USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 346 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 20 HIS : no HD1:sc= -0.218 X(o=-0.22,f=-0.016) USER MOD Set 1.2: A 25 THR OG1 : rot 150:sc=-0.000447 USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= -0.0161 (180deg=-0.219) USER MOD Single : A 9 LYS NZ :NH3+ -159:sc= -0.028 (180deg=-0.318) USER MOD Single : A 12 ASN : amide:sc= -0.893 X(o=-0.89,f=-0.47) USER MOD Single : A 14 SER OG : rot 180:sc= -0.675 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -150:sc= -0.661 USER MOD Single : A 19 SER OG : rot 76:sc= 0.391 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 24 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0751) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00946 USER MOD Single : A 34 ASN : amide:sc= 0.819 K(o=0.82,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -153:sc= 0.908 (180deg=0.759) USER MOD Single : A 44 HIS : no HE2:sc= -1.27 K(o=-1.3,f=-3.2!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 6.983 22.870 -1.892 1.00 0.00 N ATOM 45 CA ILE A 4 8.112 23.407 -2.662 1.00 0.00 C ATOM 46 C ILE A 4 8.117 22.825 -4.082 1.00 0.00 C ATOM 47 O ILE A 4 8.660 23.435 -4.996 1.00 0.00 O ATOM 48 CB ILE A 4 9.460 23.176 -1.918 1.00 0.00 C ATOM 49 CG1 ILE A 4 10.236 24.501 -1.882 1.00 0.00 C ATOM 50 CG2 ILE A 4 10.314 22.108 -2.624 1.00 0.00 C ATOM 51 CD1 ILE A 4 11.544 24.328 -1.104 1.00 0.00 C ATOM 0 HA ILE A 4 7.991 24.486 -2.755 1.00 0.00 H new ATOM 0 HB ILE A 4 9.245 22.825 -0.908 1.00 0.00 H new ATOM 0 HG12 ILE A 4 10.450 24.833 -2.898 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.627 25.275 -1.415 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.248 21.971 -2.079 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.768 21.165 -2.651 1.00 0.00 H new ATOM 0 HG23 ILE A 4 10.532 22.431 -3.642 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.085 25.274 -1.086 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.322 24.018 -0.083 1.00 0.00 H new ATOM 0 HD13 ILE A 4 12.158 23.569 -1.589 1.00 0.00 H new ATOM 63 N LYS A 5 7.503 21.650 -4.260 1.00 0.00 N ATOM 64 CA LYS A 5 7.439 20.990 -5.550 1.00 0.00 C ATOM 65 C LYS A 5 6.577 21.801 -6.517 1.00 0.00 C ATOM 66 O LYS A 5 7.078 22.327 -7.509 1.00 0.00 O ATOM 67 CB LYS A 5 6.866 19.586 -5.347 1.00 0.00 C ATOM 68 CG LYS A 5 7.825 18.767 -4.477 1.00 0.00 C ATOM 69 CD LYS A 5 7.350 17.311 -4.407 1.00 0.00 C ATOM 70 CE LYS A 5 8.299 16.492 -3.526 1.00 0.00 C ATOM 71 NZ LYS A 5 9.645 16.396 -4.125 1.00 0.00 N ATOM 0 H LYS A 5 7.040 21.138 -3.509 1.00 0.00 H new ATOM 0 HA LYS A 5 8.436 20.914 -5.984 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.887 19.646 -4.872 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.723 19.097 -6.310 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.833 18.811 -4.891 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.873 19.192 -3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.338 17.269 -4.003 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.311 16.884 -5.409 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.370 16.952 -2.540 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.891 15.491 -3.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 10.194 15.665 -3.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.560 16.143 -5.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.130 17.312 -4.038 1.00 0.00 H new ATOM 85 N ASP A 6 5.279 21.898 -6.224 1.00 0.00 N ATOM 86 CA ASP A 6 4.350 22.642 -7.067 1.00 0.00 C ATOM 87 C ASP A 6 4.704 24.124 -7.040 1.00 0.00 C ATOM 88 O ASP A 6 4.624 24.799 -8.062 1.00 0.00 O ATOM 89 CB ASP A 6 2.916 22.437 -6.568 1.00 0.00 C ATOM 90 CG ASP A 6 2.429 21.012 -6.809 1.00 0.00 C ATOM 91 OD1 ASP A 6 3.136 20.274 -7.526 1.00 0.00 O ATOM 92 OD2 ASP A 6 1.352 20.687 -6.264 1.00 0.00 O ATOM 0 H ASP A 6 4.849 21.468 -5.405 1.00 0.00 H new ATOM 0 HA ASP A 6 4.424 22.277 -8.091 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.866 22.662 -5.503 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.252 23.138 -7.073 1.00 0.00 H new ATOM 97 N VAL A 7 5.092 24.623 -5.864 1.00 0.00 N ATOM 98 CA VAL A 7 5.450 26.021 -5.684 1.00 0.00 C ATOM 99 C VAL A 7 6.553 26.414 -6.668 1.00 0.00 C ATOM 100 O VAL A 7 6.486 27.478 -7.278 1.00 0.00 O ATOM 101 CB VAL A 7 5.915 26.231 -4.236 1.00 0.00 C ATOM 102 CG1 VAL A 7 6.360 27.682 -4.031 1.00 0.00 C ATOM 103 CG2 VAL A 7 4.772 25.909 -3.267 1.00 0.00 C ATOM 0 H VAL A 7 5.165 24.065 -5.013 1.00 0.00 H new ATOM 0 HA VAL A 7 4.584 26.653 -5.880 1.00 0.00 H new ATOM 0 HB VAL A 7 6.755 25.565 -4.040 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.688 27.820 -3.001 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.184 27.909 -4.707 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.525 28.351 -4.239 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.110 26.061 -2.242 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.926 26.566 -3.471 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.465 24.871 -3.398 1.00 0.00 H new ATOM 113 N ALA A 8 7.572 25.556 -6.816 1.00 0.00 N ATOM 114 CA ALA A 8 8.687 25.828 -7.712 1.00 0.00 C ATOM 115 C ALA A 8 8.191 26.051 -9.139 1.00 0.00 C ATOM 116 O ALA A 8 8.602 27.007 -9.789 1.00 0.00 O ATOM 117 CB ALA A 8 9.668 24.663 -7.668 1.00 0.00 C ATOM 0 H ALA A 8 7.640 24.667 -6.321 1.00 0.00 H new ATOM 0 HA ALA A 8 9.191 26.737 -7.384 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.503 24.865 -8.338 1.00 0.00 H new ATOM 0 HB2 ALA A 8 10.041 24.539 -6.651 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.163 23.750 -7.983 1.00 0.00 H new ATOM 123 N LYS A 9 7.310 25.172 -9.623 1.00 0.00 N ATOM 124 CA LYS A 9 6.769 25.289 -10.971 1.00 0.00 C ATOM 125 C LYS A 9 5.890 26.531 -11.068 1.00 0.00 C ATOM 126 O LYS A 9 5.939 27.253 -12.062 1.00 0.00 O ATOM 127 CB LYS A 9 5.962 24.029 -11.310 1.00 0.00 C ATOM 128 CG LYS A 9 6.894 22.813 -11.425 1.00 0.00 C ATOM 129 CD LYS A 9 7.533 22.761 -12.823 1.00 0.00 C ATOM 130 CE LYS A 9 6.553 22.154 -13.839 1.00 0.00 C ATOM 131 NZ LYS A 9 6.352 20.713 -13.600 1.00 0.00 N ATOM 0 H LYS A 9 6.958 24.372 -9.097 1.00 0.00 H new ATOM 0 HA LYS A 9 7.586 25.386 -11.686 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.213 23.850 -10.538 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.425 24.174 -12.247 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.672 22.869 -10.664 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.333 21.897 -11.240 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.817 23.765 -13.137 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.447 22.167 -12.790 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.596 22.671 -13.777 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.933 22.307 -14.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.995 20.264 -14.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.257 20.276 -13.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.663 20.581 -12.833 1.00 0.00 H new ATOM 145 N ARG A 10 5.090 26.777 -10.027 1.00 0.00 N ATOM 146 CA ARG A 10 4.213 27.933 -9.974 1.00 0.00 C ATOM 147 C ARG A 10 5.042 29.212 -10.075 1.00 0.00 C ATOM 148 O ARG A 10 4.608 30.189 -10.682 1.00 0.00 O ATOM 149 CB ARG A 10 3.426 27.889 -8.659 1.00 0.00 C ATOM 150 CG ARG A 10 2.222 28.829 -8.730 1.00 0.00 C ATOM 151 CD ARG A 10 1.431 28.729 -7.424 1.00 0.00 C ATOM 152 NE ARG A 10 0.117 29.373 -7.546 1.00 0.00 N ATOM 153 CZ ARG A 10 -0.975 28.741 -8.007 1.00 0.00 C ATOM 154 NH1 ARG A 10 -0.865 27.548 -8.607 1.00 0.00 N ATOM 155 NH2 ARG A 10 -2.178 29.308 -7.866 1.00 0.00 N ATOM 0 H ARG A 10 5.037 26.178 -9.203 1.00 0.00 H new ATOM 0 HA ARG A 10 3.513 27.919 -10.809 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.090 26.871 -8.462 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.073 28.177 -7.830 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.555 29.855 -8.891 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.587 28.564 -9.575 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.301 27.681 -7.154 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.995 29.198 -6.618 1.00 0.00 H new ATOM 0 HE ARG A 10 0.029 30.350 -7.266 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.052 27.115 -8.716 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.698 27.073 -8.955 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.263 30.216 -7.410 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.010 28.832 -8.214 1.00 0.00 H new ATOM 169 N ALA A 11 6.242 29.198 -9.477 1.00 0.00 N ATOM 170 CA ALA A 11 7.135 30.340 -9.503 1.00 0.00 C ATOM 171 C ALA A 11 7.802 30.452 -10.874 1.00 0.00 C ATOM 172 O ALA A 11 7.694 31.490 -11.527 1.00 0.00 O ATOM 173 CB ALA A 11 8.183 30.188 -8.399 1.00 0.00 C ATOM 0 H ALA A 11 6.609 28.394 -8.967 1.00 0.00 H new ATOM 0 HA ALA A 11 6.567 31.254 -9.326 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.856 31.045 -8.416 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.686 30.136 -7.430 1.00 0.00 H new ATOM 0 HB3 ALA A 11 8.755 29.275 -8.563 1.00 0.00 H new ATOM 179 N ASN A 12 8.500 29.389 -11.313 1.00 0.00 N ATOM 180 CA ASN A 12 9.187 29.403 -12.597 1.00 0.00 C ATOM 181 C ASN A 12 9.568 27.980 -13.042 1.00 0.00 C ATOM 182 O ASN A 12 8.764 27.303 -13.679 1.00 0.00 O ATOM 183 CB ASN A 12 10.425 30.309 -12.491 1.00 0.00 C ATOM 184 CG ASN A 12 11.236 30.324 -13.789 1.00 0.00 C ATOM 185 OD1 ASN A 12 12.459 30.404 -13.752 1.00 0.00 O ATOM 186 ND2 ASN A 12 10.556 30.250 -14.936 1.00 0.00 N ATOM 0 H ASN A 12 8.597 28.517 -10.793 1.00 0.00 H new ATOM 0 HA ASN A 12 8.517 29.801 -13.359 1.00 0.00 H new ATOM 0 HB2 ASN A 12 10.112 31.324 -12.247 1.00 0.00 H new ATOM 0 HB3 ASN A 12 11.057 29.965 -11.672 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.054 30.259 -15.826 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.538 30.185 -14.922 1.00 0.00 H new ATOM 193 N VAL A 13 10.802 27.536 -12.726 1.00 0.00 N ATOM 194 CA VAL A 13 11.300 26.230 -13.168 1.00 0.00 C ATOM 195 C VAL A 13 11.140 25.177 -12.056 1.00 0.00 C ATOM 196 O VAL A 13 10.020 24.884 -11.646 1.00 0.00 O ATOM 197 CB VAL A 13 12.769 26.367 -13.632 1.00 0.00 C ATOM 198 CG1 VAL A 13 12.810 27.046 -15.004 1.00 0.00 C ATOM 199 CG2 VAL A 13 13.576 27.203 -12.633 1.00 0.00 C ATOM 0 H VAL A 13 11.468 28.068 -12.166 1.00 0.00 H new ATOM 0 HA VAL A 13 10.708 25.884 -14.015 1.00 0.00 H new ATOM 0 HB VAL A 13 13.207 25.371 -13.694 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.845 27.143 -15.331 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.256 26.444 -15.725 1.00 0.00 H new ATOM 0 HG13 VAL A 13 12.358 28.035 -14.934 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.607 27.287 -12.978 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.138 28.198 -12.553 1.00 0.00 H new ATOM 0 HG23 VAL A 13 13.559 26.719 -11.656 1.00 0.00 H new ATOM 209 N SER A 14 12.257 24.596 -11.585 1.00 0.00 N ATOM 210 CA SER A 14 12.230 23.544 -10.583 1.00 0.00 C ATOM 211 C SER A 14 12.686 24.087 -9.232 1.00 0.00 C ATOM 212 O SER A 14 12.922 25.289 -9.082 1.00 0.00 O ATOM 213 CB SER A 14 13.132 22.393 -11.045 1.00 0.00 C ATOM 214 OG SER A 14 14.473 22.826 -11.089 1.00 0.00 O ATOM 0 H SER A 14 13.195 24.849 -11.894 1.00 0.00 H new ATOM 0 HA SER A 14 11.212 23.174 -10.465 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.035 21.547 -10.364 1.00 0.00 H new ATOM 0 HB3 SER A 14 12.819 22.047 -12.030 1.00 0.00 H new ATOM 0 HG SER A 14 15.046 22.087 -11.383 1.00 0.00 H new ATOM 220 N THR A 15 12.803 23.191 -8.246 1.00 0.00 N ATOM 221 CA THR A 15 13.193 23.553 -6.895 1.00 0.00 C ATOM 222 C THR A 15 14.531 24.295 -6.885 1.00 0.00 C ATOM 223 O THR A 15 14.806 25.035 -5.950 1.00 0.00 O ATOM 224 CB THR A 15 13.274 22.284 -6.041 1.00 0.00 C ATOM 225 OG1 THR A 15 14.204 21.388 -6.612 1.00 0.00 O ATOM 226 CG2 THR A 15 11.897 21.612 -5.976 1.00 0.00 C ATOM 0 H THR A 15 12.628 22.194 -8.371 1.00 0.00 H new ATOM 0 HA THR A 15 12.444 24.227 -6.479 1.00 0.00 H new ATOM 0 HB THR A 15 13.594 22.552 -5.034 1.00 0.00 H new ATOM 0 HG1 THR A 15 14.256 20.577 -6.064 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.961 20.710 -5.367 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.177 22.299 -5.532 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.573 21.348 -6.983 1.00 0.00 H new ATOM 234 N THR A 16 15.363 24.094 -7.916 1.00 0.00 N ATOM 235 CA THR A 16 16.662 24.751 -8.001 1.00 0.00 C ATOM 236 C THR A 16 16.510 26.267 -7.804 1.00 0.00 C ATOM 237 O THR A 16 17.283 26.875 -7.067 1.00 0.00 O ATOM 238 CB THR A 16 17.329 24.417 -9.351 1.00 0.00 C ATOM 239 OG1 THR A 16 18.673 24.847 -9.327 1.00 0.00 O ATOM 240 CG2 THR A 16 16.600 25.106 -10.510 1.00 0.00 C ATOM 0 H THR A 16 15.153 23.479 -8.702 1.00 0.00 H new ATOM 0 HA THR A 16 17.307 24.381 -7.204 1.00 0.00 H new ATOM 0 HB THR A 16 17.280 23.339 -9.502 1.00 0.00 H new ATOM 0 HG1 THR A 16 19.100 24.635 -10.183 1.00 0.00 H new ATOM 0 HG21 THR A 16 17.091 24.854 -11.450 1.00 0.00 H new ATOM 0 HG22 THR A 16 15.564 24.769 -10.540 1.00 0.00 H new ATOM 0 HG23 THR A 16 16.626 26.186 -10.366 1.00 0.00 H new ATOM 248 N THR A 17 15.512 26.878 -8.459 1.00 0.00 N ATOM 249 CA THR A 17 15.290 28.313 -8.349 1.00 0.00 C ATOM 250 C THR A 17 14.896 28.681 -6.917 1.00 0.00 C ATOM 251 O THR A 17 15.450 29.618 -6.347 1.00 0.00 O ATOM 252 CB THR A 17 14.213 28.734 -9.357 1.00 0.00 C ATOM 253 OG1 THR A 17 14.800 28.835 -10.636 1.00 0.00 O ATOM 254 CG2 THR A 17 13.619 30.092 -8.973 1.00 0.00 C ATOM 0 H THR A 17 14.851 26.395 -9.068 1.00 0.00 H new ATOM 0 HA THR A 17 16.210 28.849 -8.581 1.00 0.00 H new ATOM 0 HB THR A 17 13.418 27.989 -9.358 1.00 0.00 H new ATOM 0 HG1 THR A 17 14.326 29.514 -11.161 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.857 30.374 -9.699 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.169 30.025 -7.982 1.00 0.00 H new ATOM 0 HG23 THR A 17 14.408 30.844 -8.963 1.00 0.00 H new ATOM 262 N VAL A 18 13.942 27.949 -6.332 1.00 0.00 N ATOM 263 CA VAL A 18 13.490 28.228 -4.976 1.00 0.00 C ATOM 264 C VAL A 18 14.674 28.139 -4.012 1.00 0.00 C ATOM 265 O VAL A 18 14.844 29.002 -3.152 1.00 0.00 O ATOM 266 CB VAL A 18 12.384 27.239 -4.581 1.00 0.00 C ATOM 267 CG1 VAL A 18 11.881 27.576 -3.172 1.00 0.00 C ATOM 268 CG2 VAL A 18 11.217 27.339 -5.568 1.00 0.00 C ATOM 0 H VAL A 18 13.472 27.162 -6.780 1.00 0.00 H new ATOM 0 HA VAL A 18 13.079 29.236 -4.927 1.00 0.00 H new ATOM 0 HB VAL A 18 12.787 26.226 -4.600 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.096 26.875 -2.889 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.706 27.502 -2.464 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.483 28.591 -3.161 1.00 0.00 H new ATOM 0 HG21 VAL A 18 10.436 26.634 -5.281 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.814 28.352 -5.554 1.00 0.00 H new ATOM 0 HG23 VAL A 18 11.568 27.102 -6.572 1.00 0.00 H new ATOM 278 N SER A 19 15.496 27.095 -4.163 1.00 0.00 N ATOM 279 CA SER A 19 16.661 26.898 -3.323 1.00 0.00 C ATOM 280 C SER A 19 17.621 28.073 -3.478 1.00 0.00 C ATOM 281 O SER A 19 18.117 28.588 -2.490 1.00 0.00 O ATOM 282 CB SER A 19 17.349 25.585 -3.699 1.00 0.00 C ATOM 283 OG SER A 19 16.454 24.510 -3.504 1.00 0.00 O ATOM 0 H SER A 19 15.365 26.371 -4.870 1.00 0.00 H new ATOM 0 HA SER A 19 16.351 26.844 -2.280 1.00 0.00 H new ATOM 0 HB2 SER A 19 17.674 25.617 -4.739 1.00 0.00 H new ATOM 0 HB3 SER A 19 18.242 25.443 -3.091 1.00 0.00 H new ATOM 0 HG SER A 19 15.795 24.497 -4.229 1.00 0.00 H new ATOM 289 N HIS A 20 17.884 28.497 -4.721 1.00 0.00 N ATOM 290 CA HIS A 20 18.794 29.607 -4.980 1.00 0.00 C ATOM 291 C HIS A 20 18.309 30.868 -4.265 1.00 0.00 C ATOM 292 O HIS A 20 19.113 31.604 -3.702 1.00 0.00 O ATOM 293 CB HIS A 20 18.896 29.856 -6.490 1.00 0.00 C ATOM 294 CG HIS A 20 19.670 28.782 -7.205 1.00 0.00 C ATOM 295 ND1 HIS A 20 20.042 28.884 -8.540 1.00 0.00 N ATOM 296 CD2 HIS A 20 20.158 27.570 -6.796 1.00 0.00 C ATOM 297 CE1 HIS A 20 20.716 27.755 -8.842 1.00 0.00 C ATOM 298 NE2 HIS A 20 20.824 26.910 -7.816 1.00 0.00 N ATOM 0 H HIS A 20 17.476 28.084 -5.560 1.00 0.00 H new ATOM 0 HA HIS A 20 19.782 29.351 -4.597 1.00 0.00 H new ATOM 0 HB2 HIS A 20 17.893 29.918 -6.912 1.00 0.00 H new ATOM 0 HB3 HIS A 20 19.375 30.820 -6.664 1.00 0.00 H new ATOM 0 HD2 HIS A 20 20.038 27.176 -5.798 1.00 0.00 H new ATOM 0 HE1 HIS A 20 21.128 27.555 -9.820 1.00 0.00 H new ATOM 0 HE2 HIS A 20 21.284 26.000 -7.789 1.00 0.00 H new ATOM 306 N VAL A 21 16.996 31.112 -4.298 1.00 0.00 N ATOM 307 CA VAL A 21 16.410 32.293 -3.674 1.00 0.00 C ATOM 308 C VAL A 21 16.573 32.238 -2.152 1.00 0.00 C ATOM 309 O VAL A 21 17.119 33.167 -1.558 1.00 0.00 O ATOM 310 CB VAL A 21 14.926 32.390 -4.069 1.00 0.00 C ATOM 311 CG1 VAL A 21 14.209 33.423 -3.190 1.00 0.00 C ATOM 312 CG2 VAL A 21 14.817 32.818 -5.533 1.00 0.00 C ATOM 0 H VAL A 21 16.318 30.501 -4.754 1.00 0.00 H new ATOM 0 HA VAL A 21 16.930 33.184 -4.026 1.00 0.00 H new ATOM 0 HB VAL A 21 14.460 31.415 -3.929 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.160 33.482 -3.480 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.280 33.123 -2.144 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.677 34.399 -3.320 1.00 0.00 H new ATOM 0 HG21 VAL A 21 13.766 32.887 -5.815 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.293 33.790 -5.664 1.00 0.00 H new ATOM 0 HG23 VAL A 21 15.314 32.082 -6.165 1.00 0.00 H new ATOM 322 N ILE A 22 16.087 31.161 -1.523 1.00 0.00 N ATOM 323 CA ILE A 22 16.142 31.025 -0.070 1.00 0.00 C ATOM 324 C ILE A 22 17.598 30.959 0.403 1.00 0.00 C ATOM 325 O ILE A 22 18.003 31.723 1.278 1.00 0.00 O ATOM 326 CB ILE A 22 15.365 29.770 0.363 1.00 0.00 C ATOM 327 CG1 ILE A 22 13.887 29.909 -0.044 1.00 0.00 C ATOM 328 CG2 ILE A 22 15.466 29.603 1.884 1.00 0.00 C ATOM 329 CD1 ILE A 22 13.157 28.576 0.144 1.00 0.00 C ATOM 0 H ILE A 22 15.652 30.373 -2.002 1.00 0.00 H new ATOM 0 HA ILE A 22 15.678 31.897 0.391 1.00 0.00 H new ATOM 0 HB ILE A 22 15.792 28.895 -0.127 1.00 0.00 H new ATOM 0 HG12 ILE A 22 13.408 30.682 0.557 1.00 0.00 H new ATOM 0 HG13 ILE A 22 13.817 30.226 -1.085 1.00 0.00 H new ATOM 0 HG21 ILE A 22 14.915 28.714 2.190 1.00 0.00 H new ATOM 0 HG22 ILE A 22 16.513 29.498 2.170 1.00 0.00 H new ATOM 0 HG23 ILE A 22 15.042 30.479 2.375 1.00 0.00 H new ATOM 0 HD11 ILE A 22 12.113 28.689 -0.148 1.00 0.00 H new ATOM 0 HD12 ILE A 22 13.627 27.813 -0.477 1.00 0.00 H new ATOM 0 HD13 ILE A 22 13.211 28.276 1.190 1.00 0.00 H new ATOM 341 N ASN A 23 18.374 30.040 -0.175 1.00 0.00 N ATOM 342 CA ASN A 23 19.774 29.853 0.187 1.00 0.00 C ATOM 343 C ASN A 23 20.581 31.117 -0.115 1.00 0.00 C ATOM 344 O ASN A 23 21.557 31.401 0.571 1.00 0.00 O ATOM 345 CB ASN A 23 20.335 28.660 -0.592 1.00 0.00 C ATOM 346 CG ASN A 23 21.708 28.259 -0.071 1.00 0.00 C ATOM 347 OD1 ASN A 23 22.720 28.830 -0.466 1.00 0.00 O ATOM 348 ND2 ASN A 23 21.744 27.264 0.817 1.00 0.00 N ATOM 0 H ASN A 23 18.047 29.407 -0.905 1.00 0.00 H new ATOM 0 HA ASN A 23 19.848 29.656 1.257 1.00 0.00 H new ATOM 0 HB2 ASN A 23 19.651 27.815 -0.511 1.00 0.00 H new ATOM 0 HB3 ASN A 23 20.404 28.913 -1.650 1.00 0.00 H new ATOM 0 HD21 ASN A 23 22.638 26.950 1.195 1.00 0.00 H new ATOM 0 HD22 ASN A 23 20.878 26.817 1.118 1.00 0.00 H new ATOM 355 N LYS A 24 20.161 31.867 -1.148 1.00 0.00 N ATOM 356 CA LYS A 24 20.826 33.102 -1.554 1.00 0.00 C ATOM 357 C LYS A 24 22.174 32.774 -2.205 1.00 0.00 C ATOM 358 O LYS A 24 23.208 33.313 -1.810 1.00 0.00 O ATOM 359 CB LYS A 24 20.990 34.031 -0.339 1.00 0.00 C ATOM 360 CG LYS A 24 21.151 35.482 -0.804 1.00 0.00 C ATOM 361 CD LYS A 24 21.469 36.369 0.404 1.00 0.00 C ATOM 362 CE LYS A 24 21.680 37.818 -0.045 1.00 0.00 C ATOM 363 NZ LYS A 24 20.416 38.429 -0.496 1.00 0.00 N ATOM 0 H LYS A 24 19.351 31.628 -1.720 1.00 0.00 H new ATOM 0 HA LYS A 24 20.217 33.625 -2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 24 20.122 33.945 0.315 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.860 33.729 0.245 1.00 0.00 H new ATOM 0 HG2 LYS A 24 21.950 35.553 -1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 24 20.237 35.824 -1.290 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.654 36.319 1.126 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.363 36.003 0.908 1.00 0.00 H new ATOM 0 HE2 LYS A 24 22.094 38.400 0.779 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.410 37.848 -0.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.558 39.448 -0.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.114 37.985 -1.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.683 38.286 0.228 1.00 0.00 H new ATOM 377 N THR A 25 22.154 31.892 -3.213 1.00 0.00 N ATOM 378 CA THR A 25 23.365 31.505 -3.924 1.00 0.00 C ATOM 379 C THR A 25 23.777 32.630 -4.872 1.00 0.00 C ATOM 380 O THR A 25 24.835 33.233 -4.701 1.00 0.00 O ATOM 381 CB THR A 25 23.115 30.207 -4.703 1.00 0.00 C ATOM 382 OG1 THR A 25 21.939 30.335 -5.477 1.00 0.00 O ATOM 383 CG2 THR A 25 22.954 29.039 -3.728 1.00 0.00 C ATOM 0 H THR A 25 21.306 31.436 -3.550 1.00 0.00 H new ATOM 0 HA THR A 25 24.171 31.331 -3.212 1.00 0.00 H new ATOM 0 HB THR A 25 23.965 30.017 -5.359 1.00 0.00 H new ATOM 0 HG1 THR A 25 22.017 29.784 -6.284 1.00 0.00 H new ATOM 0 HG21 THR A 25 22.777 28.120 -4.287 1.00 0.00 H new ATOM 0 HG22 THR A 25 23.862 28.933 -3.134 1.00 0.00 H new ATOM 0 HG23 THR A 25 22.109 29.231 -3.067 1.00 0.00 H new ATOM 391 N ARG A 26 22.930 32.903 -5.870 1.00 0.00 N ATOM 392 CA ARG A 26 23.180 33.951 -6.848 1.00 0.00 C ATOM 393 C ARG A 26 21.950 34.849 -6.939 1.00 0.00 C ATOM 394 O ARG A 26 20.824 34.356 -7.011 1.00 0.00 O ATOM 395 CB ARG A 26 23.486 33.315 -8.209 1.00 0.00 C ATOM 396 CG ARG A 26 24.195 34.335 -9.107 1.00 0.00 C ATOM 397 CD ARG A 26 24.198 33.840 -10.556 1.00 0.00 C ATOM 398 NE ARG A 26 22.869 33.982 -11.170 1.00 0.00 N ATOM 399 CZ ARG A 26 22.371 35.165 -11.587 1.00 0.00 C ATOM 400 NH1 ARG A 26 23.091 36.287 -11.461 1.00 0.00 N ATOM 401 NH2 ARG A 26 21.147 35.216 -12.130 1.00 0.00 N ATOM 0 H ARG A 26 22.055 32.401 -6.017 1.00 0.00 H new ATOM 0 HA ARG A 26 24.037 34.553 -6.545 1.00 0.00 H new ATOM 0 HB2 ARG A 26 24.114 32.434 -8.077 1.00 0.00 H new ATOM 0 HB3 ARG A 26 22.562 32.980 -8.681 1.00 0.00 H new ATOM 0 HG2 ARG A 26 23.692 35.300 -9.044 1.00 0.00 H new ATOM 0 HG3 ARG A 26 25.218 34.486 -8.763 1.00 0.00 H new ATOM 0 HD2 ARG A 26 24.930 34.404 -11.134 1.00 0.00 H new ATOM 0 HD3 ARG A 26 24.505 32.795 -10.585 1.00 0.00 H new ATOM 0 HE ARG A 26 22.296 33.146 -11.286 1.00 0.00 H new ATOM 0 HH11 ARG A 26 24.023 36.251 -11.047 1.00 0.00 H new ATOM 0 HH12 ARG A 26 22.708 37.177 -11.779 1.00 0.00 H new ATOM 0 HH21 ARG A 26 20.596 34.363 -12.227 1.00 0.00 H new ATOM 0 HH22 ARG A 26 20.766 36.108 -12.447 1.00 0.00 H new ATOM 415 N PHE A 27 22.166 36.168 -6.933 1.00 0.00 N ATOM 416 CA PHE A 27 21.078 37.126 -7.020 1.00 0.00 C ATOM 417 C PHE A 27 20.384 36.998 -8.375 1.00 0.00 C ATOM 418 O PHE A 27 21.037 36.754 -9.390 1.00 0.00 O ATOM 419 CB PHE A 27 21.625 38.544 -6.813 1.00 0.00 C ATOM 420 CG PHE A 27 22.606 38.980 -7.885 1.00 0.00 C ATOM 421 CD1 PHE A 27 23.982 38.729 -7.728 1.00 0.00 C ATOM 422 CD2 PHE A 27 22.142 39.638 -9.041 1.00 0.00 C ATOM 423 CE1 PHE A 27 24.890 39.131 -8.722 1.00 0.00 C ATOM 424 CE2 PHE A 27 23.052 40.040 -10.035 1.00 0.00 C ATOM 425 CZ PHE A 27 24.424 39.786 -9.876 1.00 0.00 C ATOM 0 H PHE A 27 23.092 36.591 -6.868 1.00 0.00 H new ATOM 0 HA PHE A 27 20.344 36.922 -6.240 1.00 0.00 H new ATOM 0 HB2 PHE A 27 20.791 39.246 -6.788 1.00 0.00 H new ATOM 0 HB3 PHE A 27 22.115 38.597 -5.841 1.00 0.00 H new ATOM 0 HD1 PHE A 27 24.341 38.226 -6.842 1.00 0.00 H new ATOM 0 HD2 PHE A 27 21.087 39.834 -9.164 1.00 0.00 H new ATOM 0 HE1 PHE A 27 25.945 38.937 -8.600 1.00 0.00 H new ATOM 0 HE2 PHE A 27 22.696 40.544 -10.921 1.00 0.00 H new ATOM 0 HZ PHE A 27 25.122 40.094 -10.641 1.00 0.00 H new ATOM 435 N VAL A 28 19.058 37.163 -8.383 1.00 0.00 N ATOM 436 CA VAL A 28 18.265 37.079 -9.604 1.00 0.00 C ATOM 437 C VAL A 28 17.742 38.470 -9.963 1.00 0.00 C ATOM 438 O VAL A 28 17.872 39.404 -9.171 1.00 0.00 O ATOM 439 CB VAL A 28 17.114 36.076 -9.411 1.00 0.00 C ATOM 440 CG1 VAL A 28 17.681 34.668 -9.211 1.00 0.00 C ATOM 441 CG2 VAL A 28 16.266 36.460 -8.193 1.00 0.00 C ATOM 0 H VAL A 28 18.510 37.358 -7.545 1.00 0.00 H new ATOM 0 HA VAL A 28 18.883 36.722 -10.428 1.00 0.00 H new ATOM 0 HB VAL A 28 16.485 36.095 -10.301 1.00 0.00 H new ATOM 0 HG11 VAL A 28 16.862 33.962 -9.075 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.264 34.383 -10.087 1.00 0.00 H new ATOM 0 HG13 VAL A 28 18.321 34.655 -8.329 1.00 0.00 H new ATOM 0 HG21 VAL A 28 15.457 35.740 -8.072 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.891 36.458 -7.300 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.847 37.455 -8.341 1.00 0.00 H new ATOM 451 N ALA A 29 17.161 38.607 -11.161 1.00 0.00 N ATOM 452 CA ALA A 29 16.663 39.891 -11.647 1.00 0.00 C ATOM 453 C ALA A 29 15.288 40.216 -11.048 1.00 0.00 C ATOM 454 O ALA A 29 14.365 40.547 -11.784 1.00 0.00 O ATOM 455 CB ALA A 29 16.590 39.846 -13.175 1.00 0.00 C ATOM 0 H ALA A 29 17.025 37.835 -11.813 1.00 0.00 H new ATOM 0 HA ALA A 29 17.346 40.681 -11.335 1.00 0.00 H new ATOM 0 HB1 ALA A 29 16.219 40.800 -13.550 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.584 39.658 -13.581 1.00 0.00 H new ATOM 0 HB3 ALA A 29 15.915 39.048 -13.484 1.00 0.00 H new ATOM 461 N GLU A 30 15.179 40.131 -9.707 1.00 0.00 N ATOM 462 CA GLU A 30 13.956 40.449 -8.954 1.00 0.00 C ATOM 463 C GLU A 30 12.790 39.510 -9.292 1.00 0.00 C ATOM 464 O GLU A 30 12.376 38.735 -8.437 1.00 0.00 O ATOM 465 CB GLU A 30 13.544 41.916 -9.187 1.00 0.00 C ATOM 466 CG GLU A 30 14.557 42.865 -8.533 1.00 0.00 C ATOM 467 CD GLU A 30 14.604 42.674 -7.019 1.00 0.00 C ATOM 468 OE1 GLU A 30 13.542 42.346 -6.441 1.00 0.00 O ATOM 469 OE2 GLU A 30 15.709 42.847 -6.464 1.00 0.00 O ATOM 0 H GLU A 30 15.952 39.835 -9.111 1.00 0.00 H new ATOM 0 HA GLU A 30 14.189 40.301 -7.900 1.00 0.00 H new ATOM 0 HB2 GLU A 30 13.484 42.118 -10.256 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.551 42.092 -8.773 1.00 0.00 H new ATOM 0 HG2 GLU A 30 15.547 42.689 -8.954 1.00 0.00 H new ATOM 0 HG3 GLU A 30 14.292 43.897 -8.763 1.00 0.00 H new ATOM 476 N GLU A 31 12.254 39.607 -10.516 1.00 0.00 N ATOM 477 CA GLU A 31 11.076 38.857 -10.948 1.00 0.00 C ATOM 478 C GLU A 31 11.056 37.441 -10.377 1.00 0.00 C ATOM 479 O GLU A 31 10.070 37.033 -9.773 1.00 0.00 O ATOM 480 CB GLU A 31 11.049 38.804 -12.484 1.00 0.00 C ATOM 481 CG GLU A 31 10.887 40.216 -13.069 1.00 0.00 C ATOM 482 CD GLU A 31 9.578 40.852 -12.615 1.00 0.00 C ATOM 483 OE1 GLU A 31 8.520 40.342 -13.043 1.00 0.00 O ATOM 484 OE2 GLU A 31 9.659 41.835 -11.850 1.00 0.00 O ATOM 0 H GLU A 31 12.634 40.217 -11.240 1.00 0.00 H new ATOM 0 HA GLU A 31 10.191 39.369 -10.571 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.970 38.354 -12.854 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.228 38.169 -12.817 1.00 0.00 H new ATOM 0 HG2 GLU A 31 11.725 40.840 -12.758 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.913 40.167 -14.158 1.00 0.00 H new ATOM 491 N THR A 32 12.136 36.693 -10.581 1.00 0.00 N ATOM 492 CA THR A 32 12.211 35.307 -10.130 1.00 0.00 C ATOM 493 C THR A 32 12.045 35.214 -8.607 1.00 0.00 C ATOM 494 O THR A 32 11.218 34.446 -8.119 1.00 0.00 O ATOM 495 CB THR A 32 13.551 34.707 -10.572 1.00 0.00 C ATOM 496 OG1 THR A 32 13.791 35.042 -11.923 1.00 0.00 O ATOM 497 CG2 THR A 32 13.507 33.186 -10.424 1.00 0.00 C ATOM 0 H THR A 32 12.974 37.025 -11.058 1.00 0.00 H new ATOM 0 HA THR A 32 11.397 34.740 -10.580 1.00 0.00 H new ATOM 0 HB THR A 32 14.351 35.107 -9.948 1.00 0.00 H new ATOM 0 HG1 THR A 32 14.648 34.661 -12.207 1.00 0.00 H new ATOM 0 HG21 THR A 32 14.461 32.762 -10.739 1.00 0.00 H new ATOM 0 HG22 THR A 32 13.321 32.927 -9.382 1.00 0.00 H new ATOM 0 HG23 THR A 32 12.708 32.783 -11.046 1.00 0.00 H new ATOM 505 N ARG A 33 12.835 35.988 -7.859 1.00 0.00 N ATOM 506 CA ARG A 33 12.792 35.966 -6.400 1.00 0.00 C ATOM 507 C ARG A 33 11.406 36.373 -5.895 1.00 0.00 C ATOM 508 O ARG A 33 10.839 35.707 -5.029 1.00 0.00 O ATOM 509 CB ARG A 33 13.884 36.901 -5.861 1.00 0.00 C ATOM 510 CG ARG A 33 13.627 37.222 -4.387 1.00 0.00 C ATOM 511 CD ARG A 33 14.919 37.708 -3.709 1.00 0.00 C ATOM 512 NE ARG A 33 15.794 38.435 -4.642 1.00 0.00 N ATOM 513 CZ ARG A 33 15.524 39.663 -5.117 1.00 0.00 C ATOM 514 NH1 ARG A 33 14.369 40.271 -4.812 1.00 0.00 N ATOM 515 NH2 ARG A 33 16.414 40.281 -5.902 1.00 0.00 N ATOM 0 H ARG A 33 13.516 36.641 -8.246 1.00 0.00 H new ATOM 0 HA ARG A 33 12.979 34.955 -6.038 1.00 0.00 H new ATOM 0 HB2 ARG A 33 14.862 36.432 -5.973 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.903 37.822 -6.443 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.856 37.988 -4.304 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.252 36.335 -3.876 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.666 38.356 -2.870 1.00 0.00 H new ATOM 0 HD3 ARG A 33 15.457 36.853 -3.300 1.00 0.00 H new ATOM 0 HE ARG A 33 16.655 37.981 -4.946 1.00 0.00 H new ATOM 0 HH11 ARG A 33 13.688 39.802 -4.215 1.00 0.00 H new ATOM 0 HH12 ARG A 33 14.172 41.203 -5.176 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.293 39.820 -6.138 1.00 0.00 H new ATOM 0 HH22 ARG A 33 16.214 41.213 -6.265 1.00 0.00 H new ATOM 529 N ASN A 34 10.863 37.466 -6.434 1.00 0.00 N ATOM 530 CA ASN A 34 9.552 37.955 -6.032 1.00 0.00 C ATOM 531 C ASN A 34 8.490 36.902 -6.344 1.00 0.00 C ATOM 532 O ASN A 34 7.588 36.679 -5.540 1.00 0.00 O ATOM 533 CB ASN A 34 9.252 39.270 -6.760 1.00 0.00 C ATOM 534 CG ASN A 34 10.038 40.432 -6.150 1.00 0.00 C ATOM 535 OD1 ASN A 34 9.517 41.162 -5.313 1.00 0.00 O ATOM 536 ND2 ASN A 34 11.292 40.598 -6.571 1.00 0.00 N ATOM 0 H ASN A 34 11.317 38.029 -7.153 1.00 0.00 H new ATOM 0 HA ASN A 34 9.541 38.143 -4.958 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.506 39.170 -7.815 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.184 39.482 -6.707 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.860 41.357 -6.195 1.00 0.00 H new ATOM 0 HD22 ASN A 34 11.683 39.966 -7.269 1.00 0.00 H new ATOM 543 N ALA A 35 8.599 36.252 -7.511 1.00 0.00 N ATOM 544 CA ALA A 35 7.649 35.224 -7.919 1.00 0.00 C ATOM 545 C ALA A 35 7.659 34.069 -6.916 1.00 0.00 C ATOM 546 O ALA A 35 6.605 33.539 -6.584 1.00 0.00 O ATOM 547 CB ALA A 35 8.002 34.726 -9.320 1.00 0.00 C ATOM 0 H ALA A 35 9.342 36.426 -8.188 1.00 0.00 H new ATOM 0 HA ALA A 35 6.645 35.648 -7.940 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.291 33.958 -9.623 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.959 35.558 -10.023 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.008 34.307 -9.314 1.00 0.00 H new ATOM 553 N VAL A 36 8.845 33.679 -6.434 1.00 0.00 N ATOM 554 CA VAL A 36 8.964 32.597 -5.465 1.00 0.00 C ATOM 555 C VAL A 36 8.268 32.996 -4.162 1.00 0.00 C ATOM 556 O VAL A 36 7.410 32.262 -3.670 1.00 0.00 O ATOM 557 CB VAL A 36 10.449 32.270 -5.232 1.00 0.00 C ATOM 558 CG1 VAL A 36 10.611 31.400 -3.980 1.00 0.00 C ATOM 559 CG2 VAL A 36 11.000 31.510 -6.441 1.00 0.00 C ATOM 0 H VAL A 36 9.734 34.101 -6.703 1.00 0.00 H new ATOM 0 HA VAL A 36 8.478 31.700 -5.849 1.00 0.00 H new ATOM 0 HB VAL A 36 10.996 33.203 -5.095 1.00 0.00 H new ATOM 0 HG11 VAL A 36 11.667 31.176 -3.827 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.224 31.935 -3.113 1.00 0.00 H new ATOM 0 HG13 VAL A 36 10.058 30.470 -4.109 1.00 0.00 H new ATOM 0 HG21 VAL A 36 12.052 31.278 -6.276 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.441 30.584 -6.574 1.00 0.00 H new ATOM 0 HG23 VAL A 36 10.900 32.126 -7.335 1.00 0.00 H new ATOM 569 N TRP A 37 8.637 34.156 -3.601 1.00 0.00 N ATOM 570 CA TRP A 37 8.052 34.627 -2.349 1.00 0.00 C ATOM 571 C TRP A 37 6.539 34.800 -2.493 1.00 0.00 C ATOM 572 O TRP A 37 5.800 34.573 -1.532 1.00 0.00 O ATOM 573 CB TRP A 37 8.712 35.946 -1.933 1.00 0.00 C ATOM 574 CG TRP A 37 10.163 35.837 -1.567 1.00 0.00 C ATOM 575 CD1 TRP A 37 11.141 36.639 -2.023 1.00 0.00 C ATOM 576 CD2 TRP A 37 10.830 34.890 -0.670 1.00 0.00 C ATOM 577 NE1 TRP A 37 12.359 36.280 -1.500 1.00 0.00 N ATOM 578 CE2 TRP A 37 12.230 35.195 -0.655 1.00 0.00 C ATOM 579 CE3 TRP A 37 10.409 33.802 0.137 1.00 0.00 C ATOM 580 CZ2 TRP A 37 13.150 34.464 0.103 1.00 0.00 C ATOM 581 CZ3 TRP A 37 11.336 33.064 0.902 1.00 0.00 C ATOM 582 CH2 TRP A 37 12.702 33.393 0.879 1.00 0.00 C ATOM 0 H TRP A 37 9.338 34.781 -3.998 1.00 0.00 H new ATOM 0 HA TRP A 37 8.232 33.884 -1.572 1.00 0.00 H new ATOM 0 HB2 TRP A 37 8.611 36.660 -2.750 1.00 0.00 H new ATOM 0 HB3 TRP A 37 8.167 36.356 -1.082 1.00 0.00 H new ATOM 0 HD1 TRP A 37 10.989 37.458 -2.710 1.00 0.00 H new ATOM 0 HE1 TRP A 37 13.240 36.751 -1.707 1.00 0.00 H new ATOM 0 HE3 TRP A 37 9.363 33.535 0.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 14.198 34.725 0.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 10.993 32.240 1.510 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.406 32.817 1.462 1.00 0.00 H new ATOM 593 N ALA A 38 6.079 35.199 -3.683 1.00 0.00 N ATOM 594 CA ALA A 38 4.660 35.384 -3.938 1.00 0.00 C ATOM 595 C ALA A 38 3.958 34.025 -3.970 1.00 0.00 C ATOM 596 O ALA A 38 3.034 33.797 -3.201 1.00 0.00 O ATOM 597 CB ALA A 38 4.469 36.128 -5.261 1.00 0.00 C ATOM 0 H ALA A 38 6.678 35.399 -4.484 1.00 0.00 H new ATOM 0 HA ALA A 38 4.218 35.979 -3.139 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.404 36.266 -5.451 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.957 37.101 -5.205 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.910 35.548 -6.072 1.00 0.00 H new ATOM 603 N ALA A 39 4.406 33.133 -4.865 1.00 0.00 N ATOM 604 CA ALA A 39 3.821 31.804 -5.023 1.00 0.00 C ATOM 605 C ALA A 39 3.697 31.094 -3.674 1.00 0.00 C ATOM 606 O ALA A 39 2.665 30.485 -3.387 1.00 0.00 O ATOM 607 CB ALA A 39 4.700 30.986 -5.974 1.00 0.00 C ATOM 0 H ALA A 39 5.185 33.318 -5.498 1.00 0.00 H new ATOM 0 HA ALA A 39 2.818 31.903 -5.438 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.273 29.991 -6.099 1.00 0.00 H new ATOM 0 HB2 ALA A 39 4.750 31.484 -6.942 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.704 30.900 -5.558 1.00 0.00 H new ATOM 613 N ILE A 40 4.753 31.176 -2.855 1.00 0.00 N ATOM 614 CA ILE A 40 4.791 30.541 -1.543 1.00 0.00 C ATOM 615 C ILE A 40 3.548 30.909 -0.715 1.00 0.00 C ATOM 616 O ILE A 40 2.995 30.053 -0.023 1.00 0.00 O ATOM 617 CB ILE A 40 6.097 30.967 -0.833 1.00 0.00 C ATOM 618 CG1 ILE A 40 7.242 30.059 -1.311 1.00 0.00 C ATOM 619 CG2 ILE A 40 5.952 30.855 0.694 1.00 0.00 C ATOM 620 CD1 ILE A 40 8.598 30.635 -0.891 1.00 0.00 C ATOM 0 H ILE A 40 5.604 31.687 -3.089 1.00 0.00 H new ATOM 0 HA ILE A 40 4.779 29.457 -1.654 1.00 0.00 H new ATOM 0 HB ILE A 40 6.312 32.007 -1.080 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.120 29.060 -0.893 1.00 0.00 H new ATOM 0 HG13 ILE A 40 7.204 29.957 -2.396 1.00 0.00 H new ATOM 0 HG21 ILE A 40 6.883 31.160 1.171 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.143 31.503 1.031 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.727 29.823 0.963 1.00 0.00 H new ATOM 0 HD11 ILE A 40 9.396 29.978 -1.238 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.725 31.624 -1.331 1.00 0.00 H new ATOM 0 HD13 ILE A 40 8.639 30.713 0.195 1.00 0.00 H new ATOM 632 N LYS A 41 3.123 32.182 -0.778 1.00 0.00 N ATOM 633 CA LYS A 41 1.989 32.665 0.013 1.00 0.00 C ATOM 634 C LYS A 41 0.697 32.687 -0.810 1.00 0.00 C ATOM 635 O LYS A 41 -0.391 32.715 -0.240 1.00 0.00 O ATOM 636 CB LYS A 41 2.304 34.076 0.522 1.00 0.00 C ATOM 637 CG LYS A 41 3.654 34.087 1.242 1.00 0.00 C ATOM 638 CD LYS A 41 3.906 35.476 1.839 1.00 0.00 C ATOM 639 CE LYS A 41 5.396 35.642 2.149 1.00 0.00 C ATOM 640 NZ LYS A 41 6.172 35.894 0.920 1.00 0.00 N ATOM 0 H LYS A 41 3.551 32.893 -1.371 1.00 0.00 H new ATOM 0 HA LYS A 41 1.836 31.985 0.851 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.323 34.776 -0.313 1.00 0.00 H new ATOM 0 HB3 LYS A 41 1.519 34.410 1.200 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.664 33.334 2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.452 33.829 0.545 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.582 36.247 1.140 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.319 35.603 2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.535 36.468 2.846 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.770 34.744 2.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.148 35.559 1.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.736 35.387 0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.180 36.914 0.718 1.00 0.00 H new ATOM 654 N GLU A 42 0.812 32.687 -2.141 1.00 0.00 N ATOM 655 CA GLU A 42 -0.347 32.748 -3.015 1.00 0.00 C ATOM 656 C GLU A 42 -1.062 31.406 -2.988 1.00 0.00 C ATOM 657 O GLU A 42 -2.272 31.348 -2.781 1.00 0.00 O ATOM 658 CB GLU A 42 0.104 33.117 -4.433 1.00 0.00 C ATOM 659 CG GLU A 42 -1.113 33.308 -5.347 1.00 0.00 C ATOM 660 CD GLU A 42 -1.283 32.120 -6.282 1.00 0.00 C ATOM 661 OE1 GLU A 42 -0.458 32.009 -7.213 1.00 0.00 O ATOM 662 OE2 GLU A 42 -2.230 31.338 -6.053 1.00 0.00 O ATOM 0 H GLU A 42 1.705 32.645 -2.632 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.043 33.514 -2.673 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.695 34.033 -4.407 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.748 32.333 -4.832 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.011 33.431 -4.742 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.995 34.221 -5.931 1.00 0.00 H new ATOM 669 N LEU A 43 -0.301 30.327 -3.186 1.00 0.00 N ATOM 670 CA LEU A 43 -0.848 28.989 -3.142 1.00 0.00 C ATOM 671 C LEU A 43 -1.040 28.600 -1.673 1.00 0.00 C ATOM 672 O LEU A 43 -2.089 28.890 -1.098 1.00 0.00 O ATOM 673 CB LEU A 43 0.103 28.037 -3.895 1.00 0.00 C ATOM 674 CG LEU A 43 -0.451 26.600 -3.913 1.00 0.00 C ATOM 675 CD1 LEU A 43 -1.734 26.539 -4.748 1.00 0.00 C ATOM 676 CD2 LEU A 43 0.595 25.667 -4.525 1.00 0.00 C ATOM 0 H LEU A 43 0.700 30.365 -3.379 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.819 28.929 -3.634 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.241 28.390 -4.917 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.084 28.046 -3.419 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.676 26.290 -2.892 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.116 25.518 -4.753 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.481 27.204 -4.316 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.518 26.851 -5.770 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.209 24.648 -4.541 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.816 25.987 -5.543 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.506 25.701 -3.928 1.00 0.00 H new ATOM 688 N HIS A 44 -0.026 27.957 -1.075 1.00 0.00 N ATOM 689 CA HIS A 44 -0.050 27.522 0.322 1.00 0.00 C ATOM 690 C HIS A 44 1.085 26.524 0.552 1.00 0.00 C ATOM 691 O HIS A 44 0.862 25.323 0.644 1.00 0.00 O ATOM 692 CB HIS A 44 -1.396 26.893 0.718 1.00 0.00 C ATOM 693 CG HIS A 44 -2.007 25.987 -0.334 1.00 0.00 C ATOM 694 ND1 HIS A 44 -3.054 26.390 -1.156 1.00 0.00 N ATOM 695 CD2 HIS A 44 -1.753 24.690 -0.709 1.00 0.00 C ATOM 696 CE1 HIS A 44 -3.352 25.347 -1.954 1.00 0.00 C ATOM 697 NE2 HIS A 44 -2.593 24.274 -1.730 1.00 0.00 N ATOM 0 H HIS A 44 0.842 27.724 -1.557 1.00 0.00 H new ATOM 0 HA HIS A 44 0.084 28.402 0.951 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.258 26.320 1.635 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.102 27.692 0.944 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -3.510 27.303 -1.155 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.991 24.069 -0.262 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -4.130 25.377 -2.702 1.00 0.00 H new ATOM 705 N TYR A 45 2.303 27.037 0.644 1.00 0.00 N ATOM 706 CA TYR A 45 3.482 26.206 0.850 1.00 0.00 C ATOM 707 C TYR A 45 3.466 25.627 2.265 1.00 0.00 C ATOM 708 O TYR A 45 3.164 26.337 3.222 1.00 0.00 O ATOM 709 CB TYR A 45 4.735 27.057 0.633 1.00 0.00 C ATOM 710 CG TYR A 45 6.022 26.377 1.066 1.00 0.00 C ATOM 711 CD1 TYR A 45 6.328 25.075 0.617 1.00 0.00 C ATOM 712 CD2 TYR A 45 6.916 27.049 1.920 1.00 0.00 C ATOM 713 CE1 TYR A 45 7.520 24.454 1.030 1.00 0.00 C ATOM 714 CE2 TYR A 45 8.108 26.425 2.325 1.00 0.00 C ATOM 715 CZ TYR A 45 8.409 25.128 1.880 1.00 0.00 C ATOM 716 OH TYR A 45 9.566 24.524 2.277 1.00 0.00 O ATOM 0 H TYR A 45 2.502 28.035 0.579 1.00 0.00 H new ATOM 0 HA TYR A 45 3.483 25.379 0.140 1.00 0.00 H new ATOM 0 HB2 TYR A 45 4.809 27.315 -0.424 1.00 0.00 H new ATOM 0 HB3 TYR A 45 4.627 27.992 1.182 1.00 0.00 H new ATOM 0 HD1 TYR A 45 5.648 24.556 -0.043 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.686 28.046 2.265 1.00 0.00 H new ATOM 0 HE1 TYR A 45 7.752 23.455 0.692 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.793 26.944 2.979 1.00 0.00 H new ATOM 0 HH TYR A 45 10.067 25.129 2.863 1.00 0.00 H new