USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 426 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 65 HIS : no HD1:sc=-0.00803 X(o=0.54,f=0.47) USER MOD Set 1.2: A 67 TYR OH : rot 47:sc= 0.55 USER MOD Set 2.1: A 45 CYS SG : rot 140:sc= 2.16 USER MOD Set 2.2: A 48 CYS SG : rot -49:sc=-0.00865 USER MOD Set 2.3: A 68 CYS SG : rot 180:sc= -0.936 USER MOD Set 2.4: A 71 HIS : no HD1:sc= -8.02! C(o=-6.8!,f=-9.5!) USER MOD Set 3.1: A 18 CYS SG : rot 152:sc= 0.84 USER MOD Set 3.2: A 21 CYS SG : rot -51:sc= 0.0688 USER MOD Set 3.3: A 39 HIS : no HD1:sc= -2.5! C(o=-1.7!,f=-3.5!) USER MOD Set 3.4: A 42 CYS SG : rot 180:sc= -0.106 USER MOD Single : A 24 HIS :FLIP no HE2:sc= -0.106 F(o=-2.3!,f=-0.11) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 43:sc= -0.0687 USER MOD Single : A 34 ASN : amide:sc=-0.00615 K(o=-0.0062,f=-0.97) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -1.51 F(o=-3.4!,f=-1.5) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -0.0968 K(o=-0.097,f=-2!) USER MOD Single : A 60 HIS : no HE2:sc= -6.48! C(o=-6.5!,f=-12!) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 GLN : amide:sc= -0.189 K(o=-0.19,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 7.494 8.958 -4.155 1.00 0.00 N ATOM 167 CA ASP A 16 7.972 8.922 -2.778 1.00 0.00 C ATOM 168 C ASP A 16 6.924 9.488 -1.824 1.00 0.00 C ATOM 169 O ASP A 16 7.241 10.275 -0.932 1.00 0.00 O ATOM 170 CB ASP A 16 9.276 9.709 -2.647 1.00 0.00 C ATOM 171 CG ASP A 16 9.351 10.872 -3.617 1.00 0.00 C ATOM 172 OD1 ASP A 16 8.541 11.813 -3.479 1.00 0.00 O ATOM 173 OD2 ASP A 16 10.218 10.841 -4.515 1.00 0.00 O ATOM 0 HA ASP A 16 8.157 7.881 -2.511 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.370 10.083 -1.628 1.00 0.00 H new ATOM 0 HB3 ASP A 16 10.119 9.040 -2.820 1.00 0.00 H new ATOM 178 N LEU A 17 5.674 9.082 -2.019 1.00 0.00 N ATOM 179 CA LEU A 17 4.578 9.549 -1.177 1.00 0.00 C ATOM 180 C LEU A 17 3.706 8.383 -0.722 1.00 0.00 C ATOM 181 O LEU A 17 3.340 7.519 -1.520 1.00 0.00 O ATOM 182 CB LEU A 17 3.728 10.572 -1.933 1.00 0.00 C ATOM 183 CG LEU A 17 4.491 11.543 -2.835 1.00 0.00 C ATOM 184 CD1 LEU A 17 3.535 12.262 -3.774 1.00 0.00 C ATOM 185 CD2 LEU A 17 5.275 12.544 -2.000 1.00 0.00 C ATOM 0 H LEU A 17 5.394 8.431 -2.752 1.00 0.00 H new ATOM 0 HA LEU A 17 5.007 10.024 -0.295 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.004 10.033 -2.544 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.161 11.153 -1.205 1.00 0.00 H new ATOM 0 HG LEU A 17 5.197 10.971 -3.436 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.096 12.949 -4.408 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.019 11.532 -4.397 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.804 12.822 -3.190 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.811 13.227 -2.659 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.588 13.111 -1.372 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.988 12.013 -1.370 1.00 0.00 H new ATOM 197 N CYS A 18 3.374 8.366 0.564 1.00 0.00 N ATOM 198 CA CYS A 18 2.543 7.308 1.126 1.00 0.00 C ATOM 199 C CYS A 18 1.473 6.870 0.131 1.00 0.00 C ATOM 200 O CYS A 18 0.941 7.685 -0.623 1.00 0.00 O ATOM 201 CB CYS A 18 1.885 7.782 2.424 1.00 0.00 C ATOM 202 SG CYS A 18 0.906 6.501 3.272 1.00 0.00 S ATOM 0 H CYS A 18 3.668 9.074 1.237 1.00 0.00 H new ATOM 0 HA CYS A 18 3.184 6.454 1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.660 8.140 3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.238 8.631 2.202 1.00 0.00 H new ATOM 0 HG CYS A 18 0.884 6.746 4.549 1.00 0.00 H new ATOM 207 N ALA A 19 1.162 5.578 0.134 1.00 0.00 N ATOM 208 CA ALA A 19 0.154 5.032 -0.766 1.00 0.00 C ATOM 209 C ALA A 19 -1.221 5.019 -0.108 1.00 0.00 C ATOM 210 O ALA A 19 -2.247 5.009 -0.789 1.00 0.00 O ATOM 211 CB ALA A 19 0.544 3.629 -1.206 1.00 0.00 C ATOM 0 H ALA A 19 1.594 4.890 0.750 1.00 0.00 H new ATOM 0 HA ALA A 19 0.101 5.675 -1.645 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.218 3.233 -1.878 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.502 3.663 -1.724 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.627 2.983 -0.332 1.00 0.00 H new ATOM 217 N LEU A 20 -1.236 5.019 1.221 1.00 0.00 N ATOM 218 CA LEU A 20 -2.486 5.007 1.972 1.00 0.00 C ATOM 219 C LEU A 20 -3.167 6.371 1.919 1.00 0.00 C ATOM 220 O LEU A 20 -4.309 6.490 1.474 1.00 0.00 O ATOM 221 CB LEU A 20 -2.226 4.611 3.427 1.00 0.00 C ATOM 222 CG LEU A 20 -2.409 3.130 3.762 1.00 0.00 C ATOM 223 CD1 LEU A 20 -3.885 2.766 3.783 1.00 0.00 C ATOM 224 CD2 LEU A 20 -1.658 2.261 2.764 1.00 0.00 C ATOM 0 H LEU A 20 -0.396 5.027 1.800 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.149 4.273 1.514 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.206 4.898 3.684 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.891 5.192 4.065 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.997 2.948 4.755 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.996 1.709 4.023 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.397 3.365 4.537 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.322 2.964 2.804 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.799 1.210 3.018 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.040 2.446 1.760 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.596 2.503 2.798 1.00 0.00 H new ATOM 236 N CYS A 21 -2.457 7.399 2.372 1.00 0.00 N ATOM 237 CA CYS A 21 -2.991 8.755 2.375 1.00 0.00 C ATOM 238 C CYS A 21 -2.587 9.502 1.107 1.00 0.00 C ATOM 239 O CYS A 21 -3.431 10.054 0.403 1.00 0.00 O ATOM 240 CB CYS A 21 -2.498 9.517 3.607 1.00 0.00 C ATOM 241 SG CYS A 21 -0.691 9.474 3.835 1.00 0.00 S ATOM 0 H CYS A 21 -1.510 7.318 2.742 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.079 8.690 2.407 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.819 10.556 3.531 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.975 9.100 4.494 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.275 8.244 3.771 1.00 0.00 H new ATOM 246 N GLY A 22 -1.288 9.512 0.821 1.00 0.00 N ATOM 247 CA GLY A 22 -0.794 10.193 -0.361 1.00 0.00 C ATOM 248 C GLY A 22 -0.285 11.588 -0.057 1.00 0.00 C ATOM 249 O GLY A 22 -0.484 12.513 -0.845 1.00 0.00 O ATOM 0 H GLY A 22 -0.570 9.061 1.387 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.009 9.606 -0.806 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.592 10.254 -1.101 1.00 0.00 H new ATOM 253 N GLU A 23 0.372 11.740 1.088 1.00 0.00 N ATOM 254 CA GLU A 23 0.908 13.034 1.494 1.00 0.00 C ATOM 255 C GLU A 23 2.402 13.122 1.197 1.00 0.00 C ATOM 256 O GLU A 23 2.819 13.782 0.245 1.00 0.00 O ATOM 257 CB GLU A 23 0.659 13.269 2.986 1.00 0.00 C ATOM 258 CG GLU A 23 -0.726 13.814 3.294 1.00 0.00 C ATOM 259 CD GLU A 23 -1.100 14.988 2.410 1.00 0.00 C ATOM 260 OE1 GLU A 23 -0.186 15.720 1.976 1.00 0.00 O ATOM 261 OE2 GLU A 23 -2.308 15.174 2.152 1.00 0.00 O ATOM 0 H GLU A 23 0.546 10.984 1.750 1.00 0.00 H new ATOM 0 HA GLU A 23 0.395 13.806 0.921 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.798 12.330 3.521 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.407 13.965 3.365 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.462 13.020 3.167 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.767 14.123 4.339 1.00 0.00 H new ATOM 268 N HIS A 24 3.203 12.452 2.019 1.00 0.00 N ATOM 269 CA HIS A 24 4.651 12.453 1.844 1.00 0.00 C ATOM 270 C HIS A 24 5.294 11.310 2.625 1.00 0.00 C ATOM 271 O HIS A 24 4.604 10.527 3.280 1.00 0.00 O ATOM 272 CB HIS A 24 5.239 13.790 2.298 1.00 0.00 C ATOM 273 CG HIS A 24 6.501 14.162 1.582 1.00 0.00 C ATOM 274 ND1 HIS A 24 7.798 14.007 1.936 1.00 0.00 N flip ATOM 275 CD2 HIS A 24 6.513 14.776 0.348 1.00 0.00 C flip ATOM 276 CE1 HIS A 24 8.562 14.523 0.918 1.00 0.00 C flip ATOM 277 NE2 HIS A 24 7.763 14.980 -0.029 1.00 0.00 N flip ATOM 0 H HIS A 24 2.874 11.902 2.812 1.00 0.00 H new ATOM 0 HA HIS A 24 4.864 12.311 0.785 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.498 14.575 2.144 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.438 13.746 3.369 1.00 0.00 H new ATOM 0 HD1 HIS A 24 8.144 13.586 2.798 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.637 15.048 -0.222 1.00 0.00 H new ATOM 0 HE1 HIS A 24 9.641 14.551 0.896 1.00 0.00 H new ATOM 285 N LEU A 25 6.617 11.220 2.550 1.00 0.00 N ATOM 286 CA LEU A 25 7.353 10.172 3.249 1.00 0.00 C ATOM 287 C LEU A 25 8.731 10.666 3.675 1.00 0.00 C ATOM 288 O LEU A 25 9.227 11.671 3.165 1.00 0.00 O ATOM 289 CB LEU A 25 7.494 8.938 2.355 1.00 0.00 C ATOM 290 CG LEU A 25 6.209 8.155 2.083 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.358 7.303 0.832 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.849 7.289 3.281 1.00 0.00 C ATOM 0 H LEU A 25 7.202 11.860 2.013 1.00 0.00 H new ATOM 0 HA LEU A 25 6.792 9.903 4.144 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.913 9.253 1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.217 8.263 2.813 1.00 0.00 H new ATOM 0 HG LEU A 25 5.400 8.867 1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.434 6.753 0.654 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.568 7.946 -0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.179 6.599 0.967 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.932 6.739 3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.658 6.585 3.477 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.699 7.922 4.156 1.00 0.00 H new ATOM 304 N TYR A 26 9.347 9.952 4.611 1.00 0.00 N ATOM 305 CA TYR A 26 10.668 10.318 5.106 1.00 0.00 C ATOM 306 C TYR A 26 11.681 9.212 4.826 1.00 0.00 C ATOM 307 O TYR A 26 11.360 8.207 4.191 1.00 0.00 O ATOM 308 CB TYR A 26 10.612 10.605 6.608 1.00 0.00 C ATOM 309 CG TYR A 26 11.723 11.508 7.094 1.00 0.00 C ATOM 310 CD1 TYR A 26 11.851 12.805 6.611 1.00 0.00 C ATOM 311 CD2 TYR A 26 12.644 11.066 8.034 1.00 0.00 C ATOM 312 CE1 TYR A 26 12.864 13.634 7.051 1.00 0.00 C ATOM 313 CE2 TYR A 26 13.660 11.888 8.482 1.00 0.00 C ATOM 314 CZ TYR A 26 13.766 13.172 7.987 1.00 0.00 C ATOM 315 OH TYR A 26 14.777 13.994 8.429 1.00 0.00 O ATOM 0 H TYR A 26 8.952 9.116 5.042 1.00 0.00 H new ATOM 0 HA TYR A 26 10.987 11.219 4.582 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.652 11.063 6.846 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.658 9.661 7.152 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.146 13.171 5.879 1.00 0.00 H new ATOM 0 HD2 TYR A 26 12.565 10.061 8.422 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.950 14.639 6.664 1.00 0.00 H new ATOM 0 HE2 TYR A 26 14.367 11.528 9.215 1.00 0.00 H new ATOM 0 HH TYR A 26 15.323 13.516 9.087 1.00 0.00 H new ATOM 325 N VAL A 27 12.906 9.404 5.305 1.00 0.00 N ATOM 326 CA VAL A 27 13.966 8.423 5.108 1.00 0.00 C ATOM 327 C VAL A 27 13.908 7.331 6.170 1.00 0.00 C ATOM 328 O VAL A 27 14.025 6.144 5.862 1.00 0.00 O ATOM 329 CB VAL A 27 15.357 9.085 5.144 1.00 0.00 C ATOM 330 CG1 VAL A 27 16.450 8.038 4.999 1.00 0.00 C ATOM 331 CG2 VAL A 27 15.471 10.142 4.056 1.00 0.00 C ATOM 0 H VAL A 27 13.189 10.230 5.832 1.00 0.00 H new ATOM 0 HA VAL A 27 13.808 7.979 4.125 1.00 0.00 H new ATOM 0 HB VAL A 27 15.483 9.575 6.109 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.425 8.524 5.027 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.378 7.321 5.817 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.331 7.517 4.049 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.459 10.600 4.096 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.325 9.678 3.081 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.710 10.907 4.211 1.00 0.00 H new ATOM 341 N LEU A 28 13.726 7.739 7.421 1.00 0.00 N ATOM 342 CA LEU A 28 13.652 6.794 8.530 1.00 0.00 C ATOM 343 C LEU A 28 12.204 6.558 8.949 1.00 0.00 C ATOM 344 O LEU A 28 11.930 6.196 10.092 1.00 0.00 O ATOM 345 CB LEU A 28 14.461 7.311 9.721 1.00 0.00 C ATOM 346 CG LEU A 28 15.979 7.338 9.541 1.00 0.00 C ATOM 347 CD1 LEU A 28 16.424 8.673 8.964 1.00 0.00 C ATOM 348 CD2 LEU A 28 16.678 7.066 10.864 1.00 0.00 C ATOM 0 H LEU A 28 13.627 8.717 7.693 1.00 0.00 H new ATOM 0 HA LEU A 28 14.073 5.846 8.196 1.00 0.00 H new ATOM 0 HB2 LEU A 28 14.125 8.322 9.952 1.00 0.00 H new ATOM 0 HB3 LEU A 28 14.229 6.692 10.588 1.00 0.00 H new ATOM 0 HG LEU A 28 16.257 6.552 8.839 1.00 0.00 H new ATOM 0 HD11 LEU A 28 17.507 8.674 8.843 1.00 0.00 H new ATOM 0 HD12 LEU A 28 15.950 8.826 7.994 1.00 0.00 H new ATOM 0 HD13 LEU A 28 16.134 9.477 9.641 1.00 0.00 H new ATOM 0 HD21 LEU A 28 17.758 7.089 10.717 1.00 0.00 H new ATOM 0 HD22 LEU A 28 16.394 7.829 11.589 1.00 0.00 H new ATOM 0 HD23 LEU A 28 16.384 6.085 11.236 1.00 0.00 H new ATOM 360 N GLU A 29 11.282 6.765 8.013 1.00 0.00 N ATOM 361 CA GLU A 29 9.862 6.573 8.285 1.00 0.00 C ATOM 362 C GLU A 29 9.194 5.787 7.161 1.00 0.00 C ATOM 363 O GLU A 29 8.312 4.963 7.404 1.00 0.00 O ATOM 364 CB GLU A 29 9.167 7.925 8.461 1.00 0.00 C ATOM 365 CG GLU A 29 9.830 8.821 9.493 1.00 0.00 C ATOM 366 CD GLU A 29 8.945 9.977 9.916 1.00 0.00 C ATOM 367 OE1 GLU A 29 7.709 9.800 9.939 1.00 0.00 O ATOM 368 OE2 GLU A 29 9.487 11.059 10.224 1.00 0.00 O ATOM 0 H GLU A 29 11.493 7.065 7.061 1.00 0.00 H new ATOM 0 HA GLU A 29 9.769 6.002 9.209 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.149 8.442 7.502 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.130 7.756 8.752 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.091 8.228 10.370 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.762 9.212 9.084 1.00 0.00 H new ATOM 375 N ARG A 30 9.621 6.048 5.930 1.00 0.00 N ATOM 376 CA ARG A 30 9.063 5.367 4.768 1.00 0.00 C ATOM 377 C ARG A 30 9.232 3.855 4.890 1.00 0.00 C ATOM 378 O ARG A 30 10.298 3.368 5.269 1.00 0.00 O ATOM 379 CB ARG A 30 9.737 5.864 3.487 1.00 0.00 C ATOM 380 CG ARG A 30 11.183 5.419 3.348 1.00 0.00 C ATOM 381 CD ARG A 30 11.834 6.018 2.111 1.00 0.00 C ATOM 382 NE ARG A 30 13.153 5.447 1.855 1.00 0.00 N ATOM 383 CZ ARG A 30 13.953 5.853 0.875 1.00 0.00 C ATOM 384 NH1 ARG A 30 13.569 6.829 0.063 1.00 0.00 N ATOM 385 NH2 ARG A 30 15.139 5.284 0.706 1.00 0.00 N ATOM 0 H ARG A 30 10.351 6.726 5.712 1.00 0.00 H new ATOM 0 HA ARG A 30 7.998 5.594 4.722 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.171 5.506 2.627 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.697 6.953 3.464 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.743 5.716 4.235 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.226 4.331 3.293 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.192 5.850 1.246 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.924 7.097 2.236 1.00 0.00 H new ATOM 0 HE ARG A 30 13.478 4.695 2.462 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.658 7.270 0.190 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.185 7.139 -0.689 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.438 4.534 1.329 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.752 5.597 -0.047 1.00 0.00 H new ATOM 399 N LEU A 31 8.174 3.119 4.569 1.00 0.00 N ATOM 400 CA LEU A 31 8.205 1.663 4.643 1.00 0.00 C ATOM 401 C LEU A 31 8.400 1.051 3.260 1.00 0.00 C ATOM 402 O LEU A 31 7.449 0.919 2.488 1.00 0.00 O ATOM 403 CB LEU A 31 6.911 1.137 5.268 1.00 0.00 C ATOM 404 CG LEU A 31 6.910 0.995 6.790 1.00 0.00 C ATOM 405 CD1 LEU A 31 7.050 2.357 7.453 1.00 0.00 C ATOM 406 CD2 LEU A 31 5.641 0.299 7.260 1.00 0.00 C ATOM 0 H LEU A 31 7.284 3.507 4.255 1.00 0.00 H new ATOM 0 HA LEU A 31 9.048 1.374 5.270 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.097 1.804 4.985 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.691 0.163 4.832 1.00 0.00 H new ATOM 0 HG LEU A 31 7.764 0.383 7.079 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.047 2.236 8.536 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.987 2.819 7.142 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.216 2.993 7.157 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.658 0.207 8.346 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.772 0.884 6.959 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.583 -0.693 6.812 1.00 0.00 H new ATOM 418 N CYS A 32 9.637 0.676 2.953 1.00 0.00 N ATOM 419 CA CYS A 32 9.957 0.076 1.663 1.00 0.00 C ATOM 420 C CYS A 32 9.322 -1.304 1.533 1.00 0.00 C ATOM 421 O CYS A 32 9.870 -2.299 2.007 1.00 0.00 O ATOM 422 CB CYS A 32 11.472 -0.028 1.487 1.00 0.00 C ATOM 423 SG CYS A 32 12.305 -0.958 2.795 1.00 0.00 S ATOM 0 H CYS A 32 10.435 0.777 3.580 1.00 0.00 H new ATOM 0 HA CYS A 32 9.551 0.718 0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.684 -0.501 0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.892 0.977 1.446 1.00 0.00 H new ATOM 0 HG CYS A 32 11.611 -2.019 3.082 1.00 0.00 H new ATOM 429 N VAL A 33 8.160 -1.357 0.888 1.00 0.00 N ATOM 430 CA VAL A 33 7.449 -2.616 0.696 1.00 0.00 C ATOM 431 C VAL A 33 7.117 -2.840 -0.775 1.00 0.00 C ATOM 432 O VAL A 33 6.229 -2.193 -1.327 1.00 0.00 O ATOM 433 CB VAL A 33 6.147 -2.655 1.517 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.385 -3.944 1.248 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.447 -2.503 3.000 1.00 0.00 C ATOM 0 H VAL A 33 7.692 -0.543 0.490 1.00 0.00 H new ATOM 0 HA VAL A 33 8.111 -3.410 1.041 1.00 0.00 H new ATOM 0 HB VAL A 33 5.519 -1.819 1.210 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.468 -3.954 1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.137 -4.006 0.188 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.004 -4.797 1.526 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.515 -2.533 3.565 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.095 -3.317 3.325 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.946 -1.550 3.174 1.00 0.00 H new ATOM 445 N ASN A 34 7.838 -3.763 -1.405 1.00 0.00 N ATOM 446 CA ASN A 34 7.619 -4.073 -2.813 1.00 0.00 C ATOM 447 C ASN A 34 7.884 -2.851 -3.687 1.00 0.00 C ATOM 448 O ASN A 34 7.280 -2.690 -4.746 1.00 0.00 O ATOM 449 CB ASN A 34 6.189 -4.571 -3.031 1.00 0.00 C ATOM 450 CG ASN A 34 5.881 -5.817 -2.224 1.00 0.00 C ATOM 451 OD1 ASN A 34 6.783 -6.469 -1.698 1.00 0.00 O ATOM 452 ND2 ASN A 34 4.600 -6.154 -2.122 1.00 0.00 N ATOM 0 H ASN A 34 8.578 -4.308 -0.963 1.00 0.00 H new ATOM 0 HA ASN A 34 8.317 -4.860 -3.099 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.487 -3.783 -2.759 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.038 -4.781 -4.090 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.331 -6.982 -1.591 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.885 -5.584 -2.575 1.00 0.00 H new ATOM 459 N GLY A 35 8.792 -1.992 -3.234 1.00 0.00 N ATOM 460 CA GLY A 35 9.121 -0.795 -3.986 1.00 0.00 C ATOM 461 C GLY A 35 8.298 0.404 -3.558 1.00 0.00 C ATOM 462 O GLY A 35 8.744 1.546 -3.676 1.00 0.00 O ATOM 0 H GLY A 35 9.306 -2.104 -2.360 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.180 -0.569 -3.858 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.961 -0.981 -5.048 1.00 0.00 H new ATOM 466 N HIS A 36 7.093 0.145 -3.059 1.00 0.00 N ATOM 467 CA HIS A 36 6.206 1.213 -2.613 1.00 0.00 C ATOM 468 C HIS A 36 6.512 1.607 -1.171 1.00 0.00 C ATOM 469 O HIS A 36 6.936 0.776 -0.367 1.00 0.00 O ATOM 470 CB HIS A 36 4.746 0.776 -2.735 1.00 0.00 C ATOM 471 CG HIS A 36 4.367 0.331 -4.114 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.551 1.113 -5.235 1.00 0.00 N ATOM 473 CD2 HIS A 36 3.814 -0.825 -4.551 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.125 0.459 -6.300 1.00 0.00 C ATOM 475 NE2 HIS A 36 3.674 -0.720 -5.913 1.00 0.00 N ATOM 0 H HIS A 36 6.709 -0.794 -2.954 1.00 0.00 H new ATOM 0 HA HIS A 36 6.373 2.081 -3.252 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.560 -0.039 -2.035 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.102 1.604 -2.439 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.535 -1.672 -3.942 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.143 0.826 -7.316 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.285 -1.436 -6.526 1.00 0.00 H new ATOM 483 N PHE A 37 6.296 2.878 -0.851 1.00 0.00 N ATOM 484 CA PHE A 37 6.550 3.382 0.494 1.00 0.00 C ATOM 485 C PHE A 37 5.248 3.781 1.181 1.00 0.00 C ATOM 486 O PHE A 37 4.315 4.263 0.538 1.00 0.00 O ATOM 487 CB PHE A 37 7.499 4.581 0.440 1.00 0.00 C ATOM 488 CG PHE A 37 8.893 4.224 0.007 1.00 0.00 C ATOM 489 CD1 PHE A 37 9.817 3.750 0.924 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.278 4.363 -1.316 1.00 0.00 C ATOM 491 CE1 PHE A 37 11.100 3.421 0.528 1.00 0.00 C ATOM 492 CE2 PHE A 37 10.559 4.036 -1.718 1.00 0.00 C ATOM 493 CZ PHE A 37 11.471 3.563 -0.795 1.00 0.00 C ATOM 0 H PHE A 37 5.946 3.578 -1.505 1.00 0.00 H new ATOM 0 HA PHE A 37 7.015 2.584 1.072 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.093 5.325 -0.246 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.541 5.046 1.425 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.532 3.636 1.959 1.00 0.00 H new ATOM 0 HD2 PHE A 37 8.569 4.731 -2.042 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.812 3.053 1.252 1.00 0.00 H new ATOM 0 HE2 PHE A 37 10.847 4.150 -2.753 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.472 3.305 -1.107 1.00 0.00 H new ATOM 503 N PHE A 38 5.191 3.575 2.493 1.00 0.00 N ATOM 504 CA PHE A 38 4.003 3.910 3.268 1.00 0.00 C ATOM 505 C PHE A 38 4.383 4.389 4.666 1.00 0.00 C ATOM 506 O PHE A 38 5.505 4.172 5.125 1.00 0.00 O ATOM 507 CB PHE A 38 3.073 2.699 3.367 1.00 0.00 C ATOM 508 CG PHE A 38 2.957 1.926 2.085 1.00 0.00 C ATOM 509 CD1 PHE A 38 4.066 1.305 1.532 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.740 1.821 1.431 1.00 0.00 C ATOM 511 CE1 PHE A 38 3.963 0.592 0.352 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.631 1.109 0.251 1.00 0.00 C ATOM 513 CZ PHE A 38 2.744 0.495 -0.290 1.00 0.00 C ATOM 0 H PHE A 38 5.954 3.178 3.041 1.00 0.00 H new ATOM 0 HA PHE A 38 3.482 4.718 2.755 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.437 2.035 4.151 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.082 3.036 3.670 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.022 1.379 2.029 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.867 2.301 1.848 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.835 0.111 -0.067 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.676 1.033 -0.248 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.661 -0.060 -1.213 1.00 0.00 H new ATOM 523 N HIS A 39 3.440 5.042 5.339 1.00 0.00 N ATOM 524 CA HIS A 39 3.676 5.553 6.685 1.00 0.00 C ATOM 525 C HIS A 39 3.561 4.435 7.717 1.00 0.00 C ATOM 526 O HIS A 39 2.729 3.538 7.584 1.00 0.00 O ATOM 527 CB HIS A 39 2.683 6.668 7.011 1.00 0.00 C ATOM 528 CG HIS A 39 3.040 7.987 6.396 1.00 0.00 C ATOM 529 ND1 HIS A 39 2.099 8.872 5.914 1.00 0.00 N ATOM 530 CD2 HIS A 39 4.244 8.569 6.188 1.00 0.00 C ATOM 531 CE1 HIS A 39 2.708 9.941 5.435 1.00 0.00 C ATOM 532 NE2 HIS A 39 4.011 9.783 5.589 1.00 0.00 N ATOM 0 H HIS A 39 2.506 5.230 4.974 1.00 0.00 H new ATOM 0 HA HIS A 39 4.688 5.956 6.723 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.692 6.373 6.667 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.623 6.785 8.093 1.00 0.00 H new ATOM 0 HD2 HIS A 39 5.208 8.156 6.445 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.224 10.799 4.992 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.727 10.453 5.309 1.00 0.00 H new ATOM 540 N ARG A 40 4.402 4.496 8.744 1.00 0.00 N ATOM 541 CA ARG A 40 4.395 3.489 9.798 1.00 0.00 C ATOM 542 C ARG A 40 3.063 3.489 10.542 1.00 0.00 C ATOM 543 O ARG A 40 2.738 2.538 11.254 1.00 0.00 O ATOM 544 CB ARG A 40 5.541 3.740 10.780 1.00 0.00 C ATOM 545 CG ARG A 40 6.875 3.181 10.315 1.00 0.00 C ATOM 546 CD ARG A 40 7.921 3.245 11.418 1.00 0.00 C ATOM 547 NE ARG A 40 9.264 2.968 10.916 1.00 0.00 N ATOM 548 CZ ARG A 40 10.322 2.798 11.701 1.00 0.00 C ATOM 549 NH1 ARG A 40 10.193 2.876 13.018 1.00 0.00 N ATOM 550 NH2 ARG A 40 11.511 2.549 11.169 1.00 0.00 N ATOM 0 H ARG A 40 5.097 5.232 8.869 1.00 0.00 H new ATOM 0 HA ARG A 40 4.531 2.512 9.334 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.642 4.813 10.940 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.287 3.297 11.743 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.746 2.147 9.994 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.224 3.742 9.448 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.903 4.233 11.878 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.670 2.526 12.198 1.00 0.00 H new ATOM 0 HE ARG A 40 9.397 2.901 9.907 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.280 3.067 13.431 1.00 0.00 H new ATOM 0 HH12 ARG A 40 11.007 2.745 13.619 1.00 0.00 H new ATOM 0 HH21 ARG A 40 11.614 2.488 10.156 1.00 0.00 H new ATOM 0 HH22 ARG A 40 12.323 2.419 11.773 1.00 0.00 H new ATOM 564 N SER A 41 2.297 4.561 10.373 1.00 0.00 N ATOM 565 CA SER A 41 1.002 4.687 11.032 1.00 0.00 C ATOM 566 C SER A 41 -0.119 4.187 10.127 1.00 0.00 C ATOM 567 O SER A 41 -1.024 3.480 10.572 1.00 0.00 O ATOM 568 CB SER A 41 0.745 6.144 11.425 1.00 0.00 C ATOM 569 OG SER A 41 -0.092 6.225 12.565 1.00 0.00 O ATOM 0 H SER A 41 2.550 5.355 9.785 1.00 0.00 H new ATOM 0 HA SER A 41 1.019 4.073 11.933 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.693 6.641 11.630 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.282 6.672 10.592 1.00 0.00 H new ATOM 0 HG SER A 41 -0.239 7.166 12.796 1.00 0.00 H new ATOM 575 N CYS A 42 -0.053 4.560 8.853 1.00 0.00 N ATOM 576 CA CYS A 42 -1.062 4.151 7.883 1.00 0.00 C ATOM 577 C CYS A 42 -0.990 2.649 7.623 1.00 0.00 C ATOM 578 O CYS A 42 -1.998 1.947 7.695 1.00 0.00 O ATOM 579 CB CYS A 42 -0.877 4.916 6.571 1.00 0.00 C ATOM 580 SG CYS A 42 -1.158 6.711 6.710 1.00 0.00 S ATOM 0 H CYS A 42 0.689 5.145 8.468 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.043 4.383 8.297 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.135 4.745 6.203 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.561 4.509 5.826 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.976 7.270 5.550 1.00 0.00 H new ATOM 585 N PHE A 43 0.210 2.164 7.322 1.00 0.00 N ATOM 586 CA PHE A 43 0.415 0.745 7.051 1.00 0.00 C ATOM 587 C PHE A 43 -0.142 -0.111 8.184 1.00 0.00 C ATOM 588 O PHE A 43 0.501 -0.283 9.220 1.00 0.00 O ATOM 589 CB PHE A 43 1.904 0.451 6.858 1.00 0.00 C ATOM 590 CG PHE A 43 2.171 -0.828 6.117 1.00 0.00 C ATOM 591 CD1 PHE A 43 2.134 -2.046 6.776 1.00 0.00 C ATOM 592 CD2 PHE A 43 2.459 -0.812 4.762 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.379 -3.225 6.097 1.00 0.00 C ATOM 594 CE2 PHE A 43 2.705 -1.987 4.078 1.00 0.00 C ATOM 595 CZ PHE A 43 2.666 -3.195 4.746 1.00 0.00 C ATOM 0 H PHE A 43 1.055 2.732 7.259 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.119 0.495 6.134 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.362 1.278 6.316 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.386 0.404 7.834 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.911 -2.075 7.832 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.492 0.130 4.234 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.346 -4.168 6.622 1.00 0.00 H new ATOM 0 HE2 PHE A 43 2.928 -1.961 3.022 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.859 -4.114 4.213 1.00 0.00 H new ATOM 605 N ARG A 44 -1.342 -0.644 7.980 1.00 0.00 N ATOM 606 CA ARG A 44 -1.987 -1.481 8.985 1.00 0.00 C ATOM 607 C ARG A 44 -2.692 -2.668 8.333 1.00 0.00 C ATOM 608 O ARG A 44 -2.723 -2.788 7.108 1.00 0.00 O ATOM 609 CB ARG A 44 -2.992 -0.660 9.795 1.00 0.00 C ATOM 610 CG ARG A 44 -2.389 0.579 10.437 1.00 0.00 C ATOM 611 CD ARG A 44 -3.466 1.549 10.897 1.00 0.00 C ATOM 612 NE ARG A 44 -2.937 2.565 11.803 1.00 0.00 N ATOM 613 CZ ARG A 44 -3.703 3.360 12.542 1.00 0.00 C ATOM 614 NH1 ARG A 44 -5.023 3.257 12.483 1.00 0.00 N ATOM 615 NH2 ARG A 44 -3.147 4.261 13.342 1.00 0.00 N ATOM 0 H ARG A 44 -1.887 -0.511 7.128 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.215 -1.861 9.654 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.812 -0.359 9.143 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.420 -1.291 10.574 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.774 0.286 11.288 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.731 1.076 9.724 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.912 2.034 10.029 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.262 0.997 11.397 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.925 2.670 11.872 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.454 2.566 11.869 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.608 3.869 13.052 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.131 4.343 13.390 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.735 4.871 13.909 1.00 0.00 H new ATOM 629 N CYS A 45 -3.255 -3.542 9.161 1.00 0.00 N ATOM 630 CA CYS A 45 -3.958 -4.719 8.667 1.00 0.00 C ATOM 631 C CYS A 45 -5.066 -4.323 7.695 1.00 0.00 C ATOM 632 O CYS A 45 -5.457 -3.158 7.624 1.00 0.00 O ATOM 633 CB CYS A 45 -4.548 -5.514 9.834 1.00 0.00 C ATOM 634 SG CYS A 45 -5.205 -7.146 9.365 1.00 0.00 S ATOM 0 H CYS A 45 -3.238 -3.457 10.177 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.240 -5.344 8.137 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.778 -5.649 10.594 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.347 -4.930 10.290 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.900 -8.016 10.281 1.00 0.00 H new ATOM 639 N HIS A 46 -5.568 -5.302 6.948 1.00 0.00 N ATOM 640 CA HIS A 46 -6.632 -5.056 5.981 1.00 0.00 C ATOM 641 C HIS A 46 -7.984 -5.493 6.537 1.00 0.00 C ATOM 642 O HIS A 46 -9.015 -5.345 5.881 1.00 0.00 O ATOM 643 CB HIS A 46 -6.343 -5.796 4.674 1.00 0.00 C ATOM 644 CG HIS A 46 -7.481 -5.760 3.701 1.00 0.00 C ATOM 645 ND1 HIS A 46 -8.597 -6.521 3.617 1.00 0.00 N flip ATOM 646 CD2 HIS A 46 -7.551 -4.862 2.658 1.00 0.00 C flip ATOM 647 CE1 HIS A 46 -9.315 -6.072 2.535 1.00 0.00 C flip ATOM 648 NE2 HIS A 46 -8.662 -5.070 1.974 1.00 0.00 N flip ATOM 0 H HIS A 46 -5.255 -6.272 6.994 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.669 -3.985 5.784 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.461 -5.358 4.206 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.102 -6.835 4.900 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.813 -4.106 2.435 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.259 -6.473 2.198 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -8.964 -4.546 1.153 1.00 0.00 H new ATOM 656 N THR A 47 -7.972 -6.033 7.752 1.00 0.00 N ATOM 657 CA THR A 47 -9.196 -6.492 8.396 1.00 0.00 C ATOM 658 C THR A 47 -9.433 -5.760 9.712 1.00 0.00 C ATOM 659 O THR A 47 -10.562 -5.383 10.030 1.00 0.00 O ATOM 660 CB THR A 47 -9.153 -8.008 8.667 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.300 -8.729 7.438 1.00 0.00 O ATOM 662 CG2 THR A 47 -10.253 -8.416 9.635 1.00 0.00 C ATOM 0 H THR A 47 -7.128 -6.163 8.309 1.00 0.00 H new ATOM 0 HA THR A 47 -10.015 -6.275 7.710 1.00 0.00 H new ATOM 0 HB THR A 47 -8.189 -8.248 9.116 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.270 -9.692 7.618 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.203 -9.491 9.811 1.00 0.00 H new ATOM 0 HG22 THR A 47 -10.122 -7.887 10.579 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.224 -8.163 9.210 1.00 0.00 H new ATOM 670 N CYS A 48 -8.363 -5.559 10.474 1.00 0.00 N ATOM 671 CA CYS A 48 -8.455 -4.871 11.756 1.00 0.00 C ATOM 672 C CYS A 48 -7.725 -3.532 11.707 1.00 0.00 C ATOM 673 O CYS A 48 -7.742 -2.770 12.673 1.00 0.00 O ATOM 674 CB CYS A 48 -7.871 -5.743 12.869 1.00 0.00 C ATOM 675 SG CYS A 48 -6.132 -6.218 12.607 1.00 0.00 S ATOM 0 H CYS A 48 -7.422 -5.863 10.226 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.508 -4.683 11.966 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.952 -5.208 13.815 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.473 -6.647 12.962 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.984 -6.675 11.399 1.00 0.00 H new ATOM 680 N GLU A 49 -7.085 -3.254 10.576 1.00 0.00 N ATOM 681 CA GLU A 49 -6.348 -2.007 10.403 1.00 0.00 C ATOM 682 C GLU A 49 -5.444 -1.738 11.602 1.00 0.00 C ATOM 683 O GLU A 49 -5.477 -0.656 12.187 1.00 0.00 O ATOM 684 CB GLU A 49 -7.317 -0.839 10.208 1.00 0.00 C ATOM 685 CG GLU A 49 -8.227 -0.997 9.001 1.00 0.00 C ATOM 686 CD GLU A 49 -9.069 0.236 8.740 1.00 0.00 C ATOM 687 OE1 GLU A 49 -8.546 1.197 8.139 1.00 0.00 O ATOM 688 OE2 GLU A 49 -10.253 0.240 9.138 1.00 0.00 O ATOM 0 H GLU A 49 -7.062 -3.874 9.767 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.724 -2.104 9.515 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.930 -0.733 11.103 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.745 0.083 10.103 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.622 -1.212 8.120 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -8.883 -1.854 9.155 1.00 0.00 H new ATOM 695 N ALA A 50 -4.637 -2.731 11.962 1.00 0.00 N ATOM 696 CA ALA A 50 -3.723 -2.601 13.090 1.00 0.00 C ATOM 697 C ALA A 50 -2.298 -2.343 12.615 1.00 0.00 C ATOM 698 O ALA A 50 -1.864 -2.881 11.596 1.00 0.00 O ATOM 699 CB ALA A 50 -3.774 -3.851 13.957 1.00 0.00 C ATOM 0 H ALA A 50 -4.598 -3.634 11.489 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.040 -1.745 13.686 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.087 -3.740 14.796 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.787 -3.991 14.334 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.485 -4.718 13.363 1.00 0.00 H new ATOM 705 N THR A 51 -1.572 -1.514 13.359 1.00 0.00 N ATOM 706 CA THR A 51 -0.196 -1.182 13.012 1.00 0.00 C ATOM 707 C THR A 51 0.633 -2.441 12.786 1.00 0.00 C ATOM 708 O THR A 51 1.128 -3.049 13.736 1.00 0.00 O ATOM 709 CB THR A 51 0.471 -0.332 14.111 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.360 0.788 14.435 1.00 0.00 O ATOM 711 CG2 THR A 51 1.839 0.158 13.660 1.00 0.00 C ATOM 0 H THR A 51 -1.915 -1.060 14.206 1.00 0.00 H new ATOM 0 HA THR A 51 -0.233 -0.604 12.088 1.00 0.00 H new ATOM 0 HB THR A 51 0.600 -0.956 14.995 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.070 1.322 15.135 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.291 0.756 14.452 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.478 -0.698 13.442 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.730 0.767 12.763 1.00 0.00 H new ATOM 719 N LEU A 52 0.782 -2.827 11.524 1.00 0.00 N ATOM 720 CA LEU A 52 1.553 -4.015 11.173 1.00 0.00 C ATOM 721 C LEU A 52 3.044 -3.780 11.392 1.00 0.00 C ATOM 722 O LEU A 52 3.738 -3.271 10.513 1.00 0.00 O ATOM 723 CB LEU A 52 1.294 -4.402 9.716 1.00 0.00 C ATOM 724 CG LEU A 52 -0.164 -4.663 9.339 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.296 -4.891 7.841 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.710 -5.854 10.112 1.00 0.00 C ATOM 0 H LEU A 52 0.379 -2.335 10.726 1.00 0.00 H new ATOM 0 HA LEU A 52 1.234 -4.831 11.821 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.677 -3.607 9.076 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.872 -5.298 9.491 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.751 -3.783 9.605 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.341 -5.075 7.592 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.054 -4.008 7.306 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.304 -5.753 7.550 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.749 -6.025 9.831 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.120 -6.741 9.879 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.652 -5.651 11.181 1.00 0.00 H new ATOM 738 N TRP A 53 3.530 -4.158 12.569 1.00 0.00 N ATOM 739 CA TRP A 53 4.940 -3.991 12.903 1.00 0.00 C ATOM 740 C TRP A 53 5.825 -4.761 11.929 1.00 0.00 C ATOM 741 O TRP A 53 5.401 -5.734 11.304 1.00 0.00 O ATOM 742 CB TRP A 53 5.205 -4.461 14.334 1.00 0.00 C ATOM 743 CG TRP A 53 4.117 -4.087 15.294 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.032 -4.841 15.637 1.00 0.00 C ATOM 745 CD2 TRP A 53 4.008 -2.865 16.032 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.255 -4.162 16.544 1.00 0.00 N ATOM 747 CE2 TRP A 53 2.833 -2.947 16.804 1.00 0.00 C ATOM 748 CE3 TRP A 53 4.790 -1.710 16.118 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.422 -1.919 17.647 1.00 0.00 C ATOM 750 CZ3 TRP A 53 4.382 -0.690 16.956 1.00 0.00 C ATOM 751 CH2 TRP A 53 3.207 -0.799 17.712 1.00 0.00 C ATOM 0 H TRP A 53 2.969 -4.582 13.308 1.00 0.00 H new ATOM 0 HA TRP A 53 5.183 -2.931 12.825 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.325 -5.544 14.336 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.147 -4.035 14.680 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.816 -5.827 15.252 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.388 -4.506 16.957 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.697 -1.616 15.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.516 -2.002 18.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 4.979 0.207 17.030 1.00 0.00 H new ATOM 0 HH2 TRP A 53 2.915 0.016 18.358 1.00 0.00 H new ATOM 762 N PRO A 54 7.084 -4.319 11.795 1.00 0.00 N ATOM 763 CA PRO A 54 8.054 -4.954 10.898 1.00 0.00 C ATOM 764 C PRO A 54 8.487 -6.330 11.393 1.00 0.00 C ATOM 765 O PRO A 54 9.474 -6.889 10.918 1.00 0.00 O ATOM 766 CB PRO A 54 9.238 -3.984 10.914 1.00 0.00 C ATOM 767 CG PRO A 54 9.128 -3.272 12.218 1.00 0.00 C ATOM 768 CD PRO A 54 7.657 -3.165 12.508 1.00 0.00 C ATOM 0 HA PRO A 54 7.639 -5.127 9.905 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.186 -4.515 10.832 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.190 -3.287 10.077 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.642 -3.821 13.007 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.588 -2.285 12.164 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.454 -3.212 13.578 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.244 -2.224 12.146 1.00 0.00 H new ATOM 776 N GLY A 55 7.740 -6.870 12.352 1.00 0.00 N ATOM 777 CA GLY A 55 8.063 -8.177 12.894 1.00 0.00 C ATOM 778 C GLY A 55 6.837 -8.915 13.396 1.00 0.00 C ATOM 779 O GLY A 55 6.921 -9.707 14.334 1.00 0.00 O ATOM 0 H GLY A 55 6.918 -6.426 12.762 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.554 -8.774 12.126 1.00 0.00 H new ATOM 0 HA3 GLY A 55 8.775 -8.062 13.712 1.00 0.00 H new ATOM 783 N GLY A 56 5.694 -8.654 12.770 1.00 0.00 N ATOM 784 CA GLY A 56 4.462 -9.306 13.173 1.00 0.00 C ATOM 785 C GLY A 56 3.370 -9.180 12.129 1.00 0.00 C ATOM 786 O GLY A 56 2.231 -8.837 12.450 1.00 0.00 O ATOM 0 H GLY A 56 5.599 -8.003 11.991 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.658 -10.361 13.363 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.115 -8.872 14.111 1.00 0.00 H new ATOM 790 N TYR A 57 3.717 -9.455 10.877 1.00 0.00 N ATOM 791 CA TYR A 57 2.759 -9.366 9.782 1.00 0.00 C ATOM 792 C TYR A 57 3.209 -10.212 8.594 1.00 0.00 C ATOM 793 O TYR A 57 4.342 -10.689 8.553 1.00 0.00 O ATOM 794 CB TYR A 57 2.582 -7.910 9.347 1.00 0.00 C ATOM 795 CG TYR A 57 3.678 -7.414 8.432 1.00 0.00 C ATOM 796 CD1 TYR A 57 4.963 -7.190 8.912 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.429 -7.170 7.087 1.00 0.00 C ATOM 798 CE1 TYR A 57 5.967 -6.736 8.079 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.428 -6.717 6.247 1.00 0.00 C ATOM 800 CZ TYR A 57 5.695 -6.501 6.748 1.00 0.00 C ATOM 801 OH TYR A 57 6.693 -6.050 5.915 1.00 0.00 O ATOM 0 H TYR A 57 4.655 -9.741 10.595 1.00 0.00 H new ATOM 0 HA TYR A 57 1.803 -9.750 10.138 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.622 -7.805 8.841 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.546 -7.277 10.233 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.180 -7.374 9.954 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.438 -7.337 6.692 1.00 0.00 H new ATOM 0 HE1 TYR A 57 6.960 -6.566 8.468 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.218 -6.533 5.204 1.00 0.00 H new ATOM 0 HH TYR A 57 6.337 -5.936 5.009 1.00 0.00 H new ATOM 811 N GLU A 58 2.312 -10.391 7.630 1.00 0.00 N ATOM 812 CA GLU A 58 2.617 -11.179 6.441 1.00 0.00 C ATOM 813 C GLU A 58 1.721 -10.772 5.274 1.00 0.00 C ATOM 814 O GLU A 58 0.592 -10.324 5.473 1.00 0.00 O ATOM 815 CB GLU A 58 2.445 -12.671 6.733 1.00 0.00 C ATOM 816 CG GLU A 58 3.453 -13.215 7.732 1.00 0.00 C ATOM 817 CD GLU A 58 3.316 -14.710 7.944 1.00 0.00 C ATOM 818 OE1 GLU A 58 2.316 -15.132 8.563 1.00 0.00 O ATOM 819 OE2 GLU A 58 4.207 -15.459 7.491 1.00 0.00 O ATOM 0 H GLU A 58 1.369 -10.002 7.648 1.00 0.00 H new ATOM 0 HA GLU A 58 3.654 -10.987 6.165 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.439 -12.845 7.114 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.533 -13.228 5.800 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.461 -12.992 7.383 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.326 -12.703 8.686 1.00 0.00 H new ATOM 826 N GLN A 59 2.234 -10.932 4.059 1.00 0.00 N ATOM 827 CA GLN A 59 1.481 -10.580 2.861 1.00 0.00 C ATOM 828 C GLN A 59 0.960 -11.829 2.159 1.00 0.00 C ATOM 829 O GLN A 59 1.734 -12.612 1.606 1.00 0.00 O ATOM 830 CB GLN A 59 2.356 -9.770 1.902 1.00 0.00 C ATOM 831 CG GLN A 59 1.666 -9.425 0.592 1.00 0.00 C ATOM 832 CD GLN A 59 2.645 -9.236 -0.550 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.856 -9.370 -0.374 1.00 0.00 O ATOM 834 NE2 GLN A 59 2.123 -8.924 -1.731 1.00 0.00 N ATOM 0 H GLN A 59 3.167 -11.303 3.878 1.00 0.00 H new ATOM 0 HA GLN A 59 0.628 -9.973 3.164 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.663 -8.848 2.395 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.264 -10.334 1.687 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.963 -10.218 0.336 1.00 0.00 H new ATOM 0 HG3 GLN A 59 1.084 -8.513 0.721 1.00 0.00 H new ATOM 0 HE21 GLN A 59 1.113 -8.823 -1.832 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.732 -8.786 -2.537 1.00 0.00 H new ATOM 843 N HIS A 60 -0.357 -12.011 2.184 1.00 0.00 N ATOM 844 CA HIS A 60 -0.982 -13.166 1.550 1.00 0.00 C ATOM 845 C HIS A 60 -0.904 -13.059 0.030 1.00 0.00 C ATOM 846 O HIS A 60 -1.402 -12.110 -0.576 1.00 0.00 O ATOM 847 CB HIS A 60 -2.441 -13.289 1.990 1.00 0.00 C ATOM 848 CG HIS A 60 -2.979 -14.684 1.898 1.00 0.00 C ATOM 849 ND1 HIS A 60 -3.723 -15.134 0.828 1.00 0.00 N ATOM 850 CD2 HIS A 60 -2.875 -15.731 2.749 1.00 0.00 C ATOM 851 CE1 HIS A 60 -4.055 -16.397 1.026 1.00 0.00 C ATOM 852 NE2 HIS A 60 -3.553 -16.783 2.185 1.00 0.00 N ATOM 0 H HIS A 60 -1.012 -11.373 2.637 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.440 -14.059 1.863 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.532 -12.940 3.019 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.054 -12.631 1.375 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -3.977 -14.578 0.011 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.355 -15.738 3.696 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.638 -17.010 0.354 1.00 0.00 H new ATOM 860 N PRO A 61 -0.264 -14.055 -0.602 1.00 0.00 N ATOM 861 CA PRO A 61 -0.106 -14.095 -2.059 1.00 0.00 C ATOM 862 C PRO A 61 -1.425 -14.355 -2.778 1.00 0.00 C ATOM 863 O PRO A 61 -1.632 -13.896 -3.901 1.00 0.00 O ATOM 864 CB PRO A 61 0.862 -15.260 -2.278 1.00 0.00 C ATOM 865 CG PRO A 61 0.675 -16.137 -1.088 1.00 0.00 C ATOM 866 CD PRO A 61 0.354 -15.217 0.057 1.00 0.00 C ATOM 0 HA PRO A 61 0.251 -13.145 -2.457 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.637 -15.793 -3.202 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.892 -14.910 -2.354 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.131 -16.852 -1.253 1.00 0.00 H new ATOM 0 HG3 PRO A 61 1.576 -16.715 -0.884 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.326 -15.684 0.769 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.250 -14.936 0.610 1.00 0.00 H new ATOM 874 N GLY A 62 -2.316 -15.094 -2.123 1.00 0.00 N ATOM 875 CA GLY A 62 -3.604 -15.402 -2.716 1.00 0.00 C ATOM 876 C GLY A 62 -4.213 -14.211 -3.430 1.00 0.00 C ATOM 877 O GLY A 62 -4.572 -14.301 -4.605 1.00 0.00 O ATOM 0 H GLY A 62 -2.168 -15.485 -1.192 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.488 -16.225 -3.422 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.287 -15.743 -1.938 1.00 0.00 H new ATOM 881 N ASP A 63 -4.330 -13.094 -2.721 1.00 0.00 N ATOM 882 CA ASP A 63 -4.901 -11.881 -3.294 1.00 0.00 C ATOM 883 C ASP A 63 -3.807 -10.871 -3.626 1.00 0.00 C ATOM 884 O ASP A 63 -3.762 -10.329 -4.730 1.00 0.00 O ATOM 885 CB ASP A 63 -5.909 -11.259 -2.327 1.00 0.00 C ATOM 886 CG ASP A 63 -5.513 -11.450 -0.876 1.00 0.00 C ATOM 887 OD1 ASP A 63 -4.305 -11.616 -0.608 1.00 0.00 O ATOM 888 OD2 ASP A 63 -6.411 -11.434 -0.008 1.00 0.00 O ATOM 0 H ASP A 63 -4.037 -13.003 -1.748 1.00 0.00 H new ATOM 0 HA ASP A 63 -5.414 -12.152 -4.217 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -6.001 -10.194 -2.538 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.890 -11.703 -2.494 1.00 0.00 H new ATOM 893 N GLY A 64 -2.926 -10.621 -2.662 1.00 0.00 N ATOM 894 CA GLY A 64 -1.845 -9.676 -2.872 1.00 0.00 C ATOM 895 C GLY A 64 -1.930 -8.482 -1.942 1.00 0.00 C ATOM 896 O GLY A 64 -1.676 -7.349 -2.350 1.00 0.00 O ATOM 0 H GLY A 64 -2.942 -11.056 -1.740 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -0.891 -10.181 -2.723 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.865 -9.330 -3.905 1.00 0.00 H new ATOM 900 N HIS A 65 -2.291 -8.736 -0.688 1.00 0.00 N ATOM 901 CA HIS A 65 -2.411 -7.672 0.303 1.00 0.00 C ATOM 902 C HIS A 65 -1.617 -8.010 1.562 1.00 0.00 C ATOM 903 O HIS A 65 -0.944 -9.039 1.626 1.00 0.00 O ATOM 904 CB HIS A 65 -3.880 -7.441 0.659 1.00 0.00 C ATOM 905 CG HIS A 65 -4.656 -6.750 -0.419 1.00 0.00 C ATOM 906 ND1 HIS A 65 -4.725 -5.378 -0.535 1.00 0.00 N ATOM 907 CD2 HIS A 65 -5.398 -7.250 -1.435 1.00 0.00 C ATOM 908 CE1 HIS A 65 -5.477 -5.063 -1.575 1.00 0.00 C ATOM 909 NE2 HIS A 65 -5.897 -6.181 -2.139 1.00 0.00 N ATOM 0 H HIS A 65 -2.505 -9.668 -0.334 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.002 -6.759 -0.129 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.349 -8.401 0.874 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.935 -6.848 1.572 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -5.566 -8.295 -1.652 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.709 -4.062 -1.907 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.495 -6.241 -2.963 1.00 0.00 H new ATOM 917 N PHE A 66 -1.700 -7.137 2.560 1.00 0.00 N ATOM 918 CA PHE A 66 -0.988 -7.341 3.816 1.00 0.00 C ATOM 919 C PHE A 66 -1.967 -7.510 4.975 1.00 0.00 C ATOM 920 O PHE A 66 -2.836 -6.667 5.195 1.00 0.00 O ATOM 921 CB PHE A 66 -0.051 -6.164 4.093 1.00 0.00 C ATOM 922 CG PHE A 66 1.119 -6.096 3.154 1.00 0.00 C ATOM 923 CD1 PHE A 66 1.017 -5.424 1.946 1.00 0.00 C ATOM 924 CD2 PHE A 66 2.322 -6.703 3.478 1.00 0.00 C ATOM 925 CE1 PHE A 66 2.091 -5.361 1.080 1.00 0.00 C ATOM 926 CE2 PHE A 66 3.400 -6.642 2.616 1.00 0.00 C ATOM 927 CZ PHE A 66 3.285 -5.969 1.415 1.00 0.00 C ATOM 0 H PHE A 66 -2.253 -6.281 2.523 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.398 -8.253 3.726 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.617 -5.235 4.023 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.318 -6.237 5.116 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.087 -4.944 1.679 1.00 0.00 H new ATOM 0 HD2 PHE A 66 2.418 -7.230 4.416 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.997 -4.836 0.141 1.00 0.00 H new ATOM 0 HE2 PHE A 66 4.332 -7.120 2.881 1.00 0.00 H new ATOM 0 HZ PHE A 66 4.126 -5.918 0.740 1.00 0.00 H new ATOM 937 N TYR A 67 -1.819 -8.606 5.711 1.00 0.00 N ATOM 938 CA TYR A 67 -2.691 -8.888 6.845 1.00 0.00 C ATOM 939 C TYR A 67 -1.878 -9.295 8.069 1.00 0.00 C ATOM 940 O TYR A 67 -0.724 -9.710 7.954 1.00 0.00 O ATOM 941 CB TYR A 67 -3.685 -9.995 6.488 1.00 0.00 C ATOM 942 CG TYR A 67 -4.393 -9.772 5.171 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.829 -10.197 3.975 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.628 -9.136 5.123 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.472 -9.994 2.769 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.279 -8.930 3.922 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.697 -9.360 2.748 1.00 0.00 C ATOM 948 OH TYR A 67 -6.342 -9.158 1.550 1.00 0.00 O ATOM 0 H TYR A 67 -1.104 -9.313 5.543 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.241 -7.978 7.083 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.157 -10.948 6.450 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.428 -10.074 7.281 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.871 -10.695 3.988 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.087 -8.797 6.040 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -4.018 -10.330 1.848 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.239 -8.435 3.903 1.00 0.00 H new ATOM 0 HH TYR A 67 -6.326 -9.986 1.026 1.00 0.00 H new ATOM 958 N CYS A 68 -2.487 -9.173 9.244 1.00 0.00 N ATOM 959 CA CYS A 68 -1.822 -9.528 10.492 1.00 0.00 C ATOM 960 C CYS A 68 -1.688 -11.042 10.626 1.00 0.00 C ATOM 961 O CYS A 68 -2.249 -11.799 9.832 1.00 0.00 O ATOM 962 CB CYS A 68 -2.598 -8.966 11.685 1.00 0.00 C ATOM 963 SG CYS A 68 -4.259 -9.683 11.896 1.00 0.00 S ATOM 0 H CYS A 68 -3.441 -8.831 9.358 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.823 -9.093 10.479 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -2.021 -9.139 12.594 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.692 -7.886 11.568 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.835 -9.147 12.931 1.00 0.00 H new ATOM 968 N LEU A 69 -0.943 -11.477 11.636 1.00 0.00 N ATOM 969 CA LEU A 69 -0.735 -12.901 11.875 1.00 0.00 C ATOM 970 C LEU A 69 -1.944 -13.518 12.571 1.00 0.00 C ATOM 971 O LEU A 69 -1.875 -14.638 13.077 1.00 0.00 O ATOM 972 CB LEU A 69 0.521 -13.118 12.721 1.00 0.00 C ATOM 973 CG LEU A 69 1.774 -12.369 12.267 1.00 0.00 C ATOM 974 CD1 LEU A 69 2.971 -12.766 13.118 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.051 -12.637 10.795 1.00 0.00 C ATOM 0 H LEU A 69 -0.473 -10.864 12.303 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.605 -13.391 10.910 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.299 -12.825 13.747 1.00 0.00 H new ATOM 0 HB3 LEU A 69 0.745 -14.185 12.736 1.00 0.00 H new ATOM 0 HG LEU A 69 1.602 -11.300 12.395 1.00 0.00 H new ATOM 0 HD11 LEU A 69 3.854 -12.223 12.780 1.00 0.00 H new ATOM 0 HD12 LEU A 69 2.772 -12.522 14.162 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.146 -13.838 13.023 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.946 -12.096 10.489 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.203 -13.706 10.642 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.203 -12.302 10.198 1.00 0.00 H new ATOM 987 N GLN A 70 -3.050 -12.781 12.590 1.00 0.00 N ATOM 988 CA GLN A 70 -4.274 -13.258 13.222 1.00 0.00 C ATOM 989 C GLN A 70 -5.439 -13.237 12.237 1.00 0.00 C ATOM 990 O GLN A 70 -6.497 -13.809 12.500 1.00 0.00 O ATOM 991 CB GLN A 70 -4.608 -12.401 14.444 1.00 0.00 C ATOM 992 CG GLN A 70 -5.867 -12.846 15.173 1.00 0.00 C ATOM 993 CD GLN A 70 -5.986 -12.237 16.556 1.00 0.00 C ATOM 994 OE1 GLN A 70 -5.983 -11.015 16.711 1.00 0.00 O ATOM 995 NE2 GLN A 70 -6.093 -13.087 17.570 1.00 0.00 N ATOM 0 H GLN A 70 -3.123 -11.852 12.175 1.00 0.00 H new ATOM 0 HA GLN A 70 -4.111 -14.287 13.542 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.768 -12.428 15.138 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.728 -11.364 14.129 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.741 -12.571 14.582 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.869 -13.933 15.257 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -6.091 -14.092 17.395 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -6.177 -12.735 18.524 1.00 0.00 H new ATOM 1004 N HIS A 71 -5.237 -12.573 11.103 1.00 0.00 N ATOM 1005 CA HIS A 71 -6.271 -12.477 10.079 1.00 0.00 C ATOM 1006 C HIS A 71 -5.762 -13.009 8.743 1.00 0.00 C ATOM 1007 O HIS A 71 -6.548 -13.318 7.846 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.731 -11.028 9.923 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.713 -10.595 10.968 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -8.093 -9.281 11.145 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -8.393 -11.310 11.894 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.964 -9.207 12.136 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -9.164 -10.425 12.607 1.00 0.00 N ATOM 0 H HIS A 71 -4.367 -12.094 10.870 1.00 0.00 H new ATOM 0 HA HIS A 71 -7.118 -13.086 10.394 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.860 -10.373 9.961 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -7.182 -10.903 8.939 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -8.339 -12.378 12.044 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.433 -8.304 12.499 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.789 -10.668 13.375 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.444 -13.112 8.616 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.830 -13.606 7.388 1.00 0.00 C ATOM 1023 C LEU A 72 -4.408 -14.963 6.997 1.00 0.00 C ATOM 1024 O LEU A 72 -4.234 -15.963 7.694 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.314 -13.715 7.561 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.523 -14.107 6.312 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -1.073 -12.868 5.554 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.326 -14.968 6.689 1.00 0.00 C ATOM 0 H LEU A 72 -3.780 -12.860 9.348 1.00 0.00 H new ATOM 0 HA LEU A 72 -4.049 -12.896 6.591 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.939 -12.756 7.918 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -2.109 -14.448 8.341 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.174 -14.689 5.660 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.512 -13.167 4.669 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.946 -12.289 5.252 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.438 -12.259 6.197 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.226 -15.238 5.789 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.326 -14.410 7.361 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.672 -15.873 7.188 1.00 0.00 H new ATOM 1040 N PRO A 73 -5.110 -15.001 5.856 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.725 -16.229 5.345 1.00 0.00 C ATOM 1042 C PRO A 73 -4.690 -17.236 4.856 1.00 0.00 C ATOM 1043 O PRO A 73 -3.489 -17.051 5.054 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.585 -15.737 4.178 1.00 0.00 C ATOM 1045 CG PRO A 73 -5.934 -14.473 3.735 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.358 -13.847 4.974 1.00 0.00 C ATOM 0 HA PRO A 73 -6.289 -16.753 6.117 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.616 -16.470 3.372 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.615 -15.564 4.491 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.154 -14.673 3.000 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.656 -13.808 3.261 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.439 -13.301 4.759 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -6.052 -13.138 5.426 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.162 -18.301 4.216 1.00 0.00 N ATOM 1055 CA GLN A 74 -4.276 -19.337 3.699 1.00 0.00 C ATOM 1056 C GLN A 74 -4.918 -20.065 2.523 1.00 0.00 C ATOM 1057 O GLN A 74 -6.113 -20.361 2.539 1.00 0.00 O ATOM 1058 CB GLN A 74 -3.925 -20.335 4.803 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.665 -19.974 5.572 1.00 0.00 C ATOM 1060 CD GLN A 74 -1.416 -20.051 4.716 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -1.427 -20.638 3.633 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -0.331 -19.456 5.196 1.00 0.00 N ATOM 0 H GLN A 74 -6.153 -18.469 4.043 1.00 0.00 H new ATOM 0 HA GLN A 74 -3.362 -18.857 3.350 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.760 -20.401 5.501 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -3.800 -21.324 4.361 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -2.765 -18.965 5.972 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.559 -20.646 6.424 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -0.367 -18.981 6.098 1.00 0.00 H new ATOM 0 HE22 GLN A 74 0.538 -19.474 4.663 1.00 0.00 H new