.00 0.00 C ATOM 681 CE LYS A 49 -6.595 1.057 13.442 1.00 0.00 C ATOM 682 NZ LYS A 49 -6.542 -0.290 14.074 1.00 0.00 N ATOM 0 H LYS A 49 -2.087 4.127 10.328 1.00 0.00 H new ATOM 0 HA LYS A 49 -4.940 4.608 10.444 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -3.572 2.525 11.218 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.168 3.483 12.629 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.411 3.566 13.375 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.054 3.138 11.802 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.985 0.866 12.034 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.472 1.306 13.651 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -6.937 1.788 14.174 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.326 1.050 12.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.485 -0.542 14.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.240 -0.993 13.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.864 -0.277 14.862 1.00 0.00 H new ATOM 696 N GLU A 50 -2.819 6.377 12.184 1.00 0.00 N ATOM 697 CA GLU A 50 -2.684 7.549 13.041 1.00 0.00 C ATOM 698 C GLU A 50 -2.619 8.826 12.208 1.00 0.00 C ATOM 699 O GLU A 50 -3.363 9.776 12.450 1.00 0.00 O ATOM 700 CB GLU A 50 -1.431 7.431 13.911 1.00 0.00 C ATOM 701 CG GLU A 50 -0.803 8.770 14.259 1.00 0.00 C ATOM 702 CD GLU A 50 -0.083 8.747 15.593 1.00 0.00 C ATOM 703 OE1 GLU A 50 1.121 8.417 15.613 1.00 0.00 O ATOM 704 OE2 GLU A 50 -0.725 9.061 16.618 1.00 0.00 O ATOM 0 H GLU A 50 -1.937 6.018 11.818 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.561 7.599 13.686 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.687 6.909 14.833 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -0.695 6.818 13.391 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -0.100 9.052 13.475 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -1.578 9.536 14.282 1.00 0.00 H new ATOM 711 N GLY A 51 -1.723 8.841 11.226 1.00 0.00 N ATOM 712 CA GLY A 51 -1.577 10.006 10.373 1.00 0.00 C ATOM 713 C GLY A 51 -0.247 10.028 9.646 1.00 0.00 C ATOM 714 O GLY A 51 0.653 10.786 10.005 1.00 0.00 O ATOM 0 H GLY A 51 -1.096 8.067 11.006 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -2.387 10.022 9.644 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -1.673 10.909 10.976 1.00 0.00 H new ATOM 718 N GLY A 52 -0.121 9.192 8.619 1.00 0.00 N ATOM 719 CA GLY A 52 1.112 9.134 7.856 1.00 0.00 C ATOM 720 C GLY A 52 0.881 8.751 6.408 1.00 0.00 C ATOM 721 O GLY A 52 0.545 7.605 6.109 1.00 0.00 O ATOM 0 H GLY A 52 -0.851 8.554 8.302 1.00 0.00 H new ATOM 0 HA2 GLY A 52 1.607 10.104 7.897 1.00 0.00 H new ATOM 0 HA3 GLY A 52 1.787 8.412 8.316 1.00 0.00 H new ATOM 725 N GLU A 53 1.058 9.712 5.508 1.00 0.00 N ATOM 726 CA GLU A 53 0.864 9.469 4.083 1.00 0.00 C ATOM 727 C GLU A 53 2.184 9.588 3.326 1.00 0.00 C ATOM 728 O GLU A 53 3.092 10.302 3.748 1.00 0.00 O ATOM 729 CB GLU A 53 -0.156 10.455 3.510 1.00 0.00 C ATOM 730 CG GLU A 53 0.175 11.910 3.796 1.00 0.00 C ATOM 731 CD GLU A 53 -0.595 12.869 2.910 1.00 0.00 C ATOM 732 OE1 GLU A 53 -1.842 12.791 2.895 1.00 0.00 O ATOM 733 OE2 GLU A 53 0.047 13.697 2.231 1.00 0.00 O ATOM 0 H GLU A 53 1.335 10.666 5.740 1.00 0.00 H new ATOM 0 HA GLU A 53 0.486 8.454 3.961 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.221 10.311 2.431 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.139 10.227 3.922 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -0.045 12.130 4.841 1.00 0.00 H new ATOM 0 HG3 GLU A 53 1.244 12.070 3.655 1.00 0.00 H new ATOM 740 N GLY A 54 2.281 8.882 2.203 1.00 0.00 N ATOM 741 CA GLY A 54 3.492 8.921 1.405 1.00 0.00 C ATOM 742 C GLY A 54 3.399 8.050 0.168 1.00 0.00 C ATOM 743 O GLY A 54 2.511 7.204 0.061 1.00 0.00 O ATOM 0 H GLY A 54 1.542 8.284 1.832 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.694 9.950 1.107 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.335 8.594 2.013 1.00 0.00 H new ATOM 747 N TYR A 55 4.317 8.259 -0.770 1.00 0.00 N ATOM 748 CA TYR A 55 4.332 7.489 -2.009 1.00 0.00 C ATOM 749 C TYR A 55 5.042 6.153 -1.811 1.00 0.00 C ATOM 750 O TYR A 55 6.269 6.095 -1.730 1.00 0.00 O ATOM 751 CB TYR A 55 5.018 8.285 -3.120 1.00 0.00 C ATOM 752 CG TYR A 55 4.135 9.344 -3.740 1.00 0.00 C ATOM 753 CD1 TYR A 55 3.146 9.003 -4.654 1.00 0.00 C ATOM 754 CD2 TYR A 55 4.290 10.685 -3.413 1.00 0.00 C ATOM 755 CE1 TYR A 55 2.337 9.967 -5.225 1.00 0.00 C ATOM 756 CE2 TYR A 55 3.485 11.656 -3.977 1.00 0.00 C ATOM 757 CZ TYR A 55 2.510 11.292 -4.883 1.00 0.00 C ATOM 758 OH TYR A 55 1.707 12.255 -5.448 1.00 0.00 O ATOM 0 H TYR A 55 5.060 8.954 -0.696 1.00 0.00 H new ATOM 0 HA TYR A 55 3.300 7.292 -2.298 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.912 8.760 -2.716 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.347 7.597 -3.899 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.007 7.966 -4.923 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.053 10.974 -2.705 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.574 9.685 -5.935 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.618 12.694 -3.710 1.00 0.00 H new ATOM 0 HH TYR A 55 1.958 13.136 -5.100 1.00 0.00 H new ATOM 768 N VAL A 56 4.261 5.081 -1.735 1.00 0.00 N ATOM 769 CA VAL A 56 4.813 3.744 -1.549 1.00 0.00 C ATOM 770 C VAL A 56 4.738 2.934 -2.839 1.00 0.00 C ATOM 771 O VAL A 56 3.869 3.147 -3.685 1.00 0.00 O ATOM 772 CB VAL A 56 4.074 2.982 -0.433 1.00 0.00 C ATOM 773 CG1 VAL A 56 4.281 3.667 0.909 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.593 2.865 -0.759 1.00 0.00 C ATOM 0 H VAL A 56 3.243 5.112 -1.799 1.00 0.00 H new ATOM 0 HA VAL A 56 5.857 3.870 -1.263 1.00 0.00 H new ATOM 0 HB VAL A 56 4.489 1.976 -0.368 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.752 3.114 1.685 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.345 3.693 1.144 1.00 0.00 H new ATOM 0 HG13 VAL A 56 3.895 4.685 0.861 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.086 2.324 0.040 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.161 3.861 -0.853 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.469 2.326 -1.698 1.00 0.00 H new ATOM 784 N PRO A 57 5.669 1.981 -2.994 1.00 0.00 N ATOM 785 CA PRO A 57 5.729 1.118 -4.178 1.00 0.00 C ATOM 786 C PRO A 57 4.568 0.131 -4.235 1.00 0.00 C ATOM 787 O PRO A 57 4.312 -0.599 -3.277 1.00 0.00 O ATOM 788 CB PRO A 57 7.056 0.375 -4.007 1.00 0.00 C ATOM 789 CG PRO A 57 7.308 0.380 -2.539 1.00 0.00 C ATOM 790 CD PRO A 57 6.734 1.672 -2.026 1.00 0.00 C ATOM 0 HA PRO A 57 5.661 1.689 -5.104 1.00 0.00 H new ATOM 0 HB2 PRO A 57 6.993 -0.642 -4.394 1.00 0.00 H new ATOM 0 HB3 PRO A 57 7.861 0.873 -4.548 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.834 -0.476 -2.059 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.375 0.315 -2.326 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.339 1.563 -1.016 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.486 2.460 -1.991 1.00 0.00 H new ATOM 798 N THR A 58 3.868 0.112 -5.365 1.00 0.00 N ATOM 799 CA THR A 58 2.734 -0.785 -5.547 1.00 0.00 C ATOM 800 C THR A 58 3.100 -2.216 -5.172 1.00 0.00 C ATOM 801 O THR A 58 2.298 -2.936 -4.576 1.00 0.00 O ATOM 802 CB THR A 58 2.226 -0.761 -7.001 1.00 0.00 C ATOM 803 OG1 THR A 58 2.468 0.525 -7.583 1.00 0.00 O ATOM 804 CG2 THR A 58 0.740 -1.079 -7.060 1.00 0.00 C ATOM 0 H THR A 58 4.067 0.708 -6.168 1.00 0.00 H new ATOM 0 HA THR A 58 1.942 -0.431 -4.888 1.00 0.00 H new ATOM 0 HB THR A 58 2.766 -1.522 -7.564 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.642 1.053 -7.566 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.404 -1.056 -8.097 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.563 -2.070 -6.643 1.00 0.00 H new ATOM 0 HG23 THR A 58 0.186 -0.339 -6.483 1.00 0.00 H new ATOM 812 N SER A 59 4.316 -2.623 -5.523 1.00 0.00 N ATOM 813 CA SER A 59 4.787 -3.970 -5.225 1.00 0.00 C ATOM 814 C SER A 59 4.618 -4.290 -3.743 1.00 0.00 C ATOM 815 O SER A 59 4.474 -5.451 -3.359 1.00 0.00 O ATOM 816 CB SER A 59 6.256 -4.120 -5.626 1.00 0.00 C ATOM 817 OG SER A 59 6.666 -5.475 -5.564 1.00 0.00 O ATOM 0 H SER A 59 4.993 -2.039 -6.014 1.00 0.00 H new ATOM 0 HA SER A 59 4.186 -4.674 -5.801 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.401 -3.739 -6.637 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.880 -3.518 -4.966 1.00 0.00 H new ATOM 0 HG SER A 59 7.608 -5.544 -5.826 1.00 0.00 H new ATOM 823 N TYR A 60 4.636 -3.252 -2.915 1.00 0.00 N ATOM 824 CA TYR A 60 4.487 -3.421 -1.474 1.00 0.00 C ATOM 825 C TYR A 60 3.042 -3.185 -1.044 1.00 0.00 C ATOM 826 O TYR A 60 2.770 -2.877 0.117 1.00 0.00 O ATOM 827 CB TYR A 60 5.416 -2.461 -0.728 1.00 0.00 C ATOM 828 CG TYR A 60 6.868 -2.880 -0.757 1.00 0.00 C ATOM 829 CD1 TYR A 60 7.569 -2.944 -1.955 1.00 0.00 C ATOM 830 CD2 TYR A 60 7.540 -3.212 0.413 1.00 0.00 C ATOM 831 CE1 TYR A 60 8.897 -3.327 -1.986 1.00 0.00 C ATOM 832 CE2 TYR A 60 8.867 -3.594 0.392 1.00 0.00 C ATOM 833 CZ TYR A 60 9.541 -3.650 -0.810 1.00 0.00 C ATOM 834 OH TYR A 60 10.863 -4.032 -0.836 1.00 0.00 O ATOM 0 H TYR A 60 4.752 -2.285 -3.216 1.00 0.00 H new ATOM 0 HA TYR A 60 4.758 -4.447 -1.224 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.325 -1.467 -1.165 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.089 -2.384 0.309 1.00 0.00 H new ATOM 0 HD1 TYR A 60 7.068 -2.690 -2.877 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.015 -3.171 1.356 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.427 -3.373 -2.926 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.374 -3.847 1.311 1.00 0.00 H new ATOM 0 HH TYR A 60 11.166 -4.224 0.076 1.00 0.00 H new ATOM 844 N LEU A 61 2.120 -3.332 -1.989 1.00 0.00 N ATOM 845 CA LEU A 61 0.701 -3.136 -1.710 1.00 0.00 C ATOM 846 C LEU A 61 -0.132 -4.266 -2.307 1.00 0.00 C ATOM 847 O LEU A 61 -0.115 -4.490 -3.517 1.00 0.00 O ATOM 848 CB LEU A 61 0.232 -1.791 -2.268 1.00 0.00 C ATOM 849 CG LEU A 61 0.901 -0.549 -1.677 1.00 0.00 C ATOM 850 CD1 LEU A 61 0.368 0.711 -2.340 1.00 0.00 C ATOM 851 CD2 LEU A 61 0.686 -0.493 -0.171 1.00 0.00 C ATOM 0 H LEU A 61 2.329 -3.586 -2.955 1.00 0.00 H new ATOM 0 HA LEU A 61 0.564 -3.141 -0.629 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.397 -1.790 -3.345 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.843 -1.710 -2.110 1.00 0.00 H new ATOM 0 HG LEU A 61 1.972 -0.611 -1.869 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.855 1.584 -1.907 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.574 0.674 -3.410 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.708 0.779 -2.180 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.169 0.397 0.233 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.382 -0.455 0.043 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.117 -1.381 0.291 1.00 0.00 H new ATOM 863 N ARG A 62 -0.862 -4.972 -1.450 1.00 0.00 N ATOM 864 CA ARG A 62 -1.703 -6.077 -1.893 1.00 0.00 C ATOM 865 C ARG A 62 -3.181 -5.739 -1.720 1.00 0.00 C ATOM 866 O ARG A 62 -3.736 -5.874 -0.629 1.00 0.00 O ATOM 867 CB ARG A 62 -1.365 -7.348 -1.111 1.00 0.00 C ATOM 868 CG ARG A 62 -2.343 -8.487 -1.348 1.00 0.00 C ATOM 869 CD ARG A 62 -1.707 -9.837 -1.057 1.00 0.00 C ATOM 870 NE ARG A 62 -2.460 -10.937 -1.656 1.00 0.00 N ATOM 871 CZ ARG A 62 -2.387 -12.194 -1.232 1.00 0.00 C ATOM 872 NH1 ARG A 62 -1.601 -12.508 -0.211 1.00 0.00 N ATOM 873 NH2 ARG A 62 -3.103 -13.139 -1.828 1.00 0.00 N ATOM 0 H ARG A 62 -0.888 -4.798 -0.445 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.508 -6.247 -2.952 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.363 -7.678 -1.386 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.343 -7.115 -0.047 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.220 -8.353 -0.715 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.689 -8.462 -2.381 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -0.686 -9.847 -1.438 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -1.646 -9.984 0.021 1.00 0.00 H new ATOM 0 HE ARG A 62 -3.075 -10.728 -2.442 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -1.051 -11.784 0.251 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -1.547 -13.474 0.113 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -3.710 -12.901 -2.612 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.046 -14.104 -1.502 1.00 0.00 H new ATOM 887 N VAL A 63 -3.813 -5.299 -2.803 1.00 0.00 N ATOM 888 CA VAL A 63 -5.226 -4.942 -2.772 1.00 0.00 C ATOM 889 C VAL A 63 -6.035 -5.967 -1.985 1.00 0.00 C ATOM 890 O VAL A 63 -6.199 -7.109 -2.415 1.00 0.00 O ATOM 891 CB VAL A 63 -5.808 -4.828 -4.194 1.00 0.00 C ATOM 892 CG1 VAL A 63 -7.295 -4.510 -4.139 1.00 0.00 C ATOM 893 CG2 VAL A 63 -5.058 -3.773 -4.993 1.00 0.00 C ATOM 0 H VAL A 63 -3.368 -5.181 -3.713 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.296 -3.972 -2.280 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.685 -5.787 -4.696 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.688 -4.433 -5.153 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.817 -5.304 -3.606 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.446 -3.564 -3.619 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -5.482 -3.706 -5.995 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.148 -2.807 -4.495 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.006 -4.049 -5.062 1.00 0.00 H new ATOM 903 N THR A 64 -6.540 -5.552 -0.827 1.00 0.00 N ATOM 904 CA THR A 64 -7.331 -6.434 0.022 1.00 0.00 C ATOM 905 C THR A 64 -8.201 -7.366 -0.814 1.00 0.00 C ATOM 906 O THR A 64 -8.610 -7.022 -1.922 1.00 0.00 O ATOM 907 CB THR A 64 -8.232 -5.631 0.980 1.00 0.00 C ATOM 908 OG1 THR A 64 -9.161 -4.839 0.231 1.00 0.00 O ATOM 909 CG2 THR A 64 -7.399 -4.730 1.879 1.00 0.00 C ATOM 0 H THR A 64 -6.415 -4.610 -0.456 1.00 0.00 H new ATOM 0 HA THR A 64 -6.627 -7.026 0.607 1.00 0.00 H new ATOM 0 HB THR A 64 -8.779 -6.336 1.606 1.00 0.00 H new ATOM 0 HG1 THR A 64 -9.831 -4.459 0.838 1.00 0.00 H new ATOM 0 HG21 THR A 64 -8.057 -4.173 2.546 1.00 0.00 H new ATOM 0 HG22 THR A 64 -6.714 -5.338 2.469 1.00 0.00 H new ATOM 0 HG23 THR A 64 -6.829 -4.032 1.266 1.00 0.00 H new ATOM 917 N SER A 65 -8.480 -8.549 -0.274 1.00 0.00 N ATOM 918 CA SER A 65 -9.299 -9.533 -0.972 1.00 0.00 C ATOM 919 C SER A 65 -10.051 -10.415 0.020 1.00 0.00 C ATOM 920 O SER A 65 -9.792 -10.377 1.222 1.00 0.00 O ATOM 921 CB SER A 65 -8.427 -10.400 -1.883 1.00 0.00 C ATOM 922 OG SER A 65 -7.699 -11.356 -1.132 1.00 0.00 O ATOM 0 H SER A 65 -8.151 -8.849 0.644 1.00 0.00 H new ATOM 0 HA SER A 65 -10.027 -8.997 -1.581 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.054 -10.909 -2.615 1.00 0.00 H new ATOM 0 HB3 SER A 65 -7.736 -9.767 -2.440 1.00 0.00 H new ATOM 0 HG SER A 65 -7.151 -11.899 -1.737 1.00 0.00 H new ATOM 928 N GLY A 66 -10.986 -11.209 -0.494 1.00 0.00 N ATOM 929 CA GLY A 66 -11.763 -12.089 0.359 1.00 0.00 C ATOM 930 C GLY A 66 -12.631 -11.327 1.341 1.00 0.00 C ATOM 931 O GLY A 66 -12.264 -11.123 2.498 1.00 0.00 O ATOM 0 H GLY A 66 -11.219 -11.258 -1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -12.394 -12.726 -0.260 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -11.089 -12.746 0.909 1.00 0.00 H new ATOM 935 N PRO A 67 -13.812 -10.891 0.877 1.00 0.00 N ATOM 936 CA PRO A 67 -14.758 -10.139 1.707 1.00 0.00 C ATOM 937 C PRO A 67 -15.393 -11.004 2.791 1.00 0.00 C ATOM 938 O PRO A 67 -15.698 -12.175 2.565 1.00 0.00 O ATOM 939 CB PRO A 67 -15.818 -9.676 0.704 1.00 0.00 C ATOM 940 CG PRO A 67 -15.753 -10.671 -0.403 1.00 0.00 C ATOM 941 CD PRO A 67 -14.313 -11.098 -0.491 1.00 0.00 C ATOM 0 HA PRO A 67 -14.272 -9.323 2.242 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -16.809 -9.653 1.158 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -15.609 -8.669 0.344 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -16.401 -11.523 -0.200 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -16.088 -10.232 -1.343 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -14.221 -12.139 -0.799 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -13.760 -10.501 -1.216 1.00 0.00 H new ATOM 949 N SER A 68 -15.588 -10.419 3.968 1.00 0.00 N ATOM 950 CA SER A 68 -16.184 -11.137 5.089 1.00 0.00 C ATOM 951 C SER A 68 -17.495 -11.799 4.676 1.00 0.00 C ATOM 952 O SER A 68 -18.419 -11.132 4.209 1.00 0.00 O ATOM 953 CB SER A 68 -16.427 -10.185 6.262 1.00 0.00 C ATOM 954 OG SER A 68 -15.256 -9.451 6.574 1.00 0.00 O ATOM 0 H SER A 68 -15.342 -9.450 4.170 1.00 0.00 H new ATOM 0 HA SER A 68 -15.487 -11.915 5.401 1.00 0.00 H new ATOM 0 HB2 SER A 68 -17.236 -9.497 6.015 1.00 0.00 H new ATOM 0 HB3 SER A 68 -16.747 -10.753 7.135 1.00 0.00 H new ATOM 0 HG SER A 68 -15.438 -8.849 7.325 1.00 0.00 H new ATOM 960 N SER A 69 -17.568 -13.114 4.851 1.00 0.00 N ATOM 961 CA SER A 69 -18.764 -13.867 4.493 1.00 0.00 C ATOM 962 C SER A 69 -20.003 -13.265 5.150 1.00 0.00 C ATOM 963 O SER A 69 -20.126 -13.253 6.374 1.00 0.00 O ATOM 964 CB SER A 69 -18.614 -15.332 4.909 1.00 0.00 C ATOM 965 OG SER A 69 -17.852 -16.056 3.958 1.00 0.00 O ATOM 0 H SER A 69 -16.813 -13.680 5.238 1.00 0.00 H new ATOM 0 HA SER A 69 -18.886 -13.814 3.411 1.00 0.00 H new ATOM 0 HB2 SER A 69 -18.132 -15.389 5.885 1.00 0.00 H new ATOM 0 HB3 SER A 69 -19.599 -15.787 5.013 1.00 0.00 H new ATOM 0 HG SER A 69 -17.769 -16.989 4.247 1.00 0.00 H new ATOM 971 N GLY A 70 -20.919 -12.766 4.326 1.00 0.00 N ATOM 972 CA GLY A 70 -22.136 -12.169 4.844 1.00 0.00 C ATOM 973 C GLY A 70 -21.891 -11.344 6.091 1.00 0.00 C ATOM 974 O GLY A 70 -22.797 -10.674 6.588 1.00 0.00 O ATOM 0 H GLY A 70 -20.840 -12.764 3.309 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -22.583 -11.537 4.076 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -22.856 -12.956 5.068 1.00 0.00 H new TER 978 GLY A 70