USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 435 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 ASN : amide:sc= -3.05! K(o=-4.1!,f=-8.1) USER MOD Set 1.2: A 45 ASN :FLIP amide:sc= -1.04 F(o=-4.7,f=-4.1) USER MOD Single : A 10 SER OG : rot 180:sc= -0.218 USER MOD Single : A 16 CYS SG : rot 180:sc= -2.68 USER MOD Single : A 17 SER OG : rot -79:sc= 0.992 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -109:sc= -1.97 (180deg=-4.25!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.322 X(o=-0.32,f=-0.066) USER MOD Single : A 31 SER OG : rot -75:sc= 0.924 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -125:sc= -0.56 (180deg=-3.14!) USER MOD Single : A 42 MET CE :methyl -148:sc= -0.0621 (180deg=-0.382) USER MOD Single : A 46 THR OG1 : rot -146:sc= 0.564 USER MOD Single : A 51 LYS NZ :NH3+ -134:sc= 1.38 (180deg=-2.08!) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.25 F(o=-2.7,f=-0.25) USER MOD Single : A 54 TYR OH : rot -54:sc= 0.246 USER MOD Single : A 56 LYS NZ :NH3+ -157:sc= -0.0818 (180deg=-0.502) USER MOD Single : A 57 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0691) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.129) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 0.027 0.860 -0.424 1.00 0.00 N ATOM 86 CA PRO A 8 0.437 2.006 0.448 1.00 0.00 C ATOM 87 C PRO A 8 0.042 3.362 -0.199 1.00 0.00 C ATOM 88 O PRO A 8 -0.463 3.360 -1.305 1.00 0.00 O ATOM 89 CB PRO A 8 1.962 1.793 0.618 1.00 0.00 C ATOM 90 CG PRO A 8 2.131 0.274 0.405 1.00 0.00 C ATOM 91 CD PRO A 8 1.198 0.006 -0.769 1.00 0.00 C ATOM 0 HA PRO A 8 -0.060 2.039 1.417 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.533 2.368 -0.111 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.304 2.102 1.606 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.162 0.008 0.174 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.846 -0.295 1.290 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.646 0.290 -1.721 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.928 -1.047 -0.846 1.00 0.00 H new ATOM 99 N PRO A 9 0.265 4.473 0.478 1.00 0.00 N ATOM 100 CA PRO A 9 0.041 5.846 -0.077 1.00 0.00 C ATOM 101 C PRO A 9 0.532 6.080 -1.524 1.00 0.00 C ATOM 102 O PRO A 9 1.155 5.231 -2.131 1.00 0.00 O ATOM 103 CB PRO A 9 0.719 6.769 0.968 1.00 0.00 C ATOM 104 CG PRO A 9 1.646 5.822 1.763 1.00 0.00 C ATOM 105 CD PRO A 9 0.786 4.564 1.872 1.00 0.00 C ATOM 0 HA PRO A 9 -1.023 6.046 -0.205 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.283 7.568 0.487 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.017 7.244 1.617 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.583 5.633 1.240 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.903 6.228 2.741 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.368 3.687 2.156 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.012 4.669 2.607 1.00 0.00 H new ATOM 113 N SER A 10 0.232 7.254 -2.021 1.00 0.00 N ATOM 114 CA SER A 10 0.627 7.642 -3.412 1.00 0.00 C ATOM 115 C SER A 10 1.802 8.627 -3.405 1.00 0.00 C ATOM 116 O SER A 10 2.798 8.403 -4.063 1.00 0.00 O ATOM 117 CB SER A 10 -0.604 8.276 -4.108 1.00 0.00 C ATOM 118 OG SER A 10 -1.000 9.348 -3.260 1.00 0.00 O ATOM 0 H SER A 10 -0.280 7.974 -1.512 1.00 0.00 H new ATOM 0 HA SER A 10 0.954 6.755 -3.955 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.351 8.636 -5.105 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.408 7.549 -4.226 1.00 0.00 H new ATOM 0 HG SER A 10 -1.781 9.798 -3.645 1.00 0.00 H new ATOM 124 N ALA A 11 1.617 9.672 -2.644 1.00 0.00 N ATOM 125 CA ALA A 11 2.583 10.792 -2.448 1.00 0.00 C ATOM 126 C ALA A 11 1.713 11.959 -1.988 1.00 0.00 C ATOM 127 O ALA A 11 2.117 12.742 -1.151 1.00 0.00 O ATOM 128 CB ALA A 11 3.278 11.203 -3.746 1.00 0.00 C ATOM 0 H ALA A 11 0.760 9.800 -2.107 1.00 0.00 H new ATOM 0 HA ALA A 11 3.368 10.501 -1.749 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.969 12.021 -3.545 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.829 10.353 -4.149 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.532 11.528 -4.471 1.00 0.00 H new ATOM 134 N PHE A 12 0.527 12.040 -2.548 1.00 0.00 N ATOM 135 CA PHE A 12 -0.392 13.134 -2.168 1.00 0.00 C ATOM 136 C PHE A 12 -1.239 12.618 -1.017 1.00 0.00 C ATOM 137 O PHE A 12 -2.021 13.351 -0.459 1.00 0.00 O ATOM 138 CB PHE A 12 -1.211 13.520 -3.416 1.00 0.00 C ATOM 139 CG PHE A 12 -2.652 13.071 -3.640 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.667 13.484 -2.803 1.00 0.00 C ATOM 141 CD2 PHE A 12 -2.951 12.275 -4.720 1.00 0.00 C ATOM 142 CE1 PHE A 12 -4.963 13.109 -3.039 1.00 0.00 C ATOM 143 CE2 PHE A 12 -4.252 11.899 -4.961 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.265 12.312 -4.121 1.00 0.00 C ATOM 0 H PHE A 12 0.167 11.392 -3.249 1.00 0.00 H new ATOM 0 HA PHE A 12 0.117 14.037 -1.832 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.217 14.609 -3.456 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.642 13.173 -4.278 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.438 14.109 -1.953 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.163 11.944 -5.380 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.749 13.439 -2.376 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.482 11.277 -5.813 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.286 12.013 -4.310 1.00 0.00 H new ATOM 154 N PHE A 13 -1.056 11.369 -0.672 1.00 0.00 N ATOM 155 CA PHE A 13 -1.844 10.787 0.449 1.00 0.00 C ATOM 156 C PHE A 13 -1.345 11.481 1.733 1.00 0.00 C ATOM 157 O PHE A 13 -2.131 11.821 2.595 1.00 0.00 O ATOM 158 CB PHE A 13 -1.589 9.273 0.498 1.00 0.00 C ATOM 159 CG PHE A 13 -2.583 8.630 1.481 1.00 0.00 C ATOM 160 CD1 PHE A 13 -2.406 8.729 2.849 1.00 0.00 C ATOM 161 CD2 PHE A 13 -3.685 7.948 0.996 1.00 0.00 C ATOM 162 CE1 PHE A 13 -3.321 8.162 3.714 1.00 0.00 C ATOM 163 CE2 PHE A 13 -4.598 7.381 1.860 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.415 7.485 3.222 1.00 0.00 C ATOM 0 H PHE A 13 -0.397 10.731 -1.118 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.917 10.939 0.332 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.707 8.839 -0.495 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.565 9.074 0.813 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.547 9.253 3.243 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.832 7.859 -0.070 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.178 8.250 4.781 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.457 6.855 1.469 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.126 7.038 3.901 1.00 0.00 H new ATOM 174 N LEU A 14 -0.051 11.687 1.831 1.00 0.00 N ATOM 175 CA LEU A 14 0.509 12.356 3.049 1.00 0.00 C ATOM 176 C LEU A 14 -0.117 13.767 3.048 1.00 0.00 C ATOM 177 O LEU A 14 -0.796 14.174 3.967 1.00 0.00 O ATOM 178 CB LEU A 14 2.061 12.447 2.942 1.00 0.00 C ATOM 179 CG LEU A 14 2.827 11.076 2.837 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.335 10.030 3.866 1.00 0.00 C ATOM 181 CD2 LEU A 14 2.832 10.483 1.409 1.00 0.00 C ATOM 0 H LEU A 14 0.636 11.423 1.125 1.00 0.00 H new ATOM 0 HA LEU A 14 0.284 11.810 3.965 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.310 13.048 2.067 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.435 12.983 3.814 1.00 0.00 H new ATOM 0 HG LEU A 14 3.860 11.319 3.084 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.900 9.106 3.744 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.482 10.415 4.875 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.276 9.831 3.704 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.377 9.539 1.409 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.806 10.310 1.083 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.317 11.181 0.727 1.00 0.00 H new ATOM 193 N PHE A 15 0.142 14.476 1.983 1.00 0.00 N ATOM 194 CA PHE A 15 -0.388 15.866 1.787 1.00 0.00 C ATOM 195 C PHE A 15 -1.890 15.918 2.194 1.00 0.00 C ATOM 196 O PHE A 15 -2.335 16.767 2.945 1.00 0.00 O ATOM 197 CB PHE A 15 -0.096 16.167 0.293 1.00 0.00 C ATOM 198 CG PHE A 15 -0.968 17.232 -0.386 1.00 0.00 C ATOM 199 CD1 PHE A 15 -0.800 18.582 -0.139 1.00 0.00 C ATOM 200 CD2 PHE A 15 -1.936 16.817 -1.288 1.00 0.00 C ATOM 201 CE1 PHE A 15 -1.593 19.505 -0.795 1.00 0.00 C ATOM 202 CE2 PHE A 15 -2.725 17.736 -1.940 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.554 19.081 -1.695 1.00 0.00 C ATOM 0 H PHE A 15 0.719 14.141 1.212 1.00 0.00 H new ATOM 0 HA PHE A 15 0.075 16.630 2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.946 16.477 0.207 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.199 15.237 -0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.051 18.915 0.565 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.072 15.763 -1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.462 20.560 -0.604 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.476 17.404 -2.642 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.171 19.805 -2.206 1.00 0.00 H new ATOM 213 N CYS A 16 -2.612 14.968 1.663 1.00 0.00 N ATOM 214 CA CYS A 16 -4.076 14.810 1.909 1.00 0.00 C ATOM 215 C CYS A 16 -4.392 14.708 3.396 1.00 0.00 C ATOM 216 O CYS A 16 -5.295 15.366 3.859 1.00 0.00 O ATOM 217 CB CYS A 16 -4.604 13.543 1.220 1.00 0.00 C ATOM 218 SG CYS A 16 -6.370 13.211 1.444 1.00 0.00 S ATOM 0 H CYS A 16 -2.226 14.261 1.038 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.560 15.697 1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.399 13.619 0.152 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.041 12.687 1.592 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.690 12.120 0.814 1.00 0.00 H new ATOM 223 N SER A 17 -3.665 13.889 4.112 1.00 0.00 N ATOM 224 CA SER A 17 -3.922 13.742 5.579 1.00 0.00 C ATOM 225 C SER A 17 -3.872 15.108 6.283 1.00 0.00 C ATOM 226 O SER A 17 -4.661 15.396 7.162 1.00 0.00 O ATOM 227 CB SER A 17 -2.869 12.798 6.209 1.00 0.00 C ATOM 228 OG SER A 17 -1.631 13.489 6.233 1.00 0.00 O ATOM 0 H SER A 17 -2.905 13.316 3.746 1.00 0.00 H new ATOM 0 HA SER A 17 -4.918 13.318 5.709 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.167 12.512 7.218 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.783 11.879 5.629 1.00 0.00 H new ATOM 0 HG SER A 17 -1.221 13.457 5.343 1.00 0.00 H new ATOM 234 N GLU A 18 -2.922 15.897 5.849 1.00 0.00 N ATOM 235 CA GLU A 18 -2.715 17.264 6.409 1.00 0.00 C ATOM 236 C GLU A 18 -3.917 18.167 6.041 1.00 0.00 C ATOM 237 O GLU A 18 -4.176 19.169 6.679 1.00 0.00 O ATOM 238 CB GLU A 18 -1.402 17.788 5.821 1.00 0.00 C ATOM 239 CG GLU A 18 -0.957 19.059 6.557 1.00 0.00 C ATOM 240 CD GLU A 18 0.410 19.520 6.010 1.00 0.00 C ATOM 241 OE1 GLU A 18 1.357 18.768 6.186 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.437 20.602 5.445 1.00 0.00 O ATOM 0 H GLU A 18 -2.266 15.642 5.111 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.652 17.254 7.497 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.629 17.024 5.902 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.530 18.001 4.760 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.698 19.847 6.424 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.886 18.866 7.627 1.00 0.00 H new ATOM 249 N TYR A 19 -4.606 17.755 5.009 1.00 0.00 N ATOM 250 CA TYR A 19 -5.809 18.487 4.491 1.00 0.00 C ATOM 251 C TYR A 19 -7.147 17.982 5.035 1.00 0.00 C ATOM 252 O TYR A 19 -8.068 18.757 5.200 1.00 0.00 O ATOM 253 CB TYR A 19 -5.856 18.370 2.962 1.00 0.00 C ATOM 254 CG TYR A 19 -5.199 19.591 2.337 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.842 19.764 2.492 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.929 20.522 1.629 1.00 0.00 C ATOM 257 CE1 TYR A 19 -3.214 20.849 1.942 1.00 0.00 C ATOM 258 CE2 TYR A 19 -5.300 21.610 1.074 1.00 0.00 C ATOM 259 CZ TYR A 19 -3.936 21.786 1.228 1.00 0.00 C ATOM 260 OH TYR A 19 -3.295 22.877 0.677 1.00 0.00 O ATOM 0 H TYR A 19 -4.378 16.911 4.483 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.690 19.516 4.831 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.343 17.464 2.641 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.889 18.288 2.625 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.269 19.039 3.051 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.995 20.396 1.511 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.148 20.973 2.067 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.874 22.333 0.514 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.948 23.437 0.207 1.00 0.00 H new ATOM 270 N ARG A 20 -7.211 16.699 5.279 1.00 0.00 N ATOM 271 CA ARG A 20 -8.429 16.012 5.809 1.00 0.00 C ATOM 272 C ARG A 20 -9.343 16.956 6.613 1.00 0.00 C ATOM 273 O ARG A 20 -10.461 17.170 6.194 1.00 0.00 O ATOM 274 CB ARG A 20 -7.973 14.779 6.677 1.00 0.00 C ATOM 275 CG ARG A 20 -8.783 13.550 6.199 1.00 0.00 C ATOM 276 CD ARG A 20 -8.468 12.266 7.001 1.00 0.00 C ATOM 277 NE ARG A 20 -7.161 11.676 6.553 1.00 0.00 N ATOM 278 CZ ARG A 20 -6.267 11.221 7.399 1.00 0.00 C ATOM 279 NH1 ARG A 20 -6.583 10.996 8.648 1.00 0.00 N ATOM 280 NH2 ARG A 20 -5.062 10.993 6.959 1.00 0.00 N ATOM 0 H ARG A 20 -6.426 16.067 5.124 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.029 15.672 4.965 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.904 14.602 6.561 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.152 14.968 7.736 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.847 13.770 6.280 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.574 13.373 5.144 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.425 12.496 8.066 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.268 11.539 6.864 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.961 11.627 5.554 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.533 11.174 8.974 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.879 10.642 9.296 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.835 11.168 5.980 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.346 10.639 7.593 1.00 0.00 H new ATOM 294 N PRO A 21 -8.883 17.514 7.714 1.00 0.00 N ATOM 295 CA PRO A 21 -9.700 18.458 8.530 1.00 0.00 C ATOM 296 C PRO A 21 -10.165 19.687 7.720 1.00 0.00 C ATOM 297 O PRO A 21 -11.335 20.013 7.686 1.00 0.00 O ATOM 298 CB PRO A 21 -8.777 18.807 9.705 1.00 0.00 C ATOM 299 CG PRO A 21 -7.360 18.629 9.108 1.00 0.00 C ATOM 300 CD PRO A 21 -7.521 17.338 8.305 1.00 0.00 C ATOM 0 HA PRO A 21 -10.641 18.025 8.870 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.941 19.826 10.057 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.941 18.146 10.556 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.073 19.470 8.477 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.598 18.537 9.882 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.753 17.235 7.539 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.461 16.453 8.938 1.00 0.00 H new ATOM 308 N LYS A 22 -9.203 20.319 7.101 1.00 0.00 N ATOM 309 CA LYS A 22 -9.430 21.541 6.265 1.00 0.00 C ATOM 310 C LYS A 22 -10.547 21.447 5.205 1.00 0.00 C ATOM 311 O LYS A 22 -11.290 22.393 5.030 1.00 0.00 O ATOM 312 CB LYS A 22 -8.106 21.899 5.553 1.00 0.00 C ATOM 313 CG LYS A 22 -8.155 23.370 5.067 1.00 0.00 C ATOM 314 CD LYS A 22 -6.941 23.739 4.168 1.00 0.00 C ATOM 315 CE LYS A 22 -5.578 23.454 4.843 1.00 0.00 C ATOM 316 NZ LYS A 22 -5.269 21.995 4.817 1.00 0.00 N ATOM 0 H LYS A 22 -8.227 20.026 7.142 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.767 22.306 6.964 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.266 21.759 6.234 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.945 21.231 4.707 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.078 23.536 4.512 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.179 24.034 5.931 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.003 23.177 3.236 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.997 24.796 3.908 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.791 24.006 4.330 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.596 23.808 5.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.348 21.606 5.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.942 21.509 4.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.301 21.851 4.464 1.00 0.00 H new ATOM 330 N ILE A 23 -10.666 20.325 4.538 1.00 0.00 N ATOM 331 CA ILE A 23 -11.731 20.206 3.489 1.00 0.00 C ATOM 332 C ILE A 23 -12.983 19.631 4.085 1.00 0.00 C ATOM 333 O ILE A 23 -14.062 19.761 3.555 1.00 0.00 O ATOM 334 CB ILE A 23 -11.260 19.300 2.313 1.00 0.00 C ATOM 335 CG1 ILE A 23 -10.157 18.295 2.737 1.00 0.00 C ATOM 336 CG2 ILE A 23 -10.754 20.225 1.197 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.970 17.269 1.613 1.00 0.00 C ATOM 0 H ILE A 23 -10.083 19.498 4.670 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.933 21.205 3.104 1.00 0.00 H new ATOM 0 HB ILE A 23 -12.097 18.692 1.971 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.221 18.820 2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.438 17.794 3.663 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -10.414 19.625 0.353 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.562 20.881 0.874 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.926 20.827 1.571 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.197 16.555 1.897 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.908 16.740 1.444 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.672 17.782 0.698 1.00 0.00 H new ATOM 349 N LYS A 24 -12.773 18.995 5.188 1.00 0.00 N ATOM 350 CA LYS A 24 -13.877 18.365 5.946 1.00 0.00 C ATOM 351 C LYS A 24 -14.532 19.417 6.861 1.00 0.00 C ATOM 352 O LYS A 24 -15.576 19.189 7.443 1.00 0.00 O ATOM 353 CB LYS A 24 -13.250 17.246 6.714 1.00 0.00 C ATOM 354 CG LYS A 24 -14.338 16.496 7.539 1.00 0.00 C ATOM 355 CD LYS A 24 -14.056 14.986 7.644 1.00 0.00 C ATOM 356 CE LYS A 24 -12.718 14.682 8.334 1.00 0.00 C ATOM 357 NZ LYS A 24 -12.578 13.204 8.484 1.00 0.00 N ATOM 0 H LYS A 24 -11.852 18.880 5.612 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.671 17.979 5.307 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.758 16.554 6.030 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.481 17.636 7.380 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.390 16.924 8.540 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.312 16.650 7.075 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -14.863 14.507 8.198 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -14.053 14.550 6.645 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.891 15.082 7.747 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.678 15.166 9.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.674 12.986 8.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.362 12.838 9.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.600 12.756 7.546 1.00 0.00 H new ATOM 371 N GLY A 25 -13.877 20.544 6.941 1.00 0.00 N ATOM 372 CA GLY A 25 -14.350 21.689 7.775 1.00 0.00 C ATOM 373 C GLY A 25 -15.020 22.726 6.867 1.00 0.00 C ATOM 374 O GLY A 25 -15.944 23.401 7.276 1.00 0.00 O ATOM 0 H GLY A 25 -13.004 20.724 6.446 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -15.054 21.339 8.530 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.511 22.140 8.306 1.00 0.00 H new ATOM 378 N GLU A 26 -14.526 22.809 5.658 1.00 0.00 N ATOM 379 CA GLU A 26 -15.066 23.768 4.650 1.00 0.00 C ATOM 380 C GLU A 26 -16.047 23.077 3.691 1.00 0.00 C ATOM 381 O GLU A 26 -17.057 23.642 3.325 1.00 0.00 O ATOM 382 CB GLU A 26 -13.905 24.345 3.838 1.00 0.00 C ATOM 383 CG GLU A 26 -12.909 25.041 4.778 1.00 0.00 C ATOM 384 CD GLU A 26 -11.723 25.587 3.966 1.00 0.00 C ATOM 385 OE1 GLU A 26 -11.033 24.767 3.379 1.00 0.00 O ATOM 386 OE2 GLU A 26 -11.568 26.798 3.974 1.00 0.00 O ATOM 0 H GLU A 26 -13.752 22.237 5.321 1.00 0.00 H new ATOM 0 HA GLU A 26 -15.598 24.558 5.180 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.404 23.549 3.287 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -14.281 25.055 3.102 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -13.403 25.854 5.309 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -12.553 24.338 5.531 1.00 0.00 H new ATOM 393 N HIS A 27 -15.699 21.871 3.325 1.00 0.00 N ATOM 394 CA HIS A 27 -16.525 21.047 2.390 1.00 0.00 C ATOM 395 C HIS A 27 -16.849 19.679 3.014 1.00 0.00 C ATOM 396 O HIS A 27 -16.308 18.669 2.613 1.00 0.00 O ATOM 397 CB HIS A 27 -15.724 20.887 1.077 1.00 0.00 C ATOM 398 CG HIS A 27 -15.270 22.283 0.636 1.00 0.00 C ATOM 399 ND1 HIS A 27 -16.017 23.177 0.080 1.00 0.00 N ATOM 400 CD2 HIS A 27 -14.028 22.886 0.734 1.00 0.00 C ATOM 401 CE1 HIS A 27 -15.321 24.242 -0.154 1.00 0.00 C ATOM 402 NE2 HIS A 27 -14.075 24.106 0.237 1.00 0.00 N ATOM 0 H HIS A 27 -14.849 21.408 3.646 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.478 21.537 2.188 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -14.864 20.236 1.231 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -16.341 20.424 0.307 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -13.148 22.424 1.156 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -15.717 25.135 -0.615 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.318 24.787 0.171 1.00 0.00 H new ATOM 410 N PRO A 28 -17.726 19.673 3.989 1.00 0.00 N ATOM 411 CA PRO A 28 -18.234 18.418 4.609 1.00 0.00 C ATOM 412 C PRO A 28 -19.295 17.760 3.696 1.00 0.00 C ATOM 413 O PRO A 28 -20.298 17.251 4.161 1.00 0.00 O ATOM 414 CB PRO A 28 -18.769 18.903 5.953 1.00 0.00 C ATOM 415 CG PRO A 28 -19.374 20.282 5.575 1.00 0.00 C ATOM 416 CD PRO A 28 -18.317 20.886 4.617 1.00 0.00 C ATOM 0 HA PRO A 28 -17.491 17.632 4.743 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -19.519 18.226 6.363 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -17.979 18.994 6.699 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.344 20.176 5.088 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -19.525 20.909 6.454 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.769 21.547 3.878 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.570 21.471 5.153 1.00 0.00 H new ATOM 424 N GLY A 29 -19.016 17.797 2.416 1.00 0.00 N ATOM 425 CA GLY A 29 -19.918 17.213 1.391 1.00 0.00 C ATOM 426 C GLY A 29 -19.121 16.449 0.326 1.00 0.00 C ATOM 427 O GLY A 29 -19.643 16.206 -0.745 1.00 0.00 O ATOM 0 H GLY A 29 -18.172 18.223 2.034 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -20.630 16.540 1.869 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.497 18.006 0.917 1.00 0.00 H new ATOM 431 N LEU A 30 -17.895 16.092 0.633 1.00 0.00 N ATOM 432 CA LEU A 30 -17.060 15.348 -0.346 1.00 0.00 C ATOM 433 C LEU A 30 -17.034 13.860 0.035 1.00 0.00 C ATOM 434 O LEU A 30 -17.328 13.481 1.153 1.00 0.00 O ATOM 435 CB LEU A 30 -15.614 15.897 -0.332 1.00 0.00 C ATOM 436 CG LEU A 30 -15.499 17.427 -0.532 1.00 0.00 C ATOM 437 CD1 LEU A 30 -14.019 17.790 -0.794 1.00 0.00 C ATOM 438 CD2 LEU A 30 -16.406 17.989 -1.657 1.00 0.00 C ATOM 0 H LEU A 30 -17.441 16.288 1.525 1.00 0.00 H new ATOM 0 HA LEU A 30 -17.484 15.471 -1.342 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.149 15.633 0.618 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.043 15.398 -1.116 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.856 17.896 0.385 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -13.928 18.867 -0.936 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -13.413 17.484 0.059 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -13.671 17.275 -1.690 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.266 19.067 -1.733 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -16.141 17.521 -2.605 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -17.449 17.774 -1.425 1.00 0.00 H new ATOM 450 N SER A 31 -16.674 13.074 -0.940 1.00 0.00 N ATOM 451 CA SER A 31 -16.565 11.592 -0.821 1.00 0.00 C ATOM 452 C SER A 31 -15.117 11.221 -1.100 1.00 0.00 C ATOM 453 O SER A 31 -14.287 12.087 -1.282 1.00 0.00 O ATOM 454 CB SER A 31 -17.475 10.918 -1.862 1.00 0.00 C ATOM 455 OG SER A 31 -16.939 11.306 -3.118 1.00 0.00 O ATOM 0 H SER A 31 -16.437 13.422 -1.869 1.00 0.00 H new ATOM 0 HA SER A 31 -16.869 11.262 0.173 1.00 0.00 H new ATOM 0 HB2 SER A 31 -17.471 9.834 -1.748 1.00 0.00 H new ATOM 0 HB3 SER A 31 -18.509 11.246 -1.755 1.00 0.00 H new ATOM 0 HG SER A 31 -17.180 12.238 -3.303 1.00 0.00 H new ATOM 461 N ILE A 32 -14.845 9.945 -1.138 1.00 0.00 N ATOM 462 CA ILE A 32 -13.451 9.474 -1.412 1.00 0.00 C ATOM 463 C ILE A 32 -13.102 9.694 -2.892 1.00 0.00 C ATOM 464 O ILE A 32 -12.030 9.372 -3.364 1.00 0.00 O ATOM 465 CB ILE A 32 -13.395 7.987 -1.027 1.00 0.00 C ATOM 466 CG1 ILE A 32 -11.982 7.378 -1.223 1.00 0.00 C ATOM 467 CG2 ILE A 32 -14.408 7.158 -1.871 1.00 0.00 C ATOM 468 CD1 ILE A 32 -10.896 8.197 -0.495 1.00 0.00 C ATOM 0 H ILE A 32 -15.529 9.203 -0.991 1.00 0.00 H new ATOM 0 HA ILE A 32 -12.718 10.033 -0.831 1.00 0.00 H new ATOM 0 HB ILE A 32 -13.653 7.938 0.031 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -11.974 6.353 -0.852 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -11.750 7.333 -2.287 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -14.350 6.109 -1.581 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -15.418 7.528 -1.694 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -14.166 7.256 -2.929 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -9.922 7.736 -0.658 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -10.886 9.215 -0.885 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -11.112 8.220 0.573 1.00 0.00 H new ATOM 480 N GLY A 33 -14.064 10.254 -3.562 1.00 0.00 N ATOM 481 CA GLY A 33 -13.948 10.569 -5.011 1.00 0.00 C ATOM 482 C GLY A 33 -13.797 12.080 -5.201 1.00 0.00 C ATOM 483 O GLY A 33 -13.351 12.523 -6.237 1.00 0.00 O ATOM 0 H GLY A 33 -14.959 10.516 -3.150 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.089 10.052 -5.438 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -14.831 10.213 -5.542 1.00 0.00 H new ATOM 487 N ASP A 34 -14.156 12.827 -4.185 1.00 0.00 N ATOM 488 CA ASP A 34 -14.067 14.319 -4.248 1.00 0.00 C ATOM 489 C ASP A 34 -12.832 14.766 -3.491 1.00 0.00 C ATOM 490 O ASP A 34 -12.088 15.600 -3.949 1.00 0.00 O ATOM 491 CB ASP A 34 -15.324 14.910 -3.619 1.00 0.00 C ATOM 492 CG ASP A 34 -16.556 14.683 -4.513 1.00 0.00 C ATOM 493 OD1 ASP A 34 -16.882 13.527 -4.722 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.106 15.687 -4.939 1.00 0.00 O ATOM 0 H ASP A 34 -14.512 12.460 -3.302 1.00 0.00 H new ATOM 0 HA ASP A 34 -13.992 14.660 -5.281 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -15.492 14.456 -2.642 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.183 15.978 -3.454 1.00 0.00 H new ATOM 499 N VAL A 35 -12.646 14.188 -2.345 1.00 0.00 N ATOM 500 CA VAL A 35 -11.480 14.496 -1.472 1.00 0.00 C ATOM 501 C VAL A 35 -10.224 14.027 -2.221 1.00 0.00 C ATOM 502 O VAL A 35 -9.147 14.562 -2.053 1.00 0.00 O ATOM 503 CB VAL A 35 -11.677 13.715 -0.154 1.00 0.00 C ATOM 504 CG1 VAL A 35 -10.430 13.762 0.742 1.00 0.00 C ATOM 505 CG2 VAL A 35 -12.882 14.271 0.629 1.00 0.00 C ATOM 0 H VAL A 35 -13.278 13.486 -1.960 1.00 0.00 H new ATOM 0 HA VAL A 35 -11.383 15.557 -1.242 1.00 0.00 H new ATOM 0 HB VAL A 35 -11.859 12.676 -0.430 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -10.617 13.199 1.656 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -9.585 13.323 0.212 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -10.202 14.798 0.994 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -13.005 13.709 1.554 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -12.710 15.322 0.863 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -13.784 14.177 0.024 1.00 0.00 H new ATOM 515 N ALA A 36 -10.438 13.044 -3.056 1.00 0.00 N ATOM 516 CA ALA A 36 -9.351 12.440 -3.854 1.00 0.00 C ATOM 517 C ALA A 36 -9.164 13.191 -5.151 1.00 0.00 C ATOM 518 O ALA A 36 -8.049 13.359 -5.599 1.00 0.00 O ATOM 519 CB ALA A 36 -9.727 11.003 -4.110 1.00 0.00 C ATOM 0 H ALA A 36 -11.355 12.627 -3.217 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.404 12.492 -3.317 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -8.946 10.522 -4.699 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -9.838 10.481 -3.160 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.669 10.965 -4.657 1.00 0.00 H new ATOM 525 N LYS A 37 -10.253 13.617 -5.727 1.00 0.00 N ATOM 526 CA LYS A 37 -10.154 14.366 -6.999 1.00 0.00 C ATOM 527 C LYS A 37 -9.662 15.811 -6.757 1.00 0.00 C ATOM 528 O LYS A 37 -8.915 16.342 -7.554 1.00 0.00 O ATOM 529 CB LYS A 37 -11.545 14.304 -7.618 1.00 0.00 C ATOM 530 CG LYS A 37 -11.590 15.017 -8.955 1.00 0.00 C ATOM 531 CD LYS A 37 -12.943 14.754 -9.664 1.00 0.00 C ATOM 532 CE LYS A 37 -13.078 13.259 -10.058 1.00 0.00 C ATOM 533 NZ LYS A 37 -14.332 13.034 -10.835 1.00 0.00 N ATOM 0 H LYS A 37 -11.199 13.478 -5.371 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.418 13.934 -7.678 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.840 13.263 -7.749 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.267 14.756 -6.939 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.452 16.088 -8.808 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.770 14.674 -9.585 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.764 15.037 -9.006 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.019 15.378 -10.555 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.216 12.954 -10.651 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.083 12.640 -9.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.406 12.029 -11.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -15.152 13.306 -10.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.312 13.610 -11.700 1.00 0.00 H new ATOM 547 N LYS A 38 -10.070 16.405 -5.664 1.00 0.00 N ATOM 548 CA LYS A 38 -9.669 17.798 -5.331 1.00 0.00 C ATOM 549 C LYS A 38 -8.181 17.773 -5.017 1.00 0.00 C ATOM 550 O LYS A 38 -7.418 18.506 -5.612 1.00 0.00 O ATOM 551 CB LYS A 38 -10.537 18.249 -4.121 1.00 0.00 C ATOM 552 CG LYS A 38 -10.381 19.753 -3.781 1.00 0.00 C ATOM 553 CD LYS A 38 -9.050 20.062 -3.058 1.00 0.00 C ATOM 554 CE LYS A 38 -9.043 21.546 -2.640 1.00 0.00 C ATOM 555 NZ LYS A 38 -7.780 21.876 -1.920 1.00 0.00 N ATOM 0 H LYS A 38 -10.680 15.967 -4.974 1.00 0.00 H new ATOM 0 HA LYS A 38 -9.830 18.507 -6.143 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -11.585 18.039 -4.336 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.266 17.656 -3.247 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.436 20.337 -4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.214 20.068 -3.152 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.939 19.423 -2.182 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -8.206 19.851 -3.715 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.143 22.179 -3.521 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.900 21.754 -1.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -8.007 22.289 -0.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.220 21.010 -1.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -7.230 22.560 -2.479 1.00 0.00 H new ATOM 569 N LEU A 39 -7.785 16.929 -4.102 1.00 0.00 N ATOM 570 CA LEU A 39 -6.334 16.862 -3.753 1.00 0.00 C ATOM 571 C LEU A 39 -5.579 16.293 -4.922 1.00 0.00 C ATOM 572 O LEU A 39 -4.546 16.811 -5.270 1.00 0.00 O ATOM 573 CB LEU A 39 -6.173 15.989 -2.543 1.00 0.00 C ATOM 574 CG LEU A 39 -6.749 16.746 -1.371 1.00 0.00 C ATOM 575 CD1 LEU A 39 -6.907 15.772 -0.203 1.00 0.00 C ATOM 576 CD2 LEU A 39 -5.791 17.869 -0.895 1.00 0.00 C ATOM 0 H LEU A 39 -8.392 16.291 -3.587 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.942 17.854 -3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.691 15.040 -2.681 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.122 15.757 -2.373 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.697 17.185 -1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -7.322 16.299 0.656 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -7.578 14.963 -0.492 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.933 15.359 0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.237 18.394 -0.050 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -4.841 17.431 -0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -5.621 18.572 -1.710 1.00 0.00 H new ATOM 588 N GLY A 40 -6.110 15.248 -5.487 1.00 0.00 N ATOM 589 CA GLY A 40 -5.464 14.587 -6.671 1.00 0.00 C ATOM 590 C GLY A 40 -5.045 15.649 -7.700 1.00 0.00 C ATOM 591 O GLY A 40 -4.111 15.452 -8.454 1.00 0.00 O ATOM 0 H GLY A 40 -6.979 14.811 -5.179 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.593 14.016 -6.349 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.157 13.880 -7.127 1.00 0.00 H new ATOM 595 N GLU A 41 -5.760 16.751 -7.678 1.00 0.00 N ATOM 596 CA GLU A 41 -5.469 17.869 -8.614 1.00 0.00 C ATOM 597 C GLU A 41 -4.455 18.817 -7.965 1.00 0.00 C ATOM 598 O GLU A 41 -3.371 19.004 -8.482 1.00 0.00 O ATOM 599 CB GLU A 41 -6.739 18.641 -8.909 1.00 0.00 C ATOM 600 CG GLU A 41 -7.659 17.852 -9.854 1.00 0.00 C ATOM 601 CD GLU A 41 -9.008 18.587 -9.980 1.00 0.00 C ATOM 602 OE1 GLU A 41 -8.991 19.687 -10.514 1.00 0.00 O ATOM 603 OE2 GLU A 41 -9.992 18.017 -9.537 1.00 0.00 O ATOM 0 H GLU A 41 -6.540 16.918 -7.042 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.067 17.462 -9.542 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.264 18.853 -7.978 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.488 19.602 -9.359 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.193 17.752 -10.834 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -7.815 16.844 -9.471 1.00 0.00 H new ATOM 610 N MET A 42 -4.843 19.379 -6.844 1.00 0.00 N ATOM 611 CA MET A 42 -3.972 20.334 -6.089 1.00 0.00 C ATOM 612 C MET A 42 -2.540 19.847 -5.960 1.00 0.00 C ATOM 613 O MET A 42 -1.599 20.589 -6.128 1.00 0.00 O ATOM 614 CB MET A 42 -4.537 20.513 -4.722 1.00 0.00 C ATOM 615 CG MET A 42 -5.900 21.210 -4.802 1.00 0.00 C ATOM 616 SD MET A 42 -5.937 22.927 -5.376 1.00 0.00 S ATOM 617 CE MET A 42 -6.445 22.640 -7.092 1.00 0.00 C ATOM 0 H MET A 42 -5.751 19.210 -6.411 1.00 0.00 H new ATOM 0 HA MET A 42 -3.952 21.271 -6.645 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.644 19.544 -4.234 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.853 21.103 -4.112 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.539 20.622 -5.462 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.351 21.178 -3.810 1.00 0.00 H new ATOM 0 HE1 MET A 42 -6.004 23.402 -7.734 1.00 0.00 H new ATOM 0 HE2 MET A 42 -6.106 21.655 -7.412 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.532 22.690 -7.163 1.00 0.00 H new ATOM 627 N TRP A 43 -2.460 18.586 -5.644 1.00 0.00 N ATOM 628 CA TRP A 43 -1.195 17.852 -5.462 1.00 0.00 C ATOM 629 C TRP A 43 -0.287 18.010 -6.662 1.00 0.00 C ATOM 630 O TRP A 43 0.890 18.283 -6.519 1.00 0.00 O ATOM 631 CB TRP A 43 -1.573 16.419 -5.237 1.00 0.00 C ATOM 632 CG TRP A 43 -0.324 15.574 -5.337 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.083 14.729 -6.355 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.694 15.540 -4.459 1.00 0.00 C ATOM 635 NE1 TRP A 43 1.086 14.225 -6.030 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.645 14.641 -4.901 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.870 16.226 -3.265 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.786 14.423 -4.143 1.00 0.00 C ATOM 639 CZ3 TRP A 43 2.011 16.009 -2.504 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.973 15.102 -2.946 1.00 0.00 C ATOM 0 H TRP A 43 -3.285 18.004 -5.497 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.631 18.243 -4.615 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.035 16.298 -4.257 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.307 16.100 -5.977 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.695 14.518 -7.220 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.548 13.537 -6.625 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.121 16.927 -2.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.533 13.722 -4.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.152 16.540 -1.574 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.862 14.928 -2.359 1.00 0.00 H new ATOM 651 N ASN A 44 -0.879 17.840 -7.815 1.00 0.00 N ATOM 652 CA ASN A 44 -0.030 17.975 -9.038 1.00 0.00 C ATOM 653 C ASN A 44 0.228 19.456 -9.395 1.00 0.00 C ATOM 654 O ASN A 44 0.758 19.773 -10.444 1.00 0.00 O ATOM 655 CB ASN A 44 -0.717 17.213 -10.222 1.00 0.00 C ATOM 656 CG ASN A 44 -2.021 17.832 -10.737 1.00 0.00 C ATOM 657 OD1 ASN A 44 -2.067 18.951 -11.206 1.00 0.00 O ATOM 658 ND2 ASN A 44 -3.112 17.123 -10.670 1.00 0.00 N ATOM 0 H ASN A 44 -1.865 17.624 -7.963 1.00 0.00 H new ATOM 0 HA ASN A 44 0.946 17.531 -8.842 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -0.011 17.153 -11.051 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.921 16.191 -9.903 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.993 17.509 -11.010 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -3.085 16.182 -10.278 1.00 0.00 H new ATOM 665 N ASN A 45 -0.171 20.302 -8.475 1.00 0.00 N ATOM 666 CA ASN A 45 -0.018 21.790 -8.582 1.00 0.00 C ATOM 667 C ASN A 45 0.298 22.300 -7.155 1.00 0.00 C ATOM 668 O ASN A 45 -0.063 23.416 -6.827 1.00 0.00 O ATOM 669 CB ASN A 45 -1.330 22.465 -9.036 1.00 0.00 C ATOM 670 CG ASN A 45 -1.990 21.716 -10.185 1.00 0.00 C ATOM 671 OD1 ASN A 45 -3.147 21.170 -9.933 1.00 0.00 O flip ATOM 672 ND2 ASN A 45 -1.479 21.624 -11.285 1.00 0.00 N flip ATOM 0 H ASN A 45 -0.620 20.004 -7.609 1.00 0.00 H new ATOM 0 HA ASN A 45 0.760 22.024 -9.309 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.020 22.518 -8.194 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.123 23.490 -9.343 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.573 22.057 -11.464 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.956 21.113 -12.028 1.00 0.00 H new ATOM 679 N THR A 46 0.963 21.509 -6.339 1.00 0.00 N ATOM 680 CA THR A 46 1.262 21.994 -4.953 1.00 0.00 C ATOM 681 C THR A 46 2.505 22.873 -4.985 1.00 0.00 C ATOM 682 O THR A 46 2.502 23.953 -4.426 1.00 0.00 O ATOM 683 CB THR A 46 1.447 20.742 -4.008 1.00 0.00 C ATOM 684 OG1 THR A 46 1.702 21.300 -2.727 1.00 0.00 O ATOM 685 CG2 THR A 46 2.687 19.857 -4.276 1.00 0.00 C ATOM 0 H THR A 46 1.303 20.574 -6.566 1.00 0.00 H new ATOM 0 HA THR A 46 0.441 22.597 -4.564 1.00 0.00 H new ATOM 0 HB THR A 46 0.565 20.116 -4.141 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.324 20.723 -2.237 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.705 19.031 -3.565 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.639 19.461 -5.291 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.592 20.454 -4.162 1.00 0.00 H new ATOM 693 N ALA A 47 3.522 22.385 -5.639 1.00 0.00 N ATOM 694 CA ALA A 47 4.798 23.137 -5.756 1.00 0.00 C ATOM 695 C ALA A 47 5.748 22.349 -6.647 1.00 0.00 C ATOM 696 O ALA A 47 6.274 22.882 -7.602 1.00 0.00 O ATOM 697 CB ALA A 47 5.461 23.328 -4.367 1.00 0.00 C ATOM 0 H ALA A 47 3.520 21.478 -6.106 1.00 0.00 H new ATOM 0 HA ALA A 47 4.588 24.119 -6.180 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.393 23.881 -4.482 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.787 23.884 -3.715 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.670 22.353 -3.926 1.00 0.00 H new ATOM 703 N ALA A 48 5.904 21.102 -6.261 1.00 0.00 N ATOM 704 CA ALA A 48 6.782 20.072 -6.913 1.00 0.00 C ATOM 705 C ALA A 48 8.015 19.996 -5.993 1.00 0.00 C ATOM 706 O ALA A 48 8.782 19.052 -6.020 1.00 0.00 O ATOM 707 CB ALA A 48 7.231 20.477 -8.342 1.00 0.00 C ATOM 0 H ALA A 48 5.412 20.730 -5.448 1.00 0.00 H new ATOM 0 HA ALA A 48 6.250 19.128 -7.029 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.863 19.693 -8.761 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.354 20.613 -8.974 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.793 21.410 -8.296 1.00 0.00 H new ATOM 713 N ASP A 49 8.130 21.035 -5.199 1.00 0.00 N ATOM 714 CA ASP A 49 9.214 21.224 -4.208 1.00 0.00 C ATOM 715 C ASP A 49 8.579 20.997 -2.816 1.00 0.00 C ATOM 716 O ASP A 49 9.228 21.166 -1.801 1.00 0.00 O ATOM 717 CB ASP A 49 9.750 22.664 -4.383 1.00 0.00 C ATOM 718 CG ASP A 49 10.871 22.973 -3.373 1.00 0.00 C ATOM 719 OD1 ASP A 49 11.898 22.326 -3.485 1.00 0.00 O ATOM 720 OD2 ASP A 49 10.632 23.837 -2.546 1.00 0.00 O ATOM 0 H ASP A 49 7.462 21.806 -5.209 1.00 0.00 H new ATOM 0 HA ASP A 49 10.049 20.535 -4.331 1.00 0.00 H new ATOM 0 HB2 ASP A 49 10.127 22.793 -5.398 1.00 0.00 H new ATOM 0 HB3 ASP A 49 8.935 23.376 -4.253 1.00 0.00 H new ATOM 725 N ASP A 50 7.318 20.616 -2.828 1.00 0.00 N ATOM 726 CA ASP A 50 6.534 20.344 -1.577 1.00 0.00 C ATOM 727 C ASP A 50 6.091 18.879 -1.648 1.00 0.00 C ATOM 728 O ASP A 50 5.634 18.309 -0.678 1.00 0.00 O ATOM 729 CB ASP A 50 5.287 21.256 -1.514 1.00 0.00 C ATOM 730 CG ASP A 50 4.414 20.874 -0.297 1.00 0.00 C ATOM 731 OD1 ASP A 50 4.889 21.076 0.809 1.00 0.00 O ATOM 732 OD2 ASP A 50 3.319 20.397 -0.548 1.00 0.00 O ATOM 0 H ASP A 50 6.784 20.478 -3.686 1.00 0.00 H new ATOM 0 HA ASP A 50 7.139 20.539 -0.692 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.593 22.300 -1.439 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.708 21.158 -2.432 1.00 0.00 H new ATOM 737 N LYS A 51 6.258 18.312 -2.817 1.00 0.00 N ATOM 738 CA LYS A 51 5.874 16.898 -3.041 1.00 0.00 C ATOM 739 C LYS A 51 7.029 16.108 -2.483 1.00 0.00 C ATOM 740 O LYS A 51 6.803 15.298 -1.619 1.00 0.00 O ATOM 741 CB LYS A 51 5.709 16.625 -4.547 1.00 0.00 C ATOM 742 CG LYS A 51 4.662 17.611 -5.075 1.00 0.00 C ATOM 743 CD LYS A 51 4.451 17.514 -6.590 1.00 0.00 C ATOM 744 CE LYS A 51 3.507 16.406 -6.990 1.00 0.00 C ATOM 745 NZ LYS A 51 4.153 15.072 -6.875 1.00 0.00 N ATOM 0 H LYS A 51 6.650 18.782 -3.633 1.00 0.00 H new ATOM 0 HA LYS A 51 4.926 16.638 -2.570 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.658 16.756 -5.068 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.390 15.597 -4.719 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.713 17.428 -4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.968 18.626 -4.822 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.062 18.464 -6.958 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.414 17.355 -7.075 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.619 16.437 -6.358 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.174 16.563 -8.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.953 14.515 -7.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.181 15.192 -6.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.778 14.575 -6.042 1.00 0.00 H new ATOM 759 N GLN A 52 8.209 16.366 -2.992 1.00 0.00 N ATOM 760 CA GLN A 52 9.460 15.673 -2.546 1.00 0.00 C ATOM 761 C GLN A 52 9.381 15.050 -1.127 1.00 0.00 C ATOM 762 O GLN A 52 9.504 13.849 -1.037 1.00 0.00 O ATOM 763 CB GLN A 52 10.629 16.708 -2.639 1.00 0.00 C ATOM 764 CG GLN A 52 11.854 16.086 -3.356 1.00 0.00 C ATOM 765 CD GLN A 52 11.565 15.717 -4.830 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.375 15.881 -5.343 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.443 15.264 -5.537 1.00 0.00 N flip ATOM 0 H GLN A 52 8.362 17.056 -3.727 1.00 0.00 H new ATOM 0 HA GLN A 52 9.624 14.820 -3.204 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.295 17.594 -3.180 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.913 17.034 -1.639 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.686 16.789 -3.319 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.168 15.192 -2.818 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.381 15.126 -5.160 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.242 15.021 -6.507 1.00 0.00 H new ATOM 776 N PRO A 53 9.175 15.815 -0.073 1.00 0.00 N ATOM 777 CA PRO A 53 9.069 15.279 1.322 1.00 0.00 C ATOM 778 C PRO A 53 8.092 14.102 1.465 1.00 0.00 C ATOM 779 O PRO A 53 8.391 13.094 2.074 1.00 0.00 O ATOM 780 CB PRO A 53 8.662 16.494 2.160 1.00 0.00 C ATOM 781 CG PRO A 53 8.023 17.442 1.123 1.00 0.00 C ATOM 782 CD PRO A 53 8.980 17.293 -0.066 1.00 0.00 C ATOM 0 HA PRO A 53 10.012 14.842 1.652 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.957 16.223 2.946 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.522 16.952 2.648 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.005 17.145 0.869 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.975 18.470 1.483 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.545 17.658 -0.996 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.914 17.834 0.083 1.00 0.00 H new ATOM 790 N TYR A 54 6.944 14.298 0.872 1.00 0.00 N ATOM 791 CA TYR A 54 5.856 13.271 0.905 1.00 0.00 C ATOM 792 C TYR A 54 6.184 12.148 -0.080 1.00 0.00 C ATOM 793 O TYR A 54 6.109 10.980 0.246 1.00 0.00 O ATOM 794 CB TYR A 54 4.534 13.943 0.514 1.00 0.00 C ATOM 795 CG TYR A 54 4.205 15.111 1.459 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.180 14.934 2.831 1.00 0.00 C ATOM 797 CD2 TYR A 54 3.921 16.364 0.948 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.877 15.983 3.672 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.617 17.414 1.790 1.00 0.00 C ATOM 800 CZ TYR A 54 3.592 17.232 3.158 1.00 0.00 C ATOM 801 OH TYR A 54 3.288 18.284 3.999 1.00 0.00 O ATOM 0 H TYR A 54 6.708 15.145 0.354 1.00 0.00 H new ATOM 0 HA TYR A 54 5.770 12.847 1.906 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.597 14.308 -0.511 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.728 13.210 0.542 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.401 13.962 3.248 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.937 16.522 -0.120 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.862 15.827 4.741 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.397 18.387 1.375 1.00 0.00 H new ATOM 0 HH TYR A 54 2.547 18.029 4.588 1.00 0.00 H new ATOM 811 N GLU A 55 6.527 12.548 -1.274 1.00 0.00 N ATOM 812 CA GLU A 55 6.886 11.582 -2.350 1.00 0.00 C ATOM 813 C GLU A 55 7.910 10.554 -1.848 1.00 0.00 C ATOM 814 O GLU A 55 7.685 9.362 -1.912 1.00 0.00 O ATOM 815 CB GLU A 55 7.453 12.392 -3.535 1.00 0.00 C ATOM 816 CG GLU A 55 6.684 12.055 -4.817 1.00 0.00 C ATOM 817 CD GLU A 55 7.312 12.826 -5.995 1.00 0.00 C ATOM 818 OE1 GLU A 55 8.450 12.519 -6.311 1.00 0.00 O ATOM 819 OE2 GLU A 55 6.618 13.685 -6.514 1.00 0.00 O ATOM 0 H GLU A 55 6.574 13.528 -1.554 1.00 0.00 H new ATOM 0 HA GLU A 55 6.004 11.022 -2.663 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.377 13.459 -3.326 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.511 12.167 -3.666 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.720 10.982 -5.007 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.633 12.324 -4.708 1.00 0.00 H new ATOM 826 N LYS A 56 9.010 11.060 -1.360 1.00 0.00 N ATOM 827 CA LYS A 56 10.110 10.210 -0.824 1.00 0.00 C ATOM 828 C LYS A 56 9.561 9.171 0.171 1.00 0.00 C ATOM 829 O LYS A 56 10.040 8.054 0.232 1.00 0.00 O ATOM 830 CB LYS A 56 11.146 11.146 -0.153 1.00 0.00 C ATOM 831 CG LYS A 56 11.892 11.970 -1.249 1.00 0.00 C ATOM 832 CD LYS A 56 12.954 11.106 -1.988 1.00 0.00 C ATOM 833 CE LYS A 56 14.204 10.904 -1.103 1.00 0.00 C ATOM 834 NZ LYS A 56 14.896 12.209 -0.888 1.00 0.00 N ATOM 0 H LYS A 56 9.196 12.062 -1.310 1.00 0.00 H new ATOM 0 HA LYS A 56 10.587 9.651 -1.629 1.00 0.00 H new ATOM 0 HB2 LYS A 56 10.646 11.818 0.545 1.00 0.00 H new ATOM 0 HB3 LYS A 56 11.860 10.560 0.425 1.00 0.00 H new ATOM 0 HG2 LYS A 56 11.171 12.356 -1.969 1.00 0.00 H new ATOM 0 HG3 LYS A 56 12.377 12.832 -0.791 1.00 0.00 H new ATOM 0 HD2 LYS A 56 12.526 10.138 -2.248 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.238 11.590 -2.922 1.00 0.00 H new ATOM 0 HE2 LYS A 56 13.915 10.475 -0.144 1.00 0.00 H new ATOM 0 HE3 LYS A 56 14.884 10.196 -1.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 15.893 12.038 -0.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 14.841 12.778 -1.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.436 12.722 -0.109 1.00 0.00 H new ATOM 848 N LYS A 57 8.555 9.567 0.920 1.00 0.00 N ATOM 849 CA LYS A 57 7.963 8.614 1.919 1.00 0.00 C ATOM 850 C LYS A 57 7.204 7.547 1.138 1.00 0.00 C ATOM 851 O LYS A 57 7.487 6.372 1.278 1.00 0.00 O ATOM 852 CB LYS A 57 6.964 9.324 2.866 1.00 0.00 C ATOM 853 CG LYS A 57 7.698 10.181 3.910 1.00 0.00 C ATOM 854 CD LYS A 57 6.637 10.781 4.862 1.00 0.00 C ATOM 855 CE LYS A 57 7.313 11.479 6.054 1.00 0.00 C ATOM 856 NZ LYS A 57 8.159 12.615 5.594 1.00 0.00 N ATOM 0 H LYS A 57 8.125 10.491 0.885 1.00 0.00 H new ATOM 0 HA LYS A 57 8.765 8.193 2.525 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.292 9.954 2.283 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.347 8.581 3.371 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.412 9.575 4.468 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.265 10.974 3.422 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.016 11.494 4.320 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.976 9.993 5.222 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.554 11.843 6.746 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.926 10.762 6.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.496 13.153 6.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.975 12.248 5.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.598 13.239 4.979 1.00 0.00 H new ATOM 870 N ALA A 58 6.262 7.999 0.345 1.00 0.00 N ATOM 871 CA ALA A 58 5.435 7.072 -0.491 1.00 0.00 C ATOM 872 C ALA A 58 6.346 5.990 -1.079 1.00 0.00 C ATOM 873 O ALA A 58 6.058 4.819 -0.971 1.00 0.00 O ATOM 874 CB ALA A 58 4.763 7.866 -1.612 1.00 0.00 C ATOM 0 H ALA A 58 6.028 8.986 0.240 1.00 0.00 H new ATOM 0 HA ALA A 58 4.663 6.601 0.118 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.160 7.194 -2.223 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.124 8.636 -1.180 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.526 8.335 -2.234 1.00 0.00 H new ATOM 880 N ALA A 59 7.421 6.440 -1.680 1.00 0.00 N ATOM 881 CA ALA A 59 8.423 5.524 -2.304 1.00 0.00 C ATOM 882 C ALA A 59 8.869 4.446 -1.296 1.00 0.00 C ATOM 883 O ALA A 59 8.635 3.278 -1.520 1.00 0.00 O ATOM 884 CB ALA A 59 9.629 6.366 -2.773 1.00 0.00 C ATOM 0 H ALA A 59 7.650 7.430 -1.765 1.00 0.00 H new ATOM 0 HA ALA A 59 7.978 5.013 -3.158 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.372 5.714 -3.232 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.296 7.105 -3.502 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.072 6.875 -1.917 1.00 0.00 H new ATOM 890 N LYS A 60 9.491 4.859 -0.218 1.00 0.00 N ATOM 891 CA LYS A 60 9.973 3.907 0.834 1.00 0.00 C ATOM 892 C LYS A 60 8.912 2.848 1.204 1.00 0.00 C ATOM 893 O LYS A 60 9.213 1.678 1.336 1.00 0.00 O ATOM 894 CB LYS A 60 10.353 4.698 2.101 1.00 0.00 C ATOM 895 CG LYS A 60 11.209 3.776 3.006 1.00 0.00 C ATOM 896 CD LYS A 60 11.258 4.308 4.446 1.00 0.00 C ATOM 897 CE LYS A 60 12.192 3.397 5.265 1.00 0.00 C ATOM 898 NZ LYS A 60 12.100 3.732 6.714 1.00 0.00 N ATOM 0 H LYS A 60 9.690 5.839 -0.018 1.00 0.00 H new ATOM 0 HA LYS A 60 10.837 3.382 0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 60 10.911 5.596 1.836 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.457 5.024 2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.793 2.768 3.001 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.221 3.706 2.606 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.622 5.335 4.459 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.259 4.318 4.882 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.922 2.353 5.108 1.00 0.00 H new ATOM 0 HE3 LYS A 60 13.220 3.516 4.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.735 3.111 7.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.379 4.723 6.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 11.122 3.596 7.040 1.00 0.00 H new ATOM 912 N LEU A 61 7.689 3.288 1.364 1.00 0.00 N ATOM 913 CA LEU A 61 6.600 2.325 1.726 1.00 0.00 C ATOM 914 C LEU A 61 6.301 1.443 0.513 1.00 0.00 C ATOM 915 O LEU A 61 6.387 0.238 0.628 1.00 0.00 O ATOM 916 CB LEU A 61 5.379 3.152 2.173 1.00 0.00 C ATOM 917 CG LEU A 61 5.845 4.167 3.274 1.00 0.00 C ATOM 918 CD1 LEU A 61 4.632 4.895 3.844 1.00 0.00 C ATOM 919 CD2 LEU A 61 6.649 3.477 4.418 1.00 0.00 C ATOM 0 H LEU A 61 7.398 4.260 1.262 1.00 0.00 H new ATOM 0 HA LEU A 61 6.886 1.663 2.543 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.950 3.684 1.324 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.601 2.498 2.565 1.00 0.00 H new ATOM 0 HG LEU A 61 6.518 4.882 2.801 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.957 5.600 4.609 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.123 5.435 3.045 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.947 4.171 4.285 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.948 4.223 5.154 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.025 2.724 4.898 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.537 3.001 4.003 1.00 0.00 H new ATOM 931 N LYS A 62 5.957 2.031 -0.607 1.00 0.00 N ATOM 932 CA LYS A 62 5.659 1.255 -1.862 1.00 0.00 C ATOM 933 C LYS A 62 6.708 0.126 -1.956 1.00 0.00 C ATOM 934 O LYS A 62 6.410 -1.022 -2.214 1.00 0.00 O ATOM 935 CB LYS A 62 5.736 2.270 -3.049 1.00 0.00 C ATOM 936 CG LYS A 62 5.565 1.591 -4.436 1.00 0.00 C ATOM 937 CD LYS A 62 6.937 1.143 -5.002 1.00 0.00 C ATOM 938 CE LYS A 62 6.748 0.645 -6.448 1.00 0.00 C ATOM 939 NZ LYS A 62 5.905 -0.583 -6.475 1.00 0.00 N ATOM 0 H LYS A 62 5.867 3.042 -0.710 1.00 0.00 H new ATOM 0 HA LYS A 62 4.672 0.793 -1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.963 3.028 -2.923 1.00 0.00 H new ATOM 0 HB3 LYS A 62 6.696 2.786 -3.018 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.905 0.728 -4.345 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.089 2.285 -5.129 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.642 1.974 -4.980 1.00 0.00 H new ATOM 0 HD3 LYS A 62 7.358 0.351 -4.383 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.282 1.426 -7.049 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.719 0.435 -6.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.941 -1.008 -7.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.263 -1.265 -5.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.922 -0.334 -6.245 1.00 0.00 H new