USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 491 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 Single : A 10 HIS :FLIP no HD1:sc= -0.963 F(o=-2,f=-0.96) USER MOD Single : A 19 LYS NZ :NH3+ -157:sc= -0.0445 (180deg=-0.491) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc=-0.00639 (180deg=-0.179) USER MOD Single : A 22 LYS NZ :NH3+ -162:sc= -0.098 (180deg=-0.702) USER MOD Single : A 24 SER OG : rot 180:sc= 0.11 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -66:sc= -0.9 USER MOD Single : A 31 GLN : amide:sc= -0.624 K(o=-0.62,f=-4.4!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0505 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -1.07 K(o=-1.1,f=-1.7!) USER MOD Single : A 46 HIS : no HD1:sc=-0.00759 X(o=-0.0076,f=-0.088) USER MOD Single : A 49 LYS NZ :NH3+ 163:sc= -0.202 (180deg=-0.87) USER MOD Single : A 52 GLN : amide:sc= -0.741 K(o=-0.74,f=-2.2!) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.0103 USER MOD Single : A 61 LYS NZ :NH3+ 166:sc=-0.00197 (180deg=-0.102) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.447 3.694 -0.319 1.00 0.00 N ATOM 111 CA ASP A 8 9.626 2.982 -1.332 1.00 0.00 C ATOM 112 C ASP A 8 8.737 3.936 -2.132 1.00 0.00 C ATOM 113 O ASP A 8 9.064 5.080 -2.380 1.00 0.00 O ATOM 114 CB ASP A 8 8.739 1.969 -0.613 1.00 0.00 C ATOM 115 CG ASP A 8 9.572 1.210 0.422 1.00 0.00 C ATOM 116 OD1 ASP A 8 10.666 0.794 0.082 1.00 0.00 O ATOM 117 OD2 ASP A 8 9.102 1.063 1.537 1.00 0.00 O ATOM 0 HA ASP A 8 10.304 2.494 -2.032 1.00 0.00 H new ATOM 0 HB2 ASP A 8 7.908 2.478 -0.125 1.00 0.00 H new ATOM 0 HB3 ASP A 8 8.308 1.272 -1.331 1.00 0.00 H new ATOM 122 N TRP A 9 7.602 3.433 -2.525 1.00 0.00 N ATOM 123 CA TRP A 9 6.621 4.206 -3.324 1.00 0.00 C ATOM 124 C TRP A 9 6.023 5.313 -2.445 1.00 0.00 C ATOM 125 O TRP A 9 5.278 5.047 -1.523 1.00 0.00 O ATOM 126 CB TRP A 9 5.510 3.234 -3.752 1.00 0.00 C ATOM 127 CG TRP A 9 6.046 2.171 -4.686 1.00 0.00 C ATOM 128 CD1 TRP A 9 7.159 1.406 -4.484 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.448 1.677 -5.923 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.313 0.543 -5.553 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.281 0.654 -6.456 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.284 2.027 -6.642 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.969 0.001 -7.654 1.00 0.00 C ATOM 134 CZ3 TRP A 9 3.962 1.367 -7.849 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.805 0.356 -8.352 1.00 0.00 C ATOM 0 H TRP A 9 7.306 2.480 -2.315 1.00 0.00 H new ATOM 0 HA TRP A 9 7.093 4.659 -4.196 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.076 2.762 -2.870 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.710 3.786 -4.245 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.814 1.466 -3.627 1.00 0.00 H new ATOM 0 HE1 TRP A 9 8.098 -0.099 -5.660 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.635 2.805 -6.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.620 -0.771 -8.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.066 1.638 -8.388 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.555 -0.146 -9.275 1.00 0.00 H new ATOM 146 N HIS A 10 6.339 6.549 -2.724 1.00 0.00 N ATOM 147 CA HIS A 10 5.787 7.665 -1.900 1.00 0.00 C ATOM 148 C HIS A 10 4.277 7.479 -1.722 1.00 0.00 C ATOM 149 O HIS A 10 3.676 6.596 -2.303 1.00 0.00 O ATOM 150 CB HIS A 10 6.056 9.004 -2.599 1.00 0.00 C ATOM 151 CG HIS A 10 5.884 10.133 -1.615 1.00 0.00 C ATOM 152 ND1 HIS A 10 4.865 11.032 -1.416 1.00 0.00 N flip ATOM 153 CD2 HIS A 10 6.849 10.440 -0.669 1.00 0.00 C flip ATOM 154 CE1 HIS A 10 5.192 11.884 -0.364 1.00 0.00 C flip ATOM 155 NE2 HIS A 10 6.396 11.484 0.048 1.00 0.00 N flip ATOM 0 H HIS A 10 6.954 6.835 -3.486 1.00 0.00 H new ATOM 0 HA HIS A 10 6.270 7.661 -0.923 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.066 9.016 -3.008 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.371 9.132 -3.437 1.00 0.00 H new ATOM 0 HD2 HIS A 10 7.793 9.933 -0.532 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.598 12.694 0.033 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.911 11.918 0.814 1.00 0.00 H new ATOM 163 N ARG A 11 3.663 8.309 -0.924 1.00 0.00 N ATOM 164 CA ARG A 11 2.192 8.187 -0.706 1.00 0.00 C ATOM 165 C ARG A 11 1.459 8.377 -2.037 1.00 0.00 C ATOM 166 O ARG A 11 0.378 7.858 -2.245 1.00 0.00 O ATOM 167 CB ARG A 11 1.732 9.261 0.288 1.00 0.00 C ATOM 168 CG ARG A 11 2.139 8.862 1.715 1.00 0.00 C ATOM 169 CD ARG A 11 1.555 9.864 2.741 1.00 0.00 C ATOM 170 NE ARG A 11 2.605 10.262 3.738 1.00 0.00 N ATOM 171 CZ ARG A 11 3.373 9.369 4.310 1.00 0.00 C ATOM 172 NH1 ARG A 11 3.186 8.097 4.088 1.00 0.00 N ATOM 173 NH2 ARG A 11 4.314 9.753 5.127 1.00 0.00 N ATOM 0 H ARG A 11 4.116 9.067 -0.413 1.00 0.00 H new ATOM 0 HA ARG A 11 1.966 7.199 -0.305 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.176 10.222 0.029 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.650 9.383 0.230 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.781 7.856 1.935 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.226 8.839 1.797 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.181 10.748 2.224 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.707 9.414 3.256 1.00 0.00 H new ATOM 0 HE ARG A 11 2.722 11.247 3.974 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.438 7.793 3.465 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.788 7.407 4.537 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.450 10.746 5.318 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.915 9.061 5.575 1.00 0.00 H new ATOM 187 N ALA A 12 2.034 9.127 -2.940 1.00 0.00 N ATOM 188 CA ALA A 12 1.372 9.360 -4.259 1.00 0.00 C ATOM 189 C ALA A 12 1.791 8.275 -5.247 1.00 0.00 C ATOM 190 O ALA A 12 1.068 7.957 -6.166 1.00 0.00 O ATOM 191 CB ALA A 12 1.780 10.729 -4.794 1.00 0.00 C ATOM 0 H ALA A 12 2.935 9.589 -2.821 1.00 0.00 H new ATOM 0 HA ALA A 12 0.290 9.326 -4.132 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.298 10.902 -5.756 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.471 11.502 -4.090 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.862 10.763 -4.919 1.00 0.00 H new ATOM 197 N ASP A 13 2.945 7.693 -5.073 1.00 0.00 N ATOM 198 CA ASP A 13 3.367 6.624 -6.016 1.00 0.00 C ATOM 199 C ASP A 13 2.447 5.428 -5.796 1.00 0.00 C ATOM 200 O ASP A 13 2.243 4.608 -6.668 1.00 0.00 O ATOM 201 CB ASP A 13 4.817 6.226 -5.733 1.00 0.00 C ATOM 202 CG ASP A 13 5.754 7.346 -6.194 1.00 0.00 C ATOM 203 OD1 ASP A 13 5.434 7.990 -7.179 1.00 0.00 O ATOM 204 OD2 ASP A 13 6.774 7.540 -5.552 1.00 0.00 O ATOM 0 H ASP A 13 3.606 7.909 -4.327 1.00 0.00 H new ATOM 0 HA ASP A 13 3.302 6.972 -7.047 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.953 6.039 -4.668 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.059 5.299 -6.252 1.00 0.00 H new ATOM 209 N VAL A 14 1.870 5.349 -4.632 1.00 0.00 N ATOM 210 CA VAL A 14 0.940 4.233 -4.321 1.00 0.00 C ATOM 211 C VAL A 14 -0.425 4.519 -4.957 1.00 0.00 C ATOM 212 O VAL A 14 -0.925 3.743 -5.747 1.00 0.00 O ATOM 213 CB VAL A 14 0.791 4.136 -2.799 1.00 0.00 C ATOM 214 CG1 VAL A 14 -0.323 3.153 -2.438 1.00 0.00 C ATOM 215 CG2 VAL A 14 2.110 3.654 -2.194 1.00 0.00 C ATOM 0 H VAL A 14 2.005 6.018 -3.874 1.00 0.00 H new ATOM 0 HA VAL A 14 1.328 3.295 -4.717 1.00 0.00 H new ATOM 0 HB VAL A 14 0.537 5.119 -2.402 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.418 3.093 -1.354 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.264 3.496 -2.867 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.081 2.167 -2.836 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.009 3.583 -1.111 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.360 2.674 -2.600 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.903 4.361 -2.439 1.00 0.00 H new ATOM 225 N ILE A 15 -1.032 5.624 -4.616 1.00 0.00 N ATOM 226 CA ILE A 15 -2.370 5.956 -5.189 1.00 0.00 C ATOM 227 C ILE A 15 -2.236 6.346 -6.665 1.00 0.00 C ATOM 228 O ILE A 15 -3.002 5.911 -7.498 1.00 0.00 O ATOM 229 CB ILE A 15 -2.979 7.121 -4.395 1.00 0.00 C ATOM 230 CG1 ILE A 15 -3.078 6.717 -2.908 1.00 0.00 C ATOM 231 CG2 ILE A 15 -4.381 7.446 -4.940 1.00 0.00 C ATOM 232 CD1 ILE A 15 -3.087 7.960 -2.022 1.00 0.00 C ATOM 0 H ILE A 15 -0.658 6.313 -3.964 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.019 5.083 -5.120 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.348 8.004 -4.495 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.985 6.136 -2.741 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.237 6.077 -2.641 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.809 8.273 -4.373 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.307 7.726 -5.991 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.022 6.570 -4.842 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.157 7.661 -0.976 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.167 8.524 -2.177 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.943 8.584 -2.279 1.00 0.00 H new ATOM 244 N ALA A 16 -1.284 7.169 -7.005 1.00 0.00 N ATOM 245 CA ALA A 16 -1.139 7.565 -8.435 1.00 0.00 C ATOM 246 C ALA A 16 -1.001 6.310 -9.302 1.00 0.00 C ATOM 247 O ALA A 16 -1.583 6.212 -10.362 1.00 0.00 O ATOM 248 CB ALA A 16 0.097 8.445 -8.611 1.00 0.00 C ATOM 0 H ALA A 16 -0.607 7.581 -6.364 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.022 8.125 -8.741 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.195 8.729 -9.659 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.005 9.342 -8.000 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.984 7.893 -8.301 1.00 0.00 H new ATOM 254 N GLY A 17 -0.230 5.355 -8.858 1.00 0.00 N ATOM 255 CA GLY A 17 -0.036 4.109 -9.656 1.00 0.00 C ATOM 256 C GLY A 17 -1.269 3.207 -9.555 1.00 0.00 C ATOM 257 O GLY A 17 -1.740 2.677 -10.540 1.00 0.00 O ATOM 0 H GLY A 17 0.276 5.384 -7.973 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.150 4.364 -10.699 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.843 3.574 -9.297 1.00 0.00 H new ATOM 261 N LEU A 18 -1.796 3.020 -8.382 1.00 0.00 N ATOM 262 CA LEU A 18 -2.999 2.150 -8.249 1.00 0.00 C ATOM 263 C LEU A 18 -4.186 2.854 -8.902 1.00 0.00 C ATOM 264 O LEU A 18 -4.841 2.322 -9.776 1.00 0.00 O ATOM 265 CB LEU A 18 -3.302 1.920 -6.766 1.00 0.00 C ATOM 266 CG LEU A 18 -2.241 1.001 -6.138 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.243 1.185 -4.621 1.00 0.00 C ATOM 268 CD2 LEU A 18 -2.560 -0.468 -6.451 1.00 0.00 C ATOM 0 H LEU A 18 -1.451 3.427 -7.513 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.818 1.190 -8.734 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.323 2.875 -6.240 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.290 1.474 -6.655 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.266 1.260 -6.551 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.491 0.534 -4.175 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.013 2.223 -4.380 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.226 0.929 -4.225 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.802 -1.109 -6.001 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.538 -0.723 -6.044 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.567 -0.617 -7.531 1.00 0.00 H new ATOM 280 N LYS A 19 -4.461 4.049 -8.475 1.00 0.00 N ATOM 281 CA LYS A 19 -5.601 4.816 -9.046 1.00 0.00 C ATOM 282 C LYS A 19 -5.376 5.041 -10.545 1.00 0.00 C ATOM 283 O LYS A 19 -6.276 5.425 -11.265 1.00 0.00 O ATOM 284 CB LYS A 19 -5.693 6.165 -8.327 1.00 0.00 C ATOM 285 CG LYS A 19 -7.057 6.812 -8.574 1.00 0.00 C ATOM 286 CD LYS A 19 -7.231 7.989 -7.615 1.00 0.00 C ATOM 287 CE LYS A 19 -8.511 8.749 -7.959 1.00 0.00 C ATOM 288 NZ LYS A 19 -8.348 9.422 -9.280 1.00 0.00 N ATOM 0 H LYS A 19 -3.939 4.535 -7.746 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.528 4.259 -8.910 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.539 6.025 -7.257 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.901 6.826 -8.679 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.130 7.154 -9.606 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.853 6.082 -8.423 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.275 7.629 -6.587 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.371 8.656 -7.683 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.357 8.063 -7.990 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.727 9.487 -7.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.009 10.223 -9.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.372 9.770 -9.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.549 8.744 -10.042 1.00 0.00 H new ATOM 302 N LYS A 20 -4.184 4.802 -11.027 1.00 0.00 N ATOM 303 CA LYS A 20 -3.923 5.005 -12.482 1.00 0.00 C ATOM 304 C LYS A 20 -4.962 4.203 -13.262 1.00 0.00 C ATOM 305 O LYS A 20 -5.319 4.533 -14.375 1.00 0.00 O ATOM 306 CB LYS A 20 -2.488 4.542 -12.828 1.00 0.00 C ATOM 307 CG LYS A 20 -1.826 5.517 -13.811 1.00 0.00 C ATOM 308 CD LYS A 20 -2.567 5.480 -15.147 1.00 0.00 C ATOM 309 CE LYS A 20 -1.776 6.277 -16.186 1.00 0.00 C ATOM 310 NZ LYS A 20 -1.774 7.718 -15.808 1.00 0.00 N ATOM 0 H LYS A 20 -3.386 4.478 -10.481 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.002 6.060 -12.746 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.893 4.475 -11.917 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.518 3.543 -13.263 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.842 6.528 -13.403 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.780 5.248 -13.956 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.690 4.449 -15.479 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.566 5.900 -15.033 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.754 5.904 -16.245 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.220 6.149 -17.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.403 8.284 -16.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.745 8.021 -15.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.173 7.856 -14.971 1.00 0.00 H new ATOM 324 N ARG A 21 -5.486 3.179 -12.655 1.00 0.00 N ATOM 325 CA ARG A 21 -6.544 2.376 -13.306 1.00 0.00 C ATOM 326 C ARG A 21 -7.854 2.893 -12.742 1.00 0.00 C ATOM 327 O ARG A 21 -8.392 3.880 -13.204 1.00 0.00 O ATOM 328 CB ARG A 21 -6.387 0.894 -12.940 1.00 0.00 C ATOM 329 CG ARG A 21 -5.177 0.272 -13.671 1.00 0.00 C ATOM 330 CD ARG A 21 -3.886 0.482 -12.855 1.00 0.00 C ATOM 331 NE ARG A 21 -2.738 0.732 -13.785 1.00 0.00 N ATOM 332 CZ ARG A 21 -2.528 -0.034 -14.825 1.00 0.00 C ATOM 333 NH1 ARG A 21 -3.213 -1.132 -14.993 1.00 0.00 N ATOM 334 NH2 ARG A 21 -1.590 0.277 -15.678 1.00 0.00 N ATOM 0 H ARG A 21 -5.220 2.863 -11.722 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.497 2.461 -14.392 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.257 0.793 -11.862 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.295 0.352 -13.204 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.347 -0.793 -13.826 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.069 0.724 -14.657 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.007 1.326 -12.175 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.685 -0.396 -12.241 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.108 1.514 -13.604 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.921 -1.401 -14.310 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.041 -1.721 -15.808 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.025 1.114 -15.532 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.422 -0.317 -16.490 1.00 0.00 H new ATOM 348 N LYS A 22 -8.355 2.257 -11.727 1.00 0.00 N ATOM 349 CA LYS A 22 -9.611 2.747 -11.097 1.00 0.00 C ATOM 350 C LYS A 22 -9.656 2.272 -9.634 1.00 0.00 C ATOM 351 O LYS A 22 -10.642 1.722 -9.181 1.00 0.00 O ATOM 352 CB LYS A 22 -10.832 2.234 -11.902 1.00 0.00 C ATOM 353 CG LYS A 22 -11.830 3.379 -12.140 1.00 0.00 C ATOM 354 CD LYS A 22 -13.198 2.809 -12.525 1.00 0.00 C ATOM 355 CE LYS A 22 -14.159 3.957 -12.836 1.00 0.00 C ATOM 356 NZ LYS A 22 -14.244 4.867 -11.659 1.00 0.00 N ATOM 0 H LYS A 22 -7.952 1.420 -11.305 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.641 3.837 -11.106 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.502 1.825 -12.857 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.320 1.424 -11.360 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -11.920 3.987 -11.240 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.464 4.033 -12.931 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.101 2.157 -13.393 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -13.593 2.201 -11.711 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -13.813 4.508 -13.711 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -15.147 3.564 -13.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -15.097 5.457 -11.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -14.292 4.303 -10.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -13.403 5.478 -11.631 1.00 0.00 H new ATOM 370 N LEU A 23 -8.591 2.475 -8.894 1.00 0.00 N ATOM 371 CA LEU A 23 -8.556 2.029 -7.461 1.00 0.00 C ATOM 372 C LEU A 23 -8.439 3.242 -6.531 1.00 0.00 C ATOM 373 O LEU A 23 -7.883 4.262 -6.885 1.00 0.00 O ATOM 374 CB LEU A 23 -7.323 1.153 -7.227 1.00 0.00 C ATOM 375 CG LEU A 23 -7.241 0.011 -8.246 1.00 0.00 C ATOM 376 CD1 LEU A 23 -5.945 -0.766 -8.000 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.435 -0.933 -8.076 1.00 0.00 C ATOM 0 H LEU A 23 -7.740 2.932 -9.221 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.473 1.478 -7.253 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.423 1.765 -7.292 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.355 0.740 -6.219 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.255 0.420 -9.256 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.869 -1.584 -8.717 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.092 -0.098 -8.120 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.950 -1.170 -6.988 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.367 -1.741 -8.805 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.428 -1.351 -7.069 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.361 -0.380 -8.233 1.00 0.00 H new ATOM 389 N SER A 24 -8.945 3.119 -5.331 1.00 0.00 N ATOM 390 CA SER A 24 -8.856 4.235 -4.343 1.00 0.00 C ATOM 391 C SER A 24 -8.816 3.635 -2.933 1.00 0.00 C ATOM 392 O SER A 24 -9.668 2.849 -2.573 1.00 0.00 O ATOM 393 CB SER A 24 -10.079 5.143 -4.476 1.00 0.00 C ATOM 394 OG SER A 24 -11.243 4.421 -4.095 1.00 0.00 O ATOM 0 H SER A 24 -9.421 2.284 -4.990 1.00 0.00 H new ATOM 0 HA SER A 24 -7.957 4.823 -4.528 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.962 6.025 -3.846 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.175 5.495 -5.503 1.00 0.00 H new ATOM 0 HG SER A 24 -12.029 5.001 -4.177 1.00 0.00 H new ATOM 400 N LEU A 25 -7.839 3.976 -2.130 1.00 0.00 N ATOM 401 CA LEU A 25 -7.784 3.386 -0.756 1.00 0.00 C ATOM 402 C LEU A 25 -9.165 3.484 -0.089 1.00 0.00 C ATOM 403 O LEU A 25 -9.466 2.771 0.845 1.00 0.00 O ATOM 404 CB LEU A 25 -6.760 4.132 0.112 1.00 0.00 C ATOM 405 CG LEU A 25 -5.363 4.085 -0.541 1.00 0.00 C ATOM 406 CD1 LEU A 25 -4.529 5.276 -0.056 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.642 2.786 -0.149 1.00 0.00 C ATOM 0 H LEU A 25 -7.088 4.627 -2.360 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.487 2.341 -0.846 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.072 5.168 0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.720 3.683 1.104 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.480 4.126 -1.624 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.542 5.242 -0.518 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.027 6.205 -0.332 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.424 5.229 1.028 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.657 2.762 -0.615 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.532 2.744 0.935 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.225 1.930 -0.488 1.00 0.00 H new ATOM 419 N SER A 26 -10.009 4.360 -0.551 1.00 0.00 N ATOM 420 CA SER A 26 -11.355 4.479 0.075 1.00 0.00 C ATOM 421 C SER A 26 -12.257 3.350 -0.431 1.00 0.00 C ATOM 422 O SER A 26 -13.121 2.869 0.276 1.00 0.00 O ATOM 423 CB SER A 26 -11.973 5.832 -0.282 1.00 0.00 C ATOM 424 OG SER A 26 -11.050 6.867 0.036 1.00 0.00 O ATOM 0 H SER A 26 -9.829 4.995 -1.329 1.00 0.00 H new ATOM 0 HA SER A 26 -11.257 4.405 1.158 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.221 5.863 -1.343 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.903 5.977 0.267 1.00 0.00 H new ATOM 0 HG SER A 26 -11.441 7.736 -0.193 1.00 0.00 H new ATOM 430 N ALA A 27 -12.062 2.925 -1.650 1.00 0.00 N ATOM 431 CA ALA A 27 -12.908 1.830 -2.208 1.00 0.00 C ATOM 432 C ALA A 27 -12.370 0.464 -1.765 1.00 0.00 C ATOM 433 O ALA A 27 -13.122 -0.421 -1.411 1.00 0.00 O ATOM 434 CB ALA A 27 -12.886 1.909 -3.736 1.00 0.00 C ATOM 0 H ALA A 27 -11.352 3.289 -2.285 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.928 1.945 -1.841 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -13.502 1.111 -4.150 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.278 2.874 -4.056 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.862 1.798 -4.091 1.00 0.00 H new ATOM 440 N LEU A 28 -11.077 0.284 -1.782 1.00 0.00 N ATOM 441 CA LEU A 28 -10.506 -1.031 -1.371 1.00 0.00 C ATOM 442 C LEU A 28 -10.829 -1.290 0.098 1.00 0.00 C ATOM 443 O LEU A 28 -11.156 -2.394 0.484 1.00 0.00 O ATOM 444 CB LEU A 28 -8.983 -1.011 -1.566 1.00 0.00 C ATOM 445 CG LEU A 28 -8.651 -1.272 -3.037 1.00 0.00 C ATOM 446 CD1 LEU A 28 -9.393 -0.263 -3.914 1.00 0.00 C ATOM 447 CD2 LEU A 28 -7.146 -1.129 -3.253 1.00 0.00 C ATOM 0 H LEU A 28 -10.393 0.988 -2.062 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.940 -1.822 -1.982 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.579 -0.047 -1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.516 -1.769 -0.937 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.961 -2.282 -3.306 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.157 -0.449 -4.962 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.467 -0.368 -3.760 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.085 0.748 -3.646 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.910 -1.315 -4.301 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.834 -0.120 -2.984 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.619 -1.850 -2.629 1.00 0.00 H new ATOM 459 N SER A 29 -10.749 -0.287 0.918 1.00 0.00 N ATOM 460 CA SER A 29 -11.053 -0.486 2.360 1.00 0.00 C ATOM 461 C SER A 29 -12.532 -0.860 2.513 1.00 0.00 C ATOM 462 O SER A 29 -12.890 -1.757 3.250 1.00 0.00 O ATOM 463 CB SER A 29 -10.777 0.814 3.113 1.00 0.00 C ATOM 464 OG SER A 29 -10.726 0.546 4.509 1.00 0.00 O ATOM 0 H SER A 29 -10.487 0.663 0.655 1.00 0.00 H new ATOM 0 HA SER A 29 -10.430 -1.283 2.765 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.834 1.248 2.780 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.557 1.544 2.899 1.00 0.00 H new ATOM 0 HG SER A 29 -11.611 0.264 4.820 1.00 0.00 H new ATOM 470 N ARG A 30 -13.393 -0.161 1.820 1.00 0.00 N ATOM 471 CA ARG A 30 -14.854 -0.447 1.904 1.00 0.00 C ATOM 472 C ARG A 30 -15.180 -1.780 1.203 1.00 0.00 C ATOM 473 O ARG A 30 -16.154 -2.433 1.525 1.00 0.00 O ATOM 474 CB ARG A 30 -15.617 0.720 1.238 1.00 0.00 C ATOM 475 CG ARG A 30 -16.986 0.257 0.709 1.00 0.00 C ATOM 476 CD ARG A 30 -17.907 1.464 0.508 1.00 0.00 C ATOM 477 NE ARG A 30 -17.136 2.596 -0.079 1.00 0.00 N ATOM 478 CZ ARG A 30 -17.766 3.595 -0.637 1.00 0.00 C ATOM 479 NH1 ARG A 30 -19.070 3.598 -0.685 1.00 0.00 N ATOM 480 NH2 ARG A 30 -17.092 4.589 -1.146 1.00 0.00 N ATOM 0 H ARG A 30 -13.142 0.604 1.193 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.158 -0.538 2.947 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -15.756 1.526 1.959 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -15.025 1.125 0.417 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -16.859 -0.275 -0.234 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -17.439 -0.443 1.412 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -18.734 1.196 -0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -18.342 1.764 1.462 1.00 0.00 H new ATOM 0 HE ARG A 30 -16.117 2.591 -0.045 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -19.597 2.821 -0.287 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -19.563 4.378 -1.121 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -16.073 4.586 -1.108 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.584 5.369 -1.582 1.00 0.00 H new ATOM 494 N GLN A 31 -14.397 -2.176 0.238 1.00 0.00 N ATOM 495 CA GLN A 31 -14.691 -3.448 -0.487 1.00 0.00 C ATOM 496 C GLN A 31 -14.527 -4.654 0.446 1.00 0.00 C ATOM 497 O GLN A 31 -15.189 -5.658 0.282 1.00 0.00 O ATOM 498 CB GLN A 31 -13.736 -3.575 -1.685 1.00 0.00 C ATOM 499 CG GLN A 31 -14.302 -2.812 -2.887 1.00 0.00 C ATOM 500 CD GLN A 31 -13.235 -2.710 -3.978 1.00 0.00 C ATOM 501 OE1 GLN A 31 -12.327 -1.910 -3.883 1.00 0.00 O ATOM 502 NE2 GLN A 31 -13.303 -3.496 -5.018 1.00 0.00 N ATOM 0 H GLN A 31 -13.567 -1.676 -0.081 1.00 0.00 H new ATOM 0 HA GLN A 31 -15.723 -3.429 -0.838 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.755 -3.180 -1.422 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.599 -4.625 -1.942 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -15.184 -3.324 -3.273 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.620 -1.815 -2.581 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -14.065 -4.169 -5.100 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.594 -3.437 -5.749 1.00 0.00 H new ATOM 511 N PHE A 32 -13.651 -4.573 1.419 1.00 0.00 N ATOM 512 CA PHE A 32 -13.448 -5.731 2.352 1.00 0.00 C ATOM 513 C PHE A 32 -14.188 -5.469 3.670 1.00 0.00 C ATOM 514 O PHE A 32 -14.548 -6.393 4.375 1.00 0.00 O ATOM 515 CB PHE A 32 -11.947 -5.917 2.615 1.00 0.00 C ATOM 516 CG PHE A 32 -11.310 -6.579 1.410 1.00 0.00 C ATOM 517 CD1 PHE A 32 -11.253 -7.984 1.326 1.00 0.00 C ATOM 518 CD2 PHE A 32 -10.789 -5.790 0.365 1.00 0.00 C ATOM 519 CE1 PHE A 32 -10.675 -8.599 0.199 1.00 0.00 C ATOM 520 CE2 PHE A 32 -10.215 -6.406 -0.762 1.00 0.00 C ATOM 521 CZ PHE A 32 -10.156 -7.810 -0.846 1.00 0.00 C ATOM 0 H PHE A 32 -13.068 -3.758 1.609 1.00 0.00 H new ATOM 0 HA PHE A 32 -13.846 -6.639 1.900 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.477 -4.953 2.806 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.794 -6.528 3.504 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.653 -8.589 2.126 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -10.830 -4.713 0.429 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -10.630 -9.676 0.136 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -9.819 -5.801 -1.564 1.00 0.00 H new ATOM 0 HZ PHE A 32 -9.713 -8.282 -1.711 1.00 0.00 H new ATOM 531 N GLY A 33 -14.434 -4.221 4.004 1.00 0.00 N ATOM 532 CA GLY A 33 -15.176 -3.894 5.267 1.00 0.00 C ATOM 533 C GLY A 33 -14.324 -3.023 6.190 1.00 0.00 C ATOM 534 O GLY A 33 -14.799 -2.045 6.737 1.00 0.00 O ATOM 0 H GLY A 33 -14.151 -3.411 3.453 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.104 -3.375 5.025 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.451 -4.815 5.781 1.00 0.00 H new ATOM 538 N TYR A 34 -13.081 -3.366 6.386 1.00 0.00 N ATOM 539 CA TYR A 34 -12.221 -2.554 7.299 1.00 0.00 C ATOM 540 C TYR A 34 -12.406 -1.059 7.007 1.00 0.00 C ATOM 541 O TYR A 34 -12.269 -0.610 5.888 1.00 0.00 O ATOM 542 CB TYR A 34 -10.750 -2.934 7.117 1.00 0.00 C ATOM 543 CG TYR A 34 -10.601 -4.438 7.165 1.00 0.00 C ATOM 544 CD1 TYR A 34 -10.993 -5.148 8.319 1.00 0.00 C ATOM 545 CD2 TYR A 34 -10.072 -5.132 6.060 1.00 0.00 C ATOM 546 CE1 TYR A 34 -10.857 -6.548 8.364 1.00 0.00 C ATOM 547 CE2 TYR A 34 -9.936 -6.531 6.108 1.00 0.00 C ATOM 548 CZ TYR A 34 -10.328 -7.239 7.258 1.00 0.00 C ATOM 549 OH TYR A 34 -10.196 -8.613 7.303 1.00 0.00 O ATOM 0 H TYR A 34 -12.623 -4.170 5.956 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.517 -2.758 8.328 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.381 -2.553 6.165 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -10.146 -2.474 7.900 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.398 -4.617 9.168 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.771 -4.590 5.176 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.158 -7.092 9.247 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -9.530 -7.062 5.260 1.00 0.00 H new ATOM 0 HH TYR A 34 -9.816 -8.933 6.458 1.00 0.00 H new ATOM 559 N ALA A 35 -12.738 -0.295 8.013 1.00 0.00 N ATOM 560 CA ALA A 35 -12.951 1.171 7.816 1.00 0.00 C ATOM 561 C ALA A 35 -11.802 1.749 6.959 1.00 0.00 C ATOM 562 O ALA A 35 -10.756 1.139 6.857 1.00 0.00 O ATOM 563 CB ALA A 35 -12.991 1.854 9.203 1.00 0.00 C ATOM 0 H ALA A 35 -12.872 -0.624 8.969 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.892 1.352 7.297 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.146 2.925 9.077 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -13.808 1.436 9.791 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.047 1.682 9.720 1.00 0.00 H new ATOM 569 N PRO A 36 -12.018 2.915 6.376 1.00 0.00 N ATOM 570 CA PRO A 36 -10.983 3.565 5.544 1.00 0.00 C ATOM 571 C PRO A 36 -9.718 3.828 6.378 1.00 0.00 C ATOM 572 O PRO A 36 -8.622 3.892 5.856 1.00 0.00 O ATOM 573 CB PRO A 36 -11.626 4.891 5.069 1.00 0.00 C ATOM 574 CG PRO A 36 -13.017 5.008 5.759 1.00 0.00 C ATOM 575 CD PRO A 36 -13.285 3.675 6.491 1.00 0.00 C ATOM 0 HA PRO A 36 -10.674 2.945 4.702 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.995 5.740 5.332 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.734 4.898 3.984 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.027 5.841 6.462 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.796 5.204 5.022 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.551 3.844 7.534 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.113 3.133 6.035 1.00 0.00 H new ATOM 583 N THR A 37 -9.864 3.990 7.666 1.00 0.00 N ATOM 584 CA THR A 37 -8.674 4.257 8.524 1.00 0.00 C ATOM 585 C THR A 37 -7.743 3.044 8.507 1.00 0.00 C ATOM 586 O THR A 37 -6.538 3.172 8.404 1.00 0.00 O ATOM 587 CB THR A 37 -9.132 4.519 9.963 1.00 0.00 C ATOM 588 OG1 THR A 37 -9.874 3.402 10.432 1.00 0.00 O ATOM 589 CG2 THR A 37 -10.010 5.771 10.006 1.00 0.00 C ATOM 0 H THR A 37 -10.755 3.949 8.160 1.00 0.00 H new ATOM 0 HA THR A 37 -8.143 5.129 8.141 1.00 0.00 H new ATOM 0 HB THR A 37 -8.259 4.671 10.598 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.166 3.567 11.353 1.00 0.00 H new ATOM 0 HG21 THR A 37 -10.333 5.954 11.031 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.440 6.628 9.647 1.00 0.00 H new ATOM 0 HG23 THR A 37 -10.883 5.625 9.371 1.00 0.00 H new ATOM 597 N THR A 38 -8.290 1.867 8.609 1.00 0.00 N ATOM 598 CA THR A 38 -7.441 0.643 8.606 1.00 0.00 C ATOM 599 C THR A 38 -6.551 0.634 7.359 1.00 0.00 C ATOM 600 O THR A 38 -5.349 0.794 7.441 1.00 0.00 O ATOM 601 CB THR A 38 -8.355 -0.590 8.596 1.00 0.00 C ATOM 602 OG1 THR A 38 -8.968 -0.732 9.871 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.552 -1.862 8.270 1.00 0.00 C ATOM 0 H THR A 38 -9.292 1.698 8.695 1.00 0.00 H new ATOM 0 HA THR A 38 -6.808 0.629 9.493 1.00 0.00 H new ATOM 0 HB THR A 38 -9.117 -0.453 7.828 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.554 -1.518 9.867 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.220 -2.723 8.268 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.090 -1.759 7.288 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.777 -2.006 9.022 1.00 0.00 H new ATOM 611 N LEU A 39 -7.132 0.441 6.208 1.00 0.00 N ATOM 612 CA LEU A 39 -6.325 0.414 4.957 1.00 0.00 C ATOM 613 C LEU A 39 -5.409 1.638 4.918 1.00 0.00 C ATOM 614 O LEU A 39 -4.237 1.541 4.613 1.00 0.00 O ATOM 615 CB LEU A 39 -7.273 0.435 3.755 1.00 0.00 C ATOM 616 CG LEU A 39 -6.520 0.064 2.470 1.00 0.00 C ATOM 617 CD1 LEU A 39 -6.100 -1.421 2.485 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.433 0.327 1.273 1.00 0.00 C ATOM 0 H LEU A 39 -8.134 0.300 6.080 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.715 -0.489 4.925 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.092 -0.265 3.918 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.716 1.426 3.651 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.617 0.671 2.400 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.568 -1.658 1.563 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.447 -1.606 3.338 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.987 -2.049 2.564 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.910 0.067 0.353 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.334 -0.280 1.362 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.707 1.382 1.249 1.00 0.00 H new ATOM 630 N ALA A 40 -5.933 2.790 5.223 1.00 0.00 N ATOM 631 CA ALA A 40 -5.089 4.018 5.208 1.00 0.00 C ATOM 632 C ALA A 40 -3.882 3.823 6.132 1.00 0.00 C ATOM 633 O ALA A 40 -2.757 3.695 5.689 1.00 0.00 O ATOM 634 CB ALA A 40 -5.918 5.209 5.694 1.00 0.00 C ATOM 0 H ALA A 40 -6.909 2.936 5.482 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.739 4.207 4.193 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.303 6.109 5.684 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.775 5.348 5.036 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.267 5.019 6.709 1.00 0.00 H new ATOM 640 N ASN A 41 -4.115 3.816 7.417 1.00 0.00 N ATOM 641 CA ASN A 41 -3.002 3.651 8.398 1.00 0.00 C ATOM 642 C ASN A 41 -2.249 2.335 8.165 1.00 0.00 C ATOM 643 O ASN A 41 -1.230 2.086 8.779 1.00 0.00 O ATOM 644 CB ASN A 41 -3.579 3.661 9.817 1.00 0.00 C ATOM 645 CG ASN A 41 -4.508 4.865 9.984 1.00 0.00 C ATOM 646 OD1 ASN A 41 -5.698 4.708 10.173 1.00 0.00 O ATOM 647 ND2 ASN A 41 -4.013 6.072 9.922 1.00 0.00 N ATOM 0 H ASN A 41 -5.040 3.919 7.834 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.300 4.475 8.268 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.127 2.737 10.004 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.772 3.707 10.548 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.625 6.880 10.032 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.014 6.206 9.763 1.00 0.00 H new ATOM 654 N ALA A 42 -2.733 1.483 7.302 1.00 0.00 N ATOM 655 CA ALA A 42 -2.016 0.195 7.065 1.00 0.00 C ATOM 656 C ALA A 42 -0.735 0.462 6.275 1.00 0.00 C ATOM 657 O ALA A 42 -0.098 -0.449 5.781 1.00 0.00 O ATOM 658 CB ALA A 42 -2.907 -0.766 6.275 1.00 0.00 C ATOM 0 H ALA A 42 -3.584 1.619 6.756 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.769 -0.255 8.027 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.374 -1.702 6.108 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.819 -0.963 6.839 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.164 -0.318 5.315 1.00 0.00 H new ATOM 664 N LEU A 43 -0.356 1.705 6.142 1.00 0.00 N ATOM 665 CA LEU A 43 0.882 2.030 5.377 1.00 0.00 C ATOM 666 C LEU A 43 2.104 1.925 6.295 1.00 0.00 C ATOM 667 O LEU A 43 3.189 1.601 5.853 1.00 0.00 O ATOM 668 CB LEU A 43 0.784 3.460 4.832 1.00 0.00 C ATOM 669 CG LEU A 43 -0.274 3.533 3.712 1.00 0.00 C ATOM 670 CD1 LEU A 43 -0.783 4.971 3.581 1.00 0.00 C ATOM 671 CD2 LEU A 43 0.337 3.098 2.371 1.00 0.00 C ATOM 0 H LEU A 43 -0.850 2.509 6.530 1.00 0.00 H new ATOM 0 HA LEU A 43 0.987 1.326 4.552 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.520 4.146 5.637 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.753 3.777 4.448 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.097 2.866 3.967 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.531 5.022 2.789 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.231 5.286 4.524 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.049 5.631 3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.421 3.155 1.590 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.168 3.757 2.119 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.699 2.073 2.452 1.00 0.00 H new ATOM 683 N GLU A 44 1.942 2.205 7.567 1.00 0.00 N ATOM 684 CA GLU A 44 3.099 2.132 8.515 1.00 0.00 C ATOM 685 C GLU A 44 2.697 1.362 9.777 1.00 0.00 C ATOM 686 O GLU A 44 3.502 1.142 10.658 1.00 0.00 O ATOM 687 CB GLU A 44 3.526 3.549 8.909 1.00 0.00 C ATOM 688 CG GLU A 44 2.292 4.374 9.290 1.00 0.00 C ATOM 689 CD GLU A 44 2.725 5.606 10.090 1.00 0.00 C ATOM 690 OE1 GLU A 44 3.523 5.446 10.999 1.00 0.00 O ATOM 691 OE2 GLU A 44 2.250 6.686 9.782 1.00 0.00 O ATOM 0 H GLU A 44 1.056 2.482 7.990 1.00 0.00 H new ATOM 0 HA GLU A 44 3.925 1.617 8.025 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.222 3.510 9.747 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.051 4.024 8.081 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.756 4.681 8.392 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.605 3.768 9.880 1.00 0.00 H new ATOM 698 N ARG A 45 1.460 0.955 9.879 1.00 0.00 N ATOM 699 CA ARG A 45 1.037 0.206 11.097 1.00 0.00 C ATOM 700 C ARG A 45 1.543 -1.234 11.009 1.00 0.00 C ATOM 701 O ARG A 45 1.666 -1.795 9.939 1.00 0.00 O ATOM 702 CB ARG A 45 -0.490 0.204 11.204 1.00 0.00 C ATOM 703 CG ARG A 45 -0.892 -0.347 12.574 1.00 0.00 C ATOM 704 CD ARG A 45 -2.410 -0.263 12.736 1.00 0.00 C ATOM 705 NE ARG A 45 -3.061 -1.222 11.800 1.00 0.00 N ATOM 706 CZ ARG A 45 -4.309 -1.559 11.977 1.00 0.00 C ATOM 707 NH1 ARG A 45 -4.991 -1.047 12.965 1.00 0.00 N ATOM 708 NH2 ARG A 45 -4.876 -2.408 11.164 1.00 0.00 N ATOM 0 H ARG A 45 0.732 1.106 9.181 1.00 0.00 H new ATOM 0 HA ARG A 45 1.457 0.689 11.979 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.878 1.215 11.076 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.922 -0.406 10.411 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.563 -1.381 12.672 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.400 0.220 13.364 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.690 -0.494 13.764 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.753 0.751 12.532 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.532 -1.615 11.022 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.548 -0.383 13.600 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.967 -1.311 13.102 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.344 -2.807 10.391 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -5.852 -2.672 11.302 1.00 0.00 H new ATOM 722 N HIS A 46 1.827 -1.837 12.130 1.00 0.00 N ATOM 723 CA HIS A 46 2.322 -3.245 12.119 1.00 0.00 C ATOM 724 C HIS A 46 1.218 -4.167 11.596 1.00 0.00 C ATOM 725 O HIS A 46 0.533 -4.821 12.355 1.00 0.00 O ATOM 726 CB HIS A 46 2.701 -3.658 13.542 1.00 0.00 C ATOM 727 CG HIS A 46 3.797 -2.758 14.042 1.00 0.00 C ATOM 728 ND1 HIS A 46 4.965 -2.550 13.326 1.00 0.00 N ATOM 729 CD2 HIS A 46 3.916 -2.000 15.179 1.00 0.00 C ATOM 730 CE1 HIS A 46 5.728 -1.698 14.032 1.00 0.00 C ATOM 731 NE2 HIS A 46 5.136 -1.330 15.173 1.00 0.00 N ATOM 0 H HIS A 46 1.738 -1.416 13.055 1.00 0.00 H new ATOM 0 HA HIS A 46 3.196 -3.322 11.472 1.00 0.00 H new ATOM 0 HB2 HIS A 46 1.832 -3.591 14.197 1.00 0.00 H new ATOM 0 HB3 HIS A 46 3.032 -4.697 13.556 1.00 0.00 H new ATOM 0 HD2 HIS A 46 3.174 -1.933 15.961 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.701 -1.353 13.716 1.00 0.00 H new ATOM 0 HE2 HIS A 46 5.499 -0.696 15.885 1.00 0.00 H new ATOM 739 N TRP A 47 1.042 -4.224 10.304 1.00 0.00 N ATOM 740 CA TRP A 47 -0.019 -5.103 9.737 1.00 0.00 C ATOM 741 C TRP A 47 0.219 -5.269 8.226 1.00 0.00 C ATOM 742 O TRP A 47 -0.500 -4.703 7.427 1.00 0.00 O ATOM 743 CB TRP A 47 -1.385 -4.451 9.983 1.00 0.00 C ATOM 744 CG TRP A 47 -2.474 -5.350 9.498 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.619 -6.657 9.827 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.577 -5.026 8.607 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.733 -7.157 9.178 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.358 -6.194 8.416 1.00 0.00 C ATOM 749 CE3 TRP A 47 -3.970 -3.841 7.944 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.495 -6.190 7.596 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -5.114 -3.832 7.119 1.00 0.00 C ATOM 752 CH2 TRP A 47 -5.873 -5.005 6.945 1.00 0.00 C ATOM 0 H TRP A 47 1.586 -3.701 9.618 1.00 0.00 H new ATOM 0 HA TRP A 47 0.007 -6.083 10.213 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.515 -4.249 11.046 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.437 -3.492 9.468 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -1.972 -7.215 10.487 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.053 -8.122 9.254 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.391 -2.938 8.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -6.076 -7.091 7.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.409 -2.921 6.619 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.747 -4.993 6.310 1.00 0.00 H new ATOM 763 N PRO A 48 1.251 -6.014 7.875 1.00 0.00 N ATOM 764 CA PRO A 48 1.611 -6.240 6.458 1.00 0.00 C ATOM 765 C PRO A 48 0.468 -6.935 5.691 1.00 0.00 C ATOM 766 O PRO A 48 0.467 -6.970 4.474 1.00 0.00 O ATOM 767 CB PRO A 48 2.882 -7.122 6.504 1.00 0.00 C ATOM 768 CG PRO A 48 3.270 -7.308 8.000 1.00 0.00 C ATOM 769 CD PRO A 48 2.148 -6.675 8.854 1.00 0.00 C ATOM 0 HA PRO A 48 1.787 -5.303 5.929 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.696 -8.087 6.034 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.696 -6.651 5.953 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.382 -8.366 8.238 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.227 -6.831 8.210 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.615 -7.432 9.430 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.552 -5.957 9.568 1.00 0.00 H new ATOM 777 N LYS A 49 -0.500 -7.482 6.373 1.00 0.00 N ATOM 778 CA LYS A 49 -1.611 -8.161 5.644 1.00 0.00 C ATOM 779 C LYS A 49 -2.437 -7.099 4.911 1.00 0.00 C ATOM 780 O LYS A 49 -3.053 -7.365 3.898 1.00 0.00 O ATOM 781 CB LYS A 49 -2.501 -8.925 6.637 1.00 0.00 C ATOM 782 CG LYS A 49 -3.330 -9.994 5.895 1.00 0.00 C ATOM 783 CD LYS A 49 -2.528 -11.296 5.766 1.00 0.00 C ATOM 784 CE LYS A 49 -3.417 -12.385 5.163 1.00 0.00 C ATOM 785 NZ LYS A 49 -4.256 -11.801 4.079 1.00 0.00 N ATOM 0 H LYS A 49 -0.571 -7.490 7.390 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.202 -8.873 4.927 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -1.884 -9.398 7.401 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.166 -8.230 7.150 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.258 -10.183 6.434 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.605 -9.629 4.905 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.653 -11.136 5.136 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.163 -11.610 6.744 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -2.802 -13.192 4.766 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.053 -12.819 5.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.637 -12.565 3.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.041 -11.264 4.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.676 -11.166 3.495 1.00 0.00 H new ATOM 799 N GLY A 50 -2.434 -5.892 5.404 1.00 0.00 N ATOM 800 CA GLY A 50 -3.196 -4.813 4.720 1.00 0.00 C ATOM 801 C GLY A 50 -2.500 -4.503 3.398 1.00 0.00 C ATOM 802 O GLY A 50 -3.110 -4.055 2.446 1.00 0.00 O ATOM 0 H GLY A 50 -1.938 -5.607 6.249 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.225 -5.127 4.544 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.238 -3.922 5.346 1.00 0.00 H new ATOM 806 N GLU A 51 -1.217 -4.751 3.332 1.00 0.00 N ATOM 807 CA GLU A 51 -0.470 -4.490 2.074 1.00 0.00 C ATOM 808 C GLU A 51 -0.888 -5.536 1.043 1.00 0.00 C ATOM 809 O GLU A 51 -0.950 -5.267 -0.141 1.00 0.00 O ATOM 810 CB GLU A 51 1.044 -4.595 2.320 1.00 0.00 C ATOM 811 CG GLU A 51 1.450 -3.811 3.578 1.00 0.00 C ATOM 812 CD GLU A 51 1.482 -2.309 3.279 1.00 0.00 C ATOM 813 OE1 GLU A 51 0.568 -1.826 2.632 1.00 0.00 O ATOM 814 OE2 GLU A 51 2.422 -1.662 3.709 1.00 0.00 O ATOM 0 H GLU A 51 -0.657 -5.124 4.099 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.695 -3.486 1.716 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.327 -5.642 2.432 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.585 -4.209 1.456 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.745 -4.014 4.385 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.430 -4.142 3.921 1.00 0.00 H new ATOM 821 N GLN A 52 -1.182 -6.730 1.485 1.00 0.00 N ATOM 822 CA GLN A 52 -1.607 -7.790 0.530 1.00 0.00 C ATOM 823 C GLN A 52 -2.878 -7.321 -0.178 1.00 0.00 C ATOM 824 O GLN A 52 -3.046 -7.508 -1.365 1.00 0.00 O ATOM 825 CB GLN A 52 -1.886 -9.091 1.289 1.00 0.00 C ATOM 826 CG GLN A 52 -0.563 -9.770 1.646 1.00 0.00 C ATOM 827 CD GLN A 52 0.066 -10.365 0.384 1.00 0.00 C ATOM 828 OE1 GLN A 52 -0.593 -10.506 -0.629 1.00 0.00 O ATOM 829 NE2 GLN A 52 1.321 -10.718 0.401 1.00 0.00 N ATOM 0 H GLN A 52 -1.146 -7.015 2.464 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.818 -7.974 -0.200 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.455 -8.881 2.195 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.495 -9.757 0.678 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.117 -9.048 2.098 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.733 -10.554 2.384 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.873 -10.599 1.251 1.00 0.00 H new ATOM 0 HE22 GLN A 52 1.751 -11.113 -0.435 1.00 0.00 H new ATOM 838 N ILE A 53 -3.766 -6.693 0.544 1.00 0.00 N ATOM 839 CA ILE A 53 -5.022 -6.193 -0.086 1.00 0.00 C ATOM 840 C ILE A 53 -4.654 -5.264 -1.248 1.00 0.00 C ATOM 841 O ILE A 53 -5.099 -5.434 -2.370 1.00 0.00 O ATOM 842 CB ILE A 53 -5.832 -5.413 0.957 1.00 0.00 C ATOM 843 CG1 ILE A 53 -6.102 -6.318 2.167 1.00 0.00 C ATOM 844 CG2 ILE A 53 -7.166 -4.961 0.352 1.00 0.00 C ATOM 845 CD1 ILE A 53 -6.714 -5.502 3.314 1.00 0.00 C ATOM 0 H ILE A 53 -3.676 -6.504 1.542 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.616 -7.029 -0.455 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.266 -4.535 1.270 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.779 -7.124 1.883 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.173 -6.783 2.497 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.735 -4.408 1.099 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -6.976 -4.319 -0.508 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.736 -5.834 0.035 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -6.901 -6.155 4.166 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.023 -4.712 3.607 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.653 -5.059 2.984 1.00 0.00 H new ATOM 857 N ILE A 54 -3.846 -4.277 -0.983 1.00 0.00 N ATOM 858 CA ILE A 54 -3.447 -3.318 -2.050 1.00 0.00 C ATOM 859 C ILE A 54 -2.662 -4.038 -3.153 1.00 0.00 C ATOM 860 O ILE A 54 -2.984 -3.941 -4.321 1.00 0.00 O ATOM 861 CB ILE A 54 -2.563 -2.231 -1.427 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.432 -1.343 -0.524 1.00 0.00 C ATOM 863 CG2 ILE A 54 -1.932 -1.382 -2.533 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.556 -0.388 0.313 1.00 0.00 C ATOM 0 H ILE A 54 -3.441 -4.092 -0.065 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.341 -2.877 -2.490 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.769 -2.692 -0.839 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.126 -0.766 -1.134 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.032 -1.967 0.138 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.305 -0.611 -2.086 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.323 -2.017 -3.177 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.718 -0.913 -3.125 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.193 0.231 0.945 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.880 -0.970 0.939 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -1.975 0.251 -0.353 1.00 0.00 H new ATOM 876 N ALA A 55 -1.627 -4.742 -2.796 1.00 0.00 N ATOM 877 CA ALA A 55 -0.812 -5.447 -3.828 1.00 0.00 C ATOM 878 C ALA A 55 -1.693 -6.423 -4.607 1.00 0.00 C ATOM 879 O ALA A 55 -1.513 -6.632 -5.790 1.00 0.00 O ATOM 880 CB ALA A 55 0.307 -6.219 -3.134 1.00 0.00 C ATOM 0 H ALA A 55 -1.308 -4.861 -1.835 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.389 -4.718 -4.519 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.908 -6.738 -3.881 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.938 -5.525 -2.579 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.125 -6.946 -2.447 1.00 0.00 H new ATOM 886 N ASN A 56 -2.647 -7.018 -3.953 1.00 0.00 N ATOM 887 CA ASN A 56 -3.543 -7.983 -4.653 1.00 0.00 C ATOM 888 C ASN A 56 -4.207 -7.292 -5.844 1.00 0.00 C ATOM 889 O ASN A 56 -4.468 -7.901 -6.864 1.00 0.00 O ATOM 890 CB ASN A 56 -4.618 -8.483 -3.686 1.00 0.00 C ATOM 891 CG ASN A 56 -5.531 -9.475 -4.408 1.00 0.00 C ATOM 892 OD1 ASN A 56 -5.095 -10.535 -4.812 1.00 0.00 O ATOM 893 ND2 ASN A 56 -6.788 -9.175 -4.588 1.00 0.00 N ATOM 0 H ASN A 56 -2.848 -6.880 -2.963 1.00 0.00 H new ATOM 0 HA ASN A 56 -2.955 -8.830 -5.006 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.153 -8.961 -2.824 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.202 -7.643 -3.308 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.405 -9.830 -5.068 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -7.154 -8.285 -4.249 1.00 0.00 H new ATOM 900 N ALA A 57 -4.500 -6.030 -5.717 1.00 0.00 N ATOM 901 CA ALA A 57 -5.166 -5.298 -6.834 1.00 0.00 C ATOM 902 C ALA A 57 -4.274 -5.296 -8.082 1.00 0.00 C ATOM 903 O ALA A 57 -4.758 -5.345 -9.195 1.00 0.00 O ATOM 904 CB ALA A 57 -5.446 -3.857 -6.400 1.00 0.00 C ATOM 0 H ALA A 57 -4.308 -5.470 -4.887 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.103 -5.799 -7.076 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.933 -3.320 -7.214 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.098 -3.860 -5.527 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.507 -3.363 -6.150 1.00 0.00 H new ATOM 910 N LEU A 58 -2.981 -5.235 -7.912 1.00 0.00 N ATOM 911 CA LEU A 58 -2.068 -5.221 -9.091 1.00 0.00 C ATOM 912 C LEU A 58 -1.684 -6.653 -9.452 1.00 0.00 C ATOM 913 O LEU A 58 -0.859 -6.888 -10.312 1.00 0.00 O ATOM 914 CB LEU A 58 -0.800 -4.448 -8.728 1.00 0.00 C ATOM 915 CG LEU A 58 -1.122 -2.956 -8.521 1.00 0.00 C ATOM 916 CD1 LEU A 58 -0.056 -2.327 -7.618 1.00 0.00 C ATOM 917 CD2 LEU A 58 -1.132 -2.221 -9.869 1.00 0.00 C ATOM 0 H LEU A 58 -2.516 -5.194 -7.005 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.569 -4.749 -9.936 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.362 -4.862 -7.820 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.059 -4.560 -9.519 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.105 -2.869 -8.058 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.282 -1.271 -7.470 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.050 -2.835 -6.654 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.923 -2.427 -8.087 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.361 -1.168 -9.707 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.153 -2.311 -10.340 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -1.889 -2.661 -10.518 1.00 0.00 H new ATOM 929 N GLU A 59 -2.276 -7.615 -8.800 1.00 0.00 N ATOM 930 CA GLU A 59 -1.941 -9.035 -9.104 1.00 0.00 C ATOM 931 C GLU A 59 -0.453 -9.274 -8.826 1.00 0.00 C ATOM 932 O GLU A 59 0.116 -10.256 -9.262 1.00 0.00 O ATOM 933 CB GLU A 59 -2.251 -9.325 -10.582 1.00 0.00 C ATOM 934 CG GLU A 59 -2.447 -10.829 -10.793 1.00 0.00 C ATOM 935 CD GLU A 59 -2.894 -11.085 -12.234 1.00 0.00 C ATOM 936 OE1 GLU A 59 -2.922 -10.137 -13.002 1.00 0.00 O ATOM 937 OE2 GLU A 59 -3.202 -12.223 -12.544 1.00 0.00 O ATOM 0 H GLU A 59 -2.976 -7.480 -8.071 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.535 -9.699 -8.476 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -3.149 -8.787 -10.886 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.436 -8.965 -11.210 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -1.517 -11.360 -10.589 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -3.192 -11.211 -10.096 1.00 0.00 H new ATOM 944 N THR A 60 0.181 -8.381 -8.098 1.00 0.00 N ATOM 945 CA THR A 60 1.640 -8.545 -7.780 1.00 0.00 C ATOM 946 C THR A 60 1.813 -8.831 -6.284 1.00 0.00 C ATOM 947 O THR A 60 0.872 -9.175 -5.596 1.00 0.00 O ATOM 948 CB THR A 60 2.403 -7.265 -8.175 1.00 0.00 C ATOM 949 OG1 THR A 60 3.788 -7.559 -8.274 1.00 0.00 O ATOM 950 CG2 THR A 60 2.194 -6.158 -7.132 1.00 0.00 C ATOM 0 H THR A 60 -0.251 -7.543 -7.709 1.00 0.00 H new ATOM 0 HA THR A 60 2.045 -9.384 -8.346 1.00 0.00 H new ATOM 0 HB THR A 60 2.021 -6.915 -9.134 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.277 -6.748 -8.527 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.742 -5.266 -7.434 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.132 -5.924 -7.058 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.559 -6.498 -6.163 1.00 0.00 H new ATOM 958 N LYS A 61 3.019 -8.701 -5.787 1.00 0.00 N ATOM 959 CA LYS A 61 3.293 -8.974 -4.341 1.00 0.00 C ATOM 960 C LYS A 61 3.650 -7.644 -3.638 1.00 0.00 C ATOM 961 O LYS A 61 4.181 -6.756 -4.274 1.00 0.00 O ATOM 962 CB LYS A 61 4.478 -9.950 -4.256 1.00 0.00 C ATOM 963 CG LYS A 61 4.279 -11.114 -5.262 1.00 0.00 C ATOM 964 CD LYS A 61 4.989 -10.799 -6.593 1.00 0.00 C ATOM 965 CE LYS A 61 6.471 -11.186 -6.504 1.00 0.00 C ATOM 966 NZ LYS A 61 6.609 -12.664 -6.635 1.00 0.00 N ATOM 0 H LYS A 61 3.835 -8.414 -6.328 1.00 0.00 H new ATOM 0 HA LYS A 61 2.420 -9.409 -3.855 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.408 -9.425 -4.473 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.563 -10.344 -3.243 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.674 -12.039 -4.841 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.215 -11.273 -5.438 1.00 0.00 H new ATOM 0 HD2 LYS A 61 4.511 -11.344 -7.407 1.00 0.00 H new ATOM 0 HD3 LYS A 61 4.895 -9.737 -6.822 1.00 0.00 H new ATOM 0 HE2 LYS A 61 7.036 -10.686 -7.291 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.888 -10.854 -5.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.605 -12.905 -6.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.293 -13.121 -5.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 6.025 -12.998 -7.428 1.00 0.00 H new ATOM 980 N PRO A 62 3.362 -7.525 -2.348 1.00 0.00 N ATOM 981 CA PRO A 62 3.671 -6.282 -1.603 1.00 0.00 C ATOM 982 C PRO A 62 5.182 -5.992 -1.626 1.00 0.00 C ATOM 983 O PRO A 62 5.598 -4.851 -1.658 1.00 0.00 O ATOM 984 CB PRO A 62 3.175 -6.548 -0.159 1.00 0.00 C ATOM 985 CG PRO A 62 2.714 -8.032 -0.093 1.00 0.00 C ATOM 986 CD PRO A 62 2.714 -8.581 -1.536 1.00 0.00 C ATOM 0 HA PRO A 62 3.189 -5.409 -2.043 1.00 0.00 H new ATOM 0 HB2 PRO A 62 3.971 -6.361 0.561 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.353 -5.879 0.094 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.385 -8.614 0.539 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.719 -8.105 0.345 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.262 -9.521 -1.601 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.700 -8.779 -1.883 1.00 0.00 H new ATOM 994 N GLU A 63 6.002 -7.005 -1.592 1.00 0.00 N ATOM 995 CA GLU A 63 7.475 -6.765 -1.595 1.00 0.00 C ATOM 996 C GLU A 63 7.867 -5.956 -2.839 1.00 0.00 C ATOM 997 O GLU A 63 9.008 -5.576 -3.005 1.00 0.00 O ATOM 998 CB GLU A 63 8.218 -8.113 -1.580 1.00 0.00 C ATOM 999 CG GLU A 63 8.173 -8.769 -2.972 1.00 0.00 C ATOM 1000 CD GLU A 63 9.301 -8.217 -3.851 1.00 0.00 C ATOM 1001 OE1 GLU A 63 10.447 -8.325 -3.448 1.00 0.00 O ATOM 1002 OE2 GLU A 63 8.997 -7.696 -4.913 1.00 0.00 O ATOM 0 H GLU A 63 5.719 -7.985 -1.562 1.00 0.00 H new ATOM 0 HA GLU A 63 7.752 -6.198 -0.706 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.254 -7.961 -1.277 1.00 0.00 H new ATOM 0 HB3 GLU A 63 7.765 -8.777 -0.844 1.00 0.00 H new ATOM 0 HG2 GLU A 63 8.272 -9.850 -2.876 1.00 0.00 H new ATOM 0 HG3 GLU A 63 7.208 -8.577 -3.442 1.00 0.00 H new ATOM 1009 N VAL A 64 6.930 -5.694 -3.715 1.00 0.00 N ATOM 1010 CA VAL A 64 7.251 -4.913 -4.952 1.00 0.00 C ATOM 1011 C VAL A 64 6.998 -3.430 -4.689 1.00 0.00 C ATOM 1012 O VAL A 64 7.732 -2.572 -5.136 1.00 0.00 O ATOM 1013 CB VAL A 64 6.349 -5.370 -6.099 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.714 -4.603 -7.371 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.541 -6.868 -6.343 1.00 0.00 C ATOM 0 H VAL A 64 5.957 -5.986 -3.629 1.00 0.00 H new ATOM 0 HA VAL A 64 8.295 -5.075 -5.219 1.00 0.00 H new ATOM 0 HB VAL A 64 5.309 -5.175 -5.836 1.00 0.00 H new ATOM 0 HG11 VAL A 64 6.071 -4.928 -8.189 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.576 -3.535 -7.204 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.755 -4.799 -7.628 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.896 -7.189 -7.161 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.581 -7.064 -6.603 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.282 -7.420 -5.439 1.00 0.00 H new ATOM 1025 N ILE A 65 5.960 -3.124 -3.963 1.00 0.00 N ATOM 1026 CA ILE A 65 5.639 -1.700 -3.662 1.00 0.00 C ATOM 1027 C ILE A 65 6.399 -1.260 -2.404 1.00 0.00 C ATOM 1028 O ILE A 65 6.548 -0.084 -2.146 1.00 0.00 O ATOM 1029 CB ILE A 65 4.120 -1.554 -3.448 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.361 -1.932 -4.754 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.795 -0.104 -3.052 1.00 0.00 C ATOM 1032 CD1 ILE A 65 2.949 -3.413 -4.722 1.00 0.00 C ATOM 0 H ILE A 65 5.315 -3.804 -3.562 1.00 0.00 H new ATOM 0 HA ILE A 65 5.942 -1.067 -4.496 1.00 0.00 H new ATOM 0 HB ILE A 65 3.802 -2.225 -2.650 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.477 -1.304 -4.864 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.996 -1.743 -5.620 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.721 -0.000 -2.901 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.317 0.147 -2.129 1.00 0.00 H new ATOM 0 HG23 ILE A 65 4.116 0.571 -3.846 1.00 0.00 H new ATOM 0 HD11 ILE A 65 2.419 -3.663 -5.641 1.00 0.00 H new ATOM 0 HD12 ILE A 65 3.839 -4.036 -4.635 1.00 0.00 H new ATOM 0 HD13 ILE A 65 2.296 -3.591 -3.867 1.00 0.00 H new ATOM 1044 N TRP A 66 6.892 -2.196 -1.619 1.00 0.00 N ATOM 1045 CA TRP A 66 7.654 -1.826 -0.373 1.00 0.00 C ATOM 1046 C TRP A 66 8.926 -2.682 -0.226 1.00 0.00 C ATOM 1047 O TRP A 66 8.997 -3.512 0.654 1.00 0.00 O ATOM 1048 CB TRP A 66 6.756 -2.061 0.840 1.00 0.00 C ATOM 1049 CG TRP A 66 5.662 -1.046 0.858 1.00 0.00 C ATOM 1050 CD1 TRP A 66 5.791 0.231 1.291 1.00 0.00 C ATOM 1051 CD2 TRP A 66 4.280 -1.198 0.431 1.00 0.00 C ATOM 1052 NE1 TRP A 66 4.573 0.876 1.154 1.00 0.00 N ATOM 1053 CE2 TRP A 66 3.609 0.040 0.627 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.544 -2.281 -0.105 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.254 0.198 0.299 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.181 -2.124 -0.437 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.537 -0.887 -0.235 1.00 0.00 C ATOM 0 H TRP A 66 6.800 -3.198 -1.786 1.00 0.00 H new ATOM 0 HA TRP A 66 7.948 -0.779 -0.442 1.00 0.00 H new ATOM 0 HB2 TRP A 66 6.333 -3.065 0.803 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.342 -1.995 1.757 1.00 0.00 H new ATOM 0 HD1 TRP A 66 6.696 0.674 1.680 1.00 0.00 H new ATOM 0 HE1 TRP A 66 4.408 1.849 1.411 1.00 0.00 H new ATOM 0 HE3 TRP A 66 4.028 -3.234 -0.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 1.765 1.148 0.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 1.629 -2.956 -0.848 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.494 -0.773 -0.490 1.00 0.00 H new ATOM 1068 N PRO A 67 9.903 -2.455 -1.078 1.00 0.00 N ATOM 1069 CA PRO A 67 11.174 -3.210 -1.028 1.00 0.00 C ATOM 1070 C PRO A 67 12.065 -2.732 0.141 1.00 0.00 C ATOM 1071 O PRO A 67 12.801 -3.504 0.721 1.00 0.00 O ATOM 1072 CB PRO A 67 11.852 -2.904 -2.384 1.00 0.00 C ATOM 1073 CG PRO A 67 11.079 -1.715 -3.028 1.00 0.00 C ATOM 1074 CD PRO A 67 9.825 -1.454 -2.162 1.00 0.00 C ATOM 0 HA PRO A 67 11.011 -4.276 -0.867 1.00 0.00 H new ATOM 0 HB2 PRO A 67 12.902 -2.648 -2.240 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.824 -3.778 -3.034 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.708 -0.826 -3.070 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.795 -1.953 -4.053 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.823 -0.439 -1.764 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.911 -1.571 -2.744 1.00 0.00 H new