USER MOD reduce.3.24.130724 H: found=0, std=0, add=607, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 608 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 74 THR OG1 : rot -24:sc= 0.192 USER MOD Set 1.2: A 79 ASN : amide:sc= 0 K(o=0.19,f=-0.31) USER MOD Set 2.1: A 29 TYR OH : rot -132:sc= 0.316 USER MOD Set 2.2: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 2.3: A 73 HIS : no HD1:sc= -0.971 K(o=-0.66,f=-1.8) USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= -0.0853 (180deg=-0.575) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -160:sc= -0.371 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN :FLIP amide:sc= 0.35 F(o=-0.47,f=0.35) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.58 K(o=-1.6,f=-2.4) USER MOD Single : A 39 CYS SG : rot 170:sc= -2.43 USER MOD Single : A 42 MET CE :methyl -137:sc= -0.0233 (180deg=-0.458) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0892) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 ASN :FLIP amide:sc= -3.88! C(o=-4.8!,f=-3.9!) USER MOD Single : A 49 GLN : amide:sc= -0.806 K(o=-0.81,f=-2.8) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ -140:sc= -0.613 (180deg=-1.69) USER MOD Single : A 62 ASN : amide:sc=-0.000783 X(o=-0.00078,f=0) USER MOD Single : A 63 CYS SG : rot 180:sc= -1.24 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 170:sc= 0 USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 CYS SG : rot -170:sc= -1.68 USER MOD Single : A 86 THR OG1 : rot 180:sc=-0.00028 USER MOD ----------------------------------------------------------------- ATOM 151 N GLU A 8 -2.748 12.512 -9.682 1.00 0.00 N ATOM 152 CA GLU A 8 -2.196 11.274 -9.144 1.00 0.00 C ATOM 153 C GLU A 8 -0.681 11.374 -8.993 1.00 0.00 C ATOM 154 O GLU A 8 0.029 10.370 -9.061 1.00 0.00 O ATOM 155 CB GLU A 8 -2.551 10.094 -10.052 1.00 0.00 C ATOM 156 CG GLU A 8 -4.036 9.985 -10.355 1.00 0.00 C ATOM 157 CD GLU A 8 -4.421 8.625 -10.903 1.00 0.00 C ATOM 158 OE1 GLU A 8 -3.889 8.240 -11.965 1.00 0.00 O ATOM 159 OE2 GLU A 8 -5.255 7.945 -10.269 1.00 0.00 O ATOM 0 HA GLU A 8 -2.633 11.110 -8.159 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.003 10.190 -10.990 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.216 9.170 -9.581 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.604 10.180 -9.445 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.314 10.755 -11.075 1.00 0.00 H new ATOM 166 N ILE A 9 -0.192 12.593 -8.787 1.00 0.00 N ATOM 167 CA ILE A 9 1.238 12.825 -8.626 1.00 0.00 C ATOM 168 C ILE A 9 1.753 12.200 -7.334 1.00 0.00 C ATOM 169 O ILE A 9 2.690 11.403 -7.348 1.00 0.00 O ATOM 170 CB ILE A 9 1.567 14.330 -8.622 1.00 0.00 C ATOM 171 CG1 ILE A 9 0.900 15.023 -9.812 1.00 0.00 C ATOM 172 CG2 ILE A 9 3.073 14.542 -8.654 1.00 0.00 C ATOM 173 CD1 ILE A 9 1.150 16.514 -9.860 1.00 0.00 C ATOM 0 H ILE A 9 -0.765 13.435 -8.728 1.00 0.00 H new ATOM 0 HA ILE A 9 1.732 12.356 -9.477 1.00 0.00 H new ATOM 0 HB ILE A 9 1.177 14.770 -7.704 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.263 14.572 -10.735 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.174 14.844 -9.771 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.290 15.610 -8.651 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.525 14.077 -7.778 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.485 14.091 -9.557 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.648 16.939 -10.729 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.761 16.977 -8.953 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.221 16.701 -9.933 1.00 0.00 H new ATOM 185 N GLY A 10 1.133 12.567 -6.216 1.00 0.00 N ATOM 186 CA GLY A 10 1.542 12.031 -4.931 1.00 0.00 C ATOM 187 C GLY A 10 0.899 10.692 -4.630 1.00 0.00 C ATOM 188 O GLY A 10 0.984 10.191 -3.508 1.00 0.00 O ATOM 0 H GLY A 10 0.355 13.226 -6.178 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.626 11.922 -4.915 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.282 12.740 -4.145 1.00 0.00 H new ATOM 192 N LYS A 11 0.252 10.109 -5.634 1.00 0.00 N ATOM 193 CA LYS A 11 -0.409 8.819 -5.472 1.00 0.00 C ATOM 194 C LYS A 11 0.521 7.678 -5.869 1.00 0.00 C ATOM 195 O LYS A 11 1.419 7.853 -6.695 1.00 0.00 O ATOM 196 CB LYS A 11 -1.685 8.768 -6.316 1.00 0.00 C ATOM 197 CG LYS A 11 -2.631 7.648 -5.920 1.00 0.00 C ATOM 198 CD LYS A 11 -3.988 7.802 -6.585 1.00 0.00 C ATOM 199 CE LYS A 11 -4.815 8.891 -5.918 1.00 0.00 C ATOM 200 NZ LYS A 11 -5.092 8.579 -4.488 1.00 0.00 N ATOM 0 H LYS A 11 0.171 10.510 -6.569 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.671 8.702 -4.420 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.207 9.721 -6.229 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.413 8.649 -7.365 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.196 6.688 -6.198 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.754 7.641 -4.837 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.852 8.041 -7.640 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.526 6.855 -6.539 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.287 9.842 -5.987 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.757 9.011 -6.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.929 9.109 -4.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.268 7.559 -4.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.272 8.850 -3.908 1.00 0.00 H new ATOM 214 N LEU A 12 0.301 6.509 -5.278 1.00 0.00 N ATOM 215 CA LEU A 12 1.120 5.337 -5.571 1.00 0.00 C ATOM 216 C LEU A 12 0.257 4.083 -5.674 1.00 0.00 C ATOM 217 O LEU A 12 -0.249 3.581 -4.670 1.00 0.00 O ATOM 218 CB LEU A 12 2.185 5.150 -4.489 1.00 0.00 C ATOM 219 CG LEU A 12 3.384 4.283 -4.871 1.00 0.00 C ATOM 220 CD1 LEU A 12 4.171 4.928 -6.001 1.00 0.00 C ATOM 221 CD2 LEU A 12 4.279 4.048 -3.663 1.00 0.00 C ATOM 0 H LEU A 12 -0.437 6.347 -4.593 1.00 0.00 H new ATOM 0 HA LEU A 12 1.611 5.498 -6.530 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.552 6.133 -4.195 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.710 4.712 -3.611 1.00 0.00 H new ATOM 0 HG LEU A 12 3.014 3.318 -5.218 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.021 4.296 -6.259 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.527 5.044 -6.873 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.530 5.907 -5.682 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.128 3.429 -3.954 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.640 5.005 -3.286 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.711 3.542 -2.882 1.00 0.00 H new ATOM 233 N PHE A 13 0.097 3.580 -6.894 1.00 0.00 N ATOM 234 CA PHE A 13 -0.703 2.383 -7.128 1.00 0.00 C ATOM 235 C PHE A 13 0.159 1.127 -7.037 1.00 0.00 C ATOM 236 O PHE A 13 1.133 0.973 -7.774 1.00 0.00 O ATOM 237 CB PHE A 13 -1.377 2.454 -8.499 1.00 0.00 C ATOM 238 CG PHE A 13 -1.868 1.125 -8.996 1.00 0.00 C ATOM 239 CD1 PHE A 13 -1.019 0.269 -9.679 1.00 0.00 C ATOM 240 CD2 PHE A 13 -3.178 0.730 -8.780 1.00 0.00 C ATOM 241 CE1 PHE A 13 -1.468 -0.955 -10.138 1.00 0.00 C ATOM 242 CE2 PHE A 13 -3.634 -0.492 -9.235 1.00 0.00 C ATOM 243 CZ PHE A 13 -2.777 -1.337 -9.915 1.00 0.00 C ATOM 0 H PHE A 13 0.510 3.982 -7.735 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.471 2.333 -6.356 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.218 3.146 -8.446 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.671 2.864 -9.221 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.006 0.562 -9.855 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.852 1.386 -8.249 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.796 -1.612 -10.670 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.658 -0.787 -9.060 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.130 -2.294 -10.271 1.00 0.00 H new ATOM 253 N VAL A 14 -0.207 0.230 -6.126 1.00 0.00 N ATOM 254 CA VAL A 14 0.531 -1.013 -5.937 1.00 0.00 C ATOM 255 C VAL A 14 -0.033 -2.125 -6.814 1.00 0.00 C ATOM 256 O VAL A 14 -1.244 -2.338 -6.862 1.00 0.00 O ATOM 257 CB VAL A 14 0.498 -1.467 -4.466 1.00 0.00 C ATOM 258 CG1 VAL A 14 1.426 -2.654 -4.253 1.00 0.00 C ATOM 259 CG2 VAL A 14 0.871 -0.316 -3.544 1.00 0.00 C ATOM 0 H VAL A 14 -1.010 0.341 -5.507 1.00 0.00 H new ATOM 0 HA VAL A 14 1.564 -0.815 -6.225 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.517 -1.781 -4.224 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.390 -2.961 -3.208 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.108 -3.483 -4.886 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.446 -2.370 -4.512 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.842 -0.655 -2.509 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.876 0.032 -3.784 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.163 0.502 -3.678 1.00 0.00 H new ATOM 269 N GLY A 15 0.854 -2.832 -7.507 1.00 0.00 N ATOM 270 CA GLY A 15 0.426 -3.915 -8.374 1.00 0.00 C ATOM 271 C GLY A 15 1.043 -5.245 -7.988 1.00 0.00 C ATOM 272 O GLY A 15 1.943 -5.739 -8.666 1.00 0.00 O ATOM 0 H GLY A 15 1.861 -2.674 -7.484 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.660 -3.998 -8.338 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.693 -3.679 -9.404 1.00 0.00 H new ATOM 276 N GLY A 16 0.560 -5.825 -6.894 1.00 0.00 N ATOM 277 CA GLY A 16 1.083 -7.099 -6.437 1.00 0.00 C ATOM 278 C GLY A 16 0.887 -7.306 -4.948 1.00 0.00 C ATOM 279 O GLY A 16 1.787 -7.784 -4.257 1.00 0.00 O ATOM 0 H GLY A 16 -0.184 -5.435 -6.316 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.592 -7.906 -6.981 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.146 -7.157 -6.672 1.00 0.00 H new ATOM 283 N LEU A 17 -0.291 -6.945 -4.452 1.00 0.00 N ATOM 284 CA LEU A 17 -0.602 -7.092 -3.034 1.00 0.00 C ATOM 285 C LEU A 17 -1.008 -8.526 -2.712 1.00 0.00 C ATOM 286 O LEU A 17 -1.300 -9.316 -3.610 1.00 0.00 O ATOM 287 CB LEU A 17 -1.723 -6.130 -2.636 1.00 0.00 C ATOM 288 CG LEU A 17 -1.360 -4.645 -2.620 1.00 0.00 C ATOM 289 CD1 LEU A 17 -2.615 -3.790 -2.541 1.00 0.00 C ATOM 290 CD2 LEU A 17 -0.428 -4.336 -1.457 1.00 0.00 C ATOM 0 H LEU A 17 -1.047 -6.548 -5.010 1.00 0.00 H new ATOM 0 HA LEU A 17 0.295 -6.851 -2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.557 -6.272 -3.323 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.077 -6.407 -1.643 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.841 -4.407 -3.549 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.337 -2.736 -2.531 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.247 -3.990 -3.406 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.162 -4.030 -1.629 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.180 -3.275 -1.461 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.921 -4.590 -0.518 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.485 -4.922 -1.557 1.00 0.00 H new ATOM 302 N ASP A 18 -1.026 -8.855 -1.425 1.00 0.00 N ATOM 303 CA ASP A 18 -1.399 -10.194 -0.983 1.00 0.00 C ATOM 304 C ASP A 18 -2.783 -10.188 -0.341 1.00 0.00 C ATOM 305 O ASP A 18 -3.096 -9.318 0.473 1.00 0.00 O ATOM 306 CB ASP A 18 -0.366 -10.734 0.007 1.00 0.00 C ATOM 307 CG ASP A 18 -0.429 -12.242 0.144 1.00 0.00 C ATOM 308 OD1 ASP A 18 -0.520 -12.929 -0.895 1.00 0.00 O ATOM 309 OD2 ASP A 18 -0.386 -12.736 1.290 1.00 0.00 O ATOM 0 H ASP A 18 -0.787 -8.213 -0.669 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.426 -10.844 -1.857 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.632 -10.443 -0.319 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.528 -10.276 0.983 1.00 0.00 H new ATOM 314 N TRP A 19 -3.606 -11.161 -0.712 1.00 0.00 N ATOM 315 CA TRP A 19 -4.957 -11.267 -0.173 1.00 0.00 C ATOM 316 C TRP A 19 -4.966 -11.006 1.329 1.00 0.00 C ATOM 317 O TRP A 19 -5.947 -10.502 1.875 1.00 0.00 O ATOM 318 CB TRP A 19 -5.538 -12.651 -0.466 1.00 0.00 C ATOM 319 CG TRP A 19 -4.797 -13.763 0.214 1.00 0.00 C ATOM 320 CD1 TRP A 19 -3.826 -14.554 -0.330 1.00 0.00 C ATOM 321 CD2 TRP A 19 -4.969 -14.207 1.564 1.00 0.00 C ATOM 322 NE1 TRP A 19 -3.384 -15.463 0.600 1.00 0.00 N ATOM 323 CE2 TRP A 19 -4.069 -15.270 1.771 1.00 0.00 C ATOM 324 CE3 TRP A 19 -5.794 -13.808 2.620 1.00 0.00 C ATOM 325 CZ2 TRP A 19 -3.974 -15.939 2.989 1.00 0.00 C ATOM 326 CZ3 TRP A 19 -5.699 -14.473 3.827 1.00 0.00 C ATOM 327 CH2 TRP A 19 -4.794 -15.528 4.004 1.00 0.00 C ATOM 0 H TRP A 19 -3.362 -11.888 -1.384 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.575 -10.511 -0.658 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.581 -12.673 -0.151 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.527 -12.821 -1.543 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -3.459 -14.476 -1.343 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -2.663 -16.167 0.444 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.493 -12.994 2.494 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.278 -16.753 3.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -6.333 -14.175 4.649 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -4.743 -16.027 4.961 1.00 0.00 H new ATOM 338 N SER A 20 -3.866 -11.352 1.992 1.00 0.00 N ATOM 339 CA SER A 20 -3.749 -11.158 3.432 1.00 0.00 C ATOM 340 C SER A 20 -3.398 -9.709 3.758 1.00 0.00 C ATOM 341 O SER A 20 -3.930 -9.126 4.703 1.00 0.00 O ATOM 342 CB SER A 20 -2.687 -12.095 4.010 1.00 0.00 C ATOM 343 OG SER A 20 -2.763 -12.141 5.424 1.00 0.00 O ATOM 0 H SER A 20 -3.044 -11.768 1.554 1.00 0.00 H new ATOM 0 HA SER A 20 -4.713 -11.391 3.885 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.821 -13.097 3.603 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.696 -11.758 3.707 1.00 0.00 H new ATOM 0 HG SER A 20 -2.075 -12.748 5.769 1.00 0.00 H new ATOM 349 N THR A 21 -2.496 -9.134 2.970 1.00 0.00 N ATOM 350 CA THR A 21 -2.070 -7.755 3.174 1.00 0.00 C ATOM 351 C THR A 21 -3.245 -6.872 3.580 1.00 0.00 C ATOM 352 O THR A 21 -4.335 -6.972 3.017 1.00 0.00 O ATOM 353 CB THR A 21 -1.421 -7.173 1.903 1.00 0.00 C ATOM 354 OG1 THR A 21 -0.326 -7.999 1.491 1.00 0.00 O ATOM 355 CG2 THR A 21 -0.929 -5.755 2.148 1.00 0.00 C ATOM 0 H THR A 21 -2.046 -9.602 2.184 1.00 0.00 H new ATOM 0 HA THR A 21 -1.333 -7.767 3.977 1.00 0.00 H new ATOM 0 HB THR A 21 -2.174 -7.148 1.115 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.267 -7.486 0.903 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.475 -5.365 1.237 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.769 -5.123 2.434 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.190 -5.760 2.949 1.00 0.00 H new ATOM 363 N THR A 22 -3.016 -6.006 4.562 1.00 0.00 N ATOM 364 CA THR A 22 -4.055 -5.105 5.045 1.00 0.00 C ATOM 365 C THR A 22 -3.646 -3.647 4.866 1.00 0.00 C ATOM 366 O THR A 22 -2.467 -3.342 4.687 1.00 0.00 O ATOM 367 CB THR A 22 -4.373 -5.359 6.530 1.00 0.00 C ATOM 368 OG1 THR A 22 -3.169 -5.309 7.304 1.00 0.00 O ATOM 369 CG2 THR A 22 -5.046 -6.710 6.716 1.00 0.00 C ATOM 0 H THR A 22 -2.119 -5.910 5.039 1.00 0.00 H new ATOM 0 HA THR A 22 -4.947 -5.304 4.451 1.00 0.00 H new ATOM 0 HB THR A 22 -5.056 -4.581 6.871 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.380 -5.470 8.247 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.261 -6.867 7.773 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.977 -6.734 6.149 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.383 -7.499 6.359 1.00 0.00 H new ATOM 377 N GLN A 23 -4.626 -2.752 4.917 1.00 0.00 N ATOM 378 CA GLN A 23 -4.366 -1.325 4.760 1.00 0.00 C ATOM 379 C GLN A 23 -3.526 -0.795 5.917 1.00 0.00 C ATOM 380 O GLN A 23 -2.706 0.105 5.738 1.00 0.00 O ATOM 381 CB GLN A 23 -5.683 -0.552 4.675 1.00 0.00 C ATOM 382 CG GLN A 23 -6.240 -0.452 3.264 1.00 0.00 C ATOM 383 CD GLN A 23 -7.646 0.114 3.229 1.00 0.00 C ATOM 384 OE1 GLN A 23 -8.639 -0.767 3.205 1.00 0.00 O flip ATOM 385 NE2 GLN A 23 -7.837 1.331 3.225 1.00 0.00 N flip ATOM 0 H GLN A 23 -5.607 -2.988 5.066 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.808 -1.182 3.834 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.421 -1.036 5.314 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.531 0.453 5.069 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.584 0.178 2.663 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.239 -1.441 2.807 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.044 1.972 3.244 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.788 1.698 3.203 1.00 0.00 H new ATOM 394 N GLU A 24 -3.736 -1.360 7.102 1.00 0.00 N ATOM 395 CA GLU A 24 -2.997 -0.942 8.288 1.00 0.00 C ATOM 396 C GLU A 24 -1.499 -1.165 8.102 1.00 0.00 C ATOM 397 O GLU A 24 -0.715 -0.215 8.087 1.00 0.00 O ATOM 398 CB GLU A 24 -3.489 -1.707 9.518 1.00 0.00 C ATOM 399 CG GLU A 24 -4.642 -1.027 10.237 1.00 0.00 C ATOM 400 CD GLU A 24 -4.250 0.313 10.831 1.00 0.00 C ATOM 401 OE1 GLU A 24 -3.469 0.323 11.805 1.00 0.00 O ATOM 402 OE2 GLU A 24 -4.725 1.349 10.322 1.00 0.00 O ATOM 0 H GLU A 24 -4.411 -2.107 7.266 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.172 0.123 8.438 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.801 -2.706 9.213 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.660 -1.830 10.214 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.467 -0.884 9.539 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.006 -1.680 11.031 1.00 0.00 H new ATOM 409 N THR A 25 -1.107 -2.427 7.961 1.00 0.00 N ATOM 410 CA THR A 25 0.296 -2.776 7.779 1.00 0.00 C ATOM 411 C THR A 25 0.881 -2.079 6.556 1.00 0.00 C ATOM 412 O THR A 25 2.036 -1.651 6.566 1.00 0.00 O ATOM 413 CB THR A 25 0.481 -4.298 7.626 1.00 0.00 C ATOM 414 OG1 THR A 25 0.006 -4.970 8.797 1.00 0.00 O ATOM 415 CG2 THR A 25 1.944 -4.645 7.395 1.00 0.00 C ATOM 0 H THR A 25 -1.742 -3.225 7.969 1.00 0.00 H new ATOM 0 HA THR A 25 0.824 -2.441 8.672 1.00 0.00 H new ATOM 0 HB THR A 25 -0.095 -4.626 6.761 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.126 -5.937 8.691 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.050 -5.725 7.290 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.295 -4.156 6.486 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.537 -4.303 8.243 1.00 0.00 H new ATOM 423 N LEU A 26 0.079 -1.967 5.504 1.00 0.00 N ATOM 424 CA LEU A 26 0.517 -1.320 4.272 1.00 0.00 C ATOM 425 C LEU A 26 0.894 0.136 4.526 1.00 0.00 C ATOM 426 O LEU A 26 1.902 0.624 4.017 1.00 0.00 O ATOM 427 CB LEU A 26 -0.584 -1.397 3.212 1.00 0.00 C ATOM 428 CG LEU A 26 -0.175 -1.009 1.791 1.00 0.00 C ATOM 429 CD1 LEU A 26 1.004 -1.849 1.326 1.00 0.00 C ATOM 430 CD2 LEU A 26 -1.351 -1.163 0.837 1.00 0.00 C ATOM 0 H LEU A 26 -0.879 -2.316 5.479 1.00 0.00 H new ATOM 0 HA LEU A 26 1.400 -1.846 3.908 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.971 -2.416 3.192 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.405 -0.750 3.522 1.00 0.00 H new ATOM 0 HG LEU A 26 0.130 0.037 1.795 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.281 -1.558 0.313 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.851 -1.689 1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.727 -2.903 1.338 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.042 -0.883 -0.170 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.687 -2.200 0.838 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.168 -0.517 1.159 1.00 0.00 H new ATOM 442 N ARG A 27 0.077 0.823 5.318 1.00 0.00 N ATOM 443 CA ARG A 27 0.325 2.223 5.640 1.00 0.00 C ATOM 444 C ARG A 27 1.765 2.428 6.101 1.00 0.00 C ATOM 445 O ARG A 27 2.534 3.150 5.465 1.00 0.00 O ATOM 446 CB ARG A 27 -0.642 2.697 6.727 1.00 0.00 C ATOM 447 CG ARG A 27 -1.986 3.157 6.188 1.00 0.00 C ATOM 448 CD ARG A 27 -2.990 3.377 7.309 1.00 0.00 C ATOM 449 NE ARG A 27 -2.858 4.701 7.910 1.00 0.00 N ATOM 450 CZ ARG A 27 -1.971 4.995 8.854 1.00 0.00 C ATOM 451 NH1 ARG A 27 -1.141 4.063 9.301 1.00 0.00 N ATOM 452 NH2 ARG A 27 -1.912 6.224 9.352 1.00 0.00 N ATOM 0 H ARG A 27 -0.762 0.433 5.748 1.00 0.00 H new ATOM 0 HA ARG A 27 0.163 2.812 4.737 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.803 1.886 7.437 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.182 3.517 7.279 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.857 4.083 5.627 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.374 2.414 5.492 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.001 3.255 6.919 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.850 2.615 8.076 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.481 5.441 7.587 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.183 3.118 8.920 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.461 4.291 10.026 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.548 6.944 9.010 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.230 6.448 10.077 1.00 0.00 H new ATOM 466 N SER A 28 2.123 1.789 7.210 1.00 0.00 N ATOM 467 CA SER A 28 3.470 1.904 7.758 1.00 0.00 C ATOM 468 C SER A 28 4.516 1.535 6.711 1.00 0.00 C ATOM 469 O SER A 28 5.412 2.323 6.407 1.00 0.00 O ATOM 470 CB SER A 28 3.622 1.006 8.987 1.00 0.00 C ATOM 471 OG SER A 28 3.140 1.651 10.153 1.00 0.00 O ATOM 0 H SER A 28 1.499 1.186 7.747 1.00 0.00 H new ATOM 0 HA SER A 28 3.628 2.941 8.054 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.077 0.075 8.831 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.671 0.742 9.121 1.00 0.00 H new ATOM 0 HG SER A 28 3.247 1.056 10.924 1.00 0.00 H new ATOM 477 N TYR A 29 4.396 0.331 6.163 1.00 0.00 N ATOM 478 CA TYR A 29 5.332 -0.146 5.152 1.00 0.00 C ATOM 479 C TYR A 29 5.726 0.980 4.201 1.00 0.00 C ATOM 480 O TYR A 29 6.905 1.172 3.902 1.00 0.00 O ATOM 481 CB TYR A 29 4.717 -1.303 4.362 1.00 0.00 C ATOM 482 CG TYR A 29 5.655 -1.904 3.341 1.00 0.00 C ATOM 483 CD1 TYR A 29 6.706 -2.724 3.731 1.00 0.00 C ATOM 484 CD2 TYR A 29 5.488 -1.654 1.984 1.00 0.00 C ATOM 485 CE1 TYR A 29 7.566 -3.275 2.801 1.00 0.00 C ATOM 486 CE2 TYR A 29 6.342 -2.202 1.046 1.00 0.00 C ATOM 487 CZ TYR A 29 7.380 -3.012 1.460 1.00 0.00 C ATOM 488 OH TYR A 29 8.233 -3.560 0.530 1.00 0.00 O ATOM 0 H TYR A 29 3.659 -0.333 6.402 1.00 0.00 H new ATOM 0 HA TYR A 29 6.229 -0.499 5.661 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.404 -2.081 5.058 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.820 -0.949 3.855 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.853 -2.935 4.780 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.677 -1.020 1.657 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.380 -3.908 3.122 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.198 -1.998 -0.005 1.00 0.00 H new ATOM 0 HH TYR A 29 8.523 -2.865 -0.098 1.00 0.00 H new ATOM 498 N PHE A 30 4.731 1.724 3.729 1.00 0.00 N ATOM 499 CA PHE A 30 4.972 2.831 2.812 1.00 0.00 C ATOM 500 C PHE A 30 5.288 4.113 3.578 1.00 0.00 C ATOM 501 O PHE A 30 5.902 5.035 3.040 1.00 0.00 O ATOM 502 CB PHE A 30 3.755 3.049 1.911 1.00 0.00 C ATOM 503 CG PHE A 30 3.791 2.237 0.648 1.00 0.00 C ATOM 504 CD1 PHE A 30 4.739 2.493 -0.330 1.00 0.00 C ATOM 505 CD2 PHE A 30 2.877 1.217 0.438 1.00 0.00 C ATOM 506 CE1 PHE A 30 4.775 1.747 -1.493 1.00 0.00 C ATOM 507 CE2 PHE A 30 2.908 0.468 -0.723 1.00 0.00 C ATOM 508 CZ PHE A 30 3.858 0.734 -1.690 1.00 0.00 C ATOM 0 H PHE A 30 3.750 1.580 3.967 1.00 0.00 H new ATOM 0 HA PHE A 30 5.833 2.577 2.193 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.852 2.800 2.468 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.689 4.106 1.652 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.458 3.285 -0.182 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.132 1.005 1.190 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.520 1.956 -2.247 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.190 -0.325 -0.874 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.883 0.151 -2.598 1.00 0.00 H new ATOM 518 N SER A 31 4.863 4.163 4.836 1.00 0.00 N ATOM 519 CA SER A 31 5.095 5.333 5.675 1.00 0.00 C ATOM 520 C SER A 31 6.589 5.568 5.877 1.00 0.00 C ATOM 521 O SER A 31 7.072 6.694 5.762 1.00 0.00 O ATOM 522 CB SER A 31 4.408 5.159 7.031 1.00 0.00 C ATOM 523 OG SER A 31 4.180 6.413 7.651 1.00 0.00 O ATOM 0 H SER A 31 4.356 3.407 5.297 1.00 0.00 H new ATOM 0 HA SER A 31 4.672 6.201 5.170 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.460 4.638 6.898 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.026 4.537 7.678 1.00 0.00 H new ATOM 0 HG SER A 31 3.739 6.275 8.515 1.00 0.00 H new ATOM 529 N GLN A 32 7.315 4.496 6.178 1.00 0.00 N ATOM 530 CA GLN A 32 8.754 4.586 6.396 1.00 0.00 C ATOM 531 C GLN A 32 9.429 5.357 5.267 1.00 0.00 C ATOM 532 O GLN A 32 10.519 5.903 5.440 1.00 0.00 O ATOM 533 CB GLN A 32 9.362 3.187 6.509 1.00 0.00 C ATOM 534 CG GLN A 32 8.718 2.167 5.585 1.00 0.00 C ATOM 535 CD GLN A 32 9.682 1.080 5.152 1.00 0.00 C ATOM 536 OE1 GLN A 32 10.833 1.355 4.811 1.00 0.00 O ATOM 537 NE2 GLN A 32 9.217 -0.164 5.163 1.00 0.00 N ATOM 0 H GLN A 32 6.931 3.556 6.276 1.00 0.00 H new ATOM 0 HA GLN A 32 8.922 5.124 7.329 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.428 3.244 6.287 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.269 2.842 7.539 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.866 1.712 6.090 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.330 2.676 4.703 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.256 -0.347 5.453 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.821 -0.937 4.882 1.00 0.00 H new ATOM 546 N TYR A 33 8.776 5.396 4.111 1.00 0.00 N ATOM 547 CA TYR A 33 9.314 6.098 2.952 1.00 0.00 C ATOM 548 C TYR A 33 8.750 7.513 2.861 1.00 0.00 C ATOM 549 O TYR A 33 9.491 8.480 2.692 1.00 0.00 O ATOM 550 CB TYR A 33 8.997 5.327 1.670 1.00 0.00 C ATOM 551 CG TYR A 33 9.627 3.953 1.618 1.00 0.00 C ATOM 552 CD1 TYR A 33 10.893 3.768 1.077 1.00 0.00 C ATOM 553 CD2 TYR A 33 8.957 2.841 2.111 1.00 0.00 C ATOM 554 CE1 TYR A 33 11.472 2.515 1.027 1.00 0.00 C ATOM 555 CE2 TYR A 33 9.529 1.584 2.067 1.00 0.00 C ATOM 556 CZ TYR A 33 10.786 1.426 1.523 1.00 0.00 C ATOM 557 OH TYR A 33 11.360 0.176 1.476 1.00 0.00 O ATOM 0 H TYR A 33 7.873 4.949 3.952 1.00 0.00 H new ATOM 0 HA TYR A 33 10.396 6.165 3.070 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.916 5.226 1.575 1.00 0.00 H new ATOM 0 HB3 TYR A 33 9.339 5.907 0.813 1.00 0.00 H new ATOM 0 HD1 TYR A 33 11.434 4.618 0.689 1.00 0.00 H new ATOM 0 HD2 TYR A 33 7.972 2.961 2.536 1.00 0.00 H new ATOM 0 HE1 TYR A 33 12.457 2.389 0.602 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.995 0.730 2.456 1.00 0.00 H new ATOM 0 HH TYR A 33 10.746 -0.481 1.867 1.00 0.00 H new ATOM 567 N GLY A 34 7.430 7.624 2.975 1.00 0.00 N ATOM 568 CA GLY A 34 6.786 8.923 2.903 1.00 0.00 C ATOM 569 C GLY A 34 5.546 9.005 3.771 1.00 0.00 C ATOM 570 O GLY A 34 4.825 8.020 3.926 1.00 0.00 O ATOM 0 H GLY A 34 6.795 6.838 3.116 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.493 9.693 3.211 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.516 9.134 1.868 1.00 0.00 H new ATOM 574 N GLU A 35 5.298 10.181 4.338 1.00 0.00 N ATOM 575 CA GLU A 35 4.137 10.385 5.196 1.00 0.00 C ATOM 576 C GLU A 35 2.857 9.940 4.495 1.00 0.00 C ATOM 577 O GLU A 35 2.299 10.669 3.675 1.00 0.00 O ATOM 578 CB GLU A 35 4.025 11.857 5.599 1.00 0.00 C ATOM 579 CG GLU A 35 2.654 12.240 6.130 1.00 0.00 C ATOM 580 CD GLU A 35 2.705 13.424 7.076 1.00 0.00 C ATOM 581 OE1 GLU A 35 3.822 13.830 7.458 1.00 0.00 O ATOM 582 OE2 GLU A 35 1.627 13.944 7.434 1.00 0.00 O ATOM 0 H GLU A 35 5.885 11.007 4.219 1.00 0.00 H new ATOM 0 HA GLU A 35 4.269 9.779 6.092 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.774 12.074 6.360 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.258 12.480 4.736 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.997 12.477 5.293 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.217 11.386 6.647 1.00 0.00 H new ATOM 589 N VAL A 36 2.397 8.736 4.824 1.00 0.00 N ATOM 590 CA VAL A 36 1.183 8.193 4.227 1.00 0.00 C ATOM 591 C VAL A 36 -0.038 9.017 4.618 1.00 0.00 C ATOM 592 O VAL A 36 -0.351 9.160 5.800 1.00 0.00 O ATOM 593 CB VAL A 36 0.958 6.728 4.649 1.00 0.00 C ATOM 594 CG1 VAL A 36 -0.337 6.195 4.054 1.00 0.00 C ATOM 595 CG2 VAL A 36 2.140 5.867 4.233 1.00 0.00 C ATOM 0 H VAL A 36 2.847 8.119 5.500 1.00 0.00 H new ATOM 0 HA VAL A 36 1.315 8.236 3.146 1.00 0.00 H new ATOM 0 HB VAL A 36 0.874 6.689 5.735 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.480 5.159 4.362 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.174 6.797 4.406 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.286 6.246 2.966 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.964 4.836 4.539 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.258 5.909 3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.047 6.238 4.711 1.00 0.00 H new ATOM 605 N VAL A 37 -0.726 9.557 3.618 1.00 0.00 N ATOM 606 CA VAL A 37 -1.915 10.366 3.856 1.00 0.00 C ATOM 607 C VAL A 37 -3.180 9.518 3.785 1.00 0.00 C ATOM 608 O VAL A 37 -4.079 9.654 4.615 1.00 0.00 O ATOM 609 CB VAL A 37 -2.024 11.517 2.840 1.00 0.00 C ATOM 610 CG1 VAL A 37 -2.934 12.615 3.371 1.00 0.00 C ATOM 611 CG2 VAL A 37 -0.645 12.070 2.511 1.00 0.00 C ATOM 0 H VAL A 37 -0.480 9.449 2.634 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.817 10.784 4.858 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.463 11.127 1.922 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.999 13.420 2.639 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -3.929 12.208 3.551 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -2.527 13.005 4.304 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.741 12.883 1.791 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.177 12.445 3.421 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.028 11.279 2.085 1.00 0.00 H new ATOM 621 N ASP A 38 -3.243 8.643 2.788 1.00 0.00 N ATOM 622 CA ASP A 38 -4.398 7.770 2.608 1.00 0.00 C ATOM 623 C ASP A 38 -3.999 6.481 1.897 1.00 0.00 C ATOM 624 O ASP A 38 -3.525 6.507 0.761 1.00 0.00 O ATOM 625 CB ASP A 38 -5.488 8.489 1.812 1.00 0.00 C ATOM 626 CG ASP A 38 -6.879 7.992 2.154 1.00 0.00 C ATOM 627 OD1 ASP A 38 -7.137 6.783 1.977 1.00 0.00 O ATOM 628 OD2 ASP A 38 -7.709 8.811 2.601 1.00 0.00 O ATOM 0 H ASP A 38 -2.508 8.519 2.092 1.00 0.00 H new ATOM 0 HA ASP A 38 -4.787 7.515 3.594 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.430 9.560 2.007 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.307 8.349 0.746 1.00 0.00 H new ATOM 633 N CYS A 39 -4.193 5.354 2.574 1.00 0.00 N ATOM 634 CA CYS A 39 -3.852 4.054 2.008 1.00 0.00 C ATOM 635 C CYS A 39 -5.109 3.236 1.728 1.00 0.00 C ATOM 636 O CYS A 39 -5.968 3.081 2.596 1.00 0.00 O ATOM 637 CB CYS A 39 -2.932 3.287 2.959 1.00 0.00 C ATOM 638 SG CYS A 39 -2.175 1.817 2.227 1.00 0.00 S ATOM 0 H CYS A 39 -4.584 5.315 3.515 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.331 4.221 1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.143 3.956 3.303 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.503 2.989 3.838 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.257 1.358 3.025 1.00 0.00 H new ATOM 644 N VAL A 40 -5.211 2.717 0.508 1.00 0.00 N ATOM 645 CA VAL A 40 -6.363 1.916 0.112 1.00 0.00 C ATOM 646 C VAL A 40 -5.928 0.561 -0.436 1.00 0.00 C ATOM 647 O VAL A 40 -4.850 0.433 -1.018 1.00 0.00 O ATOM 648 CB VAL A 40 -7.211 2.639 -0.950 1.00 0.00 C ATOM 649 CG1 VAL A 40 -8.522 1.902 -1.180 1.00 0.00 C ATOM 650 CG2 VAL A 40 -7.466 4.081 -0.536 1.00 0.00 C ATOM 0 H VAL A 40 -4.510 2.837 -0.223 1.00 0.00 H new ATOM 0 HA VAL A 40 -6.967 1.766 1.007 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.657 2.647 -1.889 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -9.108 2.428 -1.934 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -8.314 0.889 -1.524 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -9.085 1.860 -0.247 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -8.067 4.577 -1.298 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.999 4.098 0.415 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.515 4.602 -0.428 1.00 0.00 H new ATOM 660 N ILE A 41 -6.774 -0.446 -0.248 1.00 0.00 N ATOM 661 CA ILE A 41 -6.477 -1.791 -0.726 1.00 0.00 C ATOM 662 C ILE A 41 -7.688 -2.407 -1.419 1.00 0.00 C ATOM 663 O ILE A 41 -8.616 -2.880 -0.764 1.00 0.00 O ATOM 664 CB ILE A 41 -6.034 -2.712 0.425 1.00 0.00 C ATOM 665 CG1 ILE A 41 -4.663 -2.283 0.952 1.00 0.00 C ATOM 666 CG2 ILE A 41 -5.999 -4.161 -0.039 1.00 0.00 C ATOM 667 CD1 ILE A 41 -4.066 -3.255 1.946 1.00 0.00 C ATOM 0 H ILE A 41 -7.670 -0.356 0.231 1.00 0.00 H new ATOM 0 HA ILE A 41 -5.660 -1.699 -1.441 1.00 0.00 H new ATOM 0 HB ILE A 41 -6.757 -2.628 1.236 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.979 -2.170 0.111 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.754 -1.304 1.423 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -5.684 -4.800 0.786 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -6.993 -4.461 -0.371 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -5.295 -4.262 -0.865 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.095 -2.887 2.277 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.730 -3.350 2.805 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.943 -4.229 1.473 1.00 0.00 H new ATOM 679 N MET A 42 -7.670 -2.400 -2.748 1.00 0.00 N ATOM 680 CA MET A 42 -8.765 -2.962 -3.529 1.00 0.00 C ATOM 681 C MET A 42 -9.042 -4.405 -3.119 1.00 0.00 C ATOM 682 O MET A 42 -8.120 -5.209 -2.979 1.00 0.00 O ATOM 683 CB MET A 42 -8.439 -2.898 -5.023 1.00 0.00 C ATOM 684 CG MET A 42 -8.095 -1.500 -5.510 1.00 0.00 C ATOM 685 SD MET A 42 -9.553 -0.550 -5.982 1.00 0.00 S ATOM 686 CE MET A 42 -9.860 0.369 -4.476 1.00 0.00 C ATOM 0 H MET A 42 -6.910 -2.012 -3.306 1.00 0.00 H new ATOM 0 HA MET A 42 -9.659 -2.370 -3.333 1.00 0.00 H new ATOM 0 HB2 MET A 42 -7.601 -3.563 -5.233 1.00 0.00 H new ATOM 0 HB3 MET A 42 -9.292 -3.271 -5.589 1.00 0.00 H new ATOM 0 HG2 MET A 42 -7.558 -0.968 -4.725 1.00 0.00 H new ATOM 0 HG3 MET A 42 -7.421 -1.573 -6.364 1.00 0.00 H new ATOM 0 HE1 MET A 42 -10.928 0.367 -4.260 1.00 0.00 H new ATOM 0 HE2 MET A 42 -9.322 -0.096 -3.650 1.00 0.00 H new ATOM 0 HE3 MET A 42 -9.517 1.396 -4.600 1.00 0.00 H new ATOM 696 N LYS A 43 -10.317 -4.726 -2.926 1.00 0.00 N ATOM 697 CA LYS A 43 -10.716 -6.072 -2.533 1.00 0.00 C ATOM 698 C LYS A 43 -11.742 -6.642 -3.507 1.00 0.00 C ATOM 699 O LYS A 43 -12.074 -6.013 -4.512 1.00 0.00 O ATOM 700 CB LYS A 43 -11.294 -6.061 -1.116 1.00 0.00 C ATOM 701 CG LYS A 43 -10.248 -6.252 -0.031 1.00 0.00 C ATOM 702 CD LYS A 43 -10.644 -5.547 1.256 1.00 0.00 C ATOM 703 CE LYS A 43 -9.442 -5.323 2.161 1.00 0.00 C ATOM 704 NZ LYS A 43 -9.852 -4.992 3.554 1.00 0.00 N ATOM 0 H LYS A 43 -11.092 -4.072 -3.035 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.830 -6.707 -2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -11.809 -5.115 -0.950 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -12.041 -6.850 -1.031 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -10.113 -7.316 0.163 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -9.289 -5.867 -0.377 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.107 -4.589 1.020 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.391 -6.141 1.782 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.821 -6.219 2.168 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.831 -4.514 1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.005 -4.847 4.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.424 -4.123 3.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -10.414 -5.775 3.946 1.00 0.00 H new ATOM 718 N ASP A 44 -12.242 -7.834 -3.202 1.00 0.00 N ATOM 719 CA ASP A 44 -13.233 -8.488 -4.049 1.00 0.00 C ATOM 720 C ASP A 44 -14.642 -8.028 -3.691 1.00 0.00 C ATOM 721 O ASP A 44 -14.841 -7.296 -2.721 1.00 0.00 O ATOM 722 CB ASP A 44 -13.129 -10.008 -3.913 1.00 0.00 C ATOM 723 CG ASP A 44 -13.938 -10.740 -4.965 1.00 0.00 C ATOM 724 OD1 ASP A 44 -13.455 -10.855 -6.111 1.00 0.00 O ATOM 725 OD2 ASP A 44 -15.055 -11.197 -4.643 1.00 0.00 O ATOM 0 H ASP A 44 -11.977 -8.368 -2.374 1.00 0.00 H new ATOM 0 HA ASP A 44 -13.031 -8.209 -5.083 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -12.083 -10.306 -3.990 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -13.473 -10.306 -2.922 1.00 0.00 H new ATOM 730 N LYS A 45 -15.619 -8.460 -4.482 1.00 0.00 N ATOM 731 CA LYS A 45 -17.011 -8.094 -4.249 1.00 0.00 C ATOM 732 C LYS A 45 -17.669 -9.055 -3.265 1.00 0.00 C ATOM 733 O LYS A 45 -18.393 -8.636 -2.361 1.00 0.00 O ATOM 734 CB LYS A 45 -17.786 -8.089 -5.569 1.00 0.00 C ATOM 735 CG LYS A 45 -19.275 -7.844 -5.399 1.00 0.00 C ATOM 736 CD LYS A 45 -19.580 -6.367 -5.215 1.00 0.00 C ATOM 737 CE LYS A 45 -21.058 -6.132 -4.946 1.00 0.00 C ATOM 738 NZ LYS A 45 -21.905 -6.556 -6.095 1.00 0.00 N ATOM 0 H LYS A 45 -15.472 -9.064 -5.290 1.00 0.00 H new ATOM 0 HA LYS A 45 -17.030 -7.092 -3.819 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -17.372 -7.320 -6.221 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -17.639 -9.045 -6.071 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -19.808 -8.221 -6.272 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -19.640 -8.402 -4.537 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -18.991 -5.973 -4.386 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -19.280 -5.819 -6.108 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -21.356 -6.681 -4.053 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -21.226 -5.075 -4.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -22.884 -6.242 -5.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -21.540 -6.130 -6.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -21.883 -7.592 -6.179 1.00 0.00 H new ATOM 752 N THR A 46 -17.413 -10.347 -3.445 1.00 0.00 N ATOM 753 CA THR A 46 -17.981 -11.368 -2.572 1.00 0.00 C ATOM 754 C THR A 46 -16.933 -11.909 -1.606 1.00 0.00 C ATOM 755 O THR A 46 -17.223 -12.158 -0.435 1.00 0.00 O ATOM 756 CB THR A 46 -18.567 -12.538 -3.384 1.00 0.00 C ATOM 757 OG1 THR A 46 -19.570 -12.055 -4.285 1.00 0.00 O ATOM 758 CG2 THR A 46 -19.170 -13.588 -2.463 1.00 0.00 C ATOM 0 H THR A 46 -16.816 -10.712 -4.187 1.00 0.00 H new ATOM 0 HA THR A 46 -18.782 -10.891 -2.006 1.00 0.00 H new ATOM 0 HB THR A 46 -17.758 -12.997 -3.953 1.00 0.00 H new ATOM 0 HG1 THR A 46 -19.937 -12.805 -4.799 1.00 0.00 H new ATOM 0 HG21 THR A 46 -19.577 -14.404 -3.059 1.00 0.00 H new ATOM 0 HG22 THR A 46 -18.398 -13.975 -1.798 1.00 0.00 H new ATOM 0 HG23 THR A 46 -19.967 -13.138 -1.871 1.00 0.00 H new ATOM 766 N THR A 47 -15.714 -12.090 -2.103 1.00 0.00 N ATOM 767 CA THR A 47 -14.623 -12.603 -1.283 1.00 0.00 C ATOM 768 C THR A 47 -14.050 -11.513 -0.385 1.00 0.00 C ATOM 769 O THR A 47 -13.394 -11.800 0.615 1.00 0.00 O ATOM 770 CB THR A 47 -13.492 -13.183 -2.153 1.00 0.00 C ATOM 771 OG1 THR A 47 -14.042 -13.832 -3.305 1.00 0.00 O ATOM 772 CG2 THR A 47 -12.653 -14.173 -1.360 1.00 0.00 C ATOM 0 H THR A 47 -15.457 -11.889 -3.069 1.00 0.00 H new ATOM 0 HA THR A 47 -15.040 -13.398 -0.664 1.00 0.00 H new ATOM 0 HB THR A 47 -12.851 -12.361 -2.472 1.00 0.00 H new ATOM 0 HG1 THR A 47 -13.316 -14.196 -3.853 1.00 0.00 H new ATOM 0 HG21 THR A 47 -11.861 -14.569 -1.995 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.211 -13.669 -0.501 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.285 -14.991 -1.015 1.00 0.00 H new ATOM 780 N ASN A 48 -14.304 -10.260 -0.749 1.00 0.00 N ATOM 781 CA ASN A 48 -13.813 -9.125 0.025 1.00 0.00 C ATOM 782 C ASN A 48 -12.347 -9.316 0.401 1.00 0.00 C ATOM 783 O ASN A 48 -11.902 -8.864 1.456 1.00 0.00 O ATOM 784 CB ASN A 48 -14.655 -8.941 1.290 1.00 0.00 C ATOM 785 CG ASN A 48 -14.525 -10.111 2.246 1.00 0.00 C ATOM 786 OD1 ASN A 48 -15.375 -11.116 2.069 1.00 0.00 O flip ATOM 787 ND2 ASN A 48 -13.671 -10.111 3.132 1.00 0.00 N flip ATOM 0 H ASN A 48 -14.846 -10.005 -1.574 1.00 0.00 H new ATOM 0 HA ASN A 48 -13.898 -8.232 -0.594 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -14.349 -8.026 1.797 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -15.702 -8.817 1.012 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -13.039 -9.317 3.231 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -13.595 -10.905 3.767 1.00 0.00 H new ATOM 794 N GLN A 49 -11.601 -9.988 -0.471 1.00 0.00 N ATOM 795 CA GLN A 49 -10.185 -10.239 -0.231 1.00 0.00 C ATOM 796 C GLN A 49 -9.319 -9.428 -1.189 1.00 0.00 C ATOM 797 O GLN A 49 -9.607 -9.345 -2.383 1.00 0.00 O ATOM 798 CB GLN A 49 -9.877 -11.730 -0.382 1.00 0.00 C ATOM 799 CG GLN A 49 -10.337 -12.569 0.799 1.00 0.00 C ATOM 800 CD GLN A 49 -9.534 -13.845 0.957 1.00 0.00 C ATOM 801 OE1 GLN A 49 -8.314 -13.808 1.124 1.00 0.00 O ATOM 802 NE2 GLN A 49 -10.215 -14.984 0.905 1.00 0.00 N ATOM 0 H GLN A 49 -11.954 -10.368 -1.349 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.954 -9.930 0.788 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.355 -12.101 -1.289 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -8.803 -11.859 -0.512 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -10.257 -11.979 1.712 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -11.390 -12.820 0.673 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -11.225 -14.968 0.765 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.728 -15.875 1.005 1.00 0.00 H new ATOM 811 N SER A 50 -8.256 -8.832 -0.658 1.00 0.00 N ATOM 812 CA SER A 50 -7.349 -8.024 -1.465 1.00 0.00 C ATOM 813 C SER A 50 -6.942 -8.769 -2.733 1.00 0.00 C ATOM 814 O SER A 50 -6.097 -9.663 -2.697 1.00 0.00 O ATOM 815 CB SER A 50 -6.105 -7.653 -0.656 1.00 0.00 C ATOM 816 OG SER A 50 -5.000 -7.401 -1.507 1.00 0.00 O ATOM 0 H SER A 50 -8.002 -8.894 0.328 1.00 0.00 H new ATOM 0 HA SER A 50 -7.872 -7.111 -1.752 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.311 -6.770 -0.051 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.861 -8.462 0.033 1.00 0.00 H new ATOM 0 HG SER A 50 -4.218 -7.165 -0.966 1.00 0.00 H new ATOM 822 N ARG A 51 -7.550 -8.393 -3.853 1.00 0.00 N ATOM 823 CA ARG A 51 -7.253 -9.024 -5.133 1.00 0.00 C ATOM 824 C ARG A 51 -5.747 -9.084 -5.373 1.00 0.00 C ATOM 825 O ARG A 51 -5.219 -10.104 -5.814 1.00 0.00 O ATOM 826 CB ARG A 51 -7.932 -8.262 -6.273 1.00 0.00 C ATOM 827 CG ARG A 51 -9.407 -8.591 -6.432 1.00 0.00 C ATOM 828 CD ARG A 51 -10.183 -7.412 -6.998 1.00 0.00 C ATOM 829 NE ARG A 51 -10.227 -7.436 -8.458 1.00 0.00 N ATOM 830 CZ ARG A 51 -11.057 -8.204 -9.155 1.00 0.00 C ATOM 831 NH1 ARG A 51 -11.907 -9.006 -8.529 1.00 0.00 N ATOM 832 NH2 ARG A 51 -11.038 -8.170 -10.481 1.00 0.00 N ATOM 0 H ARG A 51 -8.252 -7.654 -3.900 1.00 0.00 H new ATOM 0 HA ARG A 51 -7.641 -10.042 -5.105 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -7.824 -7.192 -6.098 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -7.416 -8.486 -7.207 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -9.520 -9.452 -7.091 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -9.824 -8.872 -5.465 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -11.199 -7.424 -6.604 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -9.723 -6.482 -6.664 1.00 0.00 H new ATOM 0 HE ARG A 51 -9.586 -6.830 -8.970 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -11.925 -9.034 -7.510 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -12.543 -9.595 -9.067 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -10.386 -7.554 -10.966 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -11.676 -8.760 -11.015 1.00 0.00 H new ATOM 846 N GLY A 52 -5.062 -7.983 -5.080 1.00 0.00 N ATOM 847 CA GLY A 52 -3.624 -7.932 -5.270 1.00 0.00 C ATOM 848 C GLY A 52 -3.152 -6.575 -5.753 1.00 0.00 C ATOM 849 O GLY A 52 -2.201 -6.481 -6.530 1.00 0.00 O ATOM 0 H GLY A 52 -5.477 -7.126 -4.715 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -3.127 -8.173 -4.330 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.328 -8.694 -5.991 1.00 0.00 H new ATOM 853 N PHE A 53 -3.818 -5.520 -5.295 1.00 0.00 N ATOM 854 CA PHE A 53 -3.463 -4.162 -5.687 1.00 0.00 C ATOM 855 C PHE A 53 -4.225 -3.137 -4.851 1.00 0.00 C ATOM 856 O PHE A 53 -5.278 -3.437 -4.290 1.00 0.00 O ATOM 857 CB PHE A 53 -3.756 -3.944 -7.173 1.00 0.00 C ATOM 858 CG PHE A 53 -5.190 -4.195 -7.544 1.00 0.00 C ATOM 859 CD1 PHE A 53 -5.647 -5.485 -7.758 1.00 0.00 C ATOM 860 CD2 PHE A 53 -6.079 -3.141 -7.678 1.00 0.00 C ATOM 861 CE1 PHE A 53 -6.966 -5.719 -8.100 1.00 0.00 C ATOM 862 CE2 PHE A 53 -7.399 -3.369 -8.020 1.00 0.00 C ATOM 863 CZ PHE A 53 -7.843 -4.660 -8.230 1.00 0.00 C ATOM 0 H PHE A 53 -4.607 -5.580 -4.651 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.396 -4.027 -5.511 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.494 -2.920 -7.441 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.116 -4.601 -7.762 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.966 -6.317 -7.657 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -5.737 -2.130 -7.513 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.310 -6.729 -8.265 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.082 -2.539 -8.123 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.874 -4.841 -8.495 1.00 0.00 H new ATOM 873 N GLY A 54 -3.683 -1.926 -4.772 1.00 0.00 N ATOM 874 CA GLY A 54 -4.323 -0.875 -4.003 1.00 0.00 C ATOM 875 C GLY A 54 -3.807 0.504 -4.362 1.00 0.00 C ATOM 876 O GLY A 54 -3.504 0.778 -5.523 1.00 0.00 O ATOM 0 H GLY A 54 -2.812 -1.654 -5.227 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.400 -0.911 -4.170 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.159 -1.055 -2.941 1.00 0.00 H new ATOM 880 N PHE A 55 -3.708 1.375 -3.364 1.00 0.00 N ATOM 881 CA PHE A 55 -3.227 2.735 -3.581 1.00 0.00 C ATOM 882 C PHE A 55 -2.603 3.301 -2.308 1.00 0.00 C ATOM 883 O PHE A 55 -2.870 2.821 -1.206 1.00 0.00 O ATOM 884 CB PHE A 55 -4.373 3.636 -4.045 1.00 0.00 C ATOM 885 CG PHE A 55 -5.037 3.160 -5.305 1.00 0.00 C ATOM 886 CD1 PHE A 55 -6.022 2.186 -5.259 1.00 0.00 C ATOM 887 CD2 PHE A 55 -4.677 3.686 -6.535 1.00 0.00 C ATOM 888 CE1 PHE A 55 -6.634 1.746 -6.418 1.00 0.00 C ATOM 889 CE2 PHE A 55 -5.286 3.250 -7.697 1.00 0.00 C ATOM 890 CZ PHE A 55 -6.266 2.279 -7.638 1.00 0.00 C ATOM 0 H PHE A 55 -3.954 1.164 -2.397 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.462 2.704 -4.357 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -5.119 3.699 -3.252 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -3.990 4.644 -4.204 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -6.315 1.766 -4.308 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.911 4.446 -6.587 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -7.400 0.986 -6.369 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -4.996 3.668 -8.649 1.00 0.00 H new ATOM 0 HZ PHE A 55 -6.744 1.937 -8.544 1.00 0.00 H new ATOM 900 N VAL A 56 -1.771 4.325 -2.469 1.00 0.00 N ATOM 901 CA VAL A 56 -1.109 4.957 -1.334 1.00 0.00 C ATOM 902 C VAL A 56 -0.827 6.429 -1.613 1.00 0.00 C ATOM 903 O VAL A 56 -0.086 6.767 -2.537 1.00 0.00 O ATOM 904 CB VAL A 56 0.214 4.248 -0.989 1.00 0.00 C ATOM 905 CG1 VAL A 56 0.902 4.940 0.178 1.00 0.00 C ATOM 906 CG2 VAL A 56 -0.034 2.780 -0.678 1.00 0.00 C ATOM 0 H VAL A 56 -1.539 4.734 -3.374 1.00 0.00 H new ATOM 0 HA VAL A 56 -1.788 4.874 -0.485 1.00 0.00 H new ATOM 0 HB VAL A 56 0.874 4.306 -1.855 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.835 4.425 0.408 1.00 0.00 H new ATOM 0 HG12 VAL A 56 1.115 5.976 -0.087 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.250 4.916 1.051 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.912 2.294 -0.436 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.712 2.698 0.172 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.480 2.294 -1.546 1.00 0.00 H new ATOM 916 N LYS A 57 -1.421 7.303 -0.808 1.00 0.00 N ATOM 917 CA LYS A 57 -1.233 8.740 -0.965 1.00 0.00 C ATOM 918 C LYS A 57 -0.066 9.233 -0.116 1.00 0.00 C ATOM 919 O LYS A 57 0.147 8.758 1.000 1.00 0.00 O ATOM 920 CB LYS A 57 -2.511 9.488 -0.578 1.00 0.00 C ATOM 921 CG LYS A 57 -2.704 10.794 -1.330 1.00 0.00 C ATOM 922 CD LYS A 57 -3.825 11.624 -0.728 1.00 0.00 C ATOM 923 CE LYS A 57 -3.666 13.099 -1.061 1.00 0.00 C ATOM 924 NZ LYS A 57 -4.786 13.915 -0.514 1.00 0.00 N ATOM 0 H LYS A 57 -2.038 7.041 -0.039 1.00 0.00 H new ATOM 0 HA LYS A 57 -1.006 8.938 -2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.370 8.842 -0.762 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -2.491 9.694 0.492 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.776 11.366 -1.311 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.928 10.583 -2.376 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -4.785 11.267 -1.102 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.835 11.493 0.354 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.721 13.463 -0.658 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.620 13.224 -2.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.641 14.914 -0.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.686 13.585 -0.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -4.814 13.816 0.521 1.00 0.00 H new ATOM 938 N PHE A 58 0.687 10.189 -0.650 1.00 0.00 N ATOM 939 CA PHE A 58 1.832 10.746 0.059 1.00 0.00 C ATOM 940 C PHE A 58 1.709 12.262 0.187 1.00 0.00 C ATOM 941 O PHE A 58 1.559 12.970 -0.809 1.00 0.00 O ATOM 942 CB PHE A 58 3.131 10.388 -0.666 1.00 0.00 C ATOM 943 CG PHE A 58 3.554 8.961 -0.468 1.00 0.00 C ATOM 944 CD1 PHE A 58 4.275 8.587 0.654 1.00 0.00 C ATOM 945 CD2 PHE A 58 3.231 7.993 -1.405 1.00 0.00 C ATOM 946 CE1 PHE A 58 4.666 7.274 0.838 1.00 0.00 C ATOM 947 CE2 PHE A 58 3.619 6.678 -1.227 1.00 0.00 C ATOM 948 CZ PHE A 58 4.337 6.318 -0.103 1.00 0.00 C ATOM 0 H PHE A 58 0.524 10.594 -1.572 1.00 0.00 H new ATOM 0 HA PHE A 58 1.852 10.315 1.060 1.00 0.00 H new ATOM 0 HB2 PHE A 58 3.007 10.577 -1.732 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.926 11.046 -0.316 1.00 0.00 H new ATOM 0 HD1 PHE A 58 4.535 9.330 1.394 1.00 0.00 H new ATOM 0 HD2 PHE A 58 2.669 8.269 -2.285 1.00 0.00 H new ATOM 0 HE1 PHE A 58 5.228 6.996 1.717 1.00 0.00 H new ATOM 0 HE2 PHE A 58 3.361 5.933 -1.966 1.00 0.00 H new ATOM 0 HZ PHE A 58 4.640 5.291 0.040 1.00 0.00 H new ATOM 958 N LYS A 59 1.772 12.753 1.420 1.00 0.00 N ATOM 959 CA LYS A 59 1.668 14.184 1.680 1.00 0.00 C ATOM 960 C LYS A 59 2.381 14.987 0.597 1.00 0.00 C ATOM 961 O LYS A 59 1.861 15.992 0.112 1.00 0.00 O ATOM 962 CB LYS A 59 2.260 14.518 3.051 1.00 0.00 C ATOM 963 CG LYS A 59 1.858 15.888 3.570 1.00 0.00 C ATOM 964 CD LYS A 59 1.942 15.957 5.085 1.00 0.00 C ATOM 965 CE LYS A 59 3.316 16.419 5.546 1.00 0.00 C ATOM 966 NZ LYS A 59 4.376 15.428 5.209 1.00 0.00 N ATOM 0 H LYS A 59 1.895 12.181 2.255 1.00 0.00 H new ATOM 0 HA LYS A 59 0.612 14.454 1.671 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.944 13.760 3.768 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.347 14.466 2.990 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.506 16.648 3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.841 16.115 3.250 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.181 16.641 5.462 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.726 14.976 5.508 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.552 17.376 5.081 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.301 16.583 6.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.049 15.358 5.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.941 14.498 5.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.878 15.735 4.352 1.00 0.00 H new ATOM 980 N ASP A 60 3.574 14.537 0.223 1.00 0.00 N ATOM 981 CA ASP A 60 4.357 15.213 -0.805 1.00 0.00 C ATOM 982 C ASP A 60 4.552 14.312 -2.020 1.00 0.00 C ATOM 983 O ASP A 60 4.757 13.104 -1.902 1.00 0.00 O ATOM 984 CB ASP A 60 5.716 15.635 -0.245 1.00 0.00 C ATOM 985 CG ASP A 60 6.252 16.889 -0.909 1.00 0.00 C ATOM 986 OD1 ASP A 60 5.695 17.978 -0.656 1.00 0.00 O ATOM 987 OD2 ASP A 60 7.228 16.781 -1.679 1.00 0.00 O ATOM 0 H ASP A 60 4.020 13.708 0.616 1.00 0.00 H new ATOM 0 HA ASP A 60 3.809 16.102 -1.118 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.627 15.805 0.828 1.00 0.00 H new ATOM 0 HB3 ASP A 60 6.430 14.822 -0.380 1.00 0.00 H new ATOM 992 N PRO A 61 4.486 14.911 -3.219 1.00 0.00 N ATOM 993 CA PRO A 61 4.651 14.181 -4.479 1.00 0.00 C ATOM 994 C PRO A 61 6.084 13.704 -4.688 1.00 0.00 C ATOM 995 O PRO A 61 6.406 13.107 -5.715 1.00 0.00 O ATOM 996 CB PRO A 61 4.272 15.217 -5.541 1.00 0.00 C ATOM 997 CG PRO A 61 4.539 16.534 -4.898 1.00 0.00 C ATOM 998 CD PRO A 61 4.244 16.348 -3.435 1.00 0.00 C ATOM 0 HA PRO A 61 4.043 13.277 -4.510 1.00 0.00 H new ATOM 0 HB2 PRO A 61 4.866 15.091 -6.446 1.00 0.00 H new ATOM 0 HB3 PRO A 61 3.225 15.123 -5.830 1.00 0.00 H new ATOM 0 HG2 PRO A 61 5.574 16.841 -5.052 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.909 17.313 -5.327 1.00 0.00 H new ATOM 0 HD2 PRO A 61 4.894 16.963 -2.813 1.00 0.00 H new ATOM 0 HD3 PRO A 61 3.217 16.624 -3.194 1.00 0.00 H new ATOM 1006 N ASN A 62 6.941 13.970 -3.708 1.00 0.00 N ATOM 1007 CA ASN A 62 8.340 13.566 -3.785 1.00 0.00 C ATOM 1008 C ASN A 62 8.533 12.161 -3.224 1.00 0.00 C ATOM 1009 O ASN A 62 9.389 11.408 -3.690 1.00 0.00 O ATOM 1010 CB ASN A 62 9.221 14.558 -3.022 1.00 0.00 C ATOM 1011 CG ASN A 62 10.672 14.496 -3.457 1.00 0.00 C ATOM 1012 OD1 ASN A 62 11.537 14.035 -2.712 1.00 0.00 O ATOM 1013 ND2 ASN A 62 10.946 14.963 -4.670 1.00 0.00 N ATOM 0 H ASN A 62 6.691 14.464 -2.851 1.00 0.00 H new ATOM 0 HA ASN A 62 8.634 13.561 -4.835 1.00 0.00 H new ATOM 0 HB2 ASN A 62 8.842 15.568 -3.175 1.00 0.00 H new ATOM 0 HB3 ASN A 62 9.156 14.351 -1.954 1.00 0.00 H new ATOM 0 HD21 ASN A 62 11.905 14.948 -5.018 1.00 0.00 H new ATOM 0 HD22 ASN A 62 10.198 15.336 -5.254 1.00 0.00 H new ATOM 1020 N CYS A 63 7.733 11.815 -2.222 1.00 0.00 N ATOM 1021 CA CYS A 63 7.815 10.499 -1.597 1.00 0.00 C ATOM 1022 C CYS A 63 7.604 9.394 -2.626 1.00 0.00 C ATOM 1023 O CYS A 63 8.208 8.325 -2.538 1.00 0.00 O ATOM 1024 CB CYS A 63 6.778 10.377 -0.480 1.00 0.00 C ATOM 1025 SG CYS A 63 7.030 11.529 0.891 1.00 0.00 S ATOM 0 H CYS A 63 7.020 12.427 -1.825 1.00 0.00 H new ATOM 0 HA CYS A 63 8.812 10.388 -1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.786 10.541 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.795 9.358 -0.092 1.00 0.00 H new ATOM 0 HG CYS A 63 6.102 11.351 1.784 1.00 0.00 H new ATOM 1031 N VAL A 64 6.741 9.658 -3.602 1.00 0.00 N ATOM 1032 CA VAL A 64 6.449 8.686 -4.649 1.00 0.00 C ATOM 1033 C VAL A 64 7.729 8.198 -5.318 1.00 0.00 C ATOM 1034 O VAL A 64 8.014 7.002 -5.339 1.00 0.00 O ATOM 1035 CB VAL A 64 5.515 9.278 -5.721 1.00 0.00 C ATOM 1036 CG1 VAL A 64 5.219 8.248 -6.799 1.00 0.00 C ATOM 1037 CG2 VAL A 64 4.228 9.783 -5.086 1.00 0.00 C ATOM 0 H VAL A 64 6.232 10.537 -3.689 1.00 0.00 H new ATOM 0 HA VAL A 64 5.950 7.844 -4.169 1.00 0.00 H new ATOM 0 HB VAL A 64 6.018 10.124 -6.189 1.00 0.00 H new ATOM 0 HG11 VAL A 64 4.558 8.684 -7.547 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.151 7.940 -7.273 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.736 7.380 -6.350 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.580 10.198 -5.858 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.719 8.957 -4.590 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.462 10.556 -4.355 1.00 0.00 H new ATOM 1047 N GLY A 65 8.498 9.135 -5.865 1.00 0.00 N ATOM 1048 CA GLY A 65 9.740 8.781 -6.528 1.00 0.00 C ATOM 1049 C GLY A 65 10.655 7.957 -5.644 1.00 0.00 C ATOM 1050 O GLY A 65 11.090 6.871 -6.028 1.00 0.00 O ATOM 0 H GLY A 65 8.283 10.132 -5.861 1.00 0.00 H new ATOM 0 HA2 GLY A 65 9.517 8.221 -7.436 1.00 0.00 H new ATOM 0 HA3 GLY A 65 10.257 9.691 -6.833 1.00 0.00 H new ATOM 1054 N THR A 66 10.949 8.473 -4.454 1.00 0.00 N ATOM 1055 CA THR A 66 11.821 7.780 -3.514 1.00 0.00 C ATOM 1056 C THR A 66 11.501 6.290 -3.465 1.00 0.00 C ATOM 1057 O THR A 66 12.400 5.450 -3.501 1.00 0.00 O ATOM 1058 CB THR A 66 11.697 8.367 -2.096 1.00 0.00 C ATOM 1059 OG1 THR A 66 12.150 9.726 -2.087 1.00 0.00 O ATOM 1060 CG2 THR A 66 12.508 7.551 -1.100 1.00 0.00 C ATOM 0 H THR A 66 10.595 9.369 -4.119 1.00 0.00 H new ATOM 0 HA THR A 66 12.843 7.918 -3.868 1.00 0.00 H new ATOM 0 HB THR A 66 10.648 8.332 -1.802 1.00 0.00 H new ATOM 0 HG1 THR A 66 12.066 10.093 -1.182 1.00 0.00 H new ATOM 0 HG21 THR A 66 12.405 7.985 -0.105 1.00 0.00 H new ATOM 0 HG22 THR A 66 12.143 6.524 -1.088 1.00 0.00 H new ATOM 0 HG23 THR A 66 13.558 7.559 -1.392 1.00 0.00 H new ATOM 1068 N VAL A 67 10.214 5.968 -3.383 1.00 0.00 N ATOM 1069 CA VAL A 67 9.775 4.579 -3.330 1.00 0.00 C ATOM 1070 C VAL A 67 9.968 3.890 -4.676 1.00 0.00 C ATOM 1071 O VAL A 67 10.391 2.735 -4.740 1.00 0.00 O ATOM 1072 CB VAL A 67 8.294 4.473 -2.919 1.00 0.00 C ATOM 1073 CG1 VAL A 67 7.826 3.027 -2.977 1.00 0.00 C ATOM 1074 CG2 VAL A 67 8.085 5.054 -1.529 1.00 0.00 C ATOM 0 H VAL A 67 9.457 6.651 -3.352 1.00 0.00 H new ATOM 0 HA VAL A 67 10.389 4.082 -2.579 1.00 0.00 H new ATOM 0 HB VAL A 67 7.697 5.052 -3.624 1.00 0.00 H new ATOM 0 HG11 VAL A 67 6.778 2.972 -2.683 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.939 2.649 -3.993 1.00 0.00 H new ATOM 0 HG13 VAL A 67 8.426 2.423 -2.296 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.033 4.971 -1.254 1.00 0.00 H new ATOM 0 HG22 VAL A 67 8.692 4.504 -0.810 1.00 0.00 H new ATOM 0 HG23 VAL A 67 8.379 6.104 -1.525 1.00 0.00 H new ATOM 1084 N LEU A 68 9.655 4.606 -5.751 1.00 0.00 N ATOM 1085 CA LEU A 68 9.794 4.064 -7.098 1.00 0.00 C ATOM 1086 C LEU A 68 11.219 3.579 -7.345 1.00 0.00 C ATOM 1087 O LEU A 68 11.431 2.466 -7.826 1.00 0.00 O ATOM 1088 CB LEU A 68 9.417 5.123 -8.136 1.00 0.00 C ATOM 1089 CG LEU A 68 7.927 5.451 -8.249 1.00 0.00 C ATOM 1090 CD1 LEU A 68 7.704 6.583 -9.240 1.00 0.00 C ATOM 1091 CD2 LEU A 68 7.139 4.216 -8.660 1.00 0.00 C ATOM 0 H LEU A 68 9.303 5.563 -5.716 1.00 0.00 H new ATOM 0 HA LEU A 68 9.119 3.214 -7.193 1.00 0.00 H new ATOM 0 HB2 LEU A 68 9.954 6.042 -7.900 1.00 0.00 H new ATOM 0 HB3 LEU A 68 9.770 4.789 -9.112 1.00 0.00 H new ATOM 0 HG LEU A 68 7.570 5.776 -7.272 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.639 6.803 -9.308 1.00 0.00 H new ATOM 0 HD12 LEU A 68 8.237 7.472 -8.903 1.00 0.00 H new ATOM 0 HD13 LEU A 68 8.076 6.287 -10.221 1.00 0.00 H new ATOM 0 HD21 LEU A 68 6.081 4.468 -8.735 1.00 0.00 H new ATOM 0 HD22 LEU A 68 7.497 3.861 -9.626 1.00 0.00 H new ATOM 0 HD23 LEU A 68 7.273 3.434 -7.913 1.00 0.00 H new ATOM 1103 N ALA A 69 12.192 4.421 -7.011 1.00 0.00 N ATOM 1104 CA ALA A 69 13.596 4.076 -7.193 1.00 0.00 C ATOM 1105 C ALA A 69 13.986 2.884 -6.324 1.00 0.00 C ATOM 1106 O ALA A 69 14.827 2.073 -6.709 1.00 0.00 O ATOM 1107 CB ALA A 69 14.479 5.274 -6.876 1.00 0.00 C ATOM 0 H ALA A 69 12.033 5.347 -6.613 1.00 0.00 H new ATOM 0 HA ALA A 69 13.743 3.795 -8.236 1.00 0.00 H new ATOM 0 HB1 ALA A 69 15.525 5.002 -7.016 1.00 0.00 H new ATOM 0 HB2 ALA A 69 14.226 6.099 -7.542 1.00 0.00 H new ATOM 0 HB3 ALA A 69 14.319 5.580 -5.842 1.00 0.00 H new ATOM 1113 N SER A 70 13.368 2.786 -5.151 1.00 0.00 N ATOM 1114 CA SER A 70 13.654 1.696 -4.226 1.00 0.00 C ATOM 1115 C SER A 70 13.242 0.354 -4.823 1.00 0.00 C ATOM 1116 O SER A 70 13.800 -0.688 -4.480 1.00 0.00 O ATOM 1117 CB SER A 70 12.927 1.921 -2.899 1.00 0.00 C ATOM 1118 OG SER A 70 13.729 2.663 -1.997 1.00 0.00 O ATOM 0 H SER A 70 12.667 3.448 -4.819 1.00 0.00 H new ATOM 0 HA SER A 70 14.729 1.679 -4.045 1.00 0.00 H new ATOM 0 HB2 SER A 70 11.991 2.451 -3.079 1.00 0.00 H new ATOM 0 HB3 SER A 70 12.669 0.960 -2.455 1.00 0.00 H new ATOM 0 HG SER A 70 13.189 2.932 -1.224 1.00 0.00 H new ATOM 1124 N ARG A 71 12.262 0.389 -5.720 1.00 0.00 N ATOM 1125 CA ARG A 71 11.773 -0.824 -6.365 1.00 0.00 C ATOM 1126 C ARG A 71 12.933 -1.734 -6.761 1.00 0.00 C ATOM 1127 O ARG A 71 14.057 -1.285 -6.987 1.00 0.00 O ATOM 1128 CB ARG A 71 10.943 -0.471 -7.600 1.00 0.00 C ATOM 1129 CG ARG A 71 9.611 0.184 -7.272 1.00 0.00 C ATOM 1130 CD ARG A 71 8.874 0.609 -8.532 1.00 0.00 C ATOM 1131 NE ARG A 71 9.625 1.600 -9.299 1.00 0.00 N ATOM 1132 CZ ARG A 71 10.563 1.286 -10.185 1.00 0.00 C ATOM 1133 NH1 ARG A 71 10.863 0.015 -10.416 1.00 0.00 N ATOM 1134 NH2 ARG A 71 11.203 2.244 -10.843 1.00 0.00 N ATOM 0 H ARG A 71 11.791 1.244 -6.017 1.00 0.00 H new ATOM 0 HA ARG A 71 11.143 -1.356 -5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 71 11.521 0.199 -8.236 1.00 0.00 H new ATOM 0 HB3 ARG A 71 10.760 -1.378 -8.176 1.00 0.00 H new ATOM 0 HG2 ARG A 71 8.992 -0.511 -6.704 1.00 0.00 H new ATOM 0 HG3 ARG A 71 9.779 1.054 -6.636 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.687 -0.266 -9.155 1.00 0.00 H new ATOM 0 HD3 ARG A 71 7.902 1.021 -8.261 1.00 0.00 H new ATOM 0 HE ARG A 71 9.418 2.587 -9.146 1.00 0.00 H new ATOM 0 HH11 ARG A 71 10.373 -0.724 -9.913 1.00 0.00 H new ATOM 0 HH12 ARG A 71 11.584 -0.223 -11.097 1.00 0.00 H new ATOM 0 HH21 ARG A 71 10.975 3.223 -10.668 1.00 0.00 H new ATOM 0 HH22 ARG A 71 11.923 2.002 -11.523 1.00 0.00 H new ATOM 1148 N PRO A 72 12.655 -3.043 -6.848 1.00 0.00 N ATOM 1149 CA PRO A 72 11.320 -3.588 -6.581 1.00 0.00 C ATOM 1150 C PRO A 72 10.945 -3.506 -5.106 1.00 0.00 C ATOM 1151 O PRO A 72 11.701 -2.976 -4.291 1.00 0.00 O ATOM 1152 CB PRO A 72 11.439 -5.049 -7.023 1.00 0.00 C ATOM 1153 CG PRO A 72 12.889 -5.366 -6.895 1.00 0.00 C ATOM 1154 CD PRO A 72 13.622 -4.092 -7.213 1.00 0.00 C ATOM 0 HA PRO A 72 10.541 -3.033 -7.103 1.00 0.00 H new ATOM 0 HB2 PRO A 72 10.834 -5.703 -6.395 1.00 0.00 H new ATOM 0 HB3 PRO A 72 11.094 -5.182 -8.048 1.00 0.00 H new ATOM 0 HG2 PRO A 72 13.125 -5.711 -5.889 1.00 0.00 H new ATOM 0 HG3 PRO A 72 13.176 -6.163 -7.581 1.00 0.00 H new ATOM 0 HD2 PRO A 72 14.545 -4.005 -6.639 1.00 0.00 H new ATOM 0 HD3 PRO A 72 13.895 -4.038 -8.267 1.00 0.00 H new ATOM 1162 N HIS A 73 9.773 -4.035 -4.768 1.00 0.00 N ATOM 1163 CA HIS A 73 9.298 -4.022 -3.389 1.00 0.00 C ATOM 1164 C HIS A 73 8.663 -5.360 -3.021 1.00 0.00 C ATOM 1165 O HIS A 73 8.307 -6.153 -3.894 1.00 0.00 O ATOM 1166 CB HIS A 73 8.288 -2.892 -3.185 1.00 0.00 C ATOM 1167 CG HIS A 73 8.923 -1.571 -2.876 1.00 0.00 C ATOM 1168 ND1 HIS A 73 9.116 -1.112 -1.590 1.00 0.00 N ATOM 1169 CD2 HIS A 73 9.411 -0.610 -3.694 1.00 0.00 C ATOM 1170 CE1 HIS A 73 9.693 0.075 -1.631 1.00 0.00 C ATOM 1171 NE2 HIS A 73 9.883 0.403 -2.896 1.00 0.00 N ATOM 0 H HIS A 73 9.135 -4.478 -5.430 1.00 0.00 H new ATOM 0 HA HIS A 73 10.155 -3.854 -2.737 1.00 0.00 H new ATOM 0 HB2 HIS A 73 7.680 -2.792 -4.084 1.00 0.00 H new ATOM 0 HB3 HIS A 73 7.613 -3.161 -2.372 1.00 0.00 H new ATOM 0 HD2 HIS A 73 9.426 -0.635 -4.774 1.00 0.00 H new ATOM 0 HE1 HIS A 73 9.964 0.676 -0.775 1.00 0.00 H new ATOM 0 HE2 HIS A 73 10.311 1.268 -3.227 1.00 0.00 H new ATOM 1180 N THR A 74 8.524 -5.606 -1.722 1.00 0.00 N ATOM 1181 CA THR A 74 7.934 -6.848 -1.238 1.00 0.00 C ATOM 1182 C THR A 74 7.463 -6.708 0.205 1.00 0.00 C ATOM 1183 O THR A 74 8.275 -6.608 1.127 1.00 0.00 O ATOM 1184 CB THR A 74 8.933 -8.017 -1.329 1.00 0.00 C ATOM 1185 OG1 THR A 74 9.537 -8.045 -2.626 1.00 0.00 O ATOM 1186 CG2 THR A 74 8.239 -9.344 -1.058 1.00 0.00 C ATOM 0 H THR A 74 8.812 -4.961 -0.986 1.00 0.00 H new ATOM 0 HA THR A 74 7.077 -7.061 -1.877 1.00 0.00 H new ATOM 0 HB THR A 74 9.704 -7.867 -0.573 1.00 0.00 H new ATOM 0 HG1 THR A 74 8.946 -7.604 -3.272 1.00 0.00 H new ATOM 0 HG21 THR A 74 8.964 -10.155 -1.128 1.00 0.00 H new ATOM 0 HG22 THR A 74 7.805 -9.330 -0.058 1.00 0.00 H new ATOM 0 HG23 THR A 74 7.450 -9.499 -1.794 1.00 0.00 H new ATOM 1194 N LEU A 75 6.149 -6.701 0.396 1.00 0.00 N ATOM 1195 CA LEU A 75 5.569 -6.574 1.729 1.00 0.00 C ATOM 1196 C LEU A 75 4.699 -7.781 2.062 1.00 0.00 C ATOM 1197 O LEU A 75 4.100 -8.390 1.175 1.00 0.00 O ATOM 1198 CB LEU A 75 4.741 -5.291 1.826 1.00 0.00 C ATOM 1199 CG LEU A 75 3.734 -5.228 2.974 1.00 0.00 C ATOM 1200 CD1 LEU A 75 4.446 -4.993 4.297 1.00 0.00 C ATOM 1201 CD2 LEU A 75 2.703 -4.138 2.720 1.00 0.00 C ATOM 0 H LEU A 75 5.464 -6.782 -0.355 1.00 0.00 H new ATOM 0 HA LEU A 75 6.385 -6.528 2.450 1.00 0.00 H new ATOM 0 HB2 LEU A 75 5.425 -4.448 1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 75 4.201 -5.159 0.888 1.00 0.00 H new ATOM 0 HG LEU A 75 3.215 -6.185 3.029 1.00 0.00 H new ATOM 0 HD11 LEU A 75 3.713 -4.951 5.102 1.00 0.00 H new ATOM 0 HD12 LEU A 75 5.144 -5.809 4.484 1.00 0.00 H new ATOM 0 HD13 LEU A 75 4.992 -4.051 4.254 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.994 -4.108 3.548 1.00 0.00 H new ATOM 0 HD22 LEU A 75 3.205 -3.174 2.637 1.00 0.00 H new ATOM 0 HD23 LEU A 75 2.170 -4.350 1.793 1.00 0.00 H new ATOM 1213 N ASP A 76 4.632 -8.120 3.344 1.00 0.00 N ATOM 1214 CA ASP A 76 3.832 -9.252 3.796 1.00 0.00 C ATOM 1215 C ASP A 76 4.275 -10.539 3.107 1.00 0.00 C ATOM 1216 O ASP A 76 3.465 -11.430 2.853 1.00 0.00 O ATOM 1217 CB ASP A 76 2.349 -8.997 3.522 1.00 0.00 C ATOM 1218 CG ASP A 76 1.680 -8.219 4.638 1.00 0.00 C ATOM 1219 OD1 ASP A 76 2.339 -7.333 5.221 1.00 0.00 O ATOM 1220 OD2 ASP A 76 0.497 -8.497 4.929 1.00 0.00 O ATOM 0 H ASP A 76 5.123 -7.627 4.090 1.00 0.00 H new ATOM 0 HA ASP A 76 3.981 -9.366 4.870 1.00 0.00 H new ATOM 0 HB2 ASP A 76 2.245 -8.447 2.587 1.00 0.00 H new ATOM 0 HB3 ASP A 76 1.838 -9.951 3.390 1.00 0.00 H new ATOM 1225 N GLY A 77 5.567 -10.629 2.806 1.00 0.00 N ATOM 1226 CA GLY A 77 6.095 -11.810 2.148 1.00 0.00 C ATOM 1227 C GLY A 77 5.542 -11.990 0.749 1.00 0.00 C ATOM 1228 O GLY A 77 5.628 -13.076 0.175 1.00 0.00 O ATOM 0 H GLY A 77 6.257 -9.905 3.006 1.00 0.00 H new ATOM 0 HA2 GLY A 77 7.182 -11.740 2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 77 5.859 -12.691 2.745 1.00 0.00 H new ATOM 1232 N ARG A 78 4.972 -10.924 0.198 1.00 0.00 N ATOM 1233 CA ARG A 78 4.401 -10.970 -1.143 1.00 0.00 C ATOM 1234 C ARG A 78 5.041 -9.918 -2.044 1.00 0.00 C ATOM 1235 O ARG A 78 5.048 -8.731 -1.720 1.00 0.00 O ATOM 1236 CB ARG A 78 2.888 -10.752 -1.083 1.00 0.00 C ATOM 1237 CG ARG A 78 2.130 -11.425 -2.215 1.00 0.00 C ATOM 1238 CD ARG A 78 2.016 -10.514 -3.428 1.00 0.00 C ATOM 1239 NE ARG A 78 1.454 -11.209 -4.583 1.00 0.00 N ATOM 1240 CZ ARG A 78 2.140 -12.069 -5.328 1.00 0.00 C ATOM 1241 NH1 ARG A 78 3.405 -12.340 -5.039 1.00 0.00 N ATOM 1242 NH2 ARG A 78 1.559 -12.662 -6.364 1.00 0.00 N ATOM 0 H ARG A 78 4.893 -10.018 0.659 1.00 0.00 H new ATOM 0 HA ARG A 78 4.604 -11.955 -1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 78 2.513 -11.129 -0.132 1.00 0.00 H new ATOM 0 HB3 ARG A 78 2.683 -9.682 -1.105 1.00 0.00 H new ATOM 0 HG2 ARG A 78 2.639 -12.347 -2.497 1.00 0.00 H new ATOM 0 HG3 ARG A 78 1.133 -11.703 -1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 78 1.389 -9.657 -3.180 1.00 0.00 H new ATOM 0 HD3 ARG A 78 3.002 -10.125 -3.683 1.00 0.00 H new ATOM 0 HE ARG A 78 0.482 -11.024 -4.831 1.00 0.00 H new ATOM 0 HH11 ARG A 78 3.854 -11.888 -4.243 1.00 0.00 H new ATOM 0 HH12 ARG A 78 3.929 -13.001 -5.613 1.00 0.00 H new ATOM 0 HH21 ARG A 78 0.585 -12.457 -6.589 1.00 0.00 H new ATOM 0 HH22 ARG A 78 2.086 -13.322 -6.935 1.00 0.00 H new ATOM 1256 N ASN A 79 5.579 -10.363 -3.175 1.00 0.00 N ATOM 1257 CA ASN A 79 6.223 -9.460 -4.122 1.00 0.00 C ATOM 1258 C ASN A 79 5.235 -8.417 -4.637 1.00 0.00 C ATOM 1259 O ASN A 79 4.197 -8.758 -5.205 1.00 0.00 O ATOM 1260 CB ASN A 79 6.806 -10.250 -5.296 1.00 0.00 C ATOM 1261 CG ASN A 79 7.723 -9.408 -6.161 1.00 0.00 C ATOM 1262 OD1 ASN A 79 7.374 -9.044 -7.284 1.00 0.00 O ATOM 1263 ND2 ASN A 79 8.904 -9.094 -5.640 1.00 0.00 N ATOM 0 H ASN A 79 5.582 -11.343 -3.458 1.00 0.00 H new ATOM 0 HA ASN A 79 7.031 -8.944 -3.603 1.00 0.00 H new ATOM 0 HB2 ASN A 79 7.359 -11.108 -4.914 1.00 0.00 H new ATOM 0 HB3 ASN A 79 5.992 -10.641 -5.907 1.00 0.00 H new ATOM 0 HD21 ASN A 79 9.564 -8.529 -6.175 1.00 0.00 H new ATOM 0 HD22 ASN A 79 9.151 -9.418 -4.705 1.00 0.00 H new ATOM 1270 N ILE A 80 5.567 -7.147 -4.435 1.00 0.00 N ATOM 1271 CA ILE A 80 4.710 -6.054 -4.880 1.00 0.00 C ATOM 1272 C ILE A 80 5.498 -5.036 -5.697 1.00 0.00 C ATOM 1273 O ILE A 80 6.729 -5.045 -5.699 1.00 0.00 O ATOM 1274 CB ILE A 80 4.047 -5.337 -3.689 1.00 0.00 C ATOM 1275 CG1 ILE A 80 5.081 -4.507 -2.926 1.00 0.00 C ATOM 1276 CG2 ILE A 80 3.384 -6.348 -2.765 1.00 0.00 C ATOM 1277 CD1 ILE A 80 4.466 -3.494 -1.985 1.00 0.00 C ATOM 0 H ILE A 80 6.423 -6.849 -3.966 1.00 0.00 H new ATOM 0 HA ILE A 80 3.934 -6.496 -5.505 1.00 0.00 H new ATOM 0 HB ILE A 80 3.279 -4.664 -4.070 1.00 0.00 H new ATOM 0 HG12 ILE A 80 5.724 -5.177 -2.356 1.00 0.00 H new ATOM 0 HG13 ILE A 80 5.718 -3.987 -3.642 1.00 0.00 H new ATOM 0 HG21 ILE A 80 2.920 -5.826 -1.928 1.00 0.00 H new ATOM 0 HG22 ILE A 80 2.622 -6.900 -3.316 1.00 0.00 H new ATOM 0 HG23 ILE A 80 4.134 -7.043 -2.388 1.00 0.00 H new ATOM 0 HD11 ILE A 80 5.257 -2.942 -1.478 1.00 0.00 H new ATOM 0 HD12 ILE A 80 3.845 -2.800 -2.552 1.00 0.00 H new ATOM 0 HD13 ILE A 80 3.852 -4.009 -1.246 1.00 0.00 H new ATOM 1289 N ASP A 81 4.780 -4.159 -6.390 1.00 0.00 N ATOM 1290 CA ASP A 81 5.412 -3.131 -7.209 1.00 0.00 C ATOM 1291 C ASP A 81 4.513 -1.905 -7.332 1.00 0.00 C ATOM 1292 O ASP A 81 3.452 -1.943 -7.956 1.00 0.00 O ATOM 1293 CB ASP A 81 5.735 -3.684 -8.599 1.00 0.00 C ATOM 1294 CG ASP A 81 6.853 -2.919 -9.280 1.00 0.00 C ATOM 1295 OD1 ASP A 81 6.614 -1.767 -9.699 1.00 0.00 O ATOM 1296 OD2 ASP A 81 7.966 -3.473 -9.396 1.00 0.00 O ATOM 0 H ASP A 81 3.760 -4.139 -6.401 1.00 0.00 H new ATOM 0 HA ASP A 81 6.339 -2.831 -6.721 1.00 0.00 H new ATOM 0 HB2 ASP A 81 6.016 -4.734 -8.513 1.00 0.00 H new ATOM 0 HB3 ASP A 81 4.840 -3.644 -9.220 1.00 0.00 H new ATOM 1301 N PRO A 82 4.944 -0.791 -6.723 1.00 0.00 N ATOM 1302 CA PRO A 82 4.192 0.468 -6.750 1.00 0.00 C ATOM 1303 C PRO A 82 4.185 1.109 -8.133 1.00 0.00 C ATOM 1304 O PRO A 82 4.947 0.716 -9.016 1.00 0.00 O ATOM 1305 CB PRO A 82 4.947 1.352 -5.754 1.00 0.00 C ATOM 1306 CG PRO A 82 6.334 0.808 -5.738 1.00 0.00 C ATOM 1307 CD PRO A 82 6.199 -0.673 -5.962 1.00 0.00 C ATOM 0 HA PRO A 82 3.141 0.322 -6.500 1.00 0.00 H new ATOM 0 HB2 PRO A 82 4.935 2.397 -6.064 1.00 0.00 H new ATOM 0 HB3 PRO A 82 4.494 1.309 -4.764 1.00 0.00 H new ATOM 0 HG2 PRO A 82 6.942 1.267 -6.517 1.00 0.00 H new ATOM 0 HG3 PRO A 82 6.824 1.016 -4.787 1.00 0.00 H new ATOM 0 HD2 PRO A 82 7.046 -1.074 -6.519 1.00 0.00 H new ATOM 0 HD3 PRO A 82 6.150 -1.219 -5.020 1.00 0.00 H new ATOM 1315 N LYS A 83 3.318 2.100 -8.316 1.00 0.00 N ATOM 1316 CA LYS A 83 3.211 2.798 -9.591 1.00 0.00 C ATOM 1317 C LYS A 83 2.896 4.275 -9.378 1.00 0.00 C ATOM 1318 O LYS A 83 2.145 4.651 -8.477 1.00 0.00 O ATOM 1319 CB LYS A 83 2.128 2.155 -10.459 1.00 0.00 C ATOM 1320 CG LYS A 83 2.356 0.676 -10.721 1.00 0.00 C ATOM 1321 CD LYS A 83 1.642 0.216 -11.981 1.00 0.00 C ATOM 1322 CE LYS A 83 2.288 0.795 -13.230 1.00 0.00 C ATOM 1323 NZ LYS A 83 2.032 -0.051 -14.429 1.00 0.00 N ATOM 0 H LYS A 83 2.679 2.438 -7.596 1.00 0.00 H new ATOM 0 HA LYS A 83 4.171 2.719 -10.101 1.00 0.00 H new ATOM 0 HB2 LYS A 83 1.161 2.284 -9.973 1.00 0.00 H new ATOM 0 HB3 LYS A 83 2.079 2.681 -11.413 1.00 0.00 H new ATOM 0 HG2 LYS A 83 3.425 0.483 -10.816 1.00 0.00 H new ATOM 0 HG3 LYS A 83 2.002 0.096 -9.869 1.00 0.00 H new ATOM 0 HD2 LYS A 83 1.658 -0.873 -12.033 1.00 0.00 H new ATOM 0 HD3 LYS A 83 0.595 0.517 -11.938 1.00 0.00 H new ATOM 0 HE2 LYS A 83 1.904 1.800 -13.405 1.00 0.00 H new ATOM 0 HE3 LYS A 83 3.363 0.888 -13.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 2.488 0.377 -15.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 2.421 -1.003 -14.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 1.007 -0.119 -14.594 1.00 0.00 H new ATOM 1337 N PRO A 84 3.482 5.134 -10.225 1.00 0.00 N ATOM 1338 CA PRO A 84 3.276 6.584 -10.151 1.00 0.00 C ATOM 1339 C PRO A 84 1.865 6.991 -10.558 1.00 0.00 C ATOM 1340 O PRO A 84 1.507 8.168 -10.500 1.00 0.00 O ATOM 1341 CB PRO A 84 4.301 7.139 -11.144 1.00 0.00 C ATOM 1342 CG PRO A 84 4.530 6.029 -12.111 1.00 0.00 C ATOM 1343 CD PRO A 84 4.389 4.757 -11.322 1.00 0.00 C ATOM 0 HA PRO A 84 3.398 6.962 -9.136 1.00 0.00 H new ATOM 0 HB2 PRO A 84 3.924 8.030 -11.646 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.225 7.423 -10.641 1.00 0.00 H new ATOM 0 HG2 PRO A 84 3.806 6.065 -12.925 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.520 6.101 -12.561 1.00 0.00 H new ATOM 0 HD2 PRO A 84 3.973 3.952 -11.928 1.00 0.00 H new ATOM 0 HD3 PRO A 84 5.351 4.409 -10.946 1.00 0.00 H new ATOM 1351 N CYS A 85 1.067 6.012 -10.971 1.00 0.00 N ATOM 1352 CA CYS A 85 -0.306 6.269 -11.389 1.00 0.00 C ATOM 1353 C CYS A 85 -0.343 7.220 -12.581 1.00 0.00 C ATOM 1354 O CYS A 85 -1.192 8.108 -12.655 1.00 0.00 O ATOM 1355 CB CYS A 85 -1.113 6.855 -10.229 1.00 0.00 C ATOM 1356 SG CYS A 85 -1.896 5.613 -9.173 1.00 0.00 S ATOM 0 H CYS A 85 1.348 5.033 -11.025 1.00 0.00 H new ATOM 0 HA CYS A 85 -0.751 5.321 -11.690 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -0.455 7.473 -9.618 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -1.884 7.512 -10.632 1.00 0.00 H new ATOM 0 HG CYS A 85 -2.719 6.197 -8.354 1.00 0.00 H new ATOM 1362 N THR A 86 0.585 7.028 -13.513 1.00 0.00 N ATOM 1363 CA THR A 86 0.661 7.869 -14.701 1.00 0.00 C ATOM 1364 C THR A 86 0.717 7.026 -15.969 1.00 0.00 C ATOM 1365 O THR A 86 1.174 5.883 -15.964 1.00 0.00 O ATOM 1366 CB THR A 86 1.894 8.792 -14.657 1.00 0.00 C ATOM 1367 OG1 THR A 86 3.076 8.020 -14.421 1.00 0.00 O ATOM 1368 CG2 THR A 86 1.743 9.844 -13.569 1.00 0.00 C ATOM 0 H THR A 86 1.295 6.297 -13.468 1.00 0.00 H new ATOM 0 HA THR A 86 -0.242 8.480 -14.714 1.00 0.00 H new ATOM 0 HB THR A 86 1.977 9.297 -15.619 1.00 0.00 H new ATOM 0 HG1 THR A 86 3.855 8.614 -14.396 1.00 0.00 H new ATOM 0 HG21 THR A 86 2.625 10.484 -13.557 1.00 0.00 H new ATOM 0 HG22 THR A 86 0.859 10.449 -13.768 1.00 0.00 H new ATOM 0 HG23 THR A 86 1.637 9.354 -12.601 1.00 0.00 H new