USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=10 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 : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -155:sc= -0.0823 (180deg=-0.469) USER MOD Single : A 22 LYS NZ :NH3+ 148:sc= -0.472 (180deg=-1.09) USER MOD Single : A 24 SER OG : rot 180:sc= -0.311 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 83:sc= -2.18 USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.307 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -1.47 K(o=-1.5,f=-3.7!) USER MOD Single : A 46 HIS : no HD1:sc= -0.123 X(o=-0.12,f=-0.14) USER MOD Single : A 49 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.27) USER MOD Single : A 52 GLN : amide:sc= -0.393 K(o=-0.39,f=-3) USER MOD Single : A 56 ASN : amide:sc= -2.7! C(o=-2.7!,f=-4.9!) USER MOD Single : A 60 THR OG1 : rot 150:sc= -0.243 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.674 2.615 -0.910 1.00 0.00 N ATOM 111 CA ASP A 8 9.194 2.506 -0.812 1.00 0.00 C ATOM 112 C ASP A 8 8.520 3.379 -1.864 1.00 0.00 C ATOM 113 O ASP A 8 8.994 4.444 -2.211 1.00 0.00 O ATOM 114 CB ASP A 8 8.739 2.979 0.571 1.00 0.00 C ATOM 115 CG ASP A 8 9.589 2.318 1.651 1.00 0.00 C ATOM 116 OD1 ASP A 8 10.798 2.446 1.584 1.00 0.00 O ATOM 117 OD2 ASP A 8 9.016 1.699 2.532 1.00 0.00 O ATOM 0 HA ASP A 8 8.915 1.465 -0.973 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.825 4.063 0.641 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.688 2.733 0.722 1.00 0.00 H new ATOM 122 N TRP A 9 7.388 2.949 -2.336 1.00 0.00 N ATOM 123 CA TRP A 9 6.634 3.748 -3.335 1.00 0.00 C ATOM 124 C TRP A 9 6.109 4.995 -2.626 1.00 0.00 C ATOM 125 O TRP A 9 5.290 4.899 -1.735 1.00 0.00 O ATOM 126 CB TRP A 9 5.452 2.908 -3.833 1.00 0.00 C ATOM 127 CG TRP A 9 5.931 1.883 -4.816 1.00 0.00 C ATOM 128 CD1 TRP A 9 6.992 1.057 -4.635 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.330 1.499 -6.087 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.121 0.241 -5.746 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.113 0.461 -6.662 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.202 1.959 -6.802 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.786 -0.103 -7.904 1.00 0.00 C ATOM 134 CZ3 TRP A 9 3.866 1.393 -8.051 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.658 0.364 -8.600 1.00 0.00 C ATOM 0 H TRP A 9 6.948 2.068 -2.069 1.00 0.00 H new ATOM 0 HA TRP A 9 7.265 4.028 -4.179 1.00 0.00 H new ATOM 0 HB2 TRP A 9 4.964 2.417 -2.991 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.708 3.553 -4.301 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.632 1.039 -3.765 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.870 -0.440 -5.872 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.592 2.749 -6.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.396 -0.890 -8.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.999 1.750 -8.588 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.398 -0.066 -9.556 1.00 0.00 H new ATOM 146 N HIS A 10 6.575 6.157 -3.012 1.00 0.00 N ATOM 147 CA HIS A 10 6.113 7.428 -2.367 1.00 0.00 C ATOM 148 C HIS A 10 4.611 7.331 -2.048 1.00 0.00 C ATOM 149 O HIS A 10 3.862 6.711 -2.776 1.00 0.00 O ATOM 150 CB HIS A 10 6.385 8.599 -3.343 1.00 0.00 C ATOM 151 CG HIS A 10 7.022 9.760 -2.622 1.00 0.00 C ATOM 152 ND1 HIS A 10 8.380 9.802 -2.352 1.00 0.00 N ATOM 153 CD2 HIS A 10 6.503 10.926 -2.118 1.00 0.00 C ATOM 154 CE1 HIS A 10 8.631 10.957 -1.714 1.00 0.00 C ATOM 155 NE2 HIS A 10 7.522 11.681 -1.544 1.00 0.00 N ATOM 0 H HIS A 10 7.263 6.282 -3.754 1.00 0.00 H new ATOM 0 HA HIS A 10 6.651 7.598 -1.434 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.038 8.263 -4.148 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.450 8.919 -3.803 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.463 11.214 -2.160 1.00 0.00 H new ATOM 0 HE1 HIS A 10 9.611 11.263 -1.379 1.00 0.00 H new ATOM 0 HE2 HIS A 10 7.439 12.591 -1.091 1.00 0.00 H new ATOM 163 N ARG A 11 4.174 7.919 -0.964 1.00 0.00 N ATOM 164 CA ARG A 11 2.721 7.842 -0.610 1.00 0.00 C ATOM 165 C ARG A 11 1.878 8.113 -1.859 1.00 0.00 C ATOM 166 O ARG A 11 0.798 7.580 -2.027 1.00 0.00 O ATOM 167 CB ARG A 11 2.387 8.891 0.464 1.00 0.00 C ATOM 168 CG ARG A 11 3.011 10.263 0.096 1.00 0.00 C ATOM 169 CD ARG A 11 2.019 11.397 0.392 1.00 0.00 C ATOM 170 NE ARG A 11 1.530 11.290 1.796 1.00 0.00 N ATOM 171 CZ ARG A 11 0.931 12.305 2.356 1.00 0.00 C ATOM 172 NH1 ARG A 11 0.770 13.417 1.692 1.00 0.00 N ATOM 173 NH2 ARG A 11 0.492 12.210 3.581 1.00 0.00 N ATOM 0 H ARG A 11 4.754 8.446 -0.311 1.00 0.00 H new ATOM 0 HA ARG A 11 2.500 6.847 -0.223 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.306 8.991 0.560 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.764 8.561 1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.929 10.416 0.663 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.283 10.275 -0.959 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.501 12.363 0.238 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.178 11.346 -0.300 1.00 0.00 H new ATOM 0 HE ARG A 11 1.663 10.424 2.318 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.113 13.493 0.734 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.302 14.210 2.131 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.617 11.342 4.102 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.024 13.004 4.018 1.00 0.00 H new ATOM 187 N ALA A 12 2.375 8.937 -2.742 1.00 0.00 N ATOM 188 CA ALA A 12 1.621 9.249 -3.987 1.00 0.00 C ATOM 189 C ALA A 12 1.929 8.190 -5.048 1.00 0.00 C ATOM 190 O ALA A 12 1.138 7.944 -5.926 1.00 0.00 O ATOM 191 CB ALA A 12 2.033 10.626 -4.502 1.00 0.00 C ATOM 0 H ALA A 12 3.275 9.409 -2.653 1.00 0.00 H new ATOM 0 HA ALA A 12 0.552 9.249 -3.775 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.481 10.854 -5.414 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.811 11.379 -3.746 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.102 10.630 -4.715 1.00 0.00 H new ATOM 197 N ASP A 13 3.064 7.553 -4.972 1.00 0.00 N ATOM 198 CA ASP A 13 3.375 6.507 -5.987 1.00 0.00 C ATOM 199 C ASP A 13 2.429 5.340 -5.753 1.00 0.00 C ATOM 200 O ASP A 13 2.134 4.566 -6.643 1.00 0.00 O ATOM 201 CB ASP A 13 4.822 6.042 -5.836 1.00 0.00 C ATOM 202 CG ASP A 13 5.767 7.147 -6.311 1.00 0.00 C ATOM 203 OD1 ASP A 13 5.293 8.249 -6.534 1.00 0.00 O ATOM 204 OD2 ASP A 13 6.948 6.872 -6.446 1.00 0.00 O ATOM 0 H ASP A 13 3.780 7.707 -4.263 1.00 0.00 H new ATOM 0 HA ASP A 13 3.249 6.906 -6.994 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.029 5.795 -4.795 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.986 5.135 -6.417 1.00 0.00 H new ATOM 209 N VAL A 14 1.928 5.227 -4.556 1.00 0.00 N ATOM 210 CA VAL A 14 0.977 4.130 -4.244 1.00 0.00 C ATOM 211 C VAL A 14 -0.392 4.489 -4.822 1.00 0.00 C ATOM 212 O VAL A 14 -0.957 3.753 -5.601 1.00 0.00 O ATOM 213 CB VAL A 14 0.861 3.977 -2.723 1.00 0.00 C ATOM 214 CG1 VAL A 14 -0.271 3.002 -2.384 1.00 0.00 C ATOM 215 CG2 VAL A 14 2.182 3.446 -2.162 1.00 0.00 C ATOM 0 H VAL A 14 2.138 5.851 -3.777 1.00 0.00 H new ATOM 0 HA VAL A 14 1.331 3.194 -4.677 1.00 0.00 H new ATOM 0 HB VAL A 14 0.641 4.948 -2.279 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.349 2.897 -1.302 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.212 3.385 -2.780 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.059 2.030 -2.828 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.100 3.337 -1.081 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.404 2.477 -2.609 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.984 4.146 -2.397 1.00 0.00 H new ATOM 225 N ILE A 15 -0.934 5.615 -4.436 1.00 0.00 N ATOM 226 CA ILE A 15 -2.279 6.012 -4.950 1.00 0.00 C ATOM 227 C ILE A 15 -2.174 6.521 -6.392 1.00 0.00 C ATOM 228 O ILE A 15 -2.958 6.157 -7.238 1.00 0.00 O ATOM 229 CB ILE A 15 -2.862 7.111 -4.056 1.00 0.00 C ATOM 230 CG1 ILE A 15 -2.917 6.604 -2.602 1.00 0.00 C ATOM 231 CG2 ILE A 15 -4.276 7.452 -4.538 1.00 0.00 C ATOM 232 CD1 ILE A 15 -3.044 7.778 -1.624 1.00 0.00 C ATOM 0 H ILE A 15 -0.504 6.276 -3.788 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.933 5.140 -4.935 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.237 8.002 -4.105 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.763 5.928 -2.479 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.017 6.032 -2.377 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.697 8.234 -3.906 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.234 7.802 -5.569 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.904 6.563 -4.482 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.081 7.399 -0.603 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.184 8.438 -1.735 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.957 8.333 -1.838 1.00 0.00 H new ATOM 244 N ALA A 16 -1.228 7.367 -6.687 1.00 0.00 N ATOM 245 CA ALA A 16 -1.115 7.872 -8.086 1.00 0.00 C ATOM 246 C ALA A 16 -1.000 6.683 -9.044 1.00 0.00 C ATOM 247 O ALA A 16 -1.613 6.653 -10.090 1.00 0.00 O ATOM 248 CB ALA A 16 0.118 8.763 -8.231 1.00 0.00 C ATOM 0 H ALA A 16 -0.536 7.728 -6.031 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.003 8.458 -8.325 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.187 9.124 -9.257 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.035 9.612 -7.552 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.012 8.189 -7.987 1.00 0.00 H new ATOM 254 N GLY A 17 -0.211 5.706 -8.690 1.00 0.00 N ATOM 255 CA GLY A 17 -0.040 4.520 -9.578 1.00 0.00 C ATOM 256 C GLY A 17 -1.302 3.653 -9.554 1.00 0.00 C ATOM 257 O GLY A 17 -1.808 3.250 -10.581 1.00 0.00 O ATOM 0 H GLY A 17 0.324 5.677 -7.822 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.166 4.847 -10.597 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.819 3.933 -9.252 1.00 0.00 H new ATOM 261 N LEU A 18 -1.811 3.356 -8.392 1.00 0.00 N ATOM 262 CA LEU A 18 -3.038 2.512 -8.309 1.00 0.00 C ATOM 263 C LEU A 18 -4.224 3.277 -8.915 1.00 0.00 C ATOM 264 O LEU A 18 -4.928 2.781 -9.772 1.00 0.00 O ATOM 265 CB LEU A 18 -3.324 2.191 -6.829 1.00 0.00 C ATOM 266 CG LEU A 18 -2.440 1.017 -6.357 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.349 1.020 -4.828 1.00 0.00 C ATOM 268 CD2 LEU A 18 -3.046 -0.323 -6.803 1.00 0.00 C ATOM 0 H LEU A 18 -1.432 3.660 -7.495 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.891 1.584 -8.862 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.131 3.071 -6.215 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.376 1.937 -6.701 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.449 1.136 -6.796 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.724 0.190 -4.499 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.911 1.960 -4.491 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.347 0.913 -4.404 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.411 -1.141 -6.462 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.041 -0.433 -6.373 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.116 -0.347 -7.890 1.00 0.00 H new ATOM 280 N LYS A 19 -4.447 4.475 -8.463 1.00 0.00 N ATOM 281 CA LYS A 19 -5.583 5.295 -8.981 1.00 0.00 C ATOM 282 C LYS A 19 -5.421 5.565 -10.482 1.00 0.00 C ATOM 283 O LYS A 19 -6.378 5.861 -11.170 1.00 0.00 O ATOM 284 CB LYS A 19 -5.607 6.625 -8.217 1.00 0.00 C ATOM 285 CG LYS A 19 -6.987 7.277 -8.335 1.00 0.00 C ATOM 286 CD LYS A 19 -6.922 8.708 -7.789 1.00 0.00 C ATOM 287 CE LYS A 19 -8.336 9.219 -7.501 1.00 0.00 C ATOM 288 NZ LYS A 19 -8.312 10.706 -7.394 1.00 0.00 N ATOM 0 H LYS A 19 -3.884 4.932 -7.745 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.517 4.752 -8.834 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.366 6.455 -7.168 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.845 7.295 -8.615 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.309 7.288 -9.376 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.724 6.697 -7.780 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.324 8.732 -6.878 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.430 9.360 -8.511 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.015 8.911 -8.296 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.711 8.783 -6.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.272 11.056 -7.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.676 10.988 -6.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.971 11.113 -8.288 1.00 0.00 H new ATOM 302 N LYS A 20 -4.230 5.469 -11.000 1.00 0.00 N ATOM 303 CA LYS A 20 -4.042 5.728 -12.456 1.00 0.00 C ATOM 304 C LYS A 20 -4.883 4.728 -13.237 1.00 0.00 C ATOM 305 O LYS A 20 -5.295 4.981 -14.351 1.00 0.00 O ATOM 306 CB LYS A 20 -2.545 5.608 -12.832 1.00 0.00 C ATOM 307 CG LYS A 20 -1.894 7.004 -12.888 1.00 0.00 C ATOM 308 CD LYS A 20 -2.171 7.655 -14.250 1.00 0.00 C ATOM 309 CE LYS A 20 -1.933 9.162 -14.159 1.00 0.00 C ATOM 310 NZ LYS A 20 -3.025 9.788 -13.359 1.00 0.00 N ATOM 0 H LYS A 20 -3.384 5.225 -10.485 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.363 6.740 -12.702 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.028 4.987 -12.100 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.444 5.113 -13.798 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.288 7.631 -12.088 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.819 6.920 -12.727 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.522 7.220 -15.010 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.198 7.457 -14.556 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.967 9.361 -13.695 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.903 9.598 -15.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.125 10.787 -13.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.919 9.289 -13.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.794 9.726 -12.347 1.00 0.00 H new ATOM 324 N ARG A 21 -5.170 3.611 -12.643 1.00 0.00 N ATOM 325 CA ARG A 21 -6.020 2.603 -13.317 1.00 0.00 C ATOM 326 C ARG A 21 -7.433 2.836 -12.805 1.00 0.00 C ATOM 327 O ARG A 21 -8.126 3.723 -13.261 1.00 0.00 O ATOM 328 CB ARG A 21 -5.542 1.195 -12.941 1.00 0.00 C ATOM 329 CG ARG A 21 -4.301 0.826 -13.776 1.00 0.00 C ATOM 330 CD ARG A 21 -3.443 -0.199 -13.026 1.00 0.00 C ATOM 331 NE ARG A 21 -2.431 -0.771 -13.955 1.00 0.00 N ATOM 332 CZ ARG A 21 -1.390 -1.399 -13.479 1.00 0.00 C ATOM 333 NH1 ARG A 21 -1.228 -1.508 -12.190 1.00 0.00 N ATOM 334 NH2 ARG A 21 -0.509 -1.912 -14.294 1.00 0.00 N ATOM 0 H ARG A 21 -4.849 3.351 -11.710 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.975 2.691 -14.402 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.302 1.154 -11.878 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.338 0.472 -13.116 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.610 0.418 -14.738 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.714 1.721 -13.983 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.948 0.275 -12.179 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.073 -0.992 -12.624 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.551 -0.673 -14.963 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.914 -1.103 -11.554 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.415 -1.999 -11.818 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.634 -1.822 -15.302 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.304 -2.403 -13.923 1.00 0.00 H new ATOM 348 N LYS A 22 -7.860 2.083 -11.836 1.00 0.00 N ATOM 349 CA LYS A 22 -9.217 2.317 -11.271 1.00 0.00 C ATOM 350 C LYS A 22 -9.284 1.793 -9.834 1.00 0.00 C ATOM 351 O LYS A 22 -10.191 1.063 -9.484 1.00 0.00 O ATOM 352 CB LYS A 22 -10.281 1.624 -12.130 1.00 0.00 C ATOM 353 CG LYS A 22 -9.899 0.154 -12.352 1.00 0.00 C ATOM 354 CD LYS A 22 -11.141 -0.648 -12.754 1.00 0.00 C ATOM 355 CE LYS A 22 -11.826 0.021 -13.949 1.00 0.00 C ATOM 356 NZ LYS A 22 -10.811 0.331 -14.993 1.00 0.00 N ATOM 0 H LYS A 22 -7.334 1.319 -11.411 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.413 3.389 -11.270 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.253 1.686 -11.640 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.374 2.133 -13.089 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.139 0.079 -13.130 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.466 -0.260 -11.442 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.859 -1.669 -13.010 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.833 -0.710 -11.914 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.594 -0.637 -14.357 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.326 0.935 -13.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.248 0.261 -15.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.449 1.295 -14.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.025 -0.347 -14.925 1.00 0.00 H new ATOM 370 N LEU A 23 -8.338 2.152 -9.000 1.00 0.00 N ATOM 371 CA LEU A 23 -8.355 1.663 -7.578 1.00 0.00 C ATOM 372 C LEU A 23 -8.112 2.839 -6.626 1.00 0.00 C ATOM 373 O LEU A 23 -7.384 3.758 -6.929 1.00 0.00 O ATOM 374 CB LEU A 23 -7.233 0.640 -7.366 1.00 0.00 C ATOM 375 CG LEU A 23 -7.355 -0.545 -8.329 1.00 0.00 C ATOM 376 CD1 LEU A 23 -6.108 -1.417 -8.169 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.601 -1.374 -7.997 1.00 0.00 C ATOM 0 H LEU A 23 -7.555 2.761 -9.238 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.324 1.206 -7.378 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.267 1.125 -7.507 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.261 0.278 -6.338 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.443 -0.182 -9.353 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.171 -2.269 -8.845 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.221 -0.830 -8.406 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.043 -1.774 -7.141 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.675 -2.213 -8.689 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.526 -1.751 -6.977 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.489 -0.749 -8.088 1.00 0.00 H new ATOM 389 N SER A 24 -8.708 2.809 -5.463 1.00 0.00 N ATOM 390 CA SER A 24 -8.500 3.918 -4.482 1.00 0.00 C ATOM 391 C SER A 24 -8.593 3.357 -3.063 1.00 0.00 C ATOM 392 O SER A 24 -9.558 2.707 -2.717 1.00 0.00 O ATOM 393 CB SER A 24 -9.577 4.984 -4.680 1.00 0.00 C ATOM 394 OG SER A 24 -10.851 4.357 -4.758 1.00 0.00 O ATOM 0 H SER A 24 -9.330 2.065 -5.149 1.00 0.00 H new ATOM 0 HA SER A 24 -7.518 4.364 -4.637 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.558 5.694 -3.853 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.381 5.550 -5.591 1.00 0.00 H new ATOM 0 HG SER A 24 -11.544 5.039 -4.883 1.00 0.00 H new ATOM 400 N LEU A 25 -7.592 3.593 -2.244 1.00 0.00 N ATOM 401 CA LEU A 25 -7.606 3.066 -0.835 1.00 0.00 C ATOM 402 C LEU A 25 -9.031 3.094 -0.260 1.00 0.00 C ATOM 403 O LEU A 25 -9.567 2.086 0.156 1.00 0.00 O ATOM 404 CB LEU A 25 -6.702 3.935 0.051 1.00 0.00 C ATOM 405 CG LEU A 25 -5.270 3.974 -0.517 1.00 0.00 C ATOM 406 CD1 LEU A 25 -4.534 5.201 0.027 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.503 2.711 -0.105 1.00 0.00 C ATOM 0 H LEU A 25 -6.761 4.131 -2.491 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.244 2.038 -0.851 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.104 4.946 0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.687 3.538 1.066 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.326 4.026 -1.604 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.522 5.226 -0.376 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.065 6.105 -0.270 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.490 5.146 1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.493 2.750 -0.512 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.454 2.653 0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.017 1.831 -0.492 1.00 0.00 H new ATOM 419 N SER A 26 -9.642 4.239 -0.224 1.00 0.00 N ATOM 420 CA SER A 26 -11.023 4.330 0.331 1.00 0.00 C ATOM 421 C SER A 26 -11.921 3.255 -0.291 1.00 0.00 C ATOM 422 O SER A 26 -12.725 2.646 0.383 1.00 0.00 O ATOM 423 CB SER A 26 -11.603 5.712 0.029 1.00 0.00 C ATOM 424 OG SER A 26 -12.984 5.727 0.367 1.00 0.00 O ATOM 0 H SER A 26 -9.248 5.120 -0.554 1.00 0.00 H new ATOM 0 HA SER A 26 -10.980 4.174 1.409 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.070 6.475 0.597 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.473 5.951 -1.026 1.00 0.00 H new ATOM 0 HG SER A 26 -13.358 6.612 0.176 1.00 0.00 H new ATOM 430 N ALA A 27 -11.801 3.022 -1.570 1.00 0.00 N ATOM 431 CA ALA A 27 -12.664 1.995 -2.226 1.00 0.00 C ATOM 432 C ALA A 27 -12.259 0.588 -1.777 1.00 0.00 C ATOM 433 O ALA A 27 -13.091 -0.230 -1.438 1.00 0.00 O ATOM 434 CB ALA A 27 -12.511 2.103 -3.745 1.00 0.00 C ATOM 0 H ALA A 27 -11.144 3.497 -2.189 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.701 2.172 -1.940 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -13.139 1.355 -4.228 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.815 3.098 -4.071 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.470 1.934 -4.019 1.00 0.00 H new ATOM 440 N LEU A 28 -10.991 0.295 -1.772 1.00 0.00 N ATOM 441 CA LEU A 28 -10.536 -1.059 -1.354 1.00 0.00 C ATOM 442 C LEU A 28 -10.914 -1.299 0.107 1.00 0.00 C ATOM 443 O LEU A 28 -11.101 -2.419 0.535 1.00 0.00 O ATOM 444 CB LEU A 28 -9.012 -1.137 -1.511 1.00 0.00 C ATOM 445 CG LEU A 28 -8.650 -1.438 -2.965 1.00 0.00 C ATOM 446 CD1 LEU A 28 -9.383 -0.470 -3.900 1.00 0.00 C ATOM 447 CD2 LEU A 28 -7.138 -1.284 -3.154 1.00 0.00 C ATOM 0 H LEU A 28 -10.246 0.938 -2.041 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.012 -1.818 -1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.558 -0.195 -1.202 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.610 -1.913 -0.860 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.949 -2.459 -3.204 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.119 -0.692 -4.934 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.459 -0.582 -3.769 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.093 0.554 -3.664 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.877 -1.498 -4.190 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.843 -0.264 -2.909 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.616 -1.980 -2.497 1.00 0.00 H new ATOM 459 N SER A 29 -11.022 -0.256 0.871 1.00 0.00 N ATOM 460 CA SER A 29 -11.373 -0.418 2.310 1.00 0.00 C ATOM 461 C SER A 29 -12.809 -0.941 2.459 1.00 0.00 C ATOM 462 O SER A 29 -13.043 -1.984 3.038 1.00 0.00 O ATOM 463 CB SER A 29 -11.267 0.932 3.009 1.00 0.00 C ATOM 464 OG SER A 29 -9.912 1.357 3.006 1.00 0.00 O ATOM 0 H SER A 29 -10.883 0.707 0.564 1.00 0.00 H new ATOM 0 HA SER A 29 -10.684 -1.133 2.759 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.892 1.667 2.502 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.633 0.854 4.033 1.00 0.00 H new ATOM 0 HG SER A 29 -9.704 1.779 2.147 1.00 0.00 H new ATOM 470 N ARG A 30 -13.776 -0.212 1.964 1.00 0.00 N ATOM 471 CA ARG A 30 -15.196 -0.654 2.096 1.00 0.00 C ATOM 472 C ARG A 30 -15.468 -1.889 1.232 1.00 0.00 C ATOM 473 O ARG A 30 -16.412 -2.618 1.468 1.00 0.00 O ATOM 474 CB ARG A 30 -16.132 0.481 1.667 1.00 0.00 C ATOM 475 CG ARG A 30 -15.718 0.998 0.284 1.00 0.00 C ATOM 476 CD ARG A 30 -16.822 1.899 -0.295 1.00 0.00 C ATOM 477 NE ARG A 30 -17.816 1.062 -1.024 1.00 0.00 N ATOM 478 CZ ARG A 30 -18.982 1.560 -1.341 1.00 0.00 C ATOM 479 NH1 ARG A 30 -19.280 2.786 -1.008 1.00 0.00 N ATOM 480 NH2 ARG A 30 -19.847 0.832 -1.992 1.00 0.00 N ATOM 0 H ARG A 30 -13.643 0.672 1.473 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.378 -0.912 3.139 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -17.162 0.125 1.639 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -16.094 1.291 2.395 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.785 1.556 0.360 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -15.534 0.159 -0.387 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -17.313 2.451 0.506 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -16.387 2.637 -0.970 1.00 0.00 H new ATOM 0 HE ARG A 30 -17.586 0.101 -1.276 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -18.603 3.356 -0.500 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -20.190 3.175 -1.255 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -19.613 -0.126 -2.254 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -20.757 1.221 -2.239 1.00 0.00 H new ATOM 494 N GLN A 31 -14.673 -2.131 0.229 1.00 0.00 N ATOM 495 CA GLN A 31 -14.924 -3.317 -0.637 1.00 0.00 C ATOM 496 C GLN A 31 -14.721 -4.604 0.175 1.00 0.00 C ATOM 497 O GLN A 31 -15.359 -5.606 -0.079 1.00 0.00 O ATOM 498 CB GLN A 31 -13.956 -3.289 -1.833 1.00 0.00 C ATOM 499 CG GLN A 31 -14.559 -2.476 -2.987 1.00 0.00 C ATOM 500 CD GLN A 31 -13.639 -2.560 -4.207 1.00 0.00 C ATOM 501 OE1 GLN A 31 -12.567 -1.985 -4.216 1.00 0.00 O ATOM 502 NE2 GLN A 31 -14.014 -3.260 -5.242 1.00 0.00 N ATOM 0 H GLN A 31 -13.865 -1.564 -0.028 1.00 0.00 H new ATOM 0 HA GLN A 31 -15.950 -3.290 -1.004 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -13.005 -2.852 -1.529 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.748 -4.306 -2.165 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -15.548 -2.859 -3.237 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.687 -1.436 -2.686 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -14.913 -3.742 -5.233 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -13.408 -3.326 -6.060 1.00 0.00 H new ATOM 511 N PHE A 32 -13.842 -4.585 1.150 1.00 0.00 N ATOM 512 CA PHE A 32 -13.596 -5.815 1.976 1.00 0.00 C ATOM 513 C PHE A 32 -14.281 -5.666 3.336 1.00 0.00 C ATOM 514 O PHE A 32 -14.672 -6.645 3.944 1.00 0.00 O ATOM 515 CB PHE A 32 -12.084 -6.012 2.161 1.00 0.00 C ATOM 516 CG PHE A 32 -11.506 -6.613 0.898 1.00 0.00 C ATOM 517 CD1 PHE A 32 -11.495 -8.011 0.728 1.00 0.00 C ATOM 518 CD2 PHE A 32 -10.997 -5.777 -0.113 1.00 0.00 C ATOM 519 CE1 PHE A 32 -10.973 -8.573 -0.453 1.00 0.00 C ATOM 520 CE2 PHE A 32 -10.477 -6.339 -1.295 1.00 0.00 C ATOM 521 CZ PHE A 32 -10.466 -7.737 -1.465 1.00 0.00 C ATOM 0 H PHE A 32 -13.284 -3.772 1.411 1.00 0.00 H new ATOM 0 HA PHE A 32 -14.008 -6.687 1.468 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.604 -5.058 2.377 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.891 -6.666 3.011 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.887 -8.652 1.504 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.005 -4.705 0.017 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -10.962 -9.645 -0.582 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -10.087 -5.698 -2.071 1.00 0.00 H new ATOM 0 HZ PHE A 32 -10.068 -8.167 -2.372 1.00 0.00 H new ATOM 531 N GLY A 33 -14.449 -4.455 3.816 1.00 0.00 N ATOM 532 CA GLY A 33 -15.131 -4.246 5.133 1.00 0.00 C ATOM 533 C GLY A 33 -14.305 -3.319 6.025 1.00 0.00 C ATOM 534 O GLY A 33 -14.814 -2.358 6.568 1.00 0.00 O ATOM 0 H GLY A 33 -14.142 -3.601 3.350 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.121 -3.818 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.275 -5.205 5.630 1.00 0.00 H new ATOM 538 N TYR A 34 -13.042 -3.598 6.197 1.00 0.00 N ATOM 539 CA TYR A 34 -12.208 -2.728 7.081 1.00 0.00 C ATOM 540 C TYR A 34 -12.452 -1.251 6.744 1.00 0.00 C ATOM 541 O TYR A 34 -12.292 -0.817 5.619 1.00 0.00 O ATOM 542 CB TYR A 34 -10.723 -3.061 6.905 1.00 0.00 C ATOM 543 CG TYR A 34 -10.522 -4.563 6.905 1.00 0.00 C ATOM 544 CD1 TYR A 34 -11.060 -5.359 7.940 1.00 0.00 C ATOM 545 CD2 TYR A 34 -9.795 -5.169 5.863 1.00 0.00 C ATOM 546 CE1 TYR A 34 -10.869 -6.753 7.929 1.00 0.00 C ATOM 547 CE2 TYR A 34 -9.607 -6.561 5.855 1.00 0.00 C ATOM 548 CZ TYR A 34 -10.143 -7.354 6.886 1.00 0.00 C ATOM 549 OH TYR A 34 -9.956 -8.721 6.873 1.00 0.00 O ATOM 0 H TYR A 34 -12.552 -4.384 5.769 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.490 -2.911 8.118 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.356 -2.637 5.970 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -10.143 -2.609 7.710 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.619 -4.897 8.741 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.382 -4.564 5.070 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.280 -7.361 8.721 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -9.049 -7.024 5.055 1.00 0.00 H new ATOM 0 HH TYR A 34 -9.434 -8.972 6.083 1.00 0.00 H new ATOM 559 N ALA A 35 -12.853 -0.480 7.720 1.00 0.00 N ATOM 560 CA ALA A 35 -13.125 0.968 7.482 1.00 0.00 C ATOM 561 C ALA A 35 -11.927 1.602 6.741 1.00 0.00 C ATOM 562 O ALA A 35 -10.862 1.019 6.696 1.00 0.00 O ATOM 563 CB ALA A 35 -13.353 1.661 8.846 1.00 0.00 C ATOM 0 H ALA A 35 -13.005 -0.794 8.679 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.015 1.091 6.865 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.553 2.721 8.687 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -14.204 1.203 9.349 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.462 1.549 9.464 1.00 0.00 H new ATOM 569 N PRO A 36 -12.128 2.787 6.186 1.00 0.00 N ATOM 570 CA PRO A 36 -11.051 3.493 5.458 1.00 0.00 C ATOM 571 C PRO A 36 -9.880 3.793 6.410 1.00 0.00 C ATOM 572 O PRO A 36 -8.752 3.947 5.988 1.00 0.00 O ATOM 573 CB PRO A 36 -11.705 4.799 4.946 1.00 0.00 C ATOM 574 CG PRO A 36 -13.141 4.866 5.543 1.00 0.00 C ATOM 575 CD PRO A 36 -13.421 3.511 6.232 1.00 0.00 C ATOM 0 HA PRO A 36 -10.642 2.903 4.638 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.121 5.667 5.253 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.741 4.808 3.857 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.221 5.684 6.259 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.874 5.056 4.759 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.759 3.652 7.259 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.203 2.957 5.712 1.00 0.00 H new ATOM 583 N THR A 37 -10.146 3.885 7.684 1.00 0.00 N ATOM 584 CA THR A 37 -9.051 4.181 8.651 1.00 0.00 C ATOM 585 C THR A 37 -8.055 3.020 8.676 1.00 0.00 C ATOM 586 O THR A 37 -6.860 3.213 8.591 1.00 0.00 O ATOM 587 CB THR A 37 -9.647 4.370 10.050 1.00 0.00 C ATOM 588 OG1 THR A 37 -10.227 3.148 10.486 1.00 0.00 O ATOM 589 CG2 THR A 37 -10.719 5.459 10.009 1.00 0.00 C ATOM 0 H THR A 37 -11.072 3.768 8.097 1.00 0.00 H new ATOM 0 HA THR A 37 -8.535 5.091 8.345 1.00 0.00 H new ATOM 0 HB THR A 37 -8.859 4.666 10.742 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.607 3.267 11.381 1.00 0.00 H new ATOM 0 HG21 THR A 37 -11.141 5.591 11.005 1.00 0.00 H new ATOM 0 HG22 THR A 37 -10.273 6.396 9.676 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.508 5.167 9.316 1.00 0.00 H new ATOM 597 N THR A 38 -8.536 1.815 8.792 1.00 0.00 N ATOM 598 CA THR A 38 -7.622 0.638 8.826 1.00 0.00 C ATOM 599 C THR A 38 -6.728 0.625 7.578 1.00 0.00 C ATOM 600 O THR A 38 -5.517 0.679 7.668 1.00 0.00 O ATOM 601 CB THR A 38 -8.468 -0.641 8.871 1.00 0.00 C ATOM 602 OG1 THR A 38 -9.010 -0.797 10.176 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.615 -1.869 8.527 1.00 0.00 C ATOM 0 H THR A 38 -9.529 1.592 8.865 1.00 0.00 H new ATOM 0 HA THR A 38 -6.985 0.696 9.708 1.00 0.00 H new ATOM 0 HB THR A 38 -9.270 -0.557 8.137 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.553 -1.612 10.209 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.235 -2.765 8.565 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.202 -1.756 7.525 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.801 -1.960 9.247 1.00 0.00 H new ATOM 611 N LEU A 39 -7.317 0.524 6.420 1.00 0.00 N ATOM 612 CA LEU A 39 -6.506 0.476 5.172 1.00 0.00 C ATOM 613 C LEU A 39 -5.486 1.619 5.161 1.00 0.00 C ATOM 614 O LEU A 39 -4.295 1.396 5.092 1.00 0.00 O ATOM 615 CB LEU A 39 -7.438 0.590 3.961 1.00 0.00 C ATOM 616 CG LEU A 39 -6.725 0.099 2.693 1.00 0.00 C ATOM 617 CD1 LEU A 39 -6.467 -1.425 2.757 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.599 0.427 1.481 1.00 0.00 C ATOM 0 H LEU A 39 -8.327 0.473 6.283 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.966 -0.470 5.127 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.340 0.002 4.131 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.753 1.626 3.832 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.760 0.600 2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.961 -1.747 1.847 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.841 -1.652 3.620 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -7.417 -1.951 2.849 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.105 0.084 0.572 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.562 -0.073 1.581 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.754 1.505 1.425 1.00 0.00 H new ATOM 630 N ALA A 40 -5.937 2.839 5.221 1.00 0.00 N ATOM 631 CA ALA A 40 -4.980 3.983 5.208 1.00 0.00 C ATOM 632 C ALA A 40 -3.955 3.813 6.334 1.00 0.00 C ATOM 633 O ALA A 40 -2.765 3.939 6.132 1.00 0.00 O ATOM 634 CB ALA A 40 -5.748 5.291 5.414 1.00 0.00 C ATOM 0 H ALA A 40 -6.923 3.095 5.278 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.462 4.009 4.249 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.050 6.128 5.405 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.475 5.416 4.612 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.266 5.261 6.372 1.00 0.00 H new ATOM 640 N ASN A 41 -4.418 3.536 7.521 1.00 0.00 N ATOM 641 CA ASN A 41 -3.490 3.368 8.679 1.00 0.00 C ATOM 642 C ASN A 41 -2.452 2.279 8.387 1.00 0.00 C ATOM 643 O ASN A 41 -1.500 2.112 9.125 1.00 0.00 O ATOM 644 CB ASN A 41 -4.295 2.977 9.920 1.00 0.00 C ATOM 645 CG ASN A 41 -3.342 2.763 11.097 1.00 0.00 C ATOM 646 OD1 ASN A 41 -2.233 3.261 11.095 1.00 0.00 O ATOM 647 ND2 ASN A 41 -3.728 2.034 12.108 1.00 0.00 N ATOM 0 H ASN A 41 -5.407 3.418 7.742 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.971 4.311 8.850 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.017 3.758 10.160 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.862 2.067 9.727 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -3.099 1.882 12.897 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.658 1.616 12.110 1.00 0.00 H new ATOM 654 N ALA A 42 -2.619 1.531 7.331 1.00 0.00 N ATOM 655 CA ALA A 42 -1.625 0.462 7.026 1.00 0.00 C ATOM 656 C ALA A 42 -0.328 1.099 6.523 1.00 0.00 C ATOM 657 O ALA A 42 0.671 0.433 6.338 1.00 0.00 O ATOM 658 CB ALA A 42 -2.184 -0.473 5.951 1.00 0.00 C ATOM 0 H ALA A 42 -3.393 1.612 6.671 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.423 -0.110 7.932 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.454 -1.252 5.731 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.106 -0.930 6.310 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.390 0.097 5.045 1.00 0.00 H new ATOM 664 N LEU A 43 -0.337 2.382 6.295 1.00 0.00 N ATOM 665 CA LEU A 43 0.891 3.069 5.802 1.00 0.00 C ATOM 666 C LEU A 43 1.788 3.453 6.986 1.00 0.00 C ATOM 667 O LEU A 43 2.850 4.012 6.802 1.00 0.00 O ATOM 668 CB LEU A 43 0.502 4.342 5.042 1.00 0.00 C ATOM 669 CG LEU A 43 -0.513 4.014 3.940 1.00 0.00 C ATOM 670 CD1 LEU A 43 -1.085 5.317 3.376 1.00 0.00 C ATOM 671 CD2 LEU A 43 0.169 3.228 2.811 1.00 0.00 C ATOM 0 H LEU A 43 -1.146 2.989 6.429 1.00 0.00 H new ATOM 0 HA LEU A 43 1.429 2.392 5.139 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.077 5.070 5.732 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.390 4.798 4.604 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.315 3.408 4.362 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.807 5.088 2.592 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.579 5.873 4.173 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.277 5.919 2.960 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.561 3.000 2.034 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.976 3.826 2.387 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.577 2.299 3.209 1.00 0.00 H new ATOM 683 N GLU A 44 1.361 3.183 8.202 1.00 0.00 N ATOM 684 CA GLU A 44 2.188 3.565 9.398 1.00 0.00 C ATOM 685 C GLU A 44 2.338 2.389 10.368 1.00 0.00 C ATOM 686 O GLU A 44 3.436 2.016 10.730 1.00 0.00 O ATOM 687 CB GLU A 44 1.500 4.722 10.129 1.00 0.00 C ATOM 688 CG GLU A 44 1.318 5.899 9.169 1.00 0.00 C ATOM 689 CD GLU A 44 0.947 7.153 9.962 1.00 0.00 C ATOM 690 OE1 GLU A 44 1.711 7.524 10.836 1.00 0.00 O ATOM 691 OE2 GLU A 44 -0.097 7.717 9.681 1.00 0.00 O ATOM 0 H GLU A 44 0.480 2.717 8.417 1.00 0.00 H new ATOM 0 HA GLU A 44 3.179 3.858 9.052 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.532 4.399 10.512 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.097 5.029 10.988 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.237 6.070 8.608 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.538 5.672 8.442 1.00 0.00 H new ATOM 698 N ARG A 45 1.255 1.817 10.822 1.00 0.00 N ATOM 699 CA ARG A 45 1.370 0.689 11.793 1.00 0.00 C ATOM 700 C ARG A 45 1.857 -0.577 11.087 1.00 0.00 C ATOM 701 O ARG A 45 1.596 -0.792 9.919 1.00 0.00 O ATOM 702 CB ARG A 45 0.007 0.416 12.439 1.00 0.00 C ATOM 703 CG ARG A 45 0.200 -0.457 13.685 1.00 0.00 C ATOM 704 CD ARG A 45 -1.150 -0.708 14.371 1.00 0.00 C ATOM 705 NE ARG A 45 -1.834 -1.857 13.715 1.00 0.00 N ATOM 706 CZ ARG A 45 -2.831 -2.451 14.313 1.00 0.00 C ATOM 707 NH1 ARG A 45 -3.228 -2.041 15.486 1.00 0.00 N ATOM 708 NH2 ARG A 45 -3.429 -3.459 13.738 1.00 0.00 N ATOM 0 H ARG A 45 0.303 2.079 10.566 1.00 0.00 H new ATOM 0 HA ARG A 45 2.091 0.968 12.562 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.474 1.356 12.711 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.651 -0.085 11.729 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.656 -1.407 13.405 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.883 0.033 14.379 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.999 -0.917 15.430 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.773 0.184 14.308 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.523 -2.180 12.799 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.759 -1.255 15.937 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.007 -2.506 15.952 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.117 -3.782 12.822 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -4.208 -3.924 14.205 1.00 0.00 H new ATOM 722 N HIS A 46 2.552 -1.422 11.797 1.00 0.00 N ATOM 723 CA HIS A 46 3.060 -2.684 11.188 1.00 0.00 C ATOM 724 C HIS A 46 1.887 -3.628 10.919 1.00 0.00 C ATOM 725 O HIS A 46 1.249 -4.122 11.829 1.00 0.00 O ATOM 726 CB HIS A 46 4.046 -3.354 12.150 1.00 0.00 C ATOM 727 CG HIS A 46 4.462 -4.688 11.592 1.00 0.00 C ATOM 728 ND1 HIS A 46 5.428 -4.808 10.605 1.00 0.00 N ATOM 729 CD2 HIS A 46 4.050 -5.969 11.871 1.00 0.00 C ATOM 730 CE1 HIS A 46 5.563 -6.118 10.326 1.00 0.00 C ATOM 731 NE2 HIS A 46 4.746 -6.869 11.069 1.00 0.00 N ATOM 0 H HIS A 46 2.792 -1.292 12.780 1.00 0.00 H new ATOM 0 HA HIS A 46 3.566 -2.457 10.250 1.00 0.00 H new ATOM 0 HB2 HIS A 46 4.920 -2.719 12.293 1.00 0.00 H new ATOM 0 HB3 HIS A 46 3.584 -3.485 13.129 1.00 0.00 H new ATOM 0 HD2 HIS A 46 3.301 -6.237 12.601 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.248 -6.513 9.591 1.00 0.00 H new ATOM 0 HE2 HIS A 46 4.652 -7.885 11.052 1.00 0.00 H new ATOM 739 N TRP A 47 1.606 -3.888 9.674 1.00 0.00 N ATOM 740 CA TRP A 47 0.484 -4.806 9.330 1.00 0.00 C ATOM 741 C TRP A 47 0.633 -5.207 7.853 1.00 0.00 C ATOM 742 O TRP A 47 -0.122 -4.753 7.016 1.00 0.00 O ATOM 743 CB TRP A 47 -0.849 -4.078 9.559 1.00 0.00 C ATOM 744 CG TRP A 47 -2.009 -4.997 9.308 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.122 -6.274 9.759 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.233 -4.720 8.567 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.327 -6.797 9.326 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.049 -5.882 8.591 1.00 0.00 C ATOM 749 CE3 TRP A 47 -3.709 -3.583 7.876 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.296 -5.916 7.950 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -4.966 -3.612 7.231 1.00 0.00 C ATOM 752 CH2 TRP A 47 -5.755 -4.778 7.268 1.00 0.00 C ATOM 0 H TRP A 47 2.108 -3.502 8.874 1.00 0.00 H new ATOM 0 HA TRP A 47 0.503 -5.699 9.955 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -0.892 -3.702 10.581 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -0.915 -3.214 8.898 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -1.390 -6.796 10.358 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.643 -7.746 9.527 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.108 -2.686 7.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -5.899 -6.811 7.981 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.323 -2.737 6.708 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.714 -4.797 6.771 1.00 0.00 H new ATOM 763 N PRO A 48 1.634 -6.021 7.568 1.00 0.00 N ATOM 764 CA PRO A 48 1.918 -6.466 6.184 1.00 0.00 C ATOM 765 C PRO A 48 0.697 -7.165 5.555 1.00 0.00 C ATOM 766 O PRO A 48 0.621 -7.318 4.351 1.00 0.00 O ATOM 767 CB PRO A 48 3.122 -7.428 6.318 1.00 0.00 C ATOM 768 CG PRO A 48 3.634 -7.327 7.782 1.00 0.00 C ATOM 769 CD PRO A 48 2.567 -6.556 8.588 1.00 0.00 C ATOM 0 HA PRO A 48 2.140 -5.629 5.522 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.825 -8.450 6.085 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.910 -7.157 5.616 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.791 -8.320 8.204 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.592 -6.809 7.819 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.052 -7.211 9.290 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.017 -5.753 9.172 1.00 0.00 H new ATOM 777 N LYS A 49 -0.256 -7.581 6.341 1.00 0.00 N ATOM 778 CA LYS A 49 -1.448 -8.256 5.751 1.00 0.00 C ATOM 779 C LYS A 49 -2.280 -7.220 4.988 1.00 0.00 C ATOM 780 O LYS A 49 -2.874 -7.512 3.965 1.00 0.00 O ATOM 781 CB LYS A 49 -2.300 -8.877 6.867 1.00 0.00 C ATOM 782 CG LYS A 49 -3.323 -9.871 6.270 1.00 0.00 C ATOM 783 CD LYS A 49 -2.738 -11.289 6.256 1.00 0.00 C ATOM 784 CE LYS A 49 -3.626 -12.200 5.406 1.00 0.00 C ATOM 785 NZ LYS A 49 -5.009 -12.206 5.960 1.00 0.00 N ATOM 0 H LYS A 49 -0.263 -7.485 7.356 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.123 -9.044 5.072 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -1.657 -9.391 7.581 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.822 -8.092 7.415 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.242 -9.855 6.856 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.586 -9.568 5.256 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.725 -11.272 5.853 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.670 -11.676 7.273 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.638 -11.852 4.373 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.223 -13.213 5.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.532 -13.021 5.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.967 -12.274 6.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.495 -11.327 5.690 1.00 0.00 H new ATOM 799 N GLY A 50 -2.317 -6.009 5.473 1.00 0.00 N ATOM 800 CA GLY A 50 -3.101 -4.951 4.776 1.00 0.00 C ATOM 801 C GLY A 50 -2.438 -4.638 3.433 1.00 0.00 C ATOM 802 O GLY A 50 -3.082 -4.208 2.494 1.00 0.00 O ATOM 0 H GLY A 50 -1.838 -5.707 6.321 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.127 -5.285 4.620 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.148 -4.052 5.390 1.00 0.00 H new ATOM 806 N GLU A 51 -1.154 -4.852 3.333 1.00 0.00 N ATOM 807 CA GLU A 51 -0.454 -4.576 2.053 1.00 0.00 C ATOM 808 C GLU A 51 -0.883 -5.625 1.031 1.00 0.00 C ATOM 809 O GLU A 51 -1.008 -5.350 -0.144 1.00 0.00 O ATOM 810 CB GLU A 51 1.055 -4.651 2.276 1.00 0.00 C ATOM 811 CG GLU A 51 1.431 -3.728 3.435 1.00 0.00 C ATOM 812 CD GLU A 51 2.952 -3.683 3.583 1.00 0.00 C ATOM 813 OE1 GLU A 51 3.546 -4.738 3.729 1.00 0.00 O ATOM 814 OE2 GLU A 51 3.498 -2.592 3.550 1.00 0.00 O ATOM 0 H GLU A 51 -0.562 -5.206 4.084 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.708 -3.581 1.688 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.353 -5.676 2.498 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.585 -4.354 1.371 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.043 -2.725 3.255 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.976 -4.084 4.359 1.00 0.00 H new ATOM 821 N GLN A 52 -1.127 -6.826 1.480 1.00 0.00 N ATOM 822 CA GLN A 52 -1.567 -7.889 0.539 1.00 0.00 C ATOM 823 C GLN A 52 -2.888 -7.455 -0.096 1.00 0.00 C ATOM 824 O GLN A 52 -3.140 -7.699 -1.258 1.00 0.00 O ATOM 825 CB GLN A 52 -1.761 -9.201 1.301 1.00 0.00 C ATOM 826 CG GLN A 52 -0.401 -9.710 1.785 1.00 0.00 C ATOM 827 CD GLN A 52 -0.594 -10.973 2.627 1.00 0.00 C ATOM 828 OE1 GLN A 52 -1.437 -11.012 3.502 1.00 0.00 O ATOM 829 NE2 GLN A 52 0.160 -12.013 2.402 1.00 0.00 N ATOM 0 H GLN A 52 -1.040 -7.114 2.455 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.815 -8.042 -0.235 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.428 -9.047 2.150 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.232 -9.943 0.656 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.243 -9.925 0.932 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.097 -8.941 2.375 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.867 -11.981 1.668 1.00 0.00 H new ATOM 0 HE22 GLN A 52 0.042 -12.859 2.960 1.00 0.00 H new ATOM 838 N ILE A 53 -3.728 -6.793 0.657 1.00 0.00 N ATOM 839 CA ILE A 53 -5.028 -6.325 0.091 1.00 0.00 C ATOM 840 C ILE A 53 -4.749 -5.417 -1.112 1.00 0.00 C ATOM 841 O ILE A 53 -5.252 -5.633 -2.197 1.00 0.00 O ATOM 842 CB ILE A 53 -5.800 -5.539 1.161 1.00 0.00 C ATOM 843 CG1 ILE A 53 -5.919 -6.386 2.433 1.00 0.00 C ATOM 844 CG2 ILE A 53 -7.206 -5.197 0.655 1.00 0.00 C ATOM 845 CD1 ILE A 53 -6.757 -5.637 3.477 1.00 0.00 C ATOM 0 H ILE A 53 -3.570 -6.557 1.637 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.624 -7.182 -0.224 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.260 -4.617 1.377 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.382 -7.345 2.201 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -4.928 -6.599 2.833 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.743 -4.640 1.422 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -7.130 -4.591 -0.248 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.745 -6.117 0.430 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -6.839 -6.242 4.380 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.276 -4.689 3.718 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.752 -5.446 3.076 1.00 0.00 H new ATOM 857 N ILE A 54 -3.954 -4.399 -0.926 1.00 0.00 N ATOM 858 CA ILE A 54 -3.646 -3.470 -2.052 1.00 0.00 C ATOM 859 C ILE A 54 -2.851 -4.203 -3.139 1.00 0.00 C ATOM 860 O ILE A 54 -3.179 -4.138 -4.308 1.00 0.00 O ATOM 861 CB ILE A 54 -2.820 -2.296 -1.515 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.724 -1.426 -0.632 1.00 0.00 C ATOM 863 CG2 ILE A 54 -2.277 -1.461 -2.679 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.903 -0.336 0.085 1.00 0.00 C ATOM 0 H ILE A 54 -3.503 -4.169 -0.040 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.577 -3.104 -2.485 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.978 -2.672 -0.933 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.498 -0.962 -1.243 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.230 -2.050 0.105 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.691 -0.629 -2.288 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.644 -2.085 -3.310 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -3.108 -1.074 -3.268 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.564 0.269 0.705 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -2.145 -0.805 0.713 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.418 0.300 -0.655 1.00 0.00 H new ATOM 876 N ALA A 55 -1.803 -4.880 -2.768 1.00 0.00 N ATOM 877 CA ALA A 55 -0.984 -5.596 -3.788 1.00 0.00 C ATOM 878 C ALA A 55 -1.851 -6.619 -4.523 1.00 0.00 C ATOM 879 O ALA A 55 -1.664 -6.876 -5.695 1.00 0.00 O ATOM 880 CB ALA A 55 0.173 -6.316 -3.091 1.00 0.00 C ATOM 0 H ALA A 55 -1.477 -4.970 -1.806 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.591 -4.877 -4.507 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.775 -6.841 -3.833 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.794 -5.587 -2.570 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.225 -7.033 -2.373 1.00 0.00 H new ATOM 886 N ASN A 56 -2.794 -7.203 -3.844 1.00 0.00 N ATOM 887 CA ASN A 56 -3.673 -8.208 -4.501 1.00 0.00 C ATOM 888 C ASN A 56 -4.370 -7.567 -5.705 1.00 0.00 C ATOM 889 O ASN A 56 -4.453 -8.149 -6.770 1.00 0.00 O ATOM 890 CB ASN A 56 -4.720 -8.706 -3.496 1.00 0.00 C ATOM 891 CG ASN A 56 -4.090 -9.755 -2.575 1.00 0.00 C ATOM 892 OD1 ASN A 56 -2.883 -9.849 -2.478 1.00 0.00 O ATOM 893 ND2 ASN A 56 -4.864 -10.554 -1.893 1.00 0.00 N ATOM 0 H ASN A 56 -2.996 -7.028 -2.860 1.00 0.00 H new ATOM 0 HA ASN A 56 -3.073 -9.052 -4.842 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.099 -7.871 -2.907 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.571 -9.136 -4.025 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.455 -11.258 -1.278 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -5.878 -10.475 -1.975 1.00 0.00 H new ATOM 900 N ALA A 57 -4.878 -6.377 -5.541 1.00 0.00 N ATOM 901 CA ALA A 57 -5.577 -5.702 -6.672 1.00 0.00 C ATOM 902 C ALA A 57 -4.599 -5.488 -7.829 1.00 0.00 C ATOM 903 O ALA A 57 -4.996 -5.329 -8.966 1.00 0.00 O ATOM 904 CB ALA A 57 -6.120 -4.350 -6.204 1.00 0.00 C ATOM 0 H ALA A 57 -4.840 -5.842 -4.673 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.403 -6.328 -7.010 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -6.631 -3.857 -7.031 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.822 -4.504 -5.384 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.295 -3.725 -5.863 1.00 0.00 H new ATOM 910 N LEU A 58 -3.323 -5.482 -7.550 1.00 0.00 N ATOM 911 CA LEU A 58 -2.315 -5.276 -8.634 1.00 0.00 C ATOM 912 C LEU A 58 -1.879 -6.644 -9.169 1.00 0.00 C ATOM 913 O LEU A 58 -0.921 -6.754 -9.908 1.00 0.00 O ATOM 914 CB LEU A 58 -1.093 -4.537 -8.053 1.00 0.00 C ATOM 915 CG LEU A 58 -1.276 -3.010 -8.174 1.00 0.00 C ATOM 916 CD1 LEU A 58 -0.389 -2.307 -7.143 1.00 0.00 C ATOM 917 CD2 LEU A 58 -0.870 -2.540 -9.578 1.00 0.00 C ATOM 0 H LEU A 58 -2.933 -5.611 -6.616 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.747 -4.685 -9.442 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.959 -4.811 -7.007 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.190 -4.844 -8.581 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.323 -2.766 -7.997 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.518 -1.228 -7.228 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.671 -2.628 -6.141 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.655 -2.563 -7.326 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.003 -1.461 -9.653 1.00 0.00 H new ATOM 0 HD22 LEU A 58 0.176 -2.790 -9.757 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -1.494 -3.035 -10.322 1.00 0.00 H new ATOM 929 N GLU A 59 -2.571 -7.686 -8.796 1.00 0.00 N ATOM 930 CA GLU A 59 -2.192 -9.044 -9.277 1.00 0.00 C ATOM 931 C GLU A 59 -0.707 -9.295 -8.997 1.00 0.00 C ATOM 932 O GLU A 59 -0.147 -10.282 -9.430 1.00 0.00 O ATOM 933 CB GLU A 59 -2.453 -9.146 -10.777 1.00 0.00 C ATOM 934 CG GLU A 59 -3.956 -9.274 -11.015 1.00 0.00 C ATOM 935 CD GLU A 59 -4.419 -10.677 -10.618 1.00 0.00 C ATOM 936 OE1 GLU A 59 -3.714 -11.622 -10.926 1.00 0.00 O ATOM 937 OE2 GLU A 59 -5.474 -10.781 -10.012 1.00 0.00 O ATOM 0 H GLU A 59 -3.383 -7.655 -8.179 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.789 -9.791 -8.753 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.065 -8.264 -11.287 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.932 -10.009 -11.192 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -4.492 -8.525 -10.433 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -4.186 -9.087 -12.064 1.00 0.00 H new ATOM 944 N THR A 60 -0.065 -8.407 -8.270 1.00 0.00 N ATOM 945 CA THR A 60 1.389 -8.582 -7.952 1.00 0.00 C ATOM 946 C THR A 60 1.562 -8.873 -6.460 1.00 0.00 C ATOM 947 O THR A 60 0.615 -9.178 -5.764 1.00 0.00 O ATOM 948 CB THR A 60 2.159 -7.306 -8.339 1.00 0.00 C ATOM 949 OG1 THR A 60 3.550 -7.595 -8.384 1.00 0.00 O ATOM 950 CG2 THR A 60 1.904 -6.191 -7.319 1.00 0.00 C ATOM 0 H THR A 60 -0.490 -7.565 -7.882 1.00 0.00 H new ATOM 0 HA THR A 60 1.786 -9.422 -8.521 1.00 0.00 H new ATOM 0 HB THR A 60 1.814 -6.970 -9.317 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.983 -7.017 -9.046 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.457 -5.298 -7.610 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.838 -5.964 -7.287 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.235 -6.517 -6.333 1.00 0.00 H new ATOM 958 N LYS A 61 2.777 -8.798 -5.978 1.00 0.00 N ATOM 959 CA LYS A 61 3.059 -9.088 -4.539 1.00 0.00 C ATOM 960 C LYS A 61 3.510 -7.793 -3.824 1.00 0.00 C ATOM 961 O LYS A 61 4.109 -6.942 -4.453 1.00 0.00 O ATOM 962 CB LYS A 61 4.179 -10.139 -4.491 1.00 0.00 C ATOM 963 CG LYS A 61 3.766 -11.387 -5.315 1.00 0.00 C ATOM 964 CD LYS A 61 4.320 -11.300 -6.751 1.00 0.00 C ATOM 965 CE LYS A 61 5.815 -11.657 -6.782 1.00 0.00 C ATOM 966 NZ LYS A 61 6.194 -12.059 -8.165 1.00 0.00 N ATOM 0 H LYS A 61 3.597 -8.544 -6.529 1.00 0.00 H new ATOM 0 HA LYS A 61 2.167 -9.461 -4.036 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.102 -9.718 -4.890 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.379 -10.424 -3.458 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.139 -12.289 -4.830 1.00 0.00 H new ATOM 0 HG3 LYS A 61 2.679 -11.467 -5.343 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.766 -11.978 -7.401 1.00 0.00 H new ATOM 0 HD3 LYS A 61 4.174 -10.293 -7.142 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.412 -10.803 -6.462 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.022 -12.469 -6.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.205 -12.302 -8.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 5.632 -12.885 -8.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 6.010 -11.271 -8.818 1.00 0.00 H new ATOM 980 N PRO A 62 3.221 -7.661 -2.534 1.00 0.00 N ATOM 981 CA PRO A 62 3.613 -6.452 -1.772 1.00 0.00 C ATOM 982 C PRO A 62 5.128 -6.204 -1.873 1.00 0.00 C ATOM 983 O PRO A 62 5.586 -5.083 -1.777 1.00 0.00 O ATOM 984 CB PRO A 62 3.184 -6.742 -0.309 1.00 0.00 C ATOM 985 CG PRO A 62 2.572 -8.172 -0.279 1.00 0.00 C ATOM 986 CD PRO A 62 2.495 -8.678 -1.736 1.00 0.00 C ATOM 0 HA PRO A 62 3.138 -5.551 -2.160 1.00 0.00 H new ATOM 0 HB2 PRO A 62 4.040 -6.677 0.362 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.456 -6.006 0.031 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.187 -8.839 0.326 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.580 -8.155 0.173 1.00 0.00 H new ATOM 0 HD2 PRO A 62 2.955 -9.661 -1.837 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.461 -8.774 -2.066 1.00 0.00 H new ATOM 994 N GLU A 63 5.911 -7.233 -2.044 1.00 0.00 N ATOM 995 CA GLU A 63 7.386 -7.032 -2.131 1.00 0.00 C ATOM 996 C GLU A 63 7.719 -6.096 -3.298 1.00 0.00 C ATOM 997 O GLU A 63 8.845 -5.673 -3.464 1.00 0.00 O ATOM 998 CB GLU A 63 8.080 -8.390 -2.326 1.00 0.00 C ATOM 999 CG GLU A 63 7.900 -8.884 -3.772 1.00 0.00 C ATOM 1000 CD GLU A 63 7.996 -10.413 -3.818 1.00 0.00 C ATOM 1001 OE1 GLU A 63 9.026 -10.934 -3.424 1.00 0.00 O ATOM 1002 OE2 GLU A 63 7.037 -11.034 -4.245 1.00 0.00 O ATOM 0 H GLU A 63 5.596 -8.200 -2.127 1.00 0.00 H new ATOM 0 HA GLU A 63 7.743 -6.578 -1.206 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.142 -8.299 -2.096 1.00 0.00 H new ATOM 0 HB3 GLU A 63 7.665 -9.120 -1.632 1.00 0.00 H new ATOM 0 HG2 GLU A 63 6.934 -8.560 -4.158 1.00 0.00 H new ATOM 0 HG3 GLU A 63 8.663 -8.444 -4.413 1.00 0.00 H new ATOM 1009 N VAL A 64 6.748 -5.773 -4.114 1.00 0.00 N ATOM 1010 CA VAL A 64 7.009 -4.871 -5.282 1.00 0.00 C ATOM 1011 C VAL A 64 6.707 -3.419 -4.896 1.00 0.00 C ATOM 1012 O VAL A 64 7.299 -2.496 -5.419 1.00 0.00 O ATOM 1013 CB VAL A 64 6.102 -5.278 -6.446 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.441 -4.442 -7.681 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.314 -6.760 -6.766 1.00 0.00 C ATOM 0 H VAL A 64 5.784 -6.094 -4.024 1.00 0.00 H new ATOM 0 HA VAL A 64 8.055 -4.958 -5.576 1.00 0.00 H new ATOM 0 HB VAL A 64 5.062 -5.108 -6.166 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.793 -4.735 -8.507 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.290 -3.386 -7.458 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.482 -4.609 -7.959 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.668 -7.049 -7.595 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.355 -6.927 -7.042 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.070 -7.360 -5.889 1.00 0.00 H new ATOM 1025 N ILE A 65 5.788 -3.206 -3.994 1.00 0.00 N ATOM 1026 CA ILE A 65 5.440 -1.807 -3.587 1.00 0.00 C ATOM 1027 C ILE A 65 6.317 -1.359 -2.413 1.00 0.00 C ATOM 1028 O ILE A 65 6.516 -0.182 -2.203 1.00 0.00 O ATOM 1029 CB ILE A 65 3.963 -1.757 -3.178 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.078 -2.171 -4.375 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.611 -0.334 -2.729 1.00 0.00 C ATOM 1032 CD1 ILE A 65 1.772 -2.804 -3.868 1.00 0.00 C ATOM 0 H ILE A 65 5.261 -3.938 -3.519 1.00 0.00 H new ATOM 0 HA ILE A 65 5.615 -1.135 -4.427 1.00 0.00 H new ATOM 0 HB ILE A 65 3.786 -2.448 -2.354 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.855 -1.300 -4.991 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.614 -2.879 -5.007 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.562 -0.294 -2.437 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.235 -0.056 -1.880 1.00 0.00 H new ATOM 0 HG23 ILE A 65 3.786 0.361 -3.551 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.154 -3.093 -4.718 1.00 0.00 H new ATOM 0 HD12 ILE A 65 2.003 -3.686 -3.271 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.232 -2.082 -3.255 1.00 0.00 H new ATOM 1044 N TRP A 66 6.857 -2.283 -1.650 1.00 0.00 N ATOM 1045 CA TRP A 66 7.733 -1.894 -0.489 1.00 0.00 C ATOM 1046 C TRP A 66 9.015 -2.746 -0.478 1.00 0.00 C ATOM 1047 O TRP A 66 9.173 -3.596 0.375 1.00 0.00 O ATOM 1048 CB TRP A 66 6.953 -2.105 0.816 1.00 0.00 C ATOM 1049 CG TRP A 66 5.908 -1.041 0.918 1.00 0.00 C ATOM 1050 CD1 TRP A 66 6.141 0.237 1.295 1.00 0.00 C ATOM 1051 CD2 TRP A 66 4.484 -1.130 0.622 1.00 0.00 C ATOM 1052 NE1 TRP A 66 4.951 0.945 1.244 1.00 0.00 N ATOM 1053 CE2 TRP A 66 3.900 0.150 0.836 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.645 -2.184 0.190 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.532 0.376 0.626 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.267 -1.960 -0.023 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.713 -0.681 0.195 1.00 0.00 C ATOM 0 H TRP A 66 6.731 -3.287 -1.778 1.00 0.00 H new ATOM 0 HA TRP A 66 8.017 -0.846 -0.584 1.00 0.00 H new ATOM 0 HB2 TRP A 66 6.491 -3.092 0.827 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.626 -2.059 1.672 1.00 0.00 H new ATOM 0 HD1 TRP A 66 7.099 0.640 1.588 1.00 0.00 H new ATOM 0 HE1 TRP A 66 4.863 1.934 1.479 1.00 0.00 H new ATOM 0 HE3 TRP A 66 4.061 -3.166 0.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 2.111 1.356 0.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 1.635 -2.771 -0.354 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.659 -0.514 0.030 1.00 0.00 H new ATOM 1068 N PRO A 67 9.903 -2.493 -1.422 1.00 0.00 N ATOM 1069 CA PRO A 67 11.177 -3.236 -1.521 1.00 0.00 C ATOM 1070 C PRO A 67 12.134 -2.797 -0.398 1.00 0.00 C ATOM 1071 O PRO A 67 13.080 -3.487 -0.075 1.00 0.00 O ATOM 1072 CB PRO A 67 11.748 -2.847 -2.904 1.00 0.00 C ATOM 1073 CG PRO A 67 10.920 -1.635 -3.418 1.00 0.00 C ATOM 1074 CD PRO A 67 9.709 -1.469 -2.473 1.00 0.00 C ATOM 0 HA PRO A 67 11.043 -4.313 -1.419 1.00 0.00 H new ATOM 0 HB2 PRO A 67 12.803 -2.586 -2.825 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.677 -3.684 -3.599 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.528 -0.730 -3.425 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.587 -1.804 -4.442 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.675 -0.467 -2.046 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.769 -1.621 -3.004 1.00 0.00 H new