USER MOD reduce.3.24.130724 H: found=0, std=0, add=607, rem=0, adj=22 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 29 TYR OH : rot 15:sc= 0.267 USER MOD Set 1.2: A 73 HIS : no HE2:sc= -2.72 K(o=-2.4,f=-3.8!) USER MOD Single : A 11 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0693) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -160:sc= 0.117 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0.447 K(o=0.45,f=-0.27) 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= -2.5! C(o=-2.5!,f=-3.6!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 CYS SG : rot -160:sc= -9.66! USER MOD Single : A 42 MET CE :methyl -126:sc= -0.0326 (180deg=-0.774) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 : amide:sc= -0.124 K(o=-0.12,f=-2.2!) USER MOD Single : A 49 GLN :FLIP amide:sc= -0.223 F(o=-1,f=-0.22) USER MOD Single : A 50 SER OG : rot 171:sc= 1.06 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc=-0.00386 X(o=-0.0039,f=0) USER MOD Single : A 63 CYS SG : rot 130:sc= -3.9 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot -41:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= -0.0775 USER MOD Single : A 79 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 CYS SG : rot -73:sc= -2.4 USER MOD Single : A 86 THR OG1 : rot 180:sc= -0.39 USER MOD ----------------------------------------------------------------- ATOM 151 N GLU A 8 -2.961 12.595 -9.380 1.00 0.00 N ATOM 152 CA GLU A 8 -2.395 11.330 -8.925 1.00 0.00 C ATOM 153 C GLU A 8 -0.876 11.424 -8.811 1.00 0.00 C ATOM 154 O GLU A 8 -0.173 10.417 -8.897 1.00 0.00 O ATOM 155 CB GLU A 8 -2.777 10.201 -9.884 1.00 0.00 C ATOM 156 CG GLU A 8 -4.268 10.113 -10.159 1.00 0.00 C ATOM 157 CD GLU A 8 -4.652 8.848 -10.901 1.00 0.00 C ATOM 158 OE1 GLU A 8 -4.473 7.750 -10.333 1.00 0.00 O ATOM 159 OE2 GLU A 8 -5.130 8.955 -12.050 1.00 0.00 O ATOM 0 HA GLU A 8 -2.803 11.112 -7.938 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.250 10.344 -10.827 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.436 9.252 -9.469 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.811 10.154 -9.215 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.578 10.980 -10.743 1.00 0.00 H new ATOM 166 N ILE A 9 -0.377 12.641 -8.617 1.00 0.00 N ATOM 167 CA ILE A 9 1.057 12.866 -8.491 1.00 0.00 C ATOM 168 C ILE A 9 1.603 12.231 -7.217 1.00 0.00 C ATOM 169 O ILE A 9 2.543 11.438 -7.260 1.00 0.00 O ATOM 170 CB ILE A 9 1.392 14.369 -8.485 1.00 0.00 C ATOM 171 CG1 ILE A 9 0.726 15.067 -9.673 1.00 0.00 C ATOM 172 CG2 ILE A 9 2.899 14.576 -8.520 1.00 0.00 C ATOM 173 CD1 ILE A 9 0.912 16.568 -9.674 1.00 0.00 C ATOM 0 H ILE A 9 -0.945 13.485 -8.544 1.00 0.00 H new ATOM 0 HA ILE A 9 1.527 12.400 -9.357 1.00 0.00 H new ATOM 0 HB ILE A 9 1.005 14.809 -7.566 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.132 14.658 -10.598 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.340 14.841 -9.665 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.120 15.643 -8.515 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.351 14.108 -7.645 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.307 14.125 -9.424 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.414 16.996 -10.544 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.481 16.989 -8.766 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.976 16.803 -9.713 1.00 0.00 H new ATOM 185 N GLY A 10 1.006 12.584 -6.082 1.00 0.00 N ATOM 186 CA GLY A 10 1.445 12.037 -4.812 1.00 0.00 C ATOM 187 C GLY A 10 0.821 10.688 -4.514 1.00 0.00 C ATOM 188 O GLY A 10 0.899 10.194 -3.389 1.00 0.00 O ATOM 0 H GLY A 10 0.226 13.239 -6.020 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.530 11.938 -4.818 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.193 12.735 -4.013 1.00 0.00 H new ATOM 192 N LYS A 11 0.198 10.091 -5.524 1.00 0.00 N ATOM 193 CA LYS A 11 -0.443 8.791 -5.366 1.00 0.00 C ATOM 194 C LYS A 11 0.488 7.667 -5.810 1.00 0.00 C ATOM 195 O LYS A 11 1.268 7.829 -6.749 1.00 0.00 O ATOM 196 CB LYS A 11 -1.743 8.739 -6.173 1.00 0.00 C ATOM 197 CG LYS A 11 -2.651 7.583 -5.789 1.00 0.00 C ATOM 198 CD LYS A 11 -4.051 7.764 -6.351 1.00 0.00 C ATOM 199 CE LYS A 11 -4.851 8.772 -5.541 1.00 0.00 C ATOM 200 NZ LYS A 11 -5.285 8.212 -4.231 1.00 0.00 N ATOM 0 H LYS A 11 0.123 10.487 -6.461 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.672 8.653 -4.309 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.284 9.676 -6.036 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.500 8.663 -7.233 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.228 6.649 -6.158 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.701 7.504 -4.703 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.988 8.096 -7.387 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.569 6.805 -6.355 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.247 9.664 -5.373 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.727 9.083 -6.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.990 8.844 -3.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.706 7.272 -4.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.463 8.128 -3.600 1.00 0.00 H new ATOM 214 N LEU A 12 0.400 6.529 -5.131 1.00 0.00 N ATOM 215 CA LEU A 12 1.234 5.377 -5.456 1.00 0.00 C ATOM 216 C LEU A 12 0.384 4.126 -5.650 1.00 0.00 C ATOM 217 O LEU A 12 -0.131 3.557 -4.687 1.00 0.00 O ATOM 218 CB LEU A 12 2.265 5.141 -4.351 1.00 0.00 C ATOM 219 CG LEU A 12 3.485 4.304 -4.739 1.00 0.00 C ATOM 220 CD1 LEU A 12 4.299 5.013 -5.811 1.00 0.00 C ATOM 221 CD2 LEU A 12 4.345 4.017 -3.517 1.00 0.00 C ATOM 0 H LEU A 12 -0.241 6.379 -4.352 1.00 0.00 H new ATOM 0 HA LEU A 12 1.754 5.588 -6.390 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.613 6.110 -3.993 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.766 4.653 -3.514 1.00 0.00 H new ATOM 0 HG LEU A 12 3.136 3.354 -5.145 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.163 4.403 -6.075 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.680 5.167 -6.695 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.638 5.977 -5.432 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.208 3.421 -3.812 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.685 4.957 -3.082 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.759 3.468 -2.780 1.00 0.00 H new ATOM 233 N PHE A 13 0.242 3.702 -6.902 1.00 0.00 N ATOM 234 CA PHE A 13 -0.546 2.517 -7.222 1.00 0.00 C ATOM 235 C PHE A 13 0.274 1.247 -7.014 1.00 0.00 C ATOM 236 O PHE A 13 1.267 1.015 -7.704 1.00 0.00 O ATOM 237 CB PHE A 13 -1.043 2.585 -8.668 1.00 0.00 C ATOM 238 CG PHE A 13 -1.212 1.237 -9.308 1.00 0.00 C ATOM 239 CD1 PHE A 13 -1.800 0.193 -8.611 1.00 0.00 C ATOM 240 CD2 PHE A 13 -0.782 1.013 -10.606 1.00 0.00 C ATOM 241 CE1 PHE A 13 -1.957 -1.049 -9.198 1.00 0.00 C ATOM 242 CE2 PHE A 13 -0.936 -0.227 -11.197 1.00 0.00 C ATOM 243 CZ PHE A 13 -1.524 -1.259 -10.492 1.00 0.00 C ATOM 0 H PHE A 13 0.662 4.161 -7.710 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.404 2.489 -6.551 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.997 3.112 -8.691 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.340 3.173 -9.258 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.139 0.352 -7.598 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.321 1.816 -11.162 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.418 -1.854 -8.645 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.597 -0.389 -12.209 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.645 -2.229 -10.952 1.00 0.00 H new ATOM 253 N VAL A 14 -0.149 0.427 -6.057 1.00 0.00 N ATOM 254 CA VAL A 14 0.544 -0.820 -5.757 1.00 0.00 C ATOM 255 C VAL A 14 -0.018 -1.973 -6.580 1.00 0.00 C ATOM 256 O VAL A 14 -1.215 -2.256 -6.534 1.00 0.00 O ATOM 257 CB VAL A 14 0.442 -1.173 -4.261 1.00 0.00 C ATOM 258 CG1 VAL A 14 1.251 -2.424 -3.951 1.00 0.00 C ATOM 259 CG2 VAL A 14 0.904 -0.004 -3.405 1.00 0.00 C ATOM 0 H VAL A 14 -0.969 0.604 -5.476 1.00 0.00 H new ATOM 0 HA VAL A 14 1.592 -0.670 -6.016 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.602 -1.377 -4.024 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.167 -2.658 -2.890 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.869 -3.259 -4.538 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.297 -2.252 -4.203 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.825 -0.271 -2.351 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.941 0.233 -3.643 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.277 0.865 -3.607 1.00 0.00 H new ATOM 269 N GLY A 15 0.854 -2.637 -7.332 1.00 0.00 N ATOM 270 CA GLY A 15 0.425 -3.753 -8.155 1.00 0.00 C ATOM 271 C GLY A 15 1.138 -5.043 -7.799 1.00 0.00 C ATOM 272 O GLY A 15 2.177 -5.365 -8.374 1.00 0.00 O ATOM 0 H GLY A 15 1.850 -2.422 -7.386 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.650 -3.892 -8.041 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.607 -3.518 -9.204 1.00 0.00 H new ATOM 276 N GLY A 16 0.579 -5.783 -6.847 1.00 0.00 N ATOM 277 CA GLY A 16 1.182 -7.035 -6.430 1.00 0.00 C ATOM 278 C GLY A 16 1.015 -7.294 -4.946 1.00 0.00 C ATOM 279 O GLY A 16 1.925 -7.803 -4.290 1.00 0.00 O ATOM 0 H GLY A 16 -0.281 -5.538 -6.357 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.734 -7.855 -6.991 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.244 -7.023 -6.676 1.00 0.00 H new ATOM 283 N LEU A 17 -0.150 -6.943 -4.414 1.00 0.00 N ATOM 284 CA LEU A 17 -0.434 -7.138 -2.996 1.00 0.00 C ATOM 285 C LEU A 17 -0.818 -8.587 -2.713 1.00 0.00 C ATOM 286 O LEU A 17 -0.995 -9.385 -3.634 1.00 0.00 O ATOM 287 CB LEU A 17 -1.559 -6.204 -2.547 1.00 0.00 C ATOM 288 CG LEU A 17 -1.185 -4.729 -2.394 1.00 0.00 C ATOM 289 CD1 LEU A 17 -2.433 -3.876 -2.234 1.00 0.00 C ATOM 290 CD2 LEU A 17 -0.249 -4.537 -1.209 1.00 0.00 C ATOM 0 H LEU A 17 -0.914 -6.522 -4.943 1.00 0.00 H new ATOM 0 HA LEU A 17 0.470 -6.903 -2.434 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.375 -6.279 -3.266 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.942 -6.562 -1.591 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.665 -4.409 -3.297 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.147 -2.830 -2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.067 -3.990 -3.113 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.981 -4.195 -1.347 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.007 -3.482 -1.115 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.743 -4.873 -0.297 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.660 -5.118 -1.365 1.00 0.00 H new ATOM 302 N ASP A 18 -0.948 -8.920 -1.434 1.00 0.00 N ATOM 303 CA ASP A 18 -1.314 -10.272 -1.029 1.00 0.00 C ATOM 304 C ASP A 18 -2.728 -10.304 -0.457 1.00 0.00 C ATOM 305 O ASP A 18 -3.162 -9.361 0.205 1.00 0.00 O ATOM 306 CB ASP A 18 -0.321 -10.805 0.005 1.00 0.00 C ATOM 307 CG ASP A 18 -0.396 -12.311 0.158 1.00 0.00 C ATOM 308 OD1 ASP A 18 -0.395 -13.013 -0.875 1.00 0.00 O ATOM 309 OD2 ASP A 18 -0.455 -12.788 1.311 1.00 0.00 O ATOM 0 H ASP A 18 -0.805 -8.272 -0.659 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.284 -10.909 -1.913 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.690 -10.523 -0.288 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.517 -10.335 0.969 1.00 0.00 H new ATOM 314 N TRP A 19 -3.442 -11.392 -0.718 1.00 0.00 N ATOM 315 CA TRP A 19 -4.808 -11.546 -0.231 1.00 0.00 C ATOM 316 C TRP A 19 -4.891 -11.241 1.261 1.00 0.00 C ATOM 317 O TRP A 19 -5.950 -10.874 1.771 1.00 0.00 O ATOM 318 CB TRP A 19 -5.312 -12.964 -0.502 1.00 0.00 C ATOM 319 CG TRP A 19 -4.380 -14.030 -0.011 1.00 0.00 C ATOM 320 CD1 TRP A 19 -3.237 -14.464 -0.621 1.00 0.00 C ATOM 321 CD2 TRP A 19 -4.512 -14.797 1.191 1.00 0.00 C ATOM 322 NE1 TRP A 19 -2.651 -15.455 0.130 1.00 0.00 N ATOM 323 CE2 TRP A 19 -3.413 -15.677 1.246 1.00 0.00 C ATOM 324 CE3 TRP A 19 -5.450 -14.825 2.226 1.00 0.00 C ATOM 325 CZ2 TRP A 19 -3.230 -16.574 2.295 1.00 0.00 C ATOM 326 CZ3 TRP A 19 -5.267 -15.716 3.266 1.00 0.00 C ATOM 327 CH2 TRP A 19 -4.164 -16.580 3.295 1.00 0.00 C ATOM 0 H TRP A 19 -3.098 -12.181 -1.265 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.439 -10.836 -0.765 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.284 -13.094 -0.026 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.463 -13.089 -1.574 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -2.851 -14.084 -1.555 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -1.788 -15.946 -0.106 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.303 -14.162 2.213 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -2.381 -17.241 2.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.987 -15.747 4.071 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -4.049 -17.264 4.123 1.00 0.00 H new ATOM 338 N SER A 20 -3.768 -11.393 1.955 1.00 0.00 N ATOM 339 CA SER A 20 -3.716 -11.137 3.390 1.00 0.00 C ATOM 340 C SER A 20 -3.397 -9.671 3.669 1.00 0.00 C ATOM 341 O SER A 20 -3.956 -9.064 4.582 1.00 0.00 O ATOM 342 CB SER A 20 -2.667 -12.034 4.052 1.00 0.00 C ATOM 343 OG SER A 20 -2.634 -11.830 5.454 1.00 0.00 O ATOM 0 H SER A 20 -2.882 -11.692 1.547 1.00 0.00 H new ATOM 0 HA SER A 20 -4.696 -11.364 3.810 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.891 -13.079 3.838 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.685 -11.825 3.628 1.00 0.00 H new ATOM 0 HG SER A 20 -1.957 -12.415 5.854 1.00 0.00 H new ATOM 349 N THR A 21 -2.492 -9.108 2.874 1.00 0.00 N ATOM 350 CA THR A 21 -2.096 -7.714 3.034 1.00 0.00 C ATOM 351 C THR A 21 -3.284 -6.848 3.436 1.00 0.00 C ATOM 352 O THR A 21 -4.401 -7.043 2.954 1.00 0.00 O ATOM 353 CB THR A 21 -1.481 -7.152 1.739 1.00 0.00 C ATOM 354 OG1 THR A 21 -0.354 -7.945 1.348 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.049 -5.706 1.928 1.00 0.00 C ATOM 0 H THR A 21 -2.020 -9.596 2.113 1.00 0.00 H new ATOM 0 HA THR A 21 -1.346 -7.688 3.825 1.00 0.00 H new ATOM 0 HB THR A 21 -2.239 -7.188 0.957 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.213 -7.429 0.738 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.618 -5.331 1.000 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.914 -5.100 2.197 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.305 -5.649 2.723 1.00 0.00 H new ATOM 363 N THR A 22 -3.038 -5.888 4.323 1.00 0.00 N ATOM 364 CA THR A 22 -4.088 -4.992 4.790 1.00 0.00 C ATOM 365 C THR A 22 -3.647 -3.535 4.702 1.00 0.00 C ATOM 366 O THR A 22 -2.453 -3.240 4.682 1.00 0.00 O ATOM 367 CB THR A 22 -4.491 -5.307 6.243 1.00 0.00 C ATOM 368 OG1 THR A 22 -3.324 -5.371 7.072 1.00 0.00 O ATOM 369 CG2 THR A 22 -5.247 -6.625 6.321 1.00 0.00 C ATOM 0 H THR A 22 -2.120 -5.712 4.732 1.00 0.00 H new ATOM 0 HA THR A 22 -4.949 -5.149 4.140 1.00 0.00 H new ATOM 0 HB THR A 22 -5.145 -4.510 6.597 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.589 -5.570 7.994 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.521 -6.826 7.357 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.149 -6.564 5.712 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.613 -7.431 5.950 1.00 0.00 H new ATOM 377 N GLN A 23 -4.619 -2.630 4.649 1.00 0.00 N ATOM 378 CA GLN A 23 -4.329 -1.204 4.563 1.00 0.00 C ATOM 379 C GLN A 23 -3.507 -0.741 5.761 1.00 0.00 C ATOM 380 O GLN A 23 -2.562 0.033 5.616 1.00 0.00 O ATOM 381 CB GLN A 23 -5.629 -0.402 4.480 1.00 0.00 C ATOM 382 CG GLN A 23 -6.184 -0.285 3.070 1.00 0.00 C ATOM 383 CD GLN A 23 -7.598 0.261 3.043 1.00 0.00 C ATOM 384 OE1 GLN A 23 -8.568 -0.491 3.147 1.00 0.00 O ATOM 385 NE2 GLN A 23 -7.723 1.575 2.901 1.00 0.00 N ATOM 0 H GLN A 23 -5.613 -2.859 4.664 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.746 -1.032 3.658 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.377 -0.872 5.118 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.455 0.598 4.877 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.536 0.365 2.481 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.168 -1.266 2.595 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.892 2.160 2.818 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.650 1.999 2.875 1.00 0.00 H new ATOM 394 N GLU A 24 -3.876 -1.221 6.945 1.00 0.00 N ATOM 395 CA GLU A 24 -3.173 -0.855 8.169 1.00 0.00 C ATOM 396 C GLU A 24 -1.669 -1.067 8.017 1.00 0.00 C ATOM 397 O GLU A 24 -0.888 -0.116 8.063 1.00 0.00 O ATOM 398 CB GLU A 24 -3.697 -1.675 9.350 1.00 0.00 C ATOM 399 CG GLU A 24 -4.890 -1.043 10.047 1.00 0.00 C ATOM 400 CD GLU A 24 -5.777 -2.067 10.729 1.00 0.00 C ATOM 401 OE1 GLU A 24 -6.667 -2.625 10.053 1.00 0.00 O ATOM 402 OE2 GLU A 24 -5.581 -2.310 11.938 1.00 0.00 O ATOM 0 H GLU A 24 -4.657 -1.863 7.082 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.357 0.202 8.360 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.977 -2.667 8.997 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.893 -1.809 10.074 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.536 -0.325 10.786 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.479 -0.486 9.318 1.00 0.00 H new ATOM 409 N THR A 25 -1.269 -2.322 7.836 1.00 0.00 N ATOM 410 CA THR A 25 0.139 -2.660 7.678 1.00 0.00 C ATOM 411 C THR A 25 0.735 -1.977 6.453 1.00 0.00 C ATOM 412 O THR A 25 1.869 -1.496 6.487 1.00 0.00 O ATOM 413 CB THR A 25 0.341 -4.182 7.553 1.00 0.00 C ATOM 414 OG1 THR A 25 -0.051 -4.830 8.768 1.00 0.00 O ATOM 415 CG2 THR A 25 1.793 -4.512 7.242 1.00 0.00 C ATOM 0 H THR A 25 -1.901 -3.121 7.795 1.00 0.00 H new ATOM 0 HA THR A 25 0.651 -2.305 8.573 1.00 0.00 H new ATOM 0 HB THR A 25 -0.280 -4.542 6.733 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.079 -5.797 8.679 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.911 -5.592 7.158 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.080 -4.042 6.301 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.431 -4.138 8.043 1.00 0.00 H new ATOM 423 N LEU A 26 -0.034 -1.938 5.371 1.00 0.00 N ATOM 424 CA LEU A 26 0.418 -1.312 4.133 1.00 0.00 C ATOM 425 C LEU A 26 0.873 0.122 4.382 1.00 0.00 C ATOM 426 O LEU A 26 1.922 0.545 3.895 1.00 0.00 O ATOM 427 CB LEU A 26 -0.702 -1.330 3.091 1.00 0.00 C ATOM 428 CG LEU A 26 -0.327 -0.832 1.694 1.00 0.00 C ATOM 429 CD1 LEU A 26 0.459 -1.895 0.942 1.00 0.00 C ATOM 430 CD2 LEU A 26 -1.574 -0.437 0.917 1.00 0.00 C ATOM 0 H LEU A 26 -0.974 -2.332 5.325 1.00 0.00 H new ATOM 0 HA LEU A 26 1.267 -1.882 3.756 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.073 -2.351 3.003 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.527 -0.722 3.463 1.00 0.00 H new ATOM 0 HG LEU A 26 0.305 0.050 1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.717 -1.523 -0.050 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.371 -2.129 1.491 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.147 -2.796 0.845 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.289 -0.085 -0.074 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.231 -1.301 0.820 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.097 0.359 1.448 1.00 0.00 H new ATOM 442 N ARG A 27 0.079 0.865 5.145 1.00 0.00 N ATOM 443 CA ARG A 27 0.400 2.252 5.461 1.00 0.00 C ATOM 444 C ARG A 27 1.843 2.379 5.941 1.00 0.00 C ATOM 445 O ARG A 27 2.682 2.975 5.266 1.00 0.00 O ATOM 446 CB ARG A 27 -0.554 2.789 6.529 1.00 0.00 C ATOM 447 CG ARG A 27 -1.972 3.004 6.026 1.00 0.00 C ATOM 448 CD ARG A 27 -2.984 2.910 7.157 1.00 0.00 C ATOM 449 NE ARG A 27 -3.224 4.206 7.786 1.00 0.00 N ATOM 450 CZ ARG A 27 -3.776 4.350 8.986 1.00 0.00 C ATOM 451 NH1 ARG A 27 -4.143 3.283 9.683 1.00 0.00 N ATOM 452 NH2 ARG A 27 -3.962 5.563 9.491 1.00 0.00 N ATOM 0 H ARG A 27 -0.792 0.530 5.556 1.00 0.00 H new ATOM 0 HA ARG A 27 0.284 2.842 4.552 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.577 2.093 7.367 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.165 3.734 6.910 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.046 3.982 5.550 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.206 2.260 5.264 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.924 2.515 6.771 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.626 2.204 7.906 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.953 5.047 7.276 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.002 2.349 9.298 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.567 3.396 10.604 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.681 6.386 8.958 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.386 5.672 10.412 1.00 0.00 H new ATOM 466 N SER A 28 2.123 1.817 7.113 1.00 0.00 N ATOM 467 CA SER A 28 3.463 1.872 7.686 1.00 0.00 C ATOM 468 C SER A 28 4.514 1.494 6.647 1.00 0.00 C ATOM 469 O SER A 28 5.456 2.247 6.399 1.00 0.00 O ATOM 470 CB SER A 28 3.563 0.936 8.892 1.00 0.00 C ATOM 471 OG SER A 28 3.143 1.587 10.079 1.00 0.00 O ATOM 0 H SER A 28 1.440 1.319 7.684 1.00 0.00 H new ATOM 0 HA SER A 28 3.651 2.895 8.012 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.949 0.052 8.722 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.591 0.593 9.006 1.00 0.00 H new ATOM 0 HG SER A 28 3.215 0.967 10.835 1.00 0.00 H new ATOM 477 N TYR A 29 4.346 0.323 6.043 1.00 0.00 N ATOM 478 CA TYR A 29 5.281 -0.157 5.032 1.00 0.00 C ATOM 479 C TYR A 29 5.733 0.982 4.123 1.00 0.00 C ATOM 480 O TYR A 29 6.929 1.191 3.918 1.00 0.00 O ATOM 481 CB TYR A 29 4.637 -1.265 4.197 1.00 0.00 C ATOM 482 CG TYR A 29 5.580 -1.896 3.198 1.00 0.00 C ATOM 483 CD1 TYR A 29 6.555 -2.797 3.606 1.00 0.00 C ATOM 484 CD2 TYR A 29 5.496 -1.591 1.845 1.00 0.00 C ATOM 485 CE1 TYR A 29 7.420 -3.376 2.697 1.00 0.00 C ATOM 486 CE2 TYR A 29 6.355 -2.166 0.928 1.00 0.00 C ATOM 487 CZ TYR A 29 7.315 -3.057 1.359 1.00 0.00 C ATOM 488 OH TYR A 29 8.174 -3.632 0.450 1.00 0.00 O ATOM 0 H TYR A 29 3.571 -0.312 6.236 1.00 0.00 H new ATOM 0 HA TYR A 29 6.156 -0.558 5.544 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.258 -2.038 4.865 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.779 -0.855 3.665 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.639 -3.050 4.653 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.746 -0.892 1.504 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.173 -4.074 3.032 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.275 -1.919 -0.120 1.00 0.00 H new ATOM 0 HH TYR A 29 8.622 -4.399 0.863 1.00 0.00 H new ATOM 498 N PHE A 30 4.767 1.717 3.581 1.00 0.00 N ATOM 499 CA PHE A 30 5.064 2.836 2.694 1.00 0.00 C ATOM 500 C PHE A 30 5.340 4.106 3.494 1.00 0.00 C ATOM 501 O PHE A 30 5.900 5.071 2.973 1.00 0.00 O ATOM 502 CB PHE A 30 3.901 3.071 1.728 1.00 0.00 C ATOM 503 CG PHE A 30 3.931 2.172 0.525 1.00 0.00 C ATOM 504 CD1 PHE A 30 4.902 2.328 -0.450 1.00 0.00 C ATOM 505 CD2 PHE A 30 2.986 1.170 0.369 1.00 0.00 C ATOM 506 CE1 PHE A 30 4.933 1.502 -1.558 1.00 0.00 C ATOM 507 CE2 PHE A 30 3.011 0.341 -0.736 1.00 0.00 C ATOM 508 CZ PHE A 30 3.985 0.508 -1.701 1.00 0.00 C ATOM 0 H PHE A 30 3.772 1.558 3.741 1.00 0.00 H new ATOM 0 HA PHE A 30 5.958 2.587 2.122 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.961 2.922 2.260 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.918 4.109 1.397 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.645 3.105 -0.343 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.221 1.036 1.120 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.697 1.634 -2.310 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.270 -0.437 -0.845 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.005 -0.138 -2.566 1.00 0.00 H new ATOM 518 N SER A 31 4.942 4.098 4.762 1.00 0.00 N ATOM 519 CA SER A 31 5.142 5.250 5.633 1.00 0.00 C ATOM 520 C SER A 31 6.629 5.509 5.859 1.00 0.00 C ATOM 521 O SER A 31 7.085 6.651 5.802 1.00 0.00 O ATOM 522 CB SER A 31 4.443 5.028 6.976 1.00 0.00 C ATOM 523 OG SER A 31 4.239 6.256 7.653 1.00 0.00 O ATOM 0 H SER A 31 4.479 3.307 5.209 1.00 0.00 H new ATOM 0 HA SER A 31 4.708 6.123 5.145 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.485 4.535 6.814 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.043 4.362 7.596 1.00 0.00 H new ATOM 0 HG SER A 31 3.789 6.088 8.507 1.00 0.00 H new ATOM 529 N GLN A 32 7.377 4.441 6.114 1.00 0.00 N ATOM 530 CA GLN A 32 8.812 4.553 6.349 1.00 0.00 C ATOM 531 C GLN A 32 9.479 5.383 5.257 1.00 0.00 C ATOM 532 O GLN A 32 10.512 6.014 5.485 1.00 0.00 O ATOM 533 CB GLN A 32 9.450 3.164 6.411 1.00 0.00 C ATOM 534 CG GLN A 32 8.834 2.168 5.443 1.00 0.00 C ATOM 535 CD GLN A 32 9.805 1.080 5.027 1.00 0.00 C ATOM 536 OE1 GLN A 32 10.919 1.363 4.586 1.00 0.00 O ATOM 537 NE2 GLN A 32 9.387 -0.172 5.167 1.00 0.00 N ATOM 0 H GLN A 32 7.014 3.489 6.163 1.00 0.00 H new ATOM 0 HA GLN A 32 8.960 5.056 7.304 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.515 3.253 6.199 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.358 2.776 7.426 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.959 1.711 5.906 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.486 2.697 4.556 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.455 -0.360 5.537 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.998 -0.946 4.905 1.00 0.00 H new ATOM 546 N TYR A 33 8.883 5.378 4.070 1.00 0.00 N ATOM 547 CA TYR A 33 9.421 6.128 2.941 1.00 0.00 C ATOM 548 C TYR A 33 8.827 7.533 2.888 1.00 0.00 C ATOM 549 O TYR A 33 9.550 8.521 2.771 1.00 0.00 O ATOM 550 CB TYR A 33 9.137 5.392 1.631 1.00 0.00 C ATOM 551 CG TYR A 33 9.746 4.010 1.568 1.00 0.00 C ATOM 552 CD1 TYR A 33 9.079 2.911 2.094 1.00 0.00 C ATOM 553 CD2 TYR A 33 10.990 3.803 0.984 1.00 0.00 C ATOM 554 CE1 TYR A 33 9.632 1.646 2.040 1.00 0.00 C ATOM 555 CE2 TYR A 33 11.550 2.542 0.925 1.00 0.00 C ATOM 556 CZ TYR A 33 10.867 1.467 1.454 1.00 0.00 C ATOM 557 OH TYR A 33 11.422 0.209 1.398 1.00 0.00 O ATOM 0 H TYR A 33 8.027 4.863 3.864 1.00 0.00 H new ATOM 0 HA TYR A 33 10.499 6.214 3.075 1.00 0.00 H new ATOM 0 HB2 TYR A 33 8.058 5.311 1.496 1.00 0.00 H new ATOM 0 HB3 TYR A 33 9.518 5.986 0.800 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.111 3.048 2.553 1.00 0.00 H new ATOM 0 HD2 TYR A 33 11.528 4.643 0.569 1.00 0.00 H new ATOM 0 HE1 TYR A 33 9.100 0.802 2.454 1.00 0.00 H new ATOM 0 HE2 TYR A 33 12.518 2.398 0.467 1.00 0.00 H new ATOM 0 HH TYR A 33 12.294 0.256 0.953 1.00 0.00 H new ATOM 567 N GLY A 34 7.503 7.612 2.975 1.00 0.00 N ATOM 568 CA GLY A 34 6.832 8.898 2.935 1.00 0.00 C ATOM 569 C GLY A 34 5.603 8.939 3.821 1.00 0.00 C ATOM 570 O GLY A 34 4.890 7.944 3.949 1.00 0.00 O ATOM 0 H GLY A 34 6.883 6.808 3.073 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.527 9.677 3.248 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.543 9.122 1.908 1.00 0.00 H new ATOM 574 N GLU A 35 5.355 10.092 4.434 1.00 0.00 N ATOM 575 CA GLU A 35 4.204 10.256 5.314 1.00 0.00 C ATOM 576 C GLU A 35 2.913 9.863 4.601 1.00 0.00 C ATOM 577 O GLU A 35 2.367 10.633 3.812 1.00 0.00 O ATOM 578 CB GLU A 35 4.109 11.704 5.802 1.00 0.00 C ATOM 579 CG GLU A 35 2.740 12.073 6.349 1.00 0.00 C ATOM 580 CD GLU A 35 2.811 13.133 7.431 1.00 0.00 C ATOM 581 OE1 GLU A 35 3.514 14.145 7.226 1.00 0.00 O ATOM 582 OE2 GLU A 35 2.164 12.951 8.483 1.00 0.00 O ATOM 0 H GLU A 35 5.935 10.925 4.338 1.00 0.00 H new ATOM 0 HA GLU A 35 4.339 9.598 6.173 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.857 11.867 6.578 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.354 12.373 4.977 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.112 12.433 5.534 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.261 11.180 6.751 1.00 0.00 H new ATOM 589 N VAL A 36 2.431 8.657 4.886 1.00 0.00 N ATOM 590 CA VAL A 36 1.205 8.160 4.273 1.00 0.00 C ATOM 591 C VAL A 36 0.007 9.017 4.667 1.00 0.00 C ATOM 592 O VAL A 36 -0.308 9.157 5.849 1.00 0.00 O ATOM 593 CB VAL A 36 0.930 6.698 4.674 1.00 0.00 C ATOM 594 CG1 VAL A 36 -0.423 6.245 4.146 1.00 0.00 C ATOM 595 CG2 VAL A 36 2.040 5.790 4.167 1.00 0.00 C ATOM 0 H VAL A 36 2.871 8.007 5.537 1.00 0.00 H new ATOM 0 HA VAL A 36 1.347 8.213 3.194 1.00 0.00 H new ATOM 0 HB VAL A 36 0.908 6.635 5.762 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.600 5.210 4.439 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.206 6.879 4.561 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.433 6.321 3.059 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.830 4.761 4.459 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.095 5.855 3.080 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.991 6.103 4.598 1.00 0.00 H new ATOM 605 N VAL A 37 -0.658 9.589 3.669 1.00 0.00 N ATOM 606 CA VAL A 37 -1.823 10.432 3.910 1.00 0.00 C ATOM 607 C VAL A 37 -3.112 9.623 3.830 1.00 0.00 C ATOM 608 O VAL A 37 -4.085 9.916 4.525 1.00 0.00 O ATOM 609 CB VAL A 37 -1.894 11.594 2.901 1.00 0.00 C ATOM 610 CG1 VAL A 37 -2.772 12.714 3.437 1.00 0.00 C ATOM 611 CG2 VAL A 37 -0.498 12.106 2.580 1.00 0.00 C ATOM 0 H VAL A 37 -0.410 9.484 2.685 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.716 10.840 4.915 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.342 11.225 1.978 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.810 13.526 2.711 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -3.779 12.335 3.611 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -2.357 13.085 4.374 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.567 12.927 1.866 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.021 12.459 3.494 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.095 11.299 2.150 1.00 0.00 H new ATOM 621 N ASP A 38 -3.113 8.605 2.977 1.00 0.00 N ATOM 622 CA ASP A 38 -4.283 7.751 2.806 1.00 0.00 C ATOM 623 C ASP A 38 -3.958 6.555 1.918 1.00 0.00 C ATOM 624 O ASP A 38 -3.604 6.714 0.749 1.00 0.00 O ATOM 625 CB ASP A 38 -5.440 8.550 2.203 1.00 0.00 C ATOM 626 CG ASP A 38 -6.794 8.032 2.645 1.00 0.00 C ATOM 627 OD1 ASP A 38 -7.036 7.977 3.869 1.00 0.00 O ATOM 628 OD2 ASP A 38 -7.611 7.681 1.768 1.00 0.00 O ATOM 0 H ASP A 38 -2.317 8.351 2.393 1.00 0.00 H new ATOM 0 HA ASP A 38 -4.579 7.382 3.788 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.343 9.597 2.491 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.377 8.511 1.116 1.00 0.00 H new ATOM 633 N CYS A 39 -4.078 5.357 2.480 1.00 0.00 N ATOM 634 CA CYS A 39 -3.795 4.133 1.740 1.00 0.00 C ATOM 635 C CYS A 39 -5.086 3.417 1.357 1.00 0.00 C ATOM 636 O CYS A 39 -6.098 3.528 2.050 1.00 0.00 O ATOM 637 CB CYS A 39 -2.909 3.203 2.571 1.00 0.00 C ATOM 638 SG CYS A 39 -1.146 3.330 2.192 1.00 0.00 S ATOM 0 H CYS A 39 -4.369 5.208 3.446 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.267 4.405 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.059 3.424 3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.231 2.174 2.412 1.00 0.00 H new ATOM 0 HG CYS A 39 -0.535 2.260 2.605 1.00 0.00 H new ATOM 644 N VAL A 40 -5.045 2.685 0.249 1.00 0.00 N ATOM 645 CA VAL A 40 -6.212 1.951 -0.227 1.00 0.00 C ATOM 646 C VAL A 40 -5.827 0.556 -0.705 1.00 0.00 C ATOM 647 O VAL A 40 -4.751 0.358 -1.270 1.00 0.00 O ATOM 648 CB VAL A 40 -6.916 2.700 -1.374 1.00 0.00 C ATOM 649 CG1 VAL A 40 -8.241 2.034 -1.713 1.00 0.00 C ATOM 650 CG2 VAL A 40 -7.123 4.162 -1.009 1.00 0.00 C ATOM 0 H VAL A 40 -4.216 2.584 -0.337 1.00 0.00 H new ATOM 0 HA VAL A 40 -6.898 1.866 0.616 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.278 2.657 -2.257 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.724 2.577 -2.525 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -8.062 1.004 -2.021 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -8.888 2.043 -0.836 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.622 4.675 -1.831 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.739 4.229 -0.112 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.157 4.631 -0.822 1.00 0.00 H new ATOM 660 N ILE A 41 -6.713 -0.407 -0.476 1.00 0.00 N ATOM 661 CA ILE A 41 -6.466 -1.784 -0.886 1.00 0.00 C ATOM 662 C ILE A 41 -7.705 -2.397 -1.530 1.00 0.00 C ATOM 663 O ILE A 41 -8.666 -2.744 -0.844 1.00 0.00 O ATOM 664 CB ILE A 41 -6.037 -2.658 0.308 1.00 0.00 C ATOM 665 CG1 ILE A 41 -4.648 -2.243 0.798 1.00 0.00 C ATOM 666 CG2 ILE A 41 -6.050 -4.129 -0.081 1.00 0.00 C ATOM 667 CD1 ILE A 41 -4.056 -3.195 1.814 1.00 0.00 C ATOM 0 H ILE A 41 -7.608 -0.259 -0.009 1.00 0.00 H new ATOM 0 HA ILE A 41 -5.657 -1.756 -1.615 1.00 0.00 H new ATOM 0 HB ILE A 41 -6.748 -2.511 1.121 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.976 -2.173 -0.057 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.709 -1.247 1.237 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -5.745 -4.734 0.773 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -7.056 -4.415 -0.387 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -5.359 -4.293 -0.908 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.071 -2.838 2.116 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.707 -3.247 2.687 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.962 -4.187 1.372 1.00 0.00 H new ATOM 679 N MET A 42 -7.675 -2.527 -2.852 1.00 0.00 N ATOM 680 CA MET A 42 -8.795 -3.101 -3.589 1.00 0.00 C ATOM 681 C MET A 42 -9.135 -4.492 -3.064 1.00 0.00 C ATOM 682 O MET A 42 -8.246 -5.301 -2.796 1.00 0.00 O ATOM 683 CB MET A 42 -8.468 -3.173 -5.081 1.00 0.00 C ATOM 684 CG MET A 42 -8.006 -1.848 -5.666 1.00 0.00 C ATOM 685 SD MET A 42 -9.372 -0.853 -6.296 1.00 0.00 S ATOM 686 CE MET A 42 -9.783 0.115 -4.846 1.00 0.00 C ATOM 0 H MET A 42 -6.888 -2.243 -3.435 1.00 0.00 H new ATOM 0 HA MET A 42 -9.661 -2.455 -3.445 1.00 0.00 H new ATOM 0 HB2 MET A 42 -7.691 -3.921 -5.239 1.00 0.00 H new ATOM 0 HB3 MET A 42 -9.351 -3.512 -5.622 1.00 0.00 H new ATOM 0 HG2 MET A 42 -7.473 -1.284 -4.901 1.00 0.00 H new ATOM 0 HG3 MET A 42 -7.298 -2.038 -6.473 1.00 0.00 H new ATOM 0 HE1 MET A 42 -10.843 0.001 -4.621 1.00 0.00 H new ATOM 0 HE2 MET A 42 -9.193 -0.232 -3.998 1.00 0.00 H new ATOM 0 HE3 MET A 42 -9.563 1.166 -5.036 1.00 0.00 H new ATOM 696 N LYS A 43 -10.428 -4.765 -2.918 1.00 0.00 N ATOM 697 CA LYS A 43 -10.886 -6.059 -2.426 1.00 0.00 C ATOM 698 C LYS A 43 -12.039 -6.586 -3.274 1.00 0.00 C ATOM 699 O LYS A 43 -12.850 -5.813 -3.786 1.00 0.00 O ATOM 700 CB LYS A 43 -11.325 -5.945 -0.964 1.00 0.00 C ATOM 701 CG LYS A 43 -10.194 -6.150 0.028 1.00 0.00 C ATOM 702 CD LYS A 43 -10.523 -5.544 1.382 1.00 0.00 C ATOM 703 CE LYS A 43 -9.319 -5.569 2.312 1.00 0.00 C ATOM 704 NZ LYS A 43 -9.708 -5.332 3.729 1.00 0.00 N ATOM 0 H LYS A 43 -11.177 -4.107 -3.134 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.056 -6.761 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -11.766 -4.962 -0.801 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -12.106 -6.680 -0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -9.999 -7.216 0.143 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -9.281 -5.699 -0.361 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -10.860 -4.516 1.249 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.347 -6.094 1.837 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.817 -6.533 2.230 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.603 -4.809 2.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -8.860 -5.357 4.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.165 -4.401 3.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -10.371 -6.072 4.035 1.00 0.00 H new ATOM 718 N ASP A 44 -12.106 -7.905 -3.419 1.00 0.00 N ATOM 719 CA ASP A 44 -13.162 -8.535 -4.203 1.00 0.00 C ATOM 720 C ASP A 44 -14.518 -7.911 -3.890 1.00 0.00 C ATOM 721 O ASP A 44 -14.657 -7.149 -2.933 1.00 0.00 O ATOM 722 CB ASP A 44 -13.202 -10.039 -3.927 1.00 0.00 C ATOM 723 CG ASP A 44 -14.230 -10.757 -4.781 1.00 0.00 C ATOM 724 OD1 ASP A 44 -14.329 -10.437 -5.983 1.00 0.00 O ATOM 725 OD2 ASP A 44 -14.935 -11.638 -4.245 1.00 0.00 O ATOM 0 H ASP A 44 -11.442 -8.558 -3.004 1.00 0.00 H new ATOM 0 HA ASP A 44 -12.944 -8.373 -5.258 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -12.217 -10.466 -4.114 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -13.428 -10.206 -2.874 1.00 0.00 H new ATOM 730 N LYS A 45 -15.516 -8.239 -4.703 1.00 0.00 N ATOM 731 CA LYS A 45 -16.863 -7.712 -4.514 1.00 0.00 C ATOM 732 C LYS A 45 -17.631 -8.538 -3.488 1.00 0.00 C ATOM 733 O LYS A 45 -18.372 -7.996 -2.667 1.00 0.00 O ATOM 734 CB LYS A 45 -17.619 -7.700 -5.844 1.00 0.00 C ATOM 735 CG LYS A 45 -17.597 -9.034 -6.569 1.00 0.00 C ATOM 736 CD LYS A 45 -18.434 -8.994 -7.837 1.00 0.00 C ATOM 737 CE LYS A 45 -18.145 -10.188 -8.734 1.00 0.00 C ATOM 738 NZ LYS A 45 -19.072 -10.245 -9.898 1.00 0.00 N ATOM 0 H LYS A 45 -15.418 -8.868 -5.500 1.00 0.00 H new ATOM 0 HA LYS A 45 -16.778 -6.691 -4.142 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -18.654 -7.413 -5.661 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -17.186 -6.937 -6.491 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -16.569 -9.296 -6.819 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -17.974 -9.815 -5.908 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -19.492 -8.982 -7.575 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -18.229 -8.071 -8.380 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -17.117 -10.133 -9.091 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -18.233 -11.107 -8.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -18.842 -11.073 -10.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -20.052 -10.323 -9.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -18.970 -9.379 -10.466 1.00 0.00 H new ATOM 752 N THR A 46 -17.450 -9.854 -3.538 1.00 0.00 N ATOM 753 CA THR A 46 -18.126 -10.755 -2.613 1.00 0.00 C ATOM 754 C THR A 46 -17.214 -11.139 -1.454 1.00 0.00 C ATOM 755 O THR A 46 -17.484 -10.804 -0.300 1.00 0.00 O ATOM 756 CB THR A 46 -18.602 -12.037 -3.324 1.00 0.00 C ATOM 757 OG1 THR A 46 -19.587 -11.713 -4.311 1.00 0.00 O ATOM 758 CG2 THR A 46 -19.184 -13.025 -2.324 1.00 0.00 C ATOM 0 H THR A 46 -16.840 -10.320 -4.210 1.00 0.00 H new ATOM 0 HA THR A 46 -18.993 -10.219 -2.227 1.00 0.00 H new ATOM 0 HB THR A 46 -17.742 -12.499 -3.809 1.00 0.00 H new ATOM 0 HG1 THR A 46 -19.883 -12.533 -4.759 1.00 0.00 H new ATOM 0 HG21 THR A 46 -19.513 -13.922 -2.848 1.00 0.00 H new ATOM 0 HG22 THR A 46 -18.423 -13.292 -1.591 1.00 0.00 H new ATOM 0 HG23 THR A 46 -20.034 -12.570 -1.815 1.00 0.00 H new ATOM 766 N THR A 47 -16.131 -11.844 -1.767 1.00 0.00 N ATOM 767 CA THR A 47 -15.179 -12.274 -0.751 1.00 0.00 C ATOM 768 C THR A 47 -14.523 -11.077 -0.071 1.00 0.00 C ATOM 769 O THR A 47 -13.968 -11.199 1.020 1.00 0.00 O ATOM 770 CB THR A 47 -14.082 -13.172 -1.354 1.00 0.00 C ATOM 771 OG1 THR A 47 -14.676 -14.203 -2.151 1.00 0.00 O ATOM 772 CG2 THR A 47 -13.232 -13.798 -0.258 1.00 0.00 C ATOM 0 H THR A 47 -15.892 -12.129 -2.717 1.00 0.00 H new ATOM 0 HA THR A 47 -15.741 -12.845 -0.012 1.00 0.00 H new ATOM 0 HB THR A 47 -13.440 -12.553 -1.981 1.00 0.00 H new ATOM 0 HG1 THR A 47 -13.972 -14.768 -2.532 1.00 0.00 H new ATOM 0 HG21 THR A 47 -12.464 -14.428 -0.708 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.758 -13.011 0.329 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.864 -14.404 0.391 1.00 0.00 H new ATOM 780 N ASN A 48 -14.591 -9.921 -0.723 1.00 0.00 N ATOM 781 CA ASN A 48 -14.004 -8.702 -0.180 1.00 0.00 C ATOM 782 C ASN A 48 -12.600 -8.966 0.357 1.00 0.00 C ATOM 783 O ASN A 48 -12.283 -8.613 1.492 1.00 0.00 O ATOM 784 CB ASN A 48 -14.889 -8.135 0.932 1.00 0.00 C ATOM 785 CG ASN A 48 -14.777 -6.628 1.049 1.00 0.00 C ATOM 786 OD1 ASN A 48 -14.421 -5.944 0.089 1.00 0.00 O ATOM 787 ND2 ASN A 48 -15.082 -6.102 2.229 1.00 0.00 N ATOM 0 H ASN A 48 -15.047 -9.803 -1.628 1.00 0.00 H new ATOM 0 HA ASN A 48 -13.934 -7.972 -0.987 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -15.927 -8.405 0.740 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -14.611 -8.592 1.882 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -15.026 -5.093 2.367 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -15.372 -6.707 2.997 1.00 0.00 H new ATOM 794 N GLN A 49 -11.765 -9.589 -0.468 1.00 0.00 N ATOM 795 CA GLN A 49 -10.395 -9.901 -0.076 1.00 0.00 C ATOM 796 C GLN A 49 -9.394 -9.182 -0.975 1.00 0.00 C ATOM 797 O GLN A 49 -9.587 -9.093 -2.187 1.00 0.00 O ATOM 798 CB GLN A 49 -10.157 -11.411 -0.133 1.00 0.00 C ATOM 799 CG GLN A 49 -10.611 -12.146 1.118 1.00 0.00 C ATOM 800 CD GLN A 49 -9.815 -13.410 1.374 1.00 0.00 C ATOM 801 OE1 GLN A 49 -10.491 -14.553 1.339 1.00 0.00 O flip ATOM 802 NE2 GLN A 49 -8.606 -13.361 1.600 1.00 0.00 N flip ATOM 0 H GLN A 49 -12.012 -9.888 -1.411 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.249 -9.556 0.948 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.682 -11.821 -0.996 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.094 -11.597 -0.288 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -10.519 -11.483 1.978 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -11.667 -12.399 1.023 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -8.127 -12.461 1.617 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -8.084 -14.221 1.770 1.00 0.00 H new ATOM 811 N SER A 50 -8.325 -8.672 -0.372 1.00 0.00 N ATOM 812 CA SER A 50 -7.296 -7.957 -1.117 1.00 0.00 C ATOM 813 C SER A 50 -6.984 -8.668 -2.431 1.00 0.00 C ATOM 814 O SER A 50 -6.193 -9.611 -2.466 1.00 0.00 O ATOM 815 CB SER A 50 -6.023 -7.831 -0.278 1.00 0.00 C ATOM 816 OG SER A 50 -6.282 -7.158 0.942 1.00 0.00 O ATOM 0 H SER A 50 -8.149 -8.741 0.630 1.00 0.00 H new ATOM 0 HA SER A 50 -7.673 -6.960 -1.344 1.00 0.00 H new ATOM 0 HB2 SER A 50 -5.620 -8.822 -0.072 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.264 -7.289 -0.842 1.00 0.00 H new ATOM 0 HG SER A 50 -5.493 -7.215 1.521 1.00 0.00 H new ATOM 822 N ARG A 51 -7.612 -8.209 -3.508 1.00 0.00 N ATOM 823 CA ARG A 51 -7.403 -8.801 -4.824 1.00 0.00 C ATOM 824 C ARG A 51 -5.914 -8.943 -5.126 1.00 0.00 C ATOM 825 O ARG A 51 -5.486 -9.919 -5.742 1.00 0.00 O ATOM 826 CB ARG A 51 -8.074 -7.948 -5.903 1.00 0.00 C ATOM 827 CG ARG A 51 -9.566 -7.755 -5.686 1.00 0.00 C ATOM 828 CD ARG A 51 -10.251 -7.248 -6.945 1.00 0.00 C ATOM 829 NE ARG A 51 -10.260 -5.789 -7.013 1.00 0.00 N ATOM 830 CZ ARG A 51 -10.878 -5.101 -7.967 1.00 0.00 C ATOM 831 NH1 ARG A 51 -11.533 -5.737 -8.928 1.00 0.00 N ATOM 832 NH2 ARG A 51 -10.841 -3.775 -7.961 1.00 0.00 N ATOM 0 H ARG A 51 -8.270 -7.429 -3.496 1.00 0.00 H new ATOM 0 HA ARG A 51 -7.853 -9.794 -4.824 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -7.591 -6.972 -5.935 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -7.914 -8.415 -6.875 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -10.016 -8.700 -5.381 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -9.728 -7.048 -4.872 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -9.742 -7.649 -7.821 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -11.276 -7.619 -6.975 1.00 0.00 H new ATOM 0 HE ARG A 51 -9.765 -5.270 -6.288 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -11.563 -6.757 -8.936 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -12.007 -5.207 -9.659 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -10.338 -3.282 -7.223 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -11.316 -3.248 -8.694 1.00 0.00 H new ATOM 846 N GLY A 52 -5.130 -7.962 -4.689 1.00 0.00 N ATOM 847 CA GLY A 52 -3.698 -7.997 -4.923 1.00 0.00 C ATOM 848 C GLY A 52 -3.169 -6.688 -5.474 1.00 0.00 C ATOM 849 O GLY A 52 -2.184 -6.670 -6.212 1.00 0.00 O ATOM 0 H GLY A 52 -5.461 -7.144 -4.177 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -3.186 -8.228 -3.989 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.466 -8.802 -5.621 1.00 0.00 H new ATOM 853 N PHE A 53 -3.825 -5.589 -5.117 1.00 0.00 N ATOM 854 CA PHE A 53 -3.416 -4.269 -5.583 1.00 0.00 C ATOM 855 C PHE A 53 -4.227 -3.174 -4.896 1.00 0.00 C ATOM 856 O PHE A 53 -5.326 -3.419 -4.399 1.00 0.00 O ATOM 857 CB PHE A 53 -3.583 -4.166 -7.100 1.00 0.00 C ATOM 858 CG PHE A 53 -4.993 -4.394 -7.565 1.00 0.00 C ATOM 859 CD1 PHE A 53 -5.495 -5.679 -7.696 1.00 0.00 C ATOM 860 CD2 PHE A 53 -5.818 -3.323 -7.870 1.00 0.00 C ATOM 861 CE1 PHE A 53 -6.792 -5.891 -8.124 1.00 0.00 C ATOM 862 CE2 PHE A 53 -7.116 -3.529 -8.299 1.00 0.00 C ATOM 863 CZ PHE A 53 -7.603 -4.815 -8.425 1.00 0.00 C ATOM 0 H PHE A 53 -4.642 -5.586 -4.506 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.365 -4.132 -5.330 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.256 -3.179 -7.427 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.929 -4.894 -7.580 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.866 -6.525 -7.461 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -5.442 -2.315 -7.771 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.171 -6.898 -8.223 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.748 -2.686 -8.535 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.617 -4.979 -8.759 1.00 0.00 H new ATOM 873 N GLY A 54 -3.676 -1.965 -4.871 1.00 0.00 N ATOM 874 CA GLY A 54 -4.360 -0.850 -4.242 1.00 0.00 C ATOM 875 C GLY A 54 -3.727 0.485 -4.581 1.00 0.00 C ATOM 876 O GLY A 54 -3.336 0.722 -5.724 1.00 0.00 O ATOM 0 H GLY A 54 -2.768 -1.737 -5.275 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.404 -0.844 -4.557 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.354 -0.987 -3.161 1.00 0.00 H new ATOM 880 N PHE A 55 -3.628 1.360 -3.586 1.00 0.00 N ATOM 881 CA PHE A 55 -3.041 2.680 -3.786 1.00 0.00 C ATOM 882 C PHE A 55 -2.529 3.253 -2.467 1.00 0.00 C ATOM 883 O PHE A 55 -2.802 2.713 -1.395 1.00 0.00 O ATOM 884 CB PHE A 55 -4.068 3.631 -4.403 1.00 0.00 C ATOM 885 CG PHE A 55 -4.605 3.158 -5.724 1.00 0.00 C ATOM 886 CD1 PHE A 55 -5.532 2.129 -5.781 1.00 0.00 C ATOM 887 CD2 PHE A 55 -4.184 3.743 -6.907 1.00 0.00 C ATOM 888 CE1 PHE A 55 -6.027 1.691 -6.995 1.00 0.00 C ATOM 889 CE2 PHE A 55 -4.676 3.309 -8.124 1.00 0.00 C ATOM 890 CZ PHE A 55 -5.599 2.283 -8.168 1.00 0.00 C ATOM 0 H PHE A 55 -3.946 1.179 -2.634 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.198 2.575 -4.469 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.897 3.758 -3.707 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -3.610 4.611 -4.536 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -5.871 1.664 -4.867 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.463 4.547 -6.878 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -6.747 0.887 -7.027 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -4.339 3.772 -9.039 1.00 0.00 H new ATOM 0 HZ PHE A 55 -5.986 1.944 -9.118 1.00 0.00 H new ATOM 900 N VAL A 56 -1.784 4.350 -2.555 1.00 0.00 N ATOM 901 CA VAL A 56 -1.234 4.998 -1.369 1.00 0.00 C ATOM 902 C VAL A 56 -1.021 6.488 -1.607 1.00 0.00 C ATOM 903 O VAL A 56 -0.550 6.898 -2.668 1.00 0.00 O ATOM 904 CB VAL A 56 0.103 4.359 -0.951 1.00 0.00 C ATOM 905 CG1 VAL A 56 0.576 4.931 0.377 1.00 0.00 C ATOM 906 CG2 VAL A 56 -0.032 2.846 -0.870 1.00 0.00 C ATOM 0 H VAL A 56 -1.547 4.809 -3.435 1.00 0.00 H new ATOM 0 HA VAL A 56 -1.960 4.862 -0.567 1.00 0.00 H new ATOM 0 HB VAL A 56 0.851 4.595 -1.708 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.522 4.468 0.656 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.714 6.008 0.281 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -0.169 4.728 1.147 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.922 2.411 -0.573 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.793 2.588 -0.134 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.322 2.454 -1.845 1.00 0.00 H new ATOM 916 N LYS A 57 -1.369 7.296 -0.611 1.00 0.00 N ATOM 917 CA LYS A 57 -1.214 8.743 -0.709 1.00 0.00 C ATOM 918 C LYS A 57 0.032 9.208 0.038 1.00 0.00 C ATOM 919 O LYS A 57 0.394 8.647 1.071 1.00 0.00 O ATOM 920 CB LYS A 57 -2.451 9.448 -0.147 1.00 0.00 C ATOM 921 CG LYS A 57 -2.680 10.831 -0.731 1.00 0.00 C ATOM 922 CD LYS A 57 -4.001 11.421 -0.265 1.00 0.00 C ATOM 923 CE LYS A 57 -4.249 12.789 -0.883 1.00 0.00 C ATOM 924 NZ LYS A 57 -4.841 12.683 -2.245 1.00 0.00 N ATOM 0 H LYS A 57 -1.760 6.973 0.274 1.00 0.00 H new ATOM 0 HA LYS A 57 -1.103 9.001 -1.762 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.329 8.832 -0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -2.351 9.532 0.935 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.863 11.490 -0.439 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.670 10.774 -1.819 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -4.816 10.747 -0.531 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.000 11.506 0.822 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.917 13.362 -0.240 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.309 13.339 -0.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.995 13.636 -2.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.192 12.158 -2.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.750 12.181 -2.190 1.00 0.00 H new ATOM 938 N PHE A 58 0.683 10.238 -0.492 1.00 0.00 N ATOM 939 CA PHE A 58 1.888 10.780 0.124 1.00 0.00 C ATOM 940 C PHE A 58 1.779 12.292 0.298 1.00 0.00 C ATOM 941 O PHE A 58 1.562 13.025 -0.667 1.00 0.00 O ATOM 942 CB PHE A 58 3.117 10.440 -0.722 1.00 0.00 C ATOM 943 CG PHE A 58 3.645 9.054 -0.484 1.00 0.00 C ATOM 944 CD1 PHE A 58 4.423 8.777 0.628 1.00 0.00 C ATOM 945 CD2 PHE A 58 3.362 8.029 -1.372 1.00 0.00 C ATOM 946 CE1 PHE A 58 4.911 7.503 0.849 1.00 0.00 C ATOM 947 CE2 PHE A 58 3.847 6.752 -1.155 1.00 0.00 C ATOM 948 CZ PHE A 58 4.621 6.489 -0.043 1.00 0.00 C ATOM 0 H PHE A 58 0.396 10.714 -1.347 1.00 0.00 H new ATOM 0 HA PHE A 58 1.997 10.326 1.109 1.00 0.00 H new ATOM 0 HB2 PHE A 58 2.863 10.547 -1.777 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.905 11.162 -0.509 1.00 0.00 H new ATOM 0 HD1 PHE A 58 4.651 9.565 1.330 1.00 0.00 H new ATOM 0 HD2 PHE A 58 2.756 8.229 -2.243 1.00 0.00 H new ATOM 0 HE1 PHE A 58 5.519 7.300 1.719 1.00 0.00 H new ATOM 0 HE2 PHE A 58 3.620 5.961 -1.855 1.00 0.00 H new ATOM 0 HZ PHE A 58 4.999 5.492 0.129 1.00 0.00 H new ATOM 958 N LYS A 59 1.929 12.752 1.535 1.00 0.00 N ATOM 959 CA LYS A 59 1.848 14.176 1.838 1.00 0.00 C ATOM 960 C LYS A 59 2.598 14.997 0.795 1.00 0.00 C ATOM 961 O LYS A 59 2.226 16.133 0.501 1.00 0.00 O ATOM 962 CB LYS A 59 2.419 14.455 3.230 1.00 0.00 C ATOM 963 CG LYS A 59 1.917 15.751 3.844 1.00 0.00 C ATOM 964 CD LYS A 59 1.954 15.699 5.362 1.00 0.00 C ATOM 965 CE LYS A 59 1.334 16.945 5.977 1.00 0.00 C ATOM 966 NZ LYS A 59 1.420 16.931 7.464 1.00 0.00 N ATOM 0 H LYS A 59 2.108 12.159 2.345 1.00 0.00 H new ATOM 0 HA LYS A 59 0.798 14.468 1.818 1.00 0.00 H new ATOM 0 HB2 LYS A 59 2.164 13.627 3.891 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.507 14.490 3.167 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.528 16.582 3.492 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.897 15.942 3.510 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.419 14.815 5.710 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.986 15.600 5.699 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.840 17.830 5.592 1.00 0.00 H new ATOM 0 HE3 LYS A 59 0.289 17.018 5.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 0.987 17.796 7.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.915 16.100 7.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.418 16.887 7.754 1.00 0.00 H new ATOM 980 N ASP A 60 3.655 14.415 0.238 1.00 0.00 N ATOM 981 CA ASP A 60 4.456 15.093 -0.774 1.00 0.00 C ATOM 982 C ASP A 60 4.569 14.243 -2.036 1.00 0.00 C ATOM 983 O ASP A 60 4.750 13.027 -1.981 1.00 0.00 O ATOM 984 CB ASP A 60 5.850 15.404 -0.228 1.00 0.00 C ATOM 985 CG ASP A 60 6.567 14.165 0.271 1.00 0.00 C ATOM 986 OD1 ASP A 60 6.216 13.678 1.366 1.00 0.00 O ATOM 987 OD2 ASP A 60 7.479 13.682 -0.433 1.00 0.00 O ATOM 0 H ASP A 60 3.977 13.475 0.471 1.00 0.00 H new ATOM 0 HA ASP A 60 3.958 16.028 -1.030 1.00 0.00 H new ATOM 0 HB2 ASP A 60 6.446 15.875 -1.010 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.766 16.124 0.586 1.00 0.00 H new ATOM 992 N PRO A 61 4.458 14.897 -3.202 1.00 0.00 N ATOM 993 CA PRO A 61 4.544 14.221 -4.500 1.00 0.00 C ATOM 994 C PRO A 61 5.953 13.721 -4.802 1.00 0.00 C ATOM 995 O PRO A 61 6.184 13.060 -5.813 1.00 0.00 O ATOM 996 CB PRO A 61 4.139 15.311 -5.495 1.00 0.00 C ATOM 997 CG PRO A 61 4.469 16.592 -4.809 1.00 0.00 C ATOM 998 CD PRO A 61 4.242 16.347 -3.343 1.00 0.00 C ATOM 0 HA PRO A 61 3.913 13.333 -4.539 1.00 0.00 H new ATOM 0 HB2 PRO A 61 4.684 15.213 -6.434 1.00 0.00 H new ATOM 0 HB3 PRO A 61 3.077 15.253 -5.736 1.00 0.00 H new ATOM 0 HG2 PRO A 61 5.502 16.883 -5.001 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.837 17.403 -5.172 1.00 0.00 H new ATOM 0 HD2 PRO A 61 4.937 16.918 -2.728 1.00 0.00 H new ATOM 0 HD3 PRO A 61 3.236 16.635 -3.039 1.00 0.00 H new ATOM 1006 N ASN A 62 6.891 14.042 -3.917 1.00 0.00 N ATOM 1007 CA ASN A 62 8.278 13.625 -4.089 1.00 0.00 C ATOM 1008 C ASN A 62 8.515 12.252 -3.466 1.00 0.00 C ATOM 1009 O ASN A 62 9.352 11.482 -3.937 1.00 0.00 O ATOM 1010 CB ASN A 62 9.223 14.652 -3.461 1.00 0.00 C ATOM 1011 CG ASN A 62 10.587 14.664 -4.125 1.00 0.00 C ATOM 1012 OD1 ASN A 62 11.577 14.223 -3.541 1.00 0.00 O ATOM 1013 ND2 ASN A 62 10.644 15.171 -5.351 1.00 0.00 N ATOM 0 H ASN A 62 6.716 14.589 -3.074 1.00 0.00 H new ATOM 0 HA ASN A 62 8.481 13.560 -5.158 1.00 0.00 H new ATOM 0 HB2 ASN A 62 8.778 15.644 -3.534 1.00 0.00 H new ATOM 0 HB3 ASN A 62 9.340 14.433 -2.400 1.00 0.00 H new ATOM 0 HD21 ASN A 62 11.534 15.206 -5.847 1.00 0.00 H new ATOM 0 HD22 ASN A 62 9.797 15.525 -5.796 1.00 0.00 H new ATOM 1020 N CYS A 63 7.772 11.954 -2.406 1.00 0.00 N ATOM 1021 CA CYS A 63 7.901 10.674 -1.717 1.00 0.00 C ATOM 1022 C CYS A 63 7.626 9.515 -2.669 1.00 0.00 C ATOM 1023 O CYS A 63 8.224 8.446 -2.552 1.00 0.00 O ATOM 1024 CB CYS A 63 6.941 10.612 -0.528 1.00 0.00 C ATOM 1025 SG CYS A 63 7.622 11.286 1.006 1.00 0.00 S ATOM 0 H CYS A 63 7.074 12.581 -2.005 1.00 0.00 H new ATOM 0 HA CYS A 63 8.925 10.587 -1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.032 11.158 -0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.654 9.574 -0.360 1.00 0.00 H new ATOM 0 HG CYS A 63 6.782 12.137 1.516 1.00 0.00 H new ATOM 1031 N VAL A 64 6.715 9.734 -3.612 1.00 0.00 N ATOM 1032 CA VAL A 64 6.359 8.707 -4.585 1.00 0.00 C ATOM 1033 C VAL A 64 7.599 8.154 -5.278 1.00 0.00 C ATOM 1034 O VAL A 64 7.874 6.956 -5.219 1.00 0.00 O ATOM 1035 CB VAL A 64 5.390 9.254 -5.650 1.00 0.00 C ATOM 1036 CG1 VAL A 64 5.036 8.171 -6.657 1.00 0.00 C ATOM 1037 CG2 VAL A 64 4.137 9.813 -4.993 1.00 0.00 C ATOM 0 H VAL A 64 6.210 10.613 -3.723 1.00 0.00 H new ATOM 0 HA VAL A 64 5.866 7.906 -4.034 1.00 0.00 H new ATOM 0 HB VAL A 64 5.885 10.065 -6.184 1.00 0.00 H new ATOM 0 HG11 VAL A 64 4.351 8.576 -7.401 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.943 7.823 -7.151 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.560 7.337 -6.142 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.464 10.195 -5.760 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.637 9.023 -4.432 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.411 10.622 -4.315 1.00 0.00 H new ATOM 1047 N GLY A 65 8.346 9.036 -5.936 1.00 0.00 N ATOM 1048 CA GLY A 65 9.549 8.617 -6.631 1.00 0.00 C ATOM 1049 C GLY A 65 10.494 7.839 -5.737 1.00 0.00 C ATOM 1050 O GLY A 65 10.905 6.727 -6.071 1.00 0.00 O ATOM 0 H GLY A 65 8.139 10.033 -6.000 1.00 0.00 H new ATOM 0 HA2 GLY A 65 9.274 8.001 -7.487 1.00 0.00 H new ATOM 0 HA3 GLY A 65 10.064 9.495 -7.022 1.00 0.00 H new ATOM 1054 N THR A 66 10.843 8.424 -4.595 1.00 0.00 N ATOM 1055 CA THR A 66 11.748 7.781 -3.651 1.00 0.00 C ATOM 1056 C THR A 66 11.464 6.287 -3.549 1.00 0.00 C ATOM 1057 O THR A 66 12.383 5.467 -3.562 1.00 0.00 O ATOM 1058 CB THR A 66 11.639 8.410 -2.250 1.00 0.00 C ATOM 1059 OG1 THR A 66 12.245 9.707 -2.247 1.00 0.00 O ATOM 1060 CG2 THR A 66 12.309 7.529 -1.207 1.00 0.00 C ATOM 0 H THR A 66 10.512 9.343 -4.302 1.00 0.00 H new ATOM 0 HA THR A 66 12.759 7.931 -4.030 1.00 0.00 H new ATOM 0 HB THR A 66 10.582 8.503 -1.999 1.00 0.00 H new ATOM 0 HG1 THR A 66 12.170 10.101 -1.353 1.00 0.00 H new ATOM 0 HG21 THR A 66 12.219 7.994 -0.225 1.00 0.00 H new ATOM 0 HG22 THR A 66 11.826 6.552 -1.191 1.00 0.00 H new ATOM 0 HG23 THR A 66 13.363 7.408 -1.456 1.00 0.00 H new ATOM 1068 N VAL A 67 10.185 5.938 -3.447 1.00 0.00 N ATOM 1069 CA VAL A 67 9.780 4.541 -3.344 1.00 0.00 C ATOM 1070 C VAL A 67 9.882 3.838 -4.693 1.00 0.00 C ATOM 1071 O VAL A 67 10.388 2.719 -4.786 1.00 0.00 O ATOM 1072 CB VAL A 67 8.338 4.412 -2.818 1.00 0.00 C ATOM 1073 CG1 VAL A 67 7.966 2.949 -2.632 1.00 0.00 C ATOM 1074 CG2 VAL A 67 8.175 5.182 -1.516 1.00 0.00 C ATOM 0 H VAL A 67 9.412 6.603 -3.434 1.00 0.00 H new ATOM 0 HA VAL A 67 10.461 4.066 -2.638 1.00 0.00 H new ATOM 0 HB VAL A 67 7.661 4.843 -3.556 1.00 0.00 H new ATOM 0 HG11 VAL A 67 6.944 2.878 -2.260 1.00 0.00 H new ATOM 0 HG12 VAL A 67 8.041 2.430 -3.588 1.00 0.00 H new ATOM 0 HG13 VAL A 67 8.646 2.489 -1.915 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.150 5.080 -1.159 1.00 0.00 H new ATOM 0 HG22 VAL A 67 8.861 4.783 -0.769 1.00 0.00 H new ATOM 0 HG23 VAL A 67 8.397 6.236 -1.686 1.00 0.00 H new ATOM 1084 N LEU A 68 9.400 4.502 -5.737 1.00 0.00 N ATOM 1085 CA LEU A 68 9.437 3.941 -7.084 1.00 0.00 C ATOM 1086 C LEU A 68 10.862 3.566 -7.478 1.00 0.00 C ATOM 1087 O LEU A 68 11.080 2.593 -8.200 1.00 0.00 O ATOM 1088 CB LEU A 68 8.864 4.941 -8.090 1.00 0.00 C ATOM 1089 CG LEU A 68 7.360 5.201 -7.996 1.00 0.00 C ATOM 1090 CD1 LEU A 68 6.952 6.320 -8.941 1.00 0.00 C ATOM 1091 CD2 LEU A 68 6.579 3.931 -8.302 1.00 0.00 C ATOM 0 H LEU A 68 8.979 5.429 -5.678 1.00 0.00 H new ATOM 0 HA LEU A 68 8.827 3.037 -7.092 1.00 0.00 H new ATOM 0 HB2 LEU A 68 9.385 5.890 -7.965 1.00 0.00 H new ATOM 0 HB3 LEU A 68 9.089 4.584 -9.095 1.00 0.00 H new ATOM 0 HG LEU A 68 7.127 5.510 -6.977 1.00 0.00 H new ATOM 0 HD11 LEU A 68 5.879 6.491 -8.860 1.00 0.00 H new ATOM 0 HD12 LEU A 68 7.486 7.233 -8.676 1.00 0.00 H new ATOM 0 HD13 LEU A 68 7.199 6.040 -9.965 1.00 0.00 H new ATOM 0 HD21 LEU A 68 5.511 4.135 -8.230 1.00 0.00 H new ATOM 0 HD22 LEU A 68 6.817 3.592 -9.310 1.00 0.00 H new ATOM 0 HD23 LEU A 68 6.849 3.156 -7.585 1.00 0.00 H new ATOM 1103 N ALA A 69 11.827 4.342 -6.997 1.00 0.00 N ATOM 1104 CA ALA A 69 13.231 4.088 -7.296 1.00 0.00 C ATOM 1105 C ALA A 69 13.791 2.983 -6.407 1.00 0.00 C ATOM 1106 O ALA A 69 14.777 2.333 -6.753 1.00 0.00 O ATOM 1107 CB ALA A 69 14.045 5.363 -7.131 1.00 0.00 C ATOM 0 H ALA A 69 11.663 5.152 -6.399 1.00 0.00 H new ATOM 0 HA ALA A 69 13.301 3.756 -8.332 1.00 0.00 H new ATOM 0 HB1 ALA A 69 15.091 5.158 -7.357 1.00 0.00 H new ATOM 0 HB2 ALA A 69 13.669 6.126 -7.813 1.00 0.00 H new ATOM 0 HB3 ALA A 69 13.959 5.719 -6.105 1.00 0.00 H new ATOM 1113 N SER A 70 13.154 2.774 -5.258 1.00 0.00 N ATOM 1114 CA SER A 70 13.592 1.750 -4.317 1.00 0.00 C ATOM 1115 C SER A 70 13.234 0.357 -4.825 1.00 0.00 C ATOM 1116 O SER A 70 13.831 -0.638 -4.414 1.00 0.00 O ATOM 1117 CB SER A 70 12.956 1.984 -2.945 1.00 0.00 C ATOM 1118 OG SER A 70 13.796 1.509 -1.907 1.00 0.00 O ATOM 0 H SER A 70 12.334 3.300 -4.957 1.00 0.00 H new ATOM 0 HA SER A 70 14.676 1.816 -4.224 1.00 0.00 H new ATOM 0 HB2 SER A 70 12.766 3.048 -2.805 1.00 0.00 H new ATOM 0 HB3 SER A 70 11.991 1.479 -2.897 1.00 0.00 H new ATOM 0 HG SER A 70 14.192 0.653 -2.172 1.00 0.00 H new ATOM 1124 N ARG A 71 12.254 0.294 -5.722 1.00 0.00 N ATOM 1125 CA ARG A 71 11.815 -0.976 -6.286 1.00 0.00 C ATOM 1126 C ARG A 71 13.008 -1.875 -6.595 1.00 0.00 C ATOM 1127 O ARG A 71 14.133 -1.412 -6.786 1.00 0.00 O ATOM 1128 CB ARG A 71 10.999 -0.739 -7.558 1.00 0.00 C ATOM 1129 CG ARG A 71 9.542 -0.400 -7.292 1.00 0.00 C ATOM 1130 CD ARG A 71 8.861 0.148 -8.537 1.00 0.00 C ATOM 1131 NE ARG A 71 8.905 -0.800 -9.647 1.00 0.00 N ATOM 1132 CZ ARG A 71 8.776 -0.447 -10.921 1.00 0.00 C ATOM 1133 NH1 ARG A 71 8.596 0.826 -11.244 1.00 0.00 N ATOM 1134 NH2 ARG A 71 8.827 -1.368 -11.874 1.00 0.00 N ATOM 0 H ARG A 71 11.750 1.108 -6.073 1.00 0.00 H new ATOM 0 HA ARG A 71 11.187 -1.475 -5.547 1.00 0.00 H new ATOM 0 HB2 ARG A 71 11.454 0.072 -8.126 1.00 0.00 H new ATOM 0 HB3 ARG A 71 11.048 -1.631 -8.182 1.00 0.00 H new ATOM 0 HG2 ARG A 71 9.016 -1.292 -6.951 1.00 0.00 H new ATOM 0 HG3 ARG A 71 9.479 0.334 -6.489 1.00 0.00 H new ATOM 0 HD2 ARG A 71 7.823 0.388 -8.306 1.00 0.00 H new ATOM 0 HD3 ARG A 71 9.345 1.078 -8.835 1.00 0.00 H new ATOM 0 HE ARG A 71 9.042 -1.788 -9.432 1.00 0.00 H new ATOM 0 HH11 ARG A 71 8.556 1.537 -10.514 1.00 0.00 H new ATOM 0 HH12 ARG A 71 8.497 1.095 -12.223 1.00 0.00 H new ATOM 0 HH21 ARG A 71 8.965 -2.348 -11.629 1.00 0.00 H new ATOM 0 HH22 ARG A 71 8.728 -1.096 -12.852 1.00 0.00 H new ATOM 1148 N PRO A 72 12.760 -3.193 -6.644 1.00 0.00 N ATOM 1149 CA PRO A 72 11.425 -3.755 -6.418 1.00 0.00 C ATOM 1150 C PRO A 72 10.981 -3.627 -4.965 1.00 0.00 C ATOM 1151 O PRO A 72 11.698 -3.070 -4.133 1.00 0.00 O ATOM 1152 CB PRO A 72 11.592 -5.229 -6.798 1.00 0.00 C ATOM 1153 CG PRO A 72 13.041 -5.511 -6.593 1.00 0.00 C ATOM 1154 CD PRO A 72 13.762 -4.234 -6.925 1.00 0.00 C ATOM 0 HA PRO A 72 10.661 -3.235 -6.996 1.00 0.00 H new ATOM 0 HB2 PRO A 72 10.971 -5.872 -6.174 1.00 0.00 H new ATOM 0 HB3 PRO A 72 11.296 -5.407 -7.832 1.00 0.00 H new ATOM 0 HG2 PRO A 72 13.238 -5.814 -5.565 1.00 0.00 H new ATOM 0 HG3 PRO A 72 13.375 -6.326 -7.235 1.00 0.00 H new ATOM 0 HD2 PRO A 72 14.656 -4.107 -6.314 1.00 0.00 H new ATOM 0 HD3 PRO A 72 14.082 -4.213 -7.967 1.00 0.00 H new ATOM 1162 N HIS A 73 9.794 -4.146 -4.666 1.00 0.00 N ATOM 1163 CA HIS A 73 9.254 -4.090 -3.312 1.00 0.00 C ATOM 1164 C HIS A 73 8.592 -5.412 -2.936 1.00 0.00 C ATOM 1165 O HIS A 73 8.146 -6.164 -3.803 1.00 0.00 O ATOM 1166 CB HIS A 73 8.245 -2.947 -3.189 1.00 0.00 C ATOM 1167 CG HIS A 73 8.877 -1.616 -2.921 1.00 0.00 C ATOM 1168 ND1 HIS A 73 9.044 -1.104 -1.652 1.00 0.00 N ATOM 1169 CD2 HIS A 73 9.386 -0.691 -3.769 1.00 0.00 C ATOM 1170 CE1 HIS A 73 9.626 0.079 -1.730 1.00 0.00 C ATOM 1171 NE2 HIS A 73 9.845 0.353 -3.004 1.00 0.00 N ATOM 0 H HIS A 73 9.188 -4.610 -5.343 1.00 0.00 H new ATOM 0 HA HIS A 73 10.081 -3.910 -2.625 1.00 0.00 H new ATOM 0 HB2 HIS A 73 7.664 -2.885 -4.109 1.00 0.00 H new ATOM 0 HB3 HIS A 73 7.545 -3.176 -2.385 1.00 0.00 H new ATOM 0 HD1 HIS A 73 8.762 -1.567 -0.788 1.00 0.00 H new ATOM 0 HD2 HIS A 73 9.424 -0.761 -4.846 1.00 0.00 H new ATOM 0 HE1 HIS A 73 9.880 0.714 -0.894 1.00 0.00 H new ATOM 1180 N THR A 74 8.532 -5.690 -1.637 1.00 0.00 N ATOM 1181 CA THR A 74 7.927 -6.921 -1.146 1.00 0.00 C ATOM 1182 C THR A 74 7.378 -6.740 0.264 1.00 0.00 C ATOM 1183 O THR A 74 8.138 -6.622 1.227 1.00 0.00 O ATOM 1184 CB THR A 74 8.938 -8.083 -1.146 1.00 0.00 C ATOM 1185 OG1 THR A 74 9.506 -8.238 -2.451 1.00 0.00 O ATOM 1186 CG2 THR A 74 8.270 -9.382 -0.720 1.00 0.00 C ATOM 0 H THR A 74 8.896 -5.078 -0.906 1.00 0.00 H new ATOM 0 HA THR A 74 7.108 -7.162 -1.823 1.00 0.00 H new ATOM 0 HB THR A 74 9.728 -7.848 -0.432 1.00 0.00 H new ATOM 0 HG1 THR A 74 10.149 -8.978 -2.442 1.00 0.00 H new ATOM 0 HG21 THR A 74 9.004 -10.188 -0.728 1.00 0.00 H new ATOM 0 HG22 THR A 74 7.865 -9.270 0.286 1.00 0.00 H new ATOM 0 HG23 THR A 74 7.462 -9.620 -1.412 1.00 0.00 H new ATOM 1194 N LEU A 75 6.055 -6.720 0.381 1.00 0.00 N ATOM 1195 CA LEU A 75 5.404 -6.554 1.676 1.00 0.00 C ATOM 1196 C LEU A 75 4.547 -7.769 2.015 1.00 0.00 C ATOM 1197 O LEU A 75 3.898 -8.346 1.142 1.00 0.00 O ATOM 1198 CB LEU A 75 4.541 -5.291 1.677 1.00 0.00 C ATOM 1199 CG LEU A 75 3.456 -5.220 2.753 1.00 0.00 C ATOM 1200 CD1 LEU A 75 4.077 -4.978 4.120 1.00 0.00 C ATOM 1201 CD2 LEU A 75 2.448 -4.129 2.423 1.00 0.00 C ATOM 0 H LEU A 75 5.412 -6.817 -0.405 1.00 0.00 H new ATOM 0 HA LEU A 75 6.180 -6.457 2.435 1.00 0.00 H new ATOM 0 HB2 LEU A 75 5.196 -4.428 1.792 1.00 0.00 H new ATOM 0 HB3 LEU A 75 4.063 -5.201 0.701 1.00 0.00 H new ATOM 0 HG LEU A 75 2.932 -6.175 2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 75 3.291 -4.930 4.873 1.00 0.00 H new ATOM 0 HD12 LEU A 75 4.760 -5.793 4.359 1.00 0.00 H new ATOM 0 HD13 LEU A 75 4.626 -4.037 4.109 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.684 -4.093 3.199 1.00 0.00 H new ATOM 0 HD22 LEU A 75 2.957 -3.167 2.370 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.980 -4.345 1.463 1.00 0.00 H new ATOM 1213 N ASP A 76 4.549 -8.152 3.287 1.00 0.00 N ATOM 1214 CA ASP A 76 3.770 -9.297 3.742 1.00 0.00 C ATOM 1215 C ASP A 76 4.199 -10.569 3.017 1.00 0.00 C ATOM 1216 O ASP A 76 3.363 -11.344 2.554 1.00 0.00 O ATOM 1217 CB ASP A 76 2.277 -9.047 3.519 1.00 0.00 C ATOM 1218 CG ASP A 76 1.676 -8.148 4.582 1.00 0.00 C ATOM 1219 OD1 ASP A 76 1.563 -8.595 5.742 1.00 0.00 O ATOM 1220 OD2 ASP A 76 1.319 -6.998 4.253 1.00 0.00 O ATOM 0 H ASP A 76 5.082 -7.686 4.021 1.00 0.00 H new ATOM 0 HA ASP A 76 3.953 -9.429 4.808 1.00 0.00 H new ATOM 0 HB2 ASP A 76 2.130 -8.594 2.538 1.00 0.00 H new ATOM 0 HB3 ASP A 76 1.749 -10.000 3.512 1.00 0.00 H new ATOM 1225 N GLY A 77 5.509 -10.777 2.922 1.00 0.00 N ATOM 1226 CA GLY A 77 6.026 -11.956 2.251 1.00 0.00 C ATOM 1227 C GLY A 77 5.519 -12.082 0.828 1.00 0.00 C ATOM 1228 O GLY A 77 5.570 -13.161 0.238 1.00 0.00 O ATOM 0 H GLY A 77 6.221 -10.151 3.297 1.00 0.00 H new ATOM 0 HA2 GLY A 77 7.115 -11.918 2.243 1.00 0.00 H new ATOM 0 HA3 GLY A 77 5.742 -12.845 2.815 1.00 0.00 H new ATOM 1232 N ARG A 78 5.028 -10.977 0.277 1.00 0.00 N ATOM 1233 CA ARG A 78 4.507 -10.970 -1.085 1.00 0.00 C ATOM 1234 C ARG A 78 5.193 -9.896 -1.924 1.00 0.00 C ATOM 1235 O ARG A 78 5.285 -8.739 -1.514 1.00 0.00 O ATOM 1236 CB ARG A 78 2.995 -10.735 -1.075 1.00 0.00 C ATOM 1237 CG ARG A 78 2.267 -11.402 -2.231 1.00 0.00 C ATOM 1238 CD ARG A 78 2.170 -10.477 -3.434 1.00 0.00 C ATOM 1239 NE ARG A 78 1.664 -11.170 -4.616 1.00 0.00 N ATOM 1240 CZ ARG A 78 2.431 -11.876 -5.439 1.00 0.00 C ATOM 1241 NH1 ARG A 78 3.732 -11.983 -5.210 1.00 0.00 N ATOM 1242 NH2 ARG A 78 1.896 -12.477 -6.494 1.00 0.00 N ATOM 0 H ARG A 78 4.980 -10.076 0.752 1.00 0.00 H new ATOM 0 HA ARG A 78 4.714 -11.943 -1.531 1.00 0.00 H new ATOM 0 HB2 ARG A 78 2.584 -11.106 -0.136 1.00 0.00 H new ATOM 0 HB3 ARG A 78 2.802 -9.663 -1.106 1.00 0.00 H new ATOM 0 HG2 ARG A 78 2.790 -12.315 -2.514 1.00 0.00 H new ATOM 0 HG3 ARG A 78 1.266 -11.694 -1.913 1.00 0.00 H new ATOM 0 HD2 ARG A 78 1.514 -9.640 -3.196 1.00 0.00 H new ATOM 0 HD3 ARG A 78 3.153 -10.060 -3.651 1.00 0.00 H new ATOM 0 HE ARG A 78 0.667 -11.108 -4.821 1.00 0.00 H new ATOM 0 HH11 ARG A 78 4.147 -11.522 -4.400 1.00 0.00 H new ATOM 0 HH12 ARG A 78 4.318 -12.526 -5.844 1.00 0.00 H new ATOM 0 HH21 ARG A 78 0.895 -12.397 -6.673 1.00 0.00 H new ATOM 0 HH22 ARG A 78 2.486 -13.019 -7.126 1.00 0.00 H new ATOM 1256 N ASN A 79 5.674 -10.287 -3.099 1.00 0.00 N ATOM 1257 CA ASN A 79 6.353 -9.358 -3.995 1.00 0.00 C ATOM 1258 C ASN A 79 5.374 -8.332 -4.558 1.00 0.00 C ATOM 1259 O ASN A 79 4.437 -8.682 -5.276 1.00 0.00 O ATOM 1260 CB ASN A 79 7.025 -10.120 -5.140 1.00 0.00 C ATOM 1261 CG ASN A 79 8.304 -10.808 -4.704 1.00 0.00 C ATOM 1262 OD1 ASN A 79 8.272 -11.781 -3.950 1.00 0.00 O ATOM 1263 ND2 ASN A 79 9.438 -10.305 -5.177 1.00 0.00 N ATOM 0 H ASN A 79 5.606 -11.241 -3.453 1.00 0.00 H new ATOM 0 HA ASN A 79 7.115 -8.831 -3.422 1.00 0.00 H new ATOM 0 HB2 ASN A 79 6.332 -10.863 -5.534 1.00 0.00 H new ATOM 0 HB3 ASN A 79 7.247 -9.428 -5.953 1.00 0.00 H new ATOM 0 HD21 ASN A 79 10.330 -10.726 -4.918 1.00 0.00 H new ATOM 0 HD22 ASN A 79 9.417 -9.497 -5.799 1.00 0.00 H new ATOM 1270 N ILE A 80 5.599 -7.065 -4.227 1.00 0.00 N ATOM 1271 CA ILE A 80 4.739 -5.988 -4.701 1.00 0.00 C ATOM 1272 C ILE A 80 5.523 -4.988 -5.544 1.00 0.00 C ATOM 1273 O ILE A 80 6.754 -5.011 -5.568 1.00 0.00 O ATOM 1274 CB ILE A 80 4.073 -5.243 -3.529 1.00 0.00 C ATOM 1275 CG1 ILE A 80 5.105 -4.395 -2.783 1.00 0.00 C ATOM 1276 CG2 ILE A 80 3.407 -6.231 -2.584 1.00 0.00 C ATOM 1277 CD1 ILE A 80 4.489 -3.357 -1.871 1.00 0.00 C ATOM 0 H ILE A 80 6.369 -6.759 -3.633 1.00 0.00 H new ATOM 0 HA ILE A 80 3.966 -6.449 -5.315 1.00 0.00 H new ATOM 0 HB ILE A 80 3.306 -4.579 -3.928 1.00 0.00 H new ATOM 0 HG12 ILE A 80 5.745 -5.051 -2.193 1.00 0.00 H new ATOM 0 HG13 ILE A 80 5.745 -3.895 -3.509 1.00 0.00 H new ATOM 0 HG21 ILE A 80 2.941 -5.689 -1.761 1.00 0.00 H new ATOM 0 HG22 ILE A 80 2.647 -6.795 -3.124 1.00 0.00 H new ATOM 0 HG23 ILE A 80 4.156 -6.918 -2.189 1.00 0.00 H new ATOM 0 HD11 ILE A 80 5.279 -2.793 -1.375 1.00 0.00 H new ATOM 0 HD12 ILE A 80 3.872 -2.677 -2.458 1.00 0.00 H new ATOM 0 HD13 ILE A 80 3.871 -3.852 -1.122 1.00 0.00 H new ATOM 1289 N ASP A 81 4.803 -4.110 -6.234 1.00 0.00 N ATOM 1290 CA ASP A 81 5.431 -3.099 -7.076 1.00 0.00 C ATOM 1291 C ASP A 81 4.542 -1.866 -7.200 1.00 0.00 C ATOM 1292 O ASP A 81 3.470 -1.901 -7.805 1.00 0.00 O ATOM 1293 CB ASP A 81 5.725 -3.672 -8.464 1.00 0.00 C ATOM 1294 CG ASP A 81 6.920 -3.011 -9.122 1.00 0.00 C ATOM 1295 OD1 ASP A 81 8.026 -3.074 -8.544 1.00 0.00 O ATOM 1296 OD2 ASP A 81 6.750 -2.432 -10.214 1.00 0.00 O ATOM 0 H ASP A 81 3.784 -4.078 -6.227 1.00 0.00 H new ATOM 0 HA ASP A 81 6.369 -2.803 -6.607 1.00 0.00 H new ATOM 0 HB2 ASP A 81 5.907 -4.744 -8.381 1.00 0.00 H new ATOM 0 HB3 ASP A 81 4.848 -3.546 -9.099 1.00 0.00 H new ATOM 1301 N PRO A 82 4.994 -0.749 -6.612 1.00 0.00 N ATOM 1302 CA PRO A 82 4.254 0.517 -6.642 1.00 0.00 C ATOM 1303 C PRO A 82 4.230 1.141 -8.033 1.00 0.00 C ATOM 1304 O PRO A 82 4.969 0.724 -8.925 1.00 0.00 O ATOM 1305 CB PRO A 82 5.034 1.406 -5.670 1.00 0.00 C ATOM 1306 CG PRO A 82 6.415 0.848 -5.670 1.00 0.00 C ATOM 1307 CD PRO A 82 6.263 -0.634 -5.873 1.00 0.00 C ATOM 0 HA PRO A 82 3.206 0.384 -6.372 1.00 0.00 H new ATOM 0 HB2 PRO A 82 5.028 2.447 -5.994 1.00 0.00 H new ATOM 0 HB3 PRO A 82 4.597 1.380 -4.672 1.00 0.00 H new ATOM 0 HG2 PRO A 82 7.015 1.291 -6.465 1.00 0.00 H new ATOM 0 HG3 PRO A 82 6.923 1.063 -4.730 1.00 0.00 H new ATOM 0 HD2 PRO A 82 7.097 -1.050 -6.439 1.00 0.00 H new ATOM 0 HD3 PRO A 82 6.225 -1.168 -4.923 1.00 0.00 H new ATOM 1315 N LYS A 83 3.378 2.145 -8.211 1.00 0.00 N ATOM 1316 CA LYS A 83 3.258 2.829 -9.493 1.00 0.00 C ATOM 1317 C LYS A 83 2.936 4.306 -9.293 1.00 0.00 C ATOM 1318 O LYS A 83 2.251 4.694 -8.345 1.00 0.00 O ATOM 1319 CB LYS A 83 2.172 2.170 -10.346 1.00 0.00 C ATOM 1320 CG LYS A 83 2.568 0.807 -10.888 1.00 0.00 C ATOM 1321 CD LYS A 83 3.546 0.929 -12.044 1.00 0.00 C ATOM 1322 CE LYS A 83 2.845 1.356 -13.325 1.00 0.00 C ATOM 1323 NZ LYS A 83 3.807 1.552 -14.444 1.00 0.00 N ATOM 0 H LYS A 83 2.760 2.503 -7.483 1.00 0.00 H new ATOM 0 HA LYS A 83 4.215 2.751 -10.010 1.00 0.00 H new ATOM 0 HB2 LYS A 83 1.266 2.065 -9.749 1.00 0.00 H new ATOM 0 HB3 LYS A 83 1.929 2.827 -11.181 1.00 0.00 H new ATOM 0 HG2 LYS A 83 3.017 0.214 -10.091 1.00 0.00 H new ATOM 0 HG3 LYS A 83 1.677 0.273 -11.219 1.00 0.00 H new ATOM 0 HD2 LYS A 83 4.320 1.654 -11.792 1.00 0.00 H new ATOM 0 HD3 LYS A 83 4.045 -0.027 -12.202 1.00 0.00 H new ATOM 0 HE2 LYS A 83 2.110 0.602 -13.606 1.00 0.00 H new ATOM 0 HE3 LYS A 83 2.299 2.283 -13.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 3.291 1.842 -15.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 4.493 2.290 -14.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 4.310 0.661 -14.629 1.00 0.00 H new ATOM 1337 N PRO A 84 3.438 5.152 -10.205 1.00 0.00 N ATOM 1338 CA PRO A 84 3.214 6.599 -10.151 1.00 0.00 C ATOM 1339 C PRO A 84 1.768 6.974 -10.456 1.00 0.00 C ATOM 1340 O PRO A 84 1.407 8.152 -10.443 1.00 0.00 O ATOM 1341 CB PRO A 84 4.148 7.143 -11.235 1.00 0.00 C ATOM 1342 CG PRO A 84 4.320 6.012 -12.189 1.00 0.00 C ATOM 1343 CD PRO A 84 4.262 4.759 -11.360 1.00 0.00 C ATOM 0 HA PRO A 84 3.409 7.005 -9.158 1.00 0.00 H new ATOM 0 HB2 PRO A 84 3.717 8.015 -11.728 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.104 7.455 -10.814 1.00 0.00 H new ATOM 0 HG2 PRO A 84 3.535 6.016 -12.945 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.271 6.087 -12.716 1.00 0.00 H new ATOM 0 HD2 PRO A 84 3.813 3.933 -11.911 1.00 0.00 H new ATOM 0 HD3 PRO A 84 5.256 4.434 -11.053 1.00 0.00 H new ATOM 1351 N CYS A 85 0.946 5.968 -10.730 1.00 0.00 N ATOM 1352 CA CYS A 85 -0.462 6.192 -11.039 1.00 0.00 C ATOM 1353 C CYS A 85 -0.614 7.019 -12.312 1.00 0.00 C ATOM 1354 O CYS A 85 -1.583 7.761 -12.471 1.00 0.00 O ATOM 1355 CB CYS A 85 -1.155 6.898 -9.872 1.00 0.00 C ATOM 1356 SG CYS A 85 -1.809 5.776 -8.614 1.00 0.00 S ATOM 0 H CYS A 85 1.230 4.988 -10.745 1.00 0.00 H new ATOM 0 HA CYS A 85 -0.933 5.222 -11.199 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -0.447 7.580 -9.402 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -1.972 7.505 -10.262 1.00 0.00 H new ATOM 0 HG CYS A 85 -2.869 5.179 -9.073 1.00 0.00 H new ATOM 1362 N THR A 86 0.352 6.886 -13.216 1.00 0.00 N ATOM 1363 CA THR A 86 0.328 7.622 -14.474 1.00 0.00 C ATOM 1364 C THR A 86 0.245 6.673 -15.664 1.00 0.00 C ATOM 1365 O THR A 86 0.659 5.516 -15.596 1.00 0.00 O ATOM 1366 CB THR A 86 1.575 8.513 -14.628 1.00 0.00 C ATOM 1367 OG1 THR A 86 2.755 7.757 -14.336 1.00 0.00 O ATOM 1368 CG2 THR A 86 1.496 9.718 -13.703 1.00 0.00 C ATOM 0 H THR A 86 1.161 6.275 -13.100 1.00 0.00 H new ATOM 0 HA THR A 86 -0.560 8.254 -14.454 1.00 0.00 H new ATOM 0 HB THR A 86 1.617 8.868 -15.658 1.00 0.00 H new ATOM 0 HG1 THR A 86 3.544 8.330 -14.438 1.00 0.00 H new ATOM 0 HG21 THR A 86 2.387 10.333 -13.829 1.00 0.00 H new ATOM 0 HG22 THR A 86 0.612 10.307 -13.947 1.00 0.00 H new ATOM 0 HG23 THR A 86 1.432 9.379 -12.669 1.00 0.00 H new