USER MOD reduce.3.24.130724 H: found=0, std=0, add=618, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 616 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 30 CYS SG : rot 140:sc= -1.1 USER MOD Set 1.2: A 42 MET CE :methyl 160:sc= -1.59 (180deg=-2.34) USER MOD Set 2.1: A 25 ASN :FLIP amide:sc= -0.952 F(o=-1.8!,f=-0.91) USER MOD Set 2.2: A 27 THR OG1 : rot -170:sc= 0.0387 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot -170:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -112:sc= -0.12 (180deg=-2.24!) USER MOD Single : A 26 CYS SG : rot -49:sc= 1.01 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.626 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 THR OG1 : rot -110:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= -0.109 USER MOD Single : A 51 GLN : amide:sc= -0.0146 X(o=-0.015,f=0) USER MOD Single : A 53 MET CE :methyl -156:sc=-0.00201 (180deg=-0.0822) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot -93:sc= 0.897 USER MOD Single : A 64 SER OG : rot 11:sc= -0.0957 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= -0.0355 USER MOD Single : A 71 HIS : no HE2:sc= -5.4! C(o=-5.4!,f=-8!) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 76 HIS : no HD1:sc= -0.0669 X(o=-0.067,f=-0.2) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= -0.0448 X(o=-0.045,f=-0.31) USER MOD Single : A 84 THR OG1 : rot -69:sc= 0.00611 USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 89 HIS :FLIP no HE2:sc= -0.08 F(o=-1,f=-0.08) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 CYS SG : rot -120:sc= -2.4 USER MOD Single : A 94 TYR OH : rot 29:sc= -1.75 USER MOD ----------------------------------------------------------------- ATOM 176 N PHE A 14 -11.724 2.082 11.569 1.00 0.00 N ATOM 177 CA PHE A 14 -11.622 3.465 11.121 1.00 0.00 C ATOM 178 C PHE A 14 -11.538 4.418 12.309 1.00 0.00 C ATOM 179 O PHE A 14 -10.738 5.353 12.313 1.00 0.00 O ATOM 180 CB PHE A 14 -12.823 3.830 10.245 1.00 0.00 C ATOM 181 CG PHE A 14 -12.880 5.285 9.881 1.00 0.00 C ATOM 182 CD1 PHE A 14 -13.479 6.202 10.732 1.00 0.00 C ATOM 183 CD2 PHE A 14 -12.335 5.738 8.691 1.00 0.00 C ATOM 184 CE1 PHE A 14 -13.533 7.543 10.398 1.00 0.00 C ATOM 185 CE2 PHE A 14 -12.387 7.078 8.353 1.00 0.00 C ATOM 186 CZ PHE A 14 -12.985 7.981 9.209 1.00 0.00 C ATOM 0 HA PHE A 14 -10.709 3.563 10.534 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -12.790 3.236 9.331 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -13.740 3.559 10.768 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -13.907 5.866 11.665 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -11.864 5.036 8.019 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -14.004 8.248 11.067 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -11.960 7.418 7.421 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.024 9.028 8.949 1.00 0.00 H new ATOM 196 N GLU A 15 -12.370 4.172 13.317 1.00 0.00 N ATOM 197 CA GLU A 15 -12.391 5.009 14.511 1.00 0.00 C ATOM 198 C GLU A 15 -11.046 4.963 15.231 1.00 0.00 C ATOM 199 O GLU A 15 -10.615 5.950 15.829 1.00 0.00 O ATOM 200 CB GLU A 15 -13.504 4.558 15.459 1.00 0.00 C ATOM 201 CG GLU A 15 -14.876 5.093 15.084 1.00 0.00 C ATOM 202 CD GLU A 15 -15.921 4.817 16.148 1.00 0.00 C ATOM 203 OE1 GLU A 15 -15.777 5.346 17.270 1.00 0.00 O ATOM 204 OE2 GLU A 15 -16.880 4.073 15.859 1.00 0.00 O ATOM 0 H GLU A 15 -13.037 3.401 13.330 1.00 0.00 H new ATOM 0 HA GLU A 15 -12.583 6.036 14.200 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.539 3.469 15.472 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.261 4.882 16.471 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -14.809 6.168 14.916 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -15.193 4.642 14.143 1.00 0.00 H new ATOM 211 N ASP A 16 -10.388 3.811 15.170 1.00 0.00 N ATOM 212 CA ASP A 16 -9.092 3.635 15.815 1.00 0.00 C ATOM 213 C ASP A 16 -7.981 4.266 14.982 1.00 0.00 C ATOM 214 O ASP A 16 -7.147 5.008 15.501 1.00 0.00 O ATOM 215 CB ASP A 16 -8.804 2.148 16.030 1.00 0.00 C ATOM 216 CG ASP A 16 -8.314 1.852 17.435 1.00 0.00 C ATOM 217 OD1 ASP A 16 -7.133 2.139 17.724 1.00 0.00 O ATOM 218 OD2 ASP A 16 -9.111 1.333 18.243 1.00 0.00 O ATOM 0 H ASP A 16 -10.731 2.985 14.680 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.124 4.135 16.783 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.709 1.573 15.835 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.056 1.818 15.310 1.00 0.00 H new ATOM 223 N VAL A 17 -7.974 3.964 13.688 1.00 0.00 N ATOM 224 CA VAL A 17 -6.966 4.501 12.782 1.00 0.00 C ATOM 225 C VAL A 17 -6.966 6.025 12.801 1.00 0.00 C ATOM 226 O VAL A 17 -5.927 6.655 13.006 1.00 0.00 O ATOM 227 CB VAL A 17 -7.192 4.016 11.338 1.00 0.00 C ATOM 228 CG1 VAL A 17 -6.246 4.726 10.381 1.00 0.00 C ATOM 229 CG2 VAL A 17 -7.018 2.507 11.250 1.00 0.00 C ATOM 0 H VAL A 17 -8.656 3.350 13.243 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.000 4.136 13.132 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.214 4.259 11.048 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.421 4.370 9.366 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.423 5.801 10.424 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.215 4.517 10.666 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.181 2.181 10.223 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.008 2.239 11.560 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.740 2.019 11.905 1.00 0.00 H new ATOM 239 N VAL A 18 -8.137 6.614 12.586 1.00 0.00 N ATOM 240 CA VAL A 18 -8.275 8.065 12.579 1.00 0.00 C ATOM 241 C VAL A 18 -7.744 8.673 13.873 1.00 0.00 C ATOM 242 O VAL A 18 -7.311 9.825 13.897 1.00 0.00 O ATOM 243 CB VAL A 18 -9.743 8.489 12.390 1.00 0.00 C ATOM 244 CG1 VAL A 18 -10.289 7.954 11.075 1.00 0.00 C ATOM 245 CG2 VAL A 18 -10.589 8.015 13.561 1.00 0.00 C ATOM 0 H VAL A 18 -9.006 6.108 12.414 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.688 8.435 11.739 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.787 9.578 12.357 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.328 8.264 10.959 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.698 8.349 10.248 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.233 6.865 11.074 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -11.624 8.323 13.411 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.540 6.928 13.629 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.210 8.453 14.484 1.00 0.00 H new ATOM 255 N ASN A 19 -7.780 7.890 14.946 1.00 0.00 N ATOM 256 CA ASN A 19 -7.303 8.351 16.244 1.00 0.00 C ATOM 257 C ASN A 19 -5.792 8.179 16.361 1.00 0.00 C ATOM 258 O ASN A 19 -5.092 9.068 16.845 1.00 0.00 O ATOM 259 CB ASN A 19 -8.003 7.587 17.369 1.00 0.00 C ATOM 260 CG ASN A 19 -8.483 8.502 18.480 1.00 0.00 C ATOM 261 OD1 ASN A 19 -7.905 8.533 19.566 1.00 0.00 O ATOM 262 ND2 ASN A 19 -9.545 9.252 18.210 1.00 0.00 N ATOM 0 H ASN A 19 -8.134 6.934 14.942 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.538 9.412 16.333 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.853 7.041 16.959 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.318 6.847 17.782 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.914 9.887 18.918 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.992 9.193 17.295 1.00 0.00 H new ATOM 269 N GLN A 20 -5.296 7.030 15.915 1.00 0.00 N ATOM 270 CA GLN A 20 -3.868 6.741 15.968 1.00 0.00 C ATOM 271 C GLN A 20 -3.048 8.008 15.750 1.00 0.00 C ATOM 272 O GLN A 20 -2.090 8.272 16.476 1.00 0.00 O ATOM 273 CB GLN A 20 -3.498 5.692 14.919 1.00 0.00 C ATOM 274 CG GLN A 20 -3.938 4.284 15.284 1.00 0.00 C ATOM 275 CD GLN A 20 -2.767 3.354 15.539 1.00 0.00 C ATOM 276 OE1 GLN A 20 -2.051 3.496 16.531 1.00 0.00 O ATOM 277 NE2 GLN A 20 -2.567 2.394 14.643 1.00 0.00 N ATOM 0 H GLN A 20 -5.862 6.283 15.513 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.639 6.348 16.959 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.949 5.969 13.966 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.418 5.700 14.775 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.567 4.323 16.174 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.550 3.879 14.479 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.185 2.313 13.836 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.795 1.738 14.762 1.00 0.00 H new ATOM 286 N SER A 21 -3.430 8.789 14.744 1.00 0.00 N ATOM 287 CA SER A 21 -2.728 10.026 14.426 1.00 0.00 C ATOM 288 C SER A 21 -3.712 11.177 14.239 1.00 0.00 C ATOM 289 O SER A 21 -4.840 10.976 13.789 1.00 0.00 O ATOM 290 CB SER A 21 -1.886 9.850 13.162 1.00 0.00 C ATOM 291 OG SER A 21 -0.658 9.204 13.454 1.00 0.00 O ATOM 0 H SER A 21 -4.223 8.586 14.135 1.00 0.00 H new ATOM 0 HA SER A 21 -2.070 10.265 15.261 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.442 9.266 12.429 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.691 10.824 12.713 1.00 0.00 H new ATOM 0 HG SER A 21 -0.073 9.243 12.669 1.00 0.00 H new ATOM 297 N SER A 22 -3.276 12.382 14.587 1.00 0.00 N ATOM 298 CA SER A 22 -4.118 13.566 14.462 1.00 0.00 C ATOM 299 C SER A 22 -4.585 13.750 13.021 1.00 0.00 C ATOM 300 O SER A 22 -3.953 13.286 12.073 1.00 0.00 O ATOM 301 CB SER A 22 -3.359 14.811 14.926 1.00 0.00 C ATOM 302 OG SER A 22 -3.740 15.181 16.240 1.00 0.00 O ATOM 0 H SER A 22 -2.344 12.565 14.958 1.00 0.00 H new ATOM 0 HA SER A 22 -4.994 13.426 15.096 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.286 14.619 14.896 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.555 15.636 14.241 1.00 0.00 H new ATOM 0 HG SER A 22 -3.240 15.978 16.514 1.00 0.00 H new ATOM 308 N PRO A 23 -5.722 14.443 12.852 1.00 0.00 N ATOM 309 CA PRO A 23 -6.300 14.705 11.531 1.00 0.00 C ATOM 310 C PRO A 23 -5.464 15.687 10.717 1.00 0.00 C ATOM 311 O PRO A 23 -5.501 15.679 9.486 1.00 0.00 O ATOM 312 CB PRO A 23 -7.668 15.309 11.856 1.00 0.00 C ATOM 313 CG PRO A 23 -7.507 15.905 13.211 1.00 0.00 C ATOM 314 CD PRO A 23 -6.529 15.025 13.938 1.00 0.00 C ATOM 0 HA PRO A 23 -6.351 13.802 10.922 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.952 16.064 11.123 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.448 14.548 11.848 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -7.137 16.928 13.146 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.462 15.944 13.736 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.914 15.596 14.634 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.036 14.255 14.519 1.00 0.00 H new ATOM 322 N LYS A 24 -4.710 16.533 11.411 1.00 0.00 N ATOM 323 CA LYS A 24 -3.864 17.521 10.754 1.00 0.00 C ATOM 324 C LYS A 24 -2.946 16.857 9.731 1.00 0.00 C ATOM 325 O LYS A 24 -2.963 17.204 8.551 1.00 0.00 O ATOM 326 CB LYS A 24 -3.028 18.277 11.789 1.00 0.00 C ATOM 327 CG LYS A 24 -3.679 19.560 12.276 1.00 0.00 C ATOM 328 CD LYS A 24 -4.924 19.276 13.099 1.00 0.00 C ATOM 329 CE LYS A 24 -6.146 19.971 12.519 1.00 0.00 C ATOM 330 NZ LYS A 24 -7.404 19.520 13.175 1.00 0.00 N ATOM 0 H LYS A 24 -4.668 16.554 12.430 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.511 18.227 10.233 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.846 17.625 12.643 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.056 18.514 11.356 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.966 20.126 12.876 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.941 20.183 11.421 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.099 18.201 13.136 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.767 19.609 14.125 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.041 21.049 12.638 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.203 19.772 11.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.975 18.978 12.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.173 18.918 13.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.944 20.348 13.497 1.00 0.00 H new ATOM 344 N ASN A 25 -2.148 15.900 10.193 1.00 0.00 N ATOM 345 CA ASN A 25 -1.224 15.187 9.318 1.00 0.00 C ATOM 346 C ASN A 25 -1.857 13.903 8.790 1.00 0.00 C ATOM 347 O ASN A 25 -1.979 12.914 9.515 1.00 0.00 O ATOM 348 CB ASN A 25 0.071 14.861 10.065 1.00 0.00 C ATOM 349 CG ASN A 25 0.687 13.553 9.610 1.00 0.00 C ATOM 350 OD1 ASN A 25 0.309 12.462 10.265 1.00 0.00 O flip ATOM 351 ND2 ASN A 25 1.493 13.523 8.680 1.00 0.00 N flip ATOM 0 H ASN A 25 -2.122 15.600 11.168 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.993 15.833 8.471 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.787 15.669 9.914 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.133 14.811 11.135 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.755 14.386 8.204 1.00 0.00 H new ATOM 0 HD22 ASN A 25 1.898 12.635 8.385 1.00 0.00 H new ATOM 358 N CYS A 26 -2.257 13.924 7.523 1.00 0.00 N ATOM 359 CA CYS A 26 -2.876 12.761 6.898 1.00 0.00 C ATOM 360 C CYS A 26 -1.919 12.098 5.913 1.00 0.00 C ATOM 361 O CYS A 26 -1.724 12.583 4.797 1.00 0.00 O ATOM 362 CB CYS A 26 -4.165 13.168 6.180 1.00 0.00 C ATOM 363 SG CYS A 26 -4.902 14.699 6.799 1.00 0.00 S ATOM 0 H CYS A 26 -2.164 14.733 6.909 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.116 12.043 7.682 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.955 13.282 5.116 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.892 12.362 6.277 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.977 14.651 8.096 1.00 0.00 H new ATOM 369 N THR A 27 -1.322 10.988 6.332 1.00 0.00 N ATOM 370 CA THR A 27 -0.382 10.259 5.488 1.00 0.00 C ATOM 371 C THR A 27 -0.725 8.774 5.439 1.00 0.00 C ATOM 372 O THR A 27 -1.327 8.235 6.367 1.00 0.00 O ATOM 373 CB THR A 27 1.065 10.426 5.987 1.00 0.00 C ATOM 374 OG1 THR A 27 1.287 11.776 6.408 1.00 0.00 O ATOM 375 CG2 THR A 27 2.059 10.058 4.896 1.00 0.00 C ATOM 0 H THR A 27 -1.472 10.573 7.252 1.00 0.00 H new ATOM 0 HA THR A 27 -0.463 10.680 4.486 1.00 0.00 H new ATOM 0 HB THR A 27 1.214 9.755 6.833 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.243 11.914 6.573 1.00 0.00 H new ATOM 0 HG21 THR A 27 3.075 10.184 5.272 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.907 9.020 4.601 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.908 10.706 4.033 1.00 0.00 H new ATOM 383 N VAL A 28 -0.335 8.118 4.351 1.00 0.00 N ATOM 384 CA VAL A 28 -0.598 6.694 4.182 1.00 0.00 C ATOM 385 C VAL A 28 0.661 5.949 3.756 1.00 0.00 C ATOM 386 O VAL A 28 1.116 6.076 2.619 1.00 0.00 O ATOM 387 CB VAL A 28 -1.705 6.448 3.139 1.00 0.00 C ATOM 388 CG1 VAL A 28 -1.923 4.957 2.934 1.00 0.00 C ATOM 389 CG2 VAL A 28 -2.996 7.130 3.563 1.00 0.00 C ATOM 0 H VAL A 28 0.164 8.550 3.573 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.930 6.316 5.149 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.388 6.879 2.189 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.708 4.802 2.194 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.998 4.499 2.583 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.219 4.499 3.878 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.767 6.946 2.815 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.320 6.731 4.524 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.828 8.203 3.654 1.00 0.00 H new ATOM 399 N TYR A 29 1.222 5.171 4.675 1.00 0.00 N ATOM 400 CA TYR A 29 2.431 4.406 4.395 1.00 0.00 C ATOM 401 C TYR A 29 2.087 3.007 3.893 1.00 0.00 C ATOM 402 O TYR A 29 1.527 2.192 4.627 1.00 0.00 O ATOM 403 CB TYR A 29 3.301 4.309 5.650 1.00 0.00 C ATOM 404 CG TYR A 29 4.520 3.433 5.475 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.430 2.052 5.590 1.00 0.00 C ATOM 406 CD2 TYR A 29 5.763 3.987 5.198 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.542 1.247 5.432 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.881 3.191 5.037 1.00 0.00 C ATOM 409 CZ TYR A 29 6.765 1.822 5.155 1.00 0.00 C ATOM 410 OH TYR A 29 7.875 1.024 4.996 1.00 0.00 O ATOM 0 H TYR A 29 0.858 5.054 5.621 1.00 0.00 H new ATOM 0 HA TYR A 29 2.986 4.926 3.615 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.622 5.310 5.938 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.698 3.919 6.470 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.474 1.599 5.807 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.858 5.059 5.107 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.454 0.175 5.525 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.840 3.638 4.820 1.00 0.00 H new ATOM 0 HH TYR A 29 8.656 1.584 4.804 1.00 0.00 H new ATOM 420 N CYS A 30 2.426 2.737 2.637 1.00 0.00 N ATOM 421 CA CYS A 30 2.154 1.437 2.035 1.00 0.00 C ATOM 422 C CYS A 30 3.428 0.603 1.943 1.00 0.00 C ATOM 423 O CYS A 30 4.356 0.946 1.212 1.00 0.00 O ATOM 424 CB CYS A 30 1.545 1.615 0.642 1.00 0.00 C ATOM 425 SG CYS A 30 0.639 0.169 0.044 1.00 0.00 S ATOM 0 H CYS A 30 2.889 3.401 2.016 1.00 0.00 H new ATOM 0 HA CYS A 30 1.442 0.911 2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.871 2.472 0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.342 1.849 -0.064 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.440 0.556 -0.570 1.00 0.00 H new ATOM 431 N GLY A 31 3.464 -0.496 2.691 1.00 0.00 N ATOM 432 CA GLY A 31 4.629 -1.361 2.682 1.00 0.00 C ATOM 433 C GLY A 31 4.284 -2.792 2.321 1.00 0.00 C ATOM 434 O GLY A 31 3.366 -3.380 2.890 1.00 0.00 O ATOM 0 H GLY A 31 2.707 -0.802 3.303 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.359 -0.975 1.970 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.101 -1.341 3.664 1.00 0.00 H new ATOM 438 N GLY A 32 5.024 -3.356 1.371 1.00 0.00 N ATOM 439 CA GLY A 32 4.776 -4.722 0.950 1.00 0.00 C ATOM 440 C GLY A 32 5.353 -5.022 -0.420 1.00 0.00 C ATOM 441 O GLY A 32 6.120 -5.971 -0.584 1.00 0.00 O ATOM 0 H GLY A 32 5.791 -2.891 0.886 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.207 -5.407 1.680 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.702 -4.905 0.936 1.00 0.00 H new ATOM 445 N ILE A 33 4.982 -4.212 -1.405 1.00 0.00 N ATOM 446 CA ILE A 33 5.468 -4.395 -2.768 1.00 0.00 C ATOM 447 C ILE A 33 6.983 -4.229 -2.838 1.00 0.00 C ATOM 448 O ILE A 33 7.569 -3.463 -2.075 1.00 0.00 O ATOM 449 CB ILE A 33 4.808 -3.399 -3.739 1.00 0.00 C ATOM 450 CG1 ILE A 33 3.291 -3.394 -3.545 1.00 0.00 C ATOM 451 CG2 ILE A 33 5.163 -3.749 -5.177 1.00 0.00 C ATOM 452 CD1 ILE A 33 2.690 -2.006 -3.524 1.00 0.00 C ATOM 0 H ILE A 33 4.347 -3.423 -1.286 1.00 0.00 H new ATOM 0 HA ILE A 33 5.202 -5.409 -3.065 1.00 0.00 H new ATOM 0 HB ILE A 33 5.186 -2.399 -3.525 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.828 -3.970 -4.347 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.051 -3.900 -2.610 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.689 -3.036 -5.852 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.245 -3.707 -5.305 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.809 -4.755 -5.405 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.612 -2.079 -3.383 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.125 -1.433 -2.705 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.899 -1.504 -4.469 1.00 0.00 H new ATOM 464 N ALA A 34 7.609 -4.953 -3.760 1.00 0.00 N ATOM 465 CA ALA A 34 9.054 -4.884 -3.933 1.00 0.00 C ATOM 466 C ALA A 34 9.442 -5.067 -5.397 1.00 0.00 C ATOM 467 O ALA A 34 10.330 -4.381 -5.904 1.00 0.00 O ATOM 468 CB ALA A 34 9.740 -5.932 -3.069 1.00 0.00 C ATOM 0 H ALA A 34 7.138 -5.594 -4.398 1.00 0.00 H new ATOM 0 HA ALA A 34 9.385 -3.895 -3.617 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.819 -5.869 -3.208 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.498 -5.754 -2.021 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.394 -6.925 -3.358 1.00 0.00 H new ATOM 474 N SER A 35 8.770 -5.995 -6.070 1.00 0.00 N ATOM 475 CA SER A 35 9.047 -6.271 -7.475 1.00 0.00 C ATOM 476 C SER A 35 7.889 -5.815 -8.357 1.00 0.00 C ATOM 477 O SER A 35 7.695 -6.325 -9.459 1.00 0.00 O ATOM 478 CB SER A 35 9.304 -7.765 -7.682 1.00 0.00 C ATOM 479 OG SER A 35 10.294 -7.980 -8.673 1.00 0.00 O ATOM 0 H SER A 35 8.030 -6.569 -5.665 1.00 0.00 H new ATOM 0 HA SER A 35 9.939 -5.713 -7.760 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.622 -8.216 -6.742 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.378 -8.259 -7.976 1.00 0.00 H new ATOM 0 HG SER A 35 10.441 -8.942 -8.785 1.00 0.00 H new ATOM 485 N GLY A 36 7.121 -4.849 -7.862 1.00 0.00 N ATOM 486 CA GLY A 36 5.992 -4.339 -8.617 1.00 0.00 C ATOM 487 C GLY A 36 5.496 -3.007 -8.091 1.00 0.00 C ATOM 488 O GLY A 36 4.291 -2.764 -8.029 1.00 0.00 O ATOM 0 H GLY A 36 7.261 -4.411 -6.952 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.278 -4.229 -9.663 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.179 -5.065 -8.584 1.00 0.00 H new ATOM 492 N LEU A 37 6.428 -2.140 -7.710 1.00 0.00 N ATOM 493 CA LEU A 37 6.080 -0.824 -7.184 1.00 0.00 C ATOM 494 C LEU A 37 6.154 0.236 -8.279 1.00 0.00 C ATOM 495 O LEU A 37 7.201 0.434 -8.897 1.00 0.00 O ATOM 496 CB LEU A 37 7.014 -0.450 -6.032 1.00 0.00 C ATOM 497 CG LEU A 37 6.350 0.182 -4.808 1.00 0.00 C ATOM 498 CD1 LEU A 37 7.370 0.958 -3.989 1.00 0.00 C ATOM 499 CD2 LEU A 37 5.204 1.088 -5.233 1.00 0.00 C ATOM 0 H LEU A 37 7.430 -2.324 -7.755 1.00 0.00 H new ATOM 0 HA LEU A 37 5.056 -0.867 -6.813 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.541 -1.349 -5.711 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.766 0.242 -6.411 1.00 0.00 H new ATOM 0 HG LEU A 37 5.945 -0.615 -4.185 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.880 1.401 -3.122 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.158 0.283 -3.655 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.805 1.747 -4.602 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.743 1.530 -4.350 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.586 1.880 -5.877 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.461 0.504 -5.777 1.00 0.00 H new ATOM 511 N THR A 38 5.037 0.917 -8.512 1.00 0.00 N ATOM 512 CA THR A 38 4.975 1.958 -9.530 1.00 0.00 C ATOM 513 C THR A 38 3.954 3.028 -9.161 1.00 0.00 C ATOM 514 O THR A 38 2.864 2.719 -8.679 1.00 0.00 O ATOM 515 CB THR A 38 4.614 1.374 -10.909 1.00 0.00 C ATOM 516 OG1 THR A 38 3.599 0.374 -10.768 1.00 0.00 O ATOM 517 CG2 THR A 38 5.839 0.769 -11.577 1.00 0.00 C ATOM 0 H THR A 38 4.162 0.766 -8.009 1.00 0.00 H new ATOM 0 HA THR A 38 5.966 2.408 -9.582 1.00 0.00 H new ATOM 0 HB THR A 38 4.240 2.184 -11.535 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.374 0.009 -11.649 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.560 0.363 -12.549 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.599 1.539 -11.710 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.238 -0.029 -10.951 1.00 0.00 H new ATOM 525 N ASP A 39 4.313 4.286 -9.391 1.00 0.00 N ATOM 526 CA ASP A 39 3.427 5.403 -9.084 1.00 0.00 C ATOM 527 C ASP A 39 1.997 5.098 -9.522 1.00 0.00 C ATOM 528 O ASP A 39 1.057 5.233 -8.739 1.00 0.00 O ATOM 529 CB ASP A 39 3.921 6.678 -9.769 1.00 0.00 C ATOM 530 CG ASP A 39 3.608 6.697 -11.252 1.00 0.00 C ATOM 531 OD1 ASP A 39 4.430 6.182 -12.039 1.00 0.00 O ATOM 532 OD2 ASP A 39 2.541 7.225 -11.627 1.00 0.00 O ATOM 0 H ASP A 39 5.212 4.558 -9.789 1.00 0.00 H new ATOM 0 HA ASP A 39 3.434 5.554 -8.005 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.462 7.544 -9.293 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.998 6.770 -9.627 1.00 0.00 H new ATOM 537 N GLN A 40 1.842 4.686 -10.776 1.00 0.00 N ATOM 538 CA GLN A 40 0.527 4.363 -11.316 1.00 0.00 C ATOM 539 C GLN A 40 -0.193 3.352 -10.430 1.00 0.00 C ATOM 540 O GLN A 40 -1.406 3.435 -10.236 1.00 0.00 O ATOM 541 CB GLN A 40 0.658 3.812 -12.737 1.00 0.00 C ATOM 542 CG GLN A 40 -0.664 3.732 -13.482 1.00 0.00 C ATOM 543 CD GLN A 40 -0.558 4.220 -14.914 1.00 0.00 C ATOM 544 OE1 GLN A 40 -0.776 5.398 -15.198 1.00 0.00 O ATOM 545 NE2 GLN A 40 -0.221 3.314 -15.824 1.00 0.00 N ATOM 0 H GLN A 40 2.610 4.568 -11.437 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.062 5.280 -11.342 1.00 0.00 H new ATOM 0 HB2 GLN A 40 1.346 4.443 -13.300 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.101 2.817 -12.693 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.016 2.701 -13.479 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.411 4.326 -12.954 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -0.050 2.349 -15.543 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.134 3.583 -16.804 1.00 0.00 H new ATOM 554 N LEU A 41 0.562 2.398 -9.895 1.00 0.00 N ATOM 555 CA LEU A 41 -0.005 1.370 -9.029 1.00 0.00 C ATOM 556 C LEU A 41 -0.686 1.995 -7.815 1.00 0.00 C ATOM 557 O LEU A 41 -1.889 1.833 -7.616 1.00 0.00 O ATOM 558 CB LEU A 41 1.088 0.402 -8.572 1.00 0.00 C ATOM 559 CG LEU A 41 0.607 -0.930 -7.996 1.00 0.00 C ATOM 560 CD1 LEU A 41 1.777 -1.878 -7.792 1.00 0.00 C ATOM 561 CD2 LEU A 41 -0.135 -0.707 -6.685 1.00 0.00 C ATOM 0 H LEU A 41 1.567 2.315 -10.046 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.754 0.821 -9.600 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.739 0.194 -9.421 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.697 0.902 -7.819 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.081 -1.384 -8.709 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.414 -2.820 -7.381 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.266 -2.063 -8.748 1.00 0.00 H new ATOM 0 HD13 LEU A 41 2.491 -1.431 -7.100 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.470 -1.666 -6.289 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.532 -0.231 -5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.998 -0.065 -6.860 1.00 0.00 H new ATOM 573 N MET A 42 0.092 2.710 -7.009 1.00 0.00 N ATOM 574 CA MET A 42 -0.438 3.362 -5.818 1.00 0.00 C ATOM 575 C MET A 42 -1.540 4.351 -6.183 1.00 0.00 C ATOM 576 O MET A 42 -2.486 4.549 -5.422 1.00 0.00 O ATOM 577 CB MET A 42 0.681 4.083 -5.064 1.00 0.00 C ATOM 578 CG MET A 42 1.671 3.139 -4.400 1.00 0.00 C ATOM 579 SD MET A 42 1.008 2.375 -2.908 1.00 0.00 S ATOM 580 CE MET A 42 0.636 0.728 -3.509 1.00 0.00 C ATOM 0 H MET A 42 1.091 2.852 -7.159 1.00 0.00 H new ATOM 0 HA MET A 42 -0.864 2.593 -5.174 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.218 4.730 -5.758 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.240 4.727 -4.304 1.00 0.00 H new ATOM 0 HG2 MET A 42 1.954 2.360 -5.107 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.579 3.688 -4.150 1.00 0.00 H new ATOM 0 HE1 MET A 42 0.560 0.041 -2.666 1.00 0.00 H new ATOM 0 HE2 MET A 42 -0.310 0.743 -4.051 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.431 0.396 -4.177 1.00 0.00 H new ATOM 590 N ARG A 43 -1.409 4.971 -7.352 1.00 0.00 N ATOM 591 CA ARG A 43 -2.392 5.941 -7.816 1.00 0.00 C ATOM 592 C ARG A 43 -3.685 5.246 -8.236 1.00 0.00 C ATOM 593 O ARG A 43 -4.778 5.771 -8.027 1.00 0.00 O ATOM 594 CB ARG A 43 -1.831 6.747 -8.989 1.00 0.00 C ATOM 595 CG ARG A 43 -2.847 7.677 -9.630 1.00 0.00 C ATOM 596 CD ARG A 43 -2.173 8.712 -10.517 1.00 0.00 C ATOM 597 NE ARG A 43 -2.852 10.004 -10.465 1.00 0.00 N ATOM 598 CZ ARG A 43 -3.005 10.710 -9.350 1.00 0.00 C ATOM 599 NH1 ARG A 43 -2.530 10.251 -8.201 1.00 0.00 N ATOM 600 NH2 ARG A 43 -3.635 11.877 -9.383 1.00 0.00 N ATOM 0 H ARG A 43 -0.631 4.818 -7.994 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.614 6.618 -6.991 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.981 7.335 -8.642 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.454 6.058 -9.745 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.553 7.094 -10.221 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.422 8.181 -8.853 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.136 8.835 -10.206 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.157 8.352 -11.546 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.230 10.385 -11.332 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.046 9.354 -8.171 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.649 10.795 -7.346 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.003 12.233 -10.265 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.752 12.418 -8.526 1.00 0.00 H new ATOM 614 N GLN A 44 -3.550 4.064 -8.828 1.00 0.00 N ATOM 615 CA GLN A 44 -4.707 3.298 -9.278 1.00 0.00 C ATOM 616 C GLN A 44 -5.399 2.617 -8.102 1.00 0.00 C ATOM 617 O GLN A 44 -6.628 2.546 -8.046 1.00 0.00 O ATOM 618 CB GLN A 44 -4.283 2.253 -10.311 1.00 0.00 C ATOM 619 CG GLN A 44 -5.331 1.999 -11.384 1.00 0.00 C ATOM 620 CD GLN A 44 -4.718 1.655 -12.727 1.00 0.00 C ATOM 621 OE1 GLN A 44 -4.310 2.538 -13.481 1.00 0.00 O ATOM 622 NE2 GLN A 44 -4.650 0.365 -13.033 1.00 0.00 N ATOM 0 H GLN A 44 -2.652 3.616 -9.007 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.412 3.989 -9.740 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.359 2.579 -10.788 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.064 1.316 -9.799 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.981 1.184 -11.066 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.958 2.884 -11.491 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.000 -0.334 -12.378 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.247 0.073 -13.923 1.00 0.00 H new ATOM 631 N THR A 45 -4.603 2.115 -7.163 1.00 0.00 N ATOM 632 CA THR A 45 -5.138 1.438 -5.988 1.00 0.00 C ATOM 633 C THR A 45 -5.873 2.414 -5.077 1.00 0.00 C ATOM 634 O THR A 45 -6.945 2.107 -4.557 1.00 0.00 O ATOM 635 CB THR A 45 -4.024 0.741 -5.185 1.00 0.00 C ATOM 636 OG1 THR A 45 -3.614 -0.457 -5.853 1.00 0.00 O ATOM 637 CG2 THR A 45 -4.499 0.406 -3.779 1.00 0.00 C ATOM 0 H THR A 45 -3.585 2.165 -7.194 1.00 0.00 H new ATOM 0 HA THR A 45 -5.839 0.686 -6.349 1.00 0.00 H new ATOM 0 HB THR A 45 -3.178 1.424 -5.113 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.907 -1.236 -5.336 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.695 -0.086 -3.231 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.782 1.323 -3.263 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.360 -0.260 -3.835 1.00 0.00 H new ATOM 645 N PHE A 46 -5.288 3.593 -4.888 1.00 0.00 N ATOM 646 CA PHE A 46 -5.887 4.615 -4.038 1.00 0.00 C ATOM 647 C PHE A 46 -6.799 5.531 -4.849 1.00 0.00 C ATOM 648 O PHE A 46 -7.624 6.255 -4.292 1.00 0.00 O ATOM 649 CB PHE A 46 -4.796 5.441 -3.352 1.00 0.00 C ATOM 650 CG PHE A 46 -3.997 4.661 -2.347 1.00 0.00 C ATOM 651 CD1 PHE A 46 -4.624 4.020 -1.291 1.00 0.00 C ATOM 652 CD2 PHE A 46 -2.619 4.569 -2.460 1.00 0.00 C ATOM 653 CE1 PHE A 46 -3.890 3.303 -0.365 1.00 0.00 C ATOM 654 CE2 PHE A 46 -1.880 3.852 -1.538 1.00 0.00 C ATOM 655 CZ PHE A 46 -2.517 3.218 -0.489 1.00 0.00 C ATOM 0 H PHE A 46 -4.401 3.864 -5.312 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.487 4.114 -3.278 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.122 5.839 -4.110 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.256 6.295 -2.855 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.698 4.081 -1.190 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -2.116 5.063 -3.278 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.390 2.809 0.455 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.807 3.788 -1.638 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.942 2.657 0.233 1.00 0.00 H new ATOM 665 N SER A 47 -6.644 5.494 -6.169 1.00 0.00 N ATOM 666 CA SER A 47 -7.449 6.322 -7.058 1.00 0.00 C ATOM 667 C SER A 47 -8.884 6.431 -6.548 1.00 0.00 C ATOM 668 O SER A 47 -9.380 7.516 -6.243 1.00 0.00 O ATOM 669 CB SER A 47 -7.442 5.744 -8.474 1.00 0.00 C ATOM 670 OG SER A 47 -8.699 5.924 -9.104 1.00 0.00 O ATOM 0 H SER A 47 -5.967 4.898 -6.646 1.00 0.00 H new ATOM 0 HA SER A 47 -7.012 7.320 -7.079 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.663 6.228 -9.064 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.200 4.682 -8.436 1.00 0.00 H new ATOM 0 HG SER A 47 -8.669 5.548 -10.008 1.00 0.00 H new ATOM 676 N PRO A 48 -9.565 5.281 -6.451 1.00 0.00 N ATOM 677 CA PRO A 48 -10.951 5.219 -5.977 1.00 0.00 C ATOM 678 C PRO A 48 -11.069 5.528 -4.489 1.00 0.00 C ATOM 679 O PRO A 48 -11.893 6.345 -4.078 1.00 0.00 O ATOM 680 CB PRO A 48 -11.357 3.770 -6.256 1.00 0.00 C ATOM 681 CG PRO A 48 -10.075 3.010 -6.253 1.00 0.00 C ATOM 682 CD PRO A 48 -9.035 3.951 -6.796 1.00 0.00 C ATOM 0 HA PRO A 48 -11.584 5.956 -6.471 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -12.040 3.397 -5.493 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -11.869 3.680 -7.214 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -9.818 2.683 -5.246 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -10.151 2.114 -6.869 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -8.059 3.777 -6.342 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -8.911 3.835 -7.873 1.00 0.00 H new ATOM 690 N PHE A 49 -10.240 4.870 -3.685 1.00 0.00 N ATOM 691 CA PHE A 49 -10.253 5.075 -2.241 1.00 0.00 C ATOM 692 C PHE A 49 -10.409 6.554 -1.902 1.00 0.00 C ATOM 693 O PHE A 49 -10.921 6.909 -0.841 1.00 0.00 O ATOM 694 CB PHE A 49 -8.966 4.531 -1.616 1.00 0.00 C ATOM 695 CG PHE A 49 -9.070 3.097 -1.183 1.00 0.00 C ATOM 696 CD1 PHE A 49 -10.037 2.703 -0.271 1.00 0.00 C ATOM 697 CD2 PHE A 49 -8.202 2.142 -1.686 1.00 0.00 C ATOM 698 CE1 PHE A 49 -10.135 1.385 0.131 1.00 0.00 C ATOM 699 CE2 PHE A 49 -8.295 0.821 -1.288 1.00 0.00 C ATOM 700 CZ PHE A 49 -9.263 0.442 -0.380 1.00 0.00 C ATOM 0 H PHE A 49 -9.551 4.191 -4.009 1.00 0.00 H new ATOM 0 HA PHE A 49 -11.106 4.534 -1.831 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -8.153 4.627 -2.336 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -8.703 5.144 -0.754 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -10.722 3.435 0.130 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -7.443 2.433 -2.398 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -10.892 1.092 0.843 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -7.611 0.087 -1.687 1.00 0.00 H new ATOM 0 HZ PHE A 49 -9.339 -0.590 -0.069 1.00 0.00 H new ATOM 710 N GLY A 50 -9.964 7.414 -2.813 1.00 0.00 N ATOM 711 CA GLY A 50 -10.063 8.845 -2.594 1.00 0.00 C ATOM 712 C GLY A 50 -9.041 9.627 -3.395 1.00 0.00 C ATOM 713 O GLY A 50 -8.271 9.049 -4.162 1.00 0.00 O ATOM 0 H GLY A 50 -9.537 7.145 -3.699 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -11.065 9.182 -2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -9.928 9.057 -1.533 1.00 0.00 H new ATOM 717 N GLN A 51 -9.037 10.945 -3.221 1.00 0.00 N ATOM 718 CA GLN A 51 -8.104 11.806 -3.937 1.00 0.00 C ATOM 719 C GLN A 51 -6.731 11.795 -3.271 1.00 0.00 C ATOM 720 O GLN A 51 -6.626 11.700 -2.047 1.00 0.00 O ATOM 721 CB GLN A 51 -8.642 13.236 -3.998 1.00 0.00 C ATOM 722 CG GLN A 51 -8.492 13.885 -5.365 1.00 0.00 C ATOM 723 CD GLN A 51 -9.184 15.231 -5.452 1.00 0.00 C ATOM 724 OE1 GLN A 51 -8.549 16.251 -5.718 1.00 0.00 O ATOM 725 NE2 GLN A 51 -10.493 15.239 -5.227 1.00 0.00 N ATOM 0 H GLN A 51 -9.669 11.439 -2.591 1.00 0.00 H new ATOM 0 HA GLN A 51 -7.999 11.421 -4.951 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.696 13.231 -3.721 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -8.121 13.843 -3.258 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -7.433 14.010 -5.589 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.902 13.220 -6.125 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -10.978 14.369 -5.010 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -11.013 16.116 -5.271 1.00 0.00 H new ATOM 734 N ILE A 52 -5.685 11.891 -4.083 1.00 0.00 N ATOM 735 CA ILE A 52 -4.319 11.892 -3.571 1.00 0.00 C ATOM 736 C ILE A 52 -3.624 13.218 -3.863 1.00 0.00 C ATOM 737 O ILE A 52 -4.000 13.936 -4.789 1.00 0.00 O ATOM 738 CB ILE A 52 -3.490 10.745 -4.178 1.00 0.00 C ATOM 739 CG1 ILE A 52 -4.252 9.424 -4.071 1.00 0.00 C ATOM 740 CG2 ILE A 52 -2.140 10.643 -3.484 1.00 0.00 C ATOM 741 CD1 ILE A 52 -3.964 8.467 -5.207 1.00 0.00 C ATOM 0 H ILE A 52 -5.756 11.969 -5.098 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.385 11.749 -2.492 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.319 10.959 -5.233 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.997 8.942 -3.127 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -5.322 9.632 -4.044 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -1.565 9.828 -3.924 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.595 11.579 -3.608 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.291 10.449 -2.422 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.538 7.551 -5.066 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.245 8.930 -6.153 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.900 8.229 -5.222 1.00 0.00 H new ATOM 753 N MET A 53 -2.608 13.535 -3.068 1.00 0.00 N ATOM 754 CA MET A 53 -1.858 14.773 -3.243 1.00 0.00 C ATOM 755 C MET A 53 -0.466 14.491 -3.799 1.00 0.00 C ATOM 756 O MET A 53 0.046 15.245 -4.626 1.00 0.00 O ATOM 757 CB MET A 53 -1.747 15.520 -1.913 1.00 0.00 C ATOM 758 CG MET A 53 -3.003 16.293 -1.543 1.00 0.00 C ATOM 759 SD MET A 53 -3.203 17.798 -2.516 1.00 0.00 S ATOM 760 CE MET A 53 -4.603 17.353 -3.542 1.00 0.00 C ATOM 0 H MET A 53 -2.285 12.952 -2.296 1.00 0.00 H new ATOM 0 HA MET A 53 -2.396 15.396 -3.957 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.524 14.805 -1.121 1.00 0.00 H new ATOM 0 HB3 MET A 53 -0.906 16.212 -1.963 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.874 15.654 -1.686 1.00 0.00 H new ATOM 0 HG3 MET A 53 -2.968 16.551 -0.485 1.00 0.00 H new ATOM 0 HE1 MET A 53 -4.592 17.953 -4.452 1.00 0.00 H new ATOM 0 HE2 MET A 53 -4.542 16.296 -3.803 1.00 0.00 H new ATOM 0 HE3 MET A 53 -5.528 17.539 -2.996 1.00 0.00 H new ATOM 770 N GLU A 54 0.141 13.401 -3.339 1.00 0.00 N ATOM 771 CA GLU A 54 1.475 13.022 -3.791 1.00 0.00 C ATOM 772 C GLU A 54 1.728 11.536 -3.552 1.00 0.00 C ATOM 773 O GLU A 54 1.154 10.937 -2.643 1.00 0.00 O ATOM 774 CB GLU A 54 2.538 13.854 -3.068 1.00 0.00 C ATOM 775 CG GLU A 54 3.953 13.585 -3.553 1.00 0.00 C ATOM 776 CD GLU A 54 4.938 14.638 -3.085 1.00 0.00 C ATOM 777 OE1 GLU A 54 5.156 14.745 -1.860 1.00 0.00 O ATOM 778 OE2 GLU A 54 5.493 15.356 -3.944 1.00 0.00 O ATOM 0 H GLU A 54 -0.269 12.766 -2.655 1.00 0.00 H new ATOM 0 HA GLU A 54 1.537 13.216 -4.862 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.312 14.912 -3.201 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.484 13.648 -1.999 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.276 12.607 -3.197 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.959 13.546 -4.642 1.00 0.00 H new ATOM 785 N ILE A 55 2.589 10.950 -4.377 1.00 0.00 N ATOM 786 CA ILE A 55 2.918 9.534 -4.257 1.00 0.00 C ATOM 787 C ILE A 55 4.415 9.302 -4.429 1.00 0.00 C ATOM 788 O ILE A 55 5.051 9.902 -5.296 1.00 0.00 O ATOM 789 CB ILE A 55 2.156 8.689 -5.294 1.00 0.00 C ATOM 790 CG1 ILE A 55 0.647 8.811 -5.073 1.00 0.00 C ATOM 791 CG2 ILE A 55 2.593 7.234 -5.215 1.00 0.00 C ATOM 792 CD1 ILE A 55 -0.177 8.133 -6.146 1.00 0.00 C ATOM 0 H ILE A 55 3.071 11.433 -5.135 1.00 0.00 H new ATOM 0 HA ILE A 55 2.617 9.223 -3.257 1.00 0.00 H new ATOM 0 HB ILE A 55 2.390 9.064 -6.290 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.394 8.380 -4.105 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.378 9.866 -5.032 1.00 0.00 H new ATOM 0 HG21 ILE A 55 2.046 6.649 -5.954 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.662 7.164 -5.416 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.385 6.845 -4.218 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -1.237 8.260 -5.925 1.00 0.00 H new ATOM 0 HD12 ILE A 55 0.048 8.580 -7.114 1.00 0.00 H new ATOM 0 HD13 ILE A 55 0.064 7.070 -6.172 1.00 0.00 H new ATOM 804 N ARG A 56 4.972 8.425 -3.600 1.00 0.00 N ATOM 805 CA ARG A 56 6.395 8.113 -3.661 1.00 0.00 C ATOM 806 C ARG A 56 6.624 6.607 -3.568 1.00 0.00 C ATOM 807 O ARG A 56 6.480 6.011 -2.501 1.00 0.00 O ATOM 808 CB ARG A 56 7.144 8.824 -2.532 1.00 0.00 C ATOM 809 CG ARG A 56 8.343 9.628 -3.009 1.00 0.00 C ATOM 810 CD ARG A 56 9.348 8.750 -3.739 1.00 0.00 C ATOM 811 NE ARG A 56 9.308 8.955 -5.184 1.00 0.00 N ATOM 812 CZ ARG A 56 10.001 8.223 -6.049 1.00 0.00 C ATOM 813 NH1 ARG A 56 10.781 7.243 -5.618 1.00 0.00 N ATOM 814 NH2 ARG A 56 9.911 8.471 -7.350 1.00 0.00 N ATOM 0 H ARG A 56 4.460 7.918 -2.878 1.00 0.00 H new ATOM 0 HA ARG A 56 6.778 8.464 -4.619 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.454 9.489 -2.012 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.479 8.083 -1.807 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.007 10.426 -3.671 1.00 0.00 H new ATOM 0 HG3 ARG A 56 8.826 10.104 -2.156 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.351 8.964 -3.370 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.143 7.703 -3.516 1.00 0.00 H new ATOM 0 HE ARG A 56 8.716 9.701 -5.549 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.851 7.049 -4.619 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.312 6.683 -6.285 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.310 9.224 -7.685 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.443 7.909 -8.014 1.00 0.00 H new ATOM 828 N VAL A 57 6.983 5.998 -4.694 1.00 0.00 N ATOM 829 CA VAL A 57 7.234 4.563 -4.740 1.00 0.00 C ATOM 830 C VAL A 57 8.720 4.259 -4.587 1.00 0.00 C ATOM 831 O VAL A 57 9.553 4.798 -5.316 1.00 0.00 O ATOM 832 CB VAL A 57 6.728 3.947 -6.059 1.00 0.00 C ATOM 833 CG1 VAL A 57 5.296 4.377 -6.335 1.00 0.00 C ATOM 834 CG2 VAL A 57 7.642 4.335 -7.212 1.00 0.00 C ATOM 0 H VAL A 57 7.106 6.477 -5.586 1.00 0.00 H new ATOM 0 HA VAL A 57 6.688 4.120 -3.907 1.00 0.00 H new ATOM 0 HB VAL A 57 6.743 2.861 -5.962 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.956 3.932 -7.270 1.00 0.00 H new ATOM 0 HG12 VAL A 57 4.653 4.044 -5.520 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.251 5.463 -6.412 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.270 3.892 -8.136 1.00 0.00 H new ATOM 0 HG22 VAL A 57 7.661 5.420 -7.312 1.00 0.00 H new ATOM 0 HG23 VAL A 57 8.650 3.971 -7.015 1.00 0.00 H new ATOM 844 N PHE A 58 9.045 3.393 -3.633 1.00 0.00 N ATOM 845 CA PHE A 58 10.431 3.016 -3.383 1.00 0.00 C ATOM 846 C PHE A 58 10.650 1.531 -3.653 1.00 0.00 C ATOM 847 O PHE A 58 10.624 0.699 -2.745 1.00 0.00 O ATOM 848 CB PHE A 58 10.819 3.347 -1.940 1.00 0.00 C ATOM 849 CG PHE A 58 11.149 4.796 -1.724 1.00 0.00 C ATOM 850 CD1 PHE A 58 10.149 5.755 -1.710 1.00 0.00 C ATOM 851 CD2 PHE A 58 12.462 5.200 -1.536 1.00 0.00 C ATOM 852 CE1 PHE A 58 10.449 7.088 -1.512 1.00 0.00 C ATOM 853 CE2 PHE A 58 12.768 6.533 -1.338 1.00 0.00 C ATOM 854 CZ PHE A 58 11.761 7.479 -1.326 1.00 0.00 C ATOM 0 H PHE A 58 8.367 2.939 -3.020 1.00 0.00 H new ATOM 0 HA PHE A 58 11.064 3.586 -4.063 1.00 0.00 H new ATOM 0 HB2 PHE A 58 9.999 3.067 -1.279 1.00 0.00 H new ATOM 0 HB3 PHE A 58 11.679 2.741 -1.656 1.00 0.00 H new ATOM 0 HD1 PHE A 58 9.122 5.456 -1.856 1.00 0.00 H new ATOM 0 HD2 PHE A 58 13.254 4.465 -1.544 1.00 0.00 H new ATOM 0 HE1 PHE A 58 9.659 7.824 -1.503 1.00 0.00 H new ATOM 0 HE2 PHE A 58 13.795 6.835 -1.193 1.00 0.00 H new ATOM 0 HZ PHE A 58 11.999 8.521 -1.172 1.00 0.00 H new ATOM 864 N PRO A 59 10.870 1.188 -4.931 1.00 0.00 N ATOM 865 CA PRO A 59 11.095 -0.198 -5.350 1.00 0.00 C ATOM 866 C PRO A 59 12.440 -0.736 -4.873 1.00 0.00 C ATOM 867 O PRO A 59 12.741 -1.918 -5.040 1.00 0.00 O ATOM 868 CB PRO A 59 11.065 -0.115 -6.879 1.00 0.00 C ATOM 869 CG PRO A 59 11.454 1.290 -7.190 1.00 0.00 C ATOM 870 CD PRO A 59 10.913 2.127 -6.064 1.00 0.00 C ATOM 0 HA PRO A 59 10.352 -0.877 -4.931 1.00 0.00 H new ATOM 0 HB2 PRO A 59 11.758 -0.826 -7.328 1.00 0.00 H new ATOM 0 HB3 PRO A 59 10.074 -0.347 -7.269 1.00 0.00 H new ATOM 0 HG2 PRO A 59 12.537 1.388 -7.264 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.039 1.607 -8.147 1.00 0.00 H new ATOM 0 HD2 PRO A 59 11.556 2.981 -5.854 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.924 2.522 -6.296 1.00 0.00 H new ATOM 878 N GLU A 60 13.245 0.139 -4.278 1.00 0.00 N ATOM 879 CA GLU A 60 14.558 -0.249 -3.777 1.00 0.00 C ATOM 880 C GLU A 60 14.494 -0.591 -2.291 1.00 0.00 C ATOM 881 O GLU A 60 15.319 -1.348 -1.780 1.00 0.00 O ATOM 882 CB GLU A 60 15.571 0.873 -4.011 1.00 0.00 C ATOM 883 CG GLU A 60 15.388 2.061 -3.080 1.00 0.00 C ATOM 884 CD GLU A 60 15.578 3.389 -3.785 1.00 0.00 C ATOM 885 OE1 GLU A 60 14.686 3.779 -4.568 1.00 0.00 O ATOM 886 OE2 GLU A 60 16.620 4.038 -3.556 1.00 0.00 O ATOM 0 H GLU A 60 13.011 1.121 -4.131 1.00 0.00 H new ATOM 0 HA GLU A 60 14.879 -1.136 -4.323 1.00 0.00 H new ATOM 0 HB2 GLU A 60 16.578 0.475 -3.885 1.00 0.00 H new ATOM 0 HB3 GLU A 60 15.490 1.215 -5.043 1.00 0.00 H new ATOM 0 HG2 GLU A 60 14.390 2.025 -2.643 1.00 0.00 H new ATOM 0 HG3 GLU A 60 16.099 1.986 -2.257 1.00 0.00 H new ATOM 893 N LYS A 61 13.506 -0.028 -1.603 1.00 0.00 N ATOM 894 CA LYS A 61 13.332 -0.272 -0.176 1.00 0.00 C ATOM 895 C LYS A 61 12.162 -1.217 0.076 1.00 0.00 C ATOM 896 O LYS A 61 12.149 -1.956 1.059 1.00 0.00 O ATOM 897 CB LYS A 61 13.102 1.048 0.563 1.00 0.00 C ATOM 898 CG LYS A 61 14.292 1.991 0.507 1.00 0.00 C ATOM 899 CD LYS A 61 15.529 1.366 1.127 1.00 0.00 C ATOM 900 CE LYS A 61 16.157 2.282 2.167 1.00 0.00 C ATOM 901 NZ LYS A 61 15.351 2.333 3.419 1.00 0.00 N ATOM 0 H LYS A 61 12.814 0.600 -2.011 1.00 0.00 H new ATOM 0 HA LYS A 61 14.242 -0.740 0.201 1.00 0.00 H new ATOM 0 HB2 LYS A 61 12.233 1.548 0.135 1.00 0.00 H new ATOM 0 HB3 LYS A 61 12.866 0.835 1.606 1.00 0.00 H new ATOM 0 HG2 LYS A 61 14.498 2.256 -0.530 1.00 0.00 H new ATOM 0 HG3 LYS A 61 14.049 2.916 1.031 1.00 0.00 H new ATOM 0 HD2 LYS A 61 15.264 0.416 1.591 1.00 0.00 H new ATOM 0 HD3 LYS A 61 16.257 1.148 0.346 1.00 0.00 H new ATOM 0 HE2 LYS A 61 17.164 1.934 2.397 1.00 0.00 H new ATOM 0 HE3 LYS A 61 16.253 3.287 1.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 15.811 2.967 4.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 14.398 2.689 3.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 15.280 1.378 3.826 1.00 0.00 H new ATOM 915 N GLY A 62 11.181 -1.189 -0.822 1.00 0.00 N ATOM 916 CA GLY A 62 10.021 -2.050 -0.679 1.00 0.00 C ATOM 917 C GLY A 62 8.880 -1.368 0.050 1.00 0.00 C ATOM 918 O GLY A 62 8.219 -1.979 0.890 1.00 0.00 O ATOM 0 H GLY A 62 11.169 -0.586 -1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 62 9.681 -2.364 -1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 62 10.306 -2.952 -0.138 1.00 0.00 H new ATOM 922 N TYR A 63 8.649 -0.100 -0.270 1.00 0.00 N ATOM 923 CA TYR A 63 7.583 0.666 0.364 1.00 0.00 C ATOM 924 C TYR A 63 7.178 1.855 -0.501 1.00 0.00 C ATOM 925 O TYR A 63 7.860 2.196 -1.468 1.00 0.00 O ATOM 926 CB TYR A 63 8.027 1.154 1.744 1.00 0.00 C ATOM 927 CG TYR A 63 8.924 2.370 1.697 1.00 0.00 C ATOM 928 CD1 TYR A 63 8.397 3.638 1.492 1.00 0.00 C ATOM 929 CD2 TYR A 63 10.299 2.249 1.858 1.00 0.00 C ATOM 930 CE1 TYR A 63 9.213 4.753 1.448 1.00 0.00 C ATOM 931 CE2 TYR A 63 11.122 3.359 1.817 1.00 0.00 C ATOM 932 CZ TYR A 63 10.574 4.608 1.610 1.00 0.00 C ATOM 933 OH TYR A 63 11.391 5.715 1.568 1.00 0.00 O ATOM 0 H TYR A 63 9.186 0.419 -0.965 1.00 0.00 H new ATOM 0 HA TYR A 63 6.719 0.011 0.478 1.00 0.00 H new ATOM 0 HB2 TYR A 63 7.144 1.387 2.339 1.00 0.00 H new ATOM 0 HB3 TYR A 63 8.551 0.346 2.254 1.00 0.00 H new ATOM 0 HD1 TYR A 63 7.331 3.755 1.365 1.00 0.00 H new ATOM 0 HD2 TYR A 63 10.731 1.272 2.018 1.00 0.00 H new ATOM 0 HE1 TYR A 63 8.786 5.732 1.288 1.00 0.00 H new ATOM 0 HE2 TYR A 63 12.189 3.249 1.946 1.00 0.00 H new ATOM 0 HH TYR A 63 11.727 5.839 0.656 1.00 0.00 H new ATOM 943 N SER A 64 6.062 2.485 -0.146 1.00 0.00 N ATOM 944 CA SER A 64 5.564 3.635 -0.892 1.00 0.00 C ATOM 945 C SER A 64 4.819 4.598 0.029 1.00 0.00 C ATOM 946 O SER A 64 4.305 4.201 1.075 1.00 0.00 O ATOM 947 CB SER A 64 4.640 3.176 -2.021 1.00 0.00 C ATOM 948 OG SER A 64 4.389 4.229 -2.935 1.00 0.00 O ATOM 0 H SER A 64 5.486 2.219 0.653 1.00 0.00 H new ATOM 0 HA SER A 64 6.419 4.157 -1.321 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.093 2.335 -2.546 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.698 2.821 -1.603 1.00 0.00 H new ATOM 0 HG SER A 64 4.998 4.974 -2.751 1.00 0.00 H new ATOM 954 N PHE A 65 4.767 5.865 -0.367 1.00 0.00 N ATOM 955 CA PHE A 65 4.087 6.885 0.422 1.00 0.00 C ATOM 956 C PHE A 65 2.869 7.425 -0.321 1.00 0.00 C ATOM 957 O PHE A 65 2.829 7.429 -1.551 1.00 0.00 O ATOM 958 CB PHE A 65 5.048 8.031 0.749 1.00 0.00 C ATOM 959 CG PHE A 65 5.864 7.794 1.987 1.00 0.00 C ATOM 960 CD1 PHE A 65 5.248 7.503 3.194 1.00 0.00 C ATOM 961 CD2 PHE A 65 7.248 7.862 1.945 1.00 0.00 C ATOM 962 CE1 PHE A 65 5.996 7.284 4.336 1.00 0.00 C ATOM 963 CE2 PHE A 65 8.000 7.643 3.083 1.00 0.00 C ATOM 964 CZ PHE A 65 7.374 7.355 4.279 1.00 0.00 C ATOM 0 H PHE A 65 5.188 6.210 -1.230 1.00 0.00 H new ATOM 0 HA PHE A 65 3.750 6.426 1.351 1.00 0.00 H new ATOM 0 HB2 PHE A 65 5.720 8.183 -0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 65 4.476 8.951 0.871 1.00 0.00 H new ATOM 0 HD1 PHE A 65 4.171 7.447 3.243 1.00 0.00 H new ATOM 0 HD2 PHE A 65 7.744 8.089 1.013 1.00 0.00 H new ATOM 0 HE1 PHE A 65 5.504 7.058 5.270 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.078 7.697 3.037 1.00 0.00 H new ATOM 0 HZ PHE A 65 7.961 7.185 5.169 1.00 0.00 H new ATOM 974 N VAL A 66 1.875 7.880 0.436 1.00 0.00 N ATOM 975 CA VAL A 66 0.655 8.422 -0.149 1.00 0.00 C ATOM 976 C VAL A 66 -0.019 9.408 0.799 1.00 0.00 C ATOM 977 O VAL A 66 -0.596 9.012 1.813 1.00 0.00 O ATOM 978 CB VAL A 66 -0.342 7.304 -0.504 1.00 0.00 C ATOM 979 CG1 VAL A 66 -1.667 7.895 -0.963 1.00 0.00 C ATOM 980 CG2 VAL A 66 0.240 6.390 -1.571 1.00 0.00 C ATOM 0 H VAL A 66 1.891 7.884 1.456 1.00 0.00 H new ATOM 0 HA VAL A 66 0.946 8.942 -1.062 1.00 0.00 H new ATOM 0 HB VAL A 66 -0.527 6.709 0.391 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -2.359 7.090 -1.210 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -2.090 8.505 -0.164 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -1.503 8.515 -1.844 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -0.478 5.606 -1.810 1.00 0.00 H new ATOM 0 HG22 VAL A 66 0.456 6.970 -2.469 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.160 5.939 -1.201 1.00 0.00 H new ATOM 990 N ARG A 67 0.059 10.691 0.464 1.00 0.00 N ATOM 991 CA ARG A 67 -0.543 11.733 1.287 1.00 0.00 C ATOM 992 C ARG A 67 -1.906 12.144 0.734 1.00 0.00 C ATOM 993 O ARG A 67 -2.016 12.582 -0.411 1.00 0.00 O ATOM 994 CB ARG A 67 0.378 12.953 1.358 1.00 0.00 C ATOM 995 CG ARG A 67 1.414 12.869 2.467 1.00 0.00 C ATOM 996 CD ARG A 67 2.623 12.051 2.040 1.00 0.00 C ATOM 997 NE ARG A 67 3.879 12.691 2.423 1.00 0.00 N ATOM 998 CZ ARG A 67 4.462 13.649 1.712 1.00 0.00 C ATOM 999 NH1 ARG A 67 3.906 14.077 0.587 1.00 0.00 N ATOM 1000 NH2 ARG A 67 5.605 14.182 2.126 1.00 0.00 N ATOM 0 H ARG A 67 0.533 11.034 -0.371 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.683 11.332 2.291 1.00 0.00 H new ATOM 0 HB2 ARG A 67 0.889 13.068 0.402 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.228 13.847 1.505 1.00 0.00 H new ATOM 0 HG2 ARG A 67 1.733 13.873 2.745 1.00 0.00 H new ATOM 0 HG3 ARG A 67 0.965 12.421 3.353 1.00 0.00 H new ATOM 0 HD2 ARG A 67 2.568 11.060 2.491 1.00 0.00 H new ATOM 0 HD3 ARG A 67 2.602 11.910 0.959 1.00 0.00 H new ATOM 0 HE ARG A 67 4.333 12.385 3.284 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.028 13.670 0.265 1.00 0.00 H new ATOM 0 HH12 ARG A 67 4.357 14.813 0.043 1.00 0.00 H new ATOM 0 HH21 ARG A 67 6.036 13.856 2.991 1.00 0.00 H new ATOM 0 HH22 ARG A 67 6.052 14.918 1.579 1.00 0.00 H new ATOM 1014 N PHE A 68 -2.940 11.997 1.555 1.00 0.00 N ATOM 1015 CA PHE A 68 -4.295 12.350 1.148 1.00 0.00 C ATOM 1016 C PHE A 68 -4.624 13.787 1.544 1.00 0.00 C ATOM 1017 O PHE A 68 -4.034 14.337 2.473 1.00 0.00 O ATOM 1018 CB PHE A 68 -5.306 11.391 1.780 1.00 0.00 C ATOM 1019 CG PHE A 68 -5.384 10.061 1.087 1.00 0.00 C ATOM 1020 CD1 PHE A 68 -4.416 9.094 1.305 1.00 0.00 C ATOM 1021 CD2 PHE A 68 -6.425 9.778 0.217 1.00 0.00 C ATOM 1022 CE1 PHE A 68 -4.483 7.869 0.669 1.00 0.00 C ATOM 1023 CE2 PHE A 68 -6.498 8.553 -0.422 1.00 0.00 C ATOM 1024 CZ PHE A 68 -5.526 7.598 -0.196 1.00 0.00 C ATOM 0 H PHE A 68 -2.866 11.636 2.506 1.00 0.00 H new ATOM 0 HA PHE A 68 -4.355 12.267 0.063 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.040 11.232 2.825 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.292 11.856 1.769 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -3.599 9.300 1.980 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -7.187 10.521 0.036 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.721 7.125 0.848 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -7.315 8.344 -1.097 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.581 6.641 -0.694 1.00 0.00 H new ATOM 1034 N SER A 69 -5.572 14.388 0.831 1.00 0.00 N ATOM 1035 CA SER A 69 -5.978 15.762 1.105 1.00 0.00 C ATOM 1036 C SER A 69 -6.807 15.840 2.383 1.00 0.00 C ATOM 1037 O SER A 69 -7.000 16.917 2.949 1.00 0.00 O ATOM 1038 CB SER A 69 -6.779 16.323 -0.072 1.00 0.00 C ATOM 1039 OG SER A 69 -8.101 15.813 -0.077 1.00 0.00 O ATOM 0 H SER A 69 -6.073 13.946 0.060 1.00 0.00 H new ATOM 0 HA SER A 69 -5.077 16.361 1.241 1.00 0.00 H new ATOM 0 HB2 SER A 69 -6.806 17.411 -0.012 1.00 0.00 H new ATOM 0 HB3 SER A 69 -6.283 16.067 -1.008 1.00 0.00 H new ATOM 0 HG SER A 69 -8.593 16.187 -0.837 1.00 0.00 H new ATOM 1045 N THR A 70 -7.297 14.689 2.834 1.00 0.00 N ATOM 1046 CA THR A 70 -8.107 14.625 4.044 1.00 0.00 C ATOM 1047 C THR A 70 -7.713 13.432 4.907 1.00 0.00 C ATOM 1048 O THR A 70 -7.019 12.524 4.448 1.00 0.00 O ATOM 1049 CB THR A 70 -9.608 14.530 3.711 1.00 0.00 C ATOM 1050 OG1 THR A 70 -9.854 13.395 2.875 1.00 0.00 O ATOM 1051 CG2 THR A 70 -10.088 15.794 3.013 1.00 0.00 C ATOM 0 H THR A 70 -7.147 13.789 2.379 1.00 0.00 H new ATOM 0 HA THR A 70 -7.923 15.546 4.597 1.00 0.00 H new ATOM 0 HB THR A 70 -10.158 14.418 4.645 1.00 0.00 H new ATOM 0 HG1 THR A 70 -10.811 13.341 2.670 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.151 15.704 2.788 1.00 0.00 H new ATOM 0 HG22 THR A 70 -9.927 16.653 3.664 1.00 0.00 H new ATOM 0 HG23 THR A 70 -9.531 15.932 2.086 1.00 0.00 H new ATOM 1059 N HIS A 71 -8.161 13.439 6.159 1.00 0.00 N ATOM 1060 CA HIS A 71 -7.855 12.354 7.086 1.00 0.00 C ATOM 1061 C HIS A 71 -8.791 11.170 6.863 1.00 0.00 C ATOM 1062 O HIS A 71 -8.391 10.015 7.007 1.00 0.00 O ATOM 1063 CB HIS A 71 -7.967 12.844 8.529 1.00 0.00 C ATOM 1064 CG HIS A 71 -7.276 11.956 9.518 1.00 0.00 C ATOM 1065 ND1 HIS A 71 -5.905 11.920 9.668 1.00 0.00 N ATOM 1066 CD2 HIS A 71 -7.775 11.069 10.411 1.00 0.00 C ATOM 1067 CE1 HIS A 71 -5.591 11.048 10.609 1.00 0.00 C ATOM 1068 NE2 HIS A 71 -6.707 10.517 11.076 1.00 0.00 N ATOM 0 H HIS A 71 -8.736 14.183 6.555 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.832 12.025 6.900 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -7.546 13.847 8.597 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.021 12.922 8.797 1.00 0.00 H new ATOM 0 HD1 HIS A 71 -5.238 12.479 9.136 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -8.818 10.838 10.571 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -4.591 10.809 10.941 1.00 0.00 H new ATOM 1076 N GLU A 72 -10.039 11.466 6.513 1.00 0.00 N ATOM 1077 CA GLU A 72 -11.032 10.424 6.273 1.00 0.00 C ATOM 1078 C GLU A 72 -10.585 9.497 5.147 1.00 0.00 C ATOM 1079 O GLU A 72 -10.418 8.294 5.350 1.00 0.00 O ATOM 1080 CB GLU A 72 -12.385 11.049 5.929 1.00 0.00 C ATOM 1081 CG GLU A 72 -13.146 11.563 7.139 1.00 0.00 C ATOM 1082 CD GLU A 72 -13.168 13.077 7.215 1.00 0.00 C ATOM 1083 OE1 GLU A 72 -12.079 13.687 7.246 1.00 0.00 O ATOM 1084 OE2 GLU A 72 -14.276 13.652 7.243 1.00 0.00 O ATOM 0 H GLU A 72 -10.386 12.417 6.389 1.00 0.00 H new ATOM 0 HA GLU A 72 -11.134 9.836 7.185 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -12.228 11.873 5.233 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -12.997 10.308 5.414 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -14.170 11.190 7.105 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -12.691 11.164 8.046 1.00 0.00 H new ATOM 1091 N SER A 73 -10.395 10.065 3.961 1.00 0.00 N ATOM 1092 CA SER A 73 -9.972 9.289 2.801 1.00 0.00 C ATOM 1093 C SER A 73 -8.812 8.365 3.159 1.00 0.00 C ATOM 1094 O SER A 73 -8.843 7.169 2.868 1.00 0.00 O ATOM 1095 CB SER A 73 -9.564 10.220 1.659 1.00 0.00 C ATOM 1096 OG SER A 73 -10.675 10.541 0.840 1.00 0.00 O ATOM 0 H SER A 73 -10.527 11.060 3.778 1.00 0.00 H new ATOM 0 HA SER A 73 -10.814 8.677 2.478 1.00 0.00 H new ATOM 0 HB2 SER A 73 -9.133 11.134 2.067 1.00 0.00 H new ATOM 0 HB3 SER A 73 -8.790 9.744 1.057 1.00 0.00 H new ATOM 0 HG SER A 73 -10.388 11.139 0.118 1.00 0.00 H new ATOM 1102 N ALA A 74 -7.787 8.929 3.791 1.00 0.00 N ATOM 1103 CA ALA A 74 -6.617 8.157 4.191 1.00 0.00 C ATOM 1104 C ALA A 74 -7.009 7.001 5.104 1.00 0.00 C ATOM 1105 O ALA A 74 -6.601 5.860 4.886 1.00 0.00 O ATOM 1106 CB ALA A 74 -5.603 9.057 4.881 1.00 0.00 C ATOM 0 H ALA A 74 -7.744 9.918 4.037 1.00 0.00 H new ATOM 0 HA ALA A 74 -6.163 7.738 3.293 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.734 8.468 5.175 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.292 9.846 4.197 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -6.055 9.503 5.767 1.00 0.00 H new ATOM 1112 N ALA A 75 -7.801 7.301 6.126 1.00 0.00 N ATOM 1113 CA ALA A 75 -8.249 6.286 7.071 1.00 0.00 C ATOM 1114 C ALA A 75 -9.101 5.228 6.378 1.00 0.00 C ATOM 1115 O ALA A 75 -9.200 4.092 6.844 1.00 0.00 O ATOM 1116 CB ALA A 75 -9.026 6.929 8.210 1.00 0.00 C ATOM 0 H ALA A 75 -8.147 8.240 6.322 1.00 0.00 H new ATOM 0 HA ALA A 75 -7.367 5.794 7.481 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -9.354 6.158 8.907 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -8.386 7.641 8.731 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -9.896 7.449 7.809 1.00 0.00 H new ATOM 1122 N HIS A 76 -9.718 5.609 5.263 1.00 0.00 N ATOM 1123 CA HIS A 76 -10.562 4.692 4.505 1.00 0.00 C ATOM 1124 C HIS A 76 -9.718 3.656 3.772 1.00 0.00 C ATOM 1125 O HIS A 76 -10.003 2.459 3.822 1.00 0.00 O ATOM 1126 CB HIS A 76 -11.423 5.467 3.506 1.00 0.00 C ATOM 1127 CG HIS A 76 -12.659 6.055 4.111 1.00 0.00 C ATOM 1128 ND1 HIS A 76 -13.512 5.340 4.925 1.00 0.00 N ATOM 1129 CD2 HIS A 76 -13.186 7.298 4.017 1.00 0.00 C ATOM 1130 CE1 HIS A 76 -14.511 6.118 5.305 1.00 0.00 C ATOM 1131 NE2 HIS A 76 -14.336 7.312 4.768 1.00 0.00 N ATOM 0 H HIS A 76 -9.649 6.546 4.865 1.00 0.00 H new ATOM 0 HA HIS A 76 -11.213 4.171 5.207 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -10.826 6.268 3.069 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -11.708 4.801 2.692 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -12.778 8.125 3.456 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -15.331 5.827 5.945 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -14.954 8.114 4.891 1.00 0.00 H new ATOM 1139 N ALA A 77 -8.677 4.123 3.090 1.00 0.00 N ATOM 1140 CA ALA A 77 -7.791 3.236 2.347 1.00 0.00 C ATOM 1141 C ALA A 77 -6.950 2.382 3.290 1.00 0.00 C ATOM 1142 O ALA A 77 -6.624 1.236 2.980 1.00 0.00 O ATOM 1143 CB ALA A 77 -6.892 4.043 1.421 1.00 0.00 C ATOM 0 H ALA A 77 -8.427 5.110 3.037 1.00 0.00 H new ATOM 0 HA ALA A 77 -8.408 2.567 1.747 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -6.235 3.368 0.872 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -7.506 4.605 0.717 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -6.290 4.735 2.010 1.00 0.00 H new ATOM 1149 N ILE A 78 -6.605 2.947 4.441 1.00 0.00 N ATOM 1150 CA ILE A 78 -5.803 2.236 5.430 1.00 0.00 C ATOM 1151 C ILE A 78 -6.580 1.070 6.033 1.00 0.00 C ATOM 1152 O ILE A 78 -6.191 -0.088 5.891 1.00 0.00 O ATOM 1153 CB ILE A 78 -5.345 3.174 6.563 1.00 0.00 C ATOM 1154 CG1 ILE A 78 -4.267 4.134 6.056 1.00 0.00 C ATOM 1155 CG2 ILE A 78 -4.829 2.365 7.743 1.00 0.00 C ATOM 1156 CD1 ILE A 78 -3.959 5.260 7.017 1.00 0.00 C ATOM 0 H ILE A 78 -6.868 3.894 4.713 1.00 0.00 H new ATOM 0 HA ILE A 78 -4.925 1.854 4.909 1.00 0.00 H new ATOM 0 HB ILE A 78 -6.200 3.762 6.896 1.00 0.00 H new ATOM 0 HG12 ILE A 78 -3.353 3.572 5.863 1.00 0.00 H new ATOM 0 HG13 ILE A 78 -4.588 4.557 5.104 1.00 0.00 H new ATOM 0 HG21 ILE A 78 -4.509 3.041 8.536 1.00 0.00 H new ATOM 0 HG22 ILE A 78 -5.623 1.719 8.116 1.00 0.00 H new ATOM 0 HG23 ILE A 78 -3.984 1.754 7.424 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -3.186 5.900 6.592 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -4.861 5.847 7.191 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -3.607 4.846 7.962 1.00 0.00 H new ATOM 1168 N VAL A 79 -7.682 1.386 6.705 1.00 0.00 N ATOM 1169 CA VAL A 79 -8.517 0.365 7.328 1.00 0.00 C ATOM 1170 C VAL A 79 -8.718 -0.824 6.394 1.00 0.00 C ATOM 1171 O VAL A 79 -8.801 -1.968 6.840 1.00 0.00 O ATOM 1172 CB VAL A 79 -9.893 0.932 7.726 1.00 0.00 C ATOM 1173 CG1 VAL A 79 -9.784 1.752 9.002 1.00 0.00 C ATOM 1174 CG2 VAL A 79 -10.474 1.765 6.593 1.00 0.00 C ATOM 0 H VAL A 79 -8.018 2.341 6.832 1.00 0.00 H new ATOM 0 HA VAL A 79 -7.996 0.033 8.226 1.00 0.00 H new ATOM 0 HB VAL A 79 -10.569 0.099 7.916 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -10.766 2.144 9.267 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -9.415 1.120 9.810 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -9.093 2.580 8.844 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -11.446 2.158 6.891 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -9.802 2.593 6.368 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -10.591 1.142 5.706 1.00 0.00 H new ATOM 1184 N SER A 80 -8.797 -0.544 5.098 1.00 0.00 N ATOM 1185 CA SER A 80 -8.992 -1.590 4.101 1.00 0.00 C ATOM 1186 C SER A 80 -7.653 -2.134 3.613 1.00 0.00 C ATOM 1187 O SER A 80 -7.283 -3.269 3.914 1.00 0.00 O ATOM 1188 CB SER A 80 -9.798 -1.052 2.917 1.00 0.00 C ATOM 1189 OG SER A 80 -11.096 -1.622 2.881 1.00 0.00 O ATOM 0 H SER A 80 -8.729 0.398 4.713 1.00 0.00 H new ATOM 0 HA SER A 80 -9.546 -2.404 4.569 1.00 0.00 H new ATOM 0 HB2 SER A 80 -9.876 0.033 2.989 1.00 0.00 H new ATOM 0 HB3 SER A 80 -9.275 -1.273 1.987 1.00 0.00 H new ATOM 0 HG SER A 80 -11.591 -1.260 2.116 1.00 0.00 H new ATOM 1195 N VAL A 81 -6.928 -1.313 2.859 1.00 0.00 N ATOM 1196 CA VAL A 81 -5.628 -1.710 2.330 1.00 0.00 C ATOM 1197 C VAL A 81 -4.773 -2.366 3.407 1.00 0.00 C ATOM 1198 O VAL A 81 -3.828 -3.094 3.107 1.00 0.00 O ATOM 1199 CB VAL A 81 -4.867 -0.502 1.750 1.00 0.00 C ATOM 1200 CG1 VAL A 81 -3.503 -0.932 1.230 1.00 0.00 C ATOM 1201 CG2 VAL A 81 -5.681 0.163 0.651 1.00 0.00 C ATOM 0 H VAL A 81 -7.219 -0.370 2.601 1.00 0.00 H new ATOM 0 HA VAL A 81 -5.816 -2.429 1.533 1.00 0.00 H new ATOM 0 HB VAL A 81 -4.713 0.226 2.546 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -2.979 -0.067 0.824 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -2.920 -1.359 2.046 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -3.631 -1.679 0.447 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -5.128 1.014 0.253 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -5.868 -0.554 -0.148 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -6.631 0.507 1.059 1.00 0.00 H new ATOM 1211 N ASN A 82 -5.112 -2.104 4.665 1.00 0.00 N ATOM 1212 CA ASN A 82 -4.375 -2.670 5.790 1.00 0.00 C ATOM 1213 C ASN A 82 -4.680 -4.156 5.947 1.00 0.00 C ATOM 1214 O ASN A 82 -5.489 -4.550 6.785 1.00 0.00 O ATOM 1215 CB ASN A 82 -4.725 -1.927 7.081 1.00 0.00 C ATOM 1216 CG ASN A 82 -3.994 -2.489 8.285 1.00 0.00 C ATOM 1217 OD1 ASN A 82 -2.825 -2.864 8.198 1.00 0.00 O ATOM 1218 ND2 ASN A 82 -4.683 -2.548 9.420 1.00 0.00 N ATOM 0 H ASN A 82 -5.892 -1.503 4.931 1.00 0.00 H new ATOM 0 HA ASN A 82 -3.310 -2.555 5.590 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.477 -0.871 6.969 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -5.800 -1.986 7.251 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -4.244 -2.915 10.264 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -5.650 -2.226 9.447 1.00 0.00 H new ATOM 1225 N GLY A 83 -4.024 -4.979 5.132 1.00 0.00 N ATOM 1226 CA GLY A 83 -4.238 -6.412 5.197 1.00 0.00 C ATOM 1227 C GLY A 83 -4.616 -7.003 3.853 1.00 0.00 C ATOM 1228 O GLY A 83 -4.950 -8.185 3.757 1.00 0.00 O ATOM 0 H GLY A 83 -3.349 -4.678 4.429 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -3.332 -6.896 5.561 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -5.026 -6.626 5.919 1.00 0.00 H new ATOM 1232 N THR A 84 -4.567 -6.180 2.811 1.00 0.00 N ATOM 1233 CA THR A 84 -4.910 -6.626 1.467 1.00 0.00 C ATOM 1234 C THR A 84 -3.696 -7.208 0.754 1.00 0.00 C ATOM 1235 O THR A 84 -2.576 -7.155 1.266 1.00 0.00 O ATOM 1236 CB THR A 84 -5.483 -5.473 0.621 1.00 0.00 C ATOM 1237 OG1 THR A 84 -4.498 -4.446 0.461 1.00 0.00 O ATOM 1238 CG2 THR A 84 -6.728 -4.890 1.273 1.00 0.00 C ATOM 0 H THR A 84 -4.293 -5.200 2.872 1.00 0.00 H new ATOM 0 HA THR A 84 -5.670 -7.400 1.576 1.00 0.00 H new ATOM 0 HB THR A 84 -5.756 -5.870 -0.357 1.00 0.00 H new ATOM 0 HG1 THR A 84 -4.345 -4.002 1.321 1.00 0.00 H new ATOM 0 HG21 THR A 84 -7.115 -4.078 0.658 1.00 0.00 H new ATOM 0 HG22 THR A 84 -7.487 -5.667 1.367 1.00 0.00 H new ATOM 0 HG23 THR A 84 -6.476 -4.507 2.262 1.00 0.00 H new ATOM 1246 N THR A 85 -3.922 -7.766 -0.431 1.00 0.00 N ATOM 1247 CA THR A 85 -2.846 -8.360 -1.215 1.00 0.00 C ATOM 1248 C THR A 85 -2.794 -7.764 -2.617 1.00 0.00 C ATOM 1249 O THR A 85 -3.609 -8.102 -3.475 1.00 0.00 O ATOM 1250 CB THR A 85 -3.007 -9.888 -1.324 1.00 0.00 C ATOM 1251 OG1 THR A 85 -3.182 -10.456 -0.021 1.00 0.00 O ATOM 1252 CG2 THR A 85 -1.794 -10.513 -1.996 1.00 0.00 C ATOM 0 H THR A 85 -4.841 -7.819 -0.869 1.00 0.00 H new ATOM 0 HA THR A 85 -1.915 -8.137 -0.694 1.00 0.00 H new ATOM 0 HB THR A 85 -3.887 -10.096 -1.932 1.00 0.00 H new ATOM 0 HG1 THR A 85 -3.285 -11.427 -0.099 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.930 -11.592 -2.062 1.00 0.00 H new ATOM 0 HG22 THR A 85 -1.680 -10.100 -2.998 1.00 0.00 H new ATOM 0 HG23 THR A 85 -0.901 -10.295 -1.410 1.00 0.00 H new ATOM 1260 N ILE A 86 -1.829 -6.879 -2.843 1.00 0.00 N ATOM 1261 CA ILE A 86 -1.671 -6.238 -4.143 1.00 0.00 C ATOM 1262 C ILE A 86 -0.509 -6.849 -4.919 1.00 0.00 C ATOM 1263 O ILE A 86 0.609 -6.939 -4.414 1.00 0.00 O ATOM 1264 CB ILE A 86 -1.436 -4.722 -3.999 1.00 0.00 C ATOM 1265 CG1 ILE A 86 -2.659 -4.053 -3.368 1.00 0.00 C ATOM 1266 CG2 ILE A 86 -1.127 -4.104 -5.354 1.00 0.00 C ATOM 1267 CD1 ILE A 86 -2.495 -2.563 -3.167 1.00 0.00 C ATOM 0 H ILE A 86 -1.145 -6.590 -2.144 1.00 0.00 H new ATOM 0 HA ILE A 86 -2.599 -6.403 -4.691 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.579 -4.561 -3.344 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -3.528 -4.233 -4.000 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -2.863 -4.521 -2.405 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -0.963 -3.033 -5.237 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -0.230 -4.565 -5.768 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -1.966 -4.271 -6.030 1.00 0.00 H new ATOM 0 HD11 ILE A 86 -3.400 -2.155 -2.716 1.00 0.00 H new ATOM 0 HD12 ILE A 86 -1.646 -2.376 -2.510 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -2.321 -2.083 -4.130 1.00 0.00 H new ATOM 1279 N GLU A 87 -0.783 -7.268 -6.151 1.00 0.00 N ATOM 1280 CA GLU A 87 0.241 -7.871 -6.997 1.00 0.00 C ATOM 1281 C GLU A 87 0.882 -9.071 -6.305 1.00 0.00 C ATOM 1282 O GLU A 87 2.091 -9.278 -6.392 1.00 0.00 O ATOM 1283 CB GLU A 87 1.313 -6.839 -7.352 1.00 0.00 C ATOM 1284 CG GLU A 87 0.779 -5.647 -8.128 1.00 0.00 C ATOM 1285 CD GLU A 87 0.668 -5.922 -9.615 1.00 0.00 C ATOM 1286 OE1 GLU A 87 -0.235 -6.687 -10.013 1.00 0.00 O ATOM 1287 OE2 GLU A 87 1.487 -5.372 -10.382 1.00 0.00 O ATOM 0 H GLU A 87 -1.704 -7.201 -6.585 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.238 -8.216 -7.913 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.781 -6.484 -6.434 1.00 0.00 H new ATOM 0 HB3 GLU A 87 2.092 -7.325 -7.940 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -0.202 -5.374 -7.738 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.435 -4.791 -7.968 1.00 0.00 H new ATOM 1294 N GLY A 88 0.061 -9.858 -5.617 1.00 0.00 N ATOM 1295 CA GLY A 88 0.565 -11.027 -4.919 1.00 0.00 C ATOM 1296 C GLY A 88 1.470 -10.663 -3.759 1.00 0.00 C ATOM 1297 O GLY A 88 2.219 -11.503 -3.259 1.00 0.00 O ATOM 0 H GLY A 88 -0.944 -9.707 -5.530 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.274 -11.616 -4.550 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.113 -11.657 -5.620 1.00 0.00 H new ATOM 1301 N HIS A 89 1.404 -9.407 -3.330 1.00 0.00 N ATOM 1302 CA HIS A 89 2.225 -8.934 -2.221 1.00 0.00 C ATOM 1303 C HIS A 89 1.360 -8.290 -1.140 1.00 0.00 C ATOM 1304 O HIS A 89 0.494 -7.466 -1.434 1.00 0.00 O ATOM 1305 CB HIS A 89 3.266 -7.932 -2.720 1.00 0.00 C ATOM 1306 CG HIS A 89 4.288 -8.536 -3.634 1.00 0.00 C ATOM 1307 ND1 HIS A 89 4.400 -8.501 -4.983 1.00 0.00 N flip ATOM 1308 CD2 HIS A 89 5.355 -9.283 -3.181 1.00 0.00 C flip ATOM 1309 CE1 HIS A 89 5.522 -9.219 -5.316 1.00 0.00 C flip ATOM 1310 NE2 HIS A 89 6.080 -9.680 -4.210 1.00 0.00 N flip ATOM 0 H HIS A 89 0.791 -8.699 -3.733 1.00 0.00 H new ATOM 0 HA HIS A 89 2.737 -9.794 -1.789 1.00 0.00 H new ATOM 0 HB2 HIS A 89 2.757 -7.122 -3.242 1.00 0.00 H new ATOM 0 HB3 HIS A 89 3.773 -7.490 -1.862 1.00 0.00 H new ATOM 0 HD1 HIS A 89 3.769 -8.029 -5.631 1.00 0.00 H new ATOM 0 HD2 HIS A 89 5.565 -9.508 -2.146 1.00 0.00 H new ATOM 0 HE1 HIS A 89 5.889 -9.381 -6.319 1.00 0.00 H new ATOM 1318 N VAL A 90 1.602 -8.672 0.110 1.00 0.00 N ATOM 1319 CA VAL A 90 0.845 -8.133 1.233 1.00 0.00 C ATOM 1320 C VAL A 90 1.258 -6.696 1.534 1.00 0.00 C ATOM 1321 O VAL A 90 2.369 -6.442 1.999 1.00 0.00 O ATOM 1322 CB VAL A 90 1.038 -8.985 2.502 1.00 0.00 C ATOM 1323 CG1 VAL A 90 2.482 -8.919 2.976 1.00 0.00 C ATOM 1324 CG2 VAL A 90 0.086 -8.534 3.597 1.00 0.00 C ATOM 0 H VAL A 90 2.316 -9.352 0.370 1.00 0.00 H new ATOM 0 HA VAL A 90 -0.206 -8.155 0.945 1.00 0.00 H new ATOM 0 HB VAL A 90 0.809 -10.023 2.260 1.00 0.00 H new ATOM 0 HG11 VAL A 90 2.599 -9.527 3.873 1.00 0.00 H new ATOM 0 HG12 VAL A 90 3.140 -9.297 2.193 1.00 0.00 H new ATOM 0 HG13 VAL A 90 2.744 -7.885 3.202 1.00 0.00 H new ATOM 0 HG21 VAL A 90 0.237 -9.147 4.485 1.00 0.00 H new ATOM 0 HG22 VAL A 90 0.280 -7.489 3.840 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -0.942 -8.642 3.252 1.00 0.00 H new ATOM 1334 N VAL A 91 0.354 -5.758 1.265 1.00 0.00 N ATOM 1335 CA VAL A 91 0.623 -4.346 1.509 1.00 0.00 C ATOM 1336 C VAL A 91 0.323 -3.970 2.954 1.00 0.00 C ATOM 1337 O VAL A 91 -0.535 -4.574 3.599 1.00 0.00 O ATOM 1338 CB VAL A 91 -0.207 -3.447 0.572 1.00 0.00 C ATOM 1339 CG1 VAL A 91 0.181 -3.684 -0.879 1.00 0.00 C ATOM 1340 CG2 VAL A 91 -1.693 -3.691 0.782 1.00 0.00 C ATOM 0 H VAL A 91 -0.570 -5.951 0.878 1.00 0.00 H new ATOM 0 HA VAL A 91 1.683 -4.187 1.309 1.00 0.00 H new ATOM 0 HB VAL A 91 0.006 -2.405 0.813 1.00 0.00 H new ATOM 0 HG11 VAL A 91 -0.416 -3.040 -1.525 1.00 0.00 H new ATOM 0 HG12 VAL A 91 1.238 -3.455 -1.015 1.00 0.00 H new ATOM 0 HG13 VAL A 91 -0.001 -4.727 -1.138 1.00 0.00 H new ATOM 0 HG21 VAL A 91 -2.265 -3.048 0.113 1.00 0.00 H new ATOM 0 HG22 VAL A 91 -1.924 -4.735 0.569 1.00 0.00 H new ATOM 0 HG23 VAL A 91 -1.956 -3.465 1.815 1.00 0.00 H new ATOM 1350 N LYS A 92 1.035 -2.968 3.460 1.00 0.00 N ATOM 1351 CA LYS A 92 0.844 -2.510 4.832 1.00 0.00 C ATOM 1352 C LYS A 92 0.537 -1.016 4.866 1.00 0.00 C ATOM 1353 O LYS A 92 1.388 -0.189 4.538 1.00 0.00 O ATOM 1354 CB LYS A 92 2.092 -2.804 5.667 1.00 0.00 C ATOM 1355 CG LYS A 92 1.958 -4.036 6.545 1.00 0.00 C ATOM 1356 CD LYS A 92 3.313 -4.523 7.032 1.00 0.00 C ATOM 1357 CE LYS A 92 3.478 -6.019 6.816 1.00 0.00 C ATOM 1358 NZ LYS A 92 4.356 -6.318 5.651 1.00 0.00 N ATOM 0 H LYS A 92 1.749 -2.458 2.941 1.00 0.00 H new ATOM 0 HA LYS A 92 -0.004 -3.048 5.256 1.00 0.00 H new ATOM 0 HB2 LYS A 92 2.944 -2.935 4.999 1.00 0.00 H new ATOM 0 HB3 LYS A 92 2.310 -1.941 6.296 1.00 0.00 H new ATOM 0 HG2 LYS A 92 1.323 -3.807 7.401 1.00 0.00 H new ATOM 0 HG3 LYS A 92 1.464 -4.831 5.986 1.00 0.00 H new ATOM 0 HD2 LYS A 92 4.104 -3.989 6.505 1.00 0.00 H new ATOM 0 HD3 LYS A 92 3.424 -4.293 8.092 1.00 0.00 H new ATOM 0 HE2 LYS A 92 3.899 -6.471 7.714 1.00 0.00 H new ATOM 0 HE3 LYS A 92 2.500 -6.473 6.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 4.443 -7.348 5.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 3.941 -5.908 4.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 5.298 -5.907 5.811 1.00 0.00 H new ATOM 1372 N CYS A 93 -0.683 -0.677 5.269 1.00 0.00 N ATOM 1373 CA CYS A 93 -1.103 0.717 5.348 1.00 0.00 C ATOM 1374 C CYS A 93 -0.948 1.251 6.768 1.00 0.00 C ATOM 1375 O CYS A 93 -1.520 0.707 7.713 1.00 0.00 O ATOM 1376 CB CYS A 93 -2.556 0.862 4.891 1.00 0.00 C ATOM 1377 SG CYS A 93 -2.753 1.737 3.322 1.00 0.00 S ATOM 0 H CYS A 93 -1.399 -1.349 5.546 1.00 0.00 H new ATOM 0 HA CYS A 93 -0.463 1.301 4.687 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -2.997 -0.130 4.799 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -3.117 1.390 5.662 1.00 0.00 H new ATOM 0 HG CYS A 93 -3.482 2.797 3.505 1.00 0.00 H new ATOM 1383 N TYR A 94 -0.170 2.318 6.911 1.00 0.00 N ATOM 1384 CA TYR A 94 0.064 2.925 8.217 1.00 0.00 C ATOM 1385 C TYR A 94 -0.036 4.444 8.138 1.00 0.00 C ATOM 1386 O TYR A 94 -0.324 5.004 7.080 1.00 0.00 O ATOM 1387 CB TYR A 94 1.439 2.519 8.751 1.00 0.00 C ATOM 1388 CG TYR A 94 1.605 1.027 8.926 1.00 0.00 C ATOM 1389 CD1 TYR A 94 0.686 0.286 9.659 1.00 0.00 C ATOM 1390 CD2 TYR A 94 2.681 0.356 8.358 1.00 0.00 C ATOM 1391 CE1 TYR A 94 0.833 -1.077 9.822 1.00 0.00 C ATOM 1392 CE2 TYR A 94 2.836 -1.008 8.514 1.00 0.00 C ATOM 1393 CZ TYR A 94 1.910 -1.720 9.248 1.00 0.00 C ATOM 1394 OH TYR A 94 2.060 -3.079 9.407 1.00 0.00 O ATOM 0 H TYR A 94 0.310 2.781 6.139 1.00 0.00 H new ATOM 0 HA TYR A 94 -0.705 2.565 8.900 1.00 0.00 H new ATOM 0 HB2 TYR A 94 2.207 2.884 8.068 1.00 0.00 H new ATOM 0 HB3 TYR A 94 1.606 3.009 9.710 1.00 0.00 H new ATOM 0 HD1 TYR A 94 -0.159 0.786 10.110 1.00 0.00 H new ATOM 0 HD2 TYR A 94 3.409 0.910 7.784 1.00 0.00 H new ATOM 0 HE1 TYR A 94 0.109 -1.637 10.396 1.00 0.00 H new ATOM 0 HE2 TYR A 94 3.677 -1.514 8.064 1.00 0.00 H new ATOM 0 HH TYR A 94 1.179 -3.495 9.515 1.00 0.00 H new ATOM 1404 N TRP A 95 0.206 5.105 9.264 1.00 0.00 N ATOM 1405 CA TRP A 95 0.145 6.562 9.323 1.00 0.00 C ATOM 1406 C TRP A 95 1.532 7.172 9.154 1.00 0.00 C ATOM 1407 O TRP A 95 2.175 7.554 10.130 1.00 0.00 O ATOM 1408 CB TRP A 95 -0.466 7.013 10.651 1.00 0.00 C ATOM 1409 CG TRP A 95 -1.964 6.999 10.650 1.00 0.00 C ATOM 1410 CD1 TRP A 95 -2.777 6.258 11.460 1.00 0.00 C ATOM 1411 CD2 TRP A 95 -2.829 7.759 9.799 1.00 0.00 C ATOM 1412 NE1 TRP A 95 -4.095 6.512 11.164 1.00 0.00 N ATOM 1413 CE2 TRP A 95 -4.153 7.430 10.148 1.00 0.00 C ATOM 1414 CE3 TRP A 95 -2.613 8.688 8.777 1.00 0.00 C ATOM 1415 CZ2 TRP A 95 -5.254 7.996 9.510 1.00 0.00 C ATOM 1416 CZ3 TRP A 95 -3.706 9.248 8.144 1.00 0.00 C ATOM 1417 CH2 TRP A 95 -5.012 8.902 8.512 1.00 0.00 C ATOM 0 H TRP A 95 0.446 4.656 10.148 1.00 0.00 H new ATOM 0 HA TRP A 95 -0.486 6.909 8.504 1.00 0.00 H new ATOM 0 HB2 TRP A 95 -0.104 6.364 11.448 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -0.119 8.021 10.879 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -2.434 5.573 12.221 1.00 0.00 H new ATOM 0 HE1 TRP A 95 -4.899 6.087 11.625 1.00 0.00 H new ATOM 0 HE3 TRP A 95 -1.610 8.963 8.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 -6.262 7.730 9.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 -3.550 9.965 7.352 1.00 0.00 H new ATOM 0 HH2 TRP A 95 -5.845 9.359 7.998 1.00 0.00 H new ATOM 1428 N GLY A 96 1.987 7.261 7.907 1.00 0.00 N ATOM 1429 CA GLY A 96 3.295 7.826 7.634 1.00 0.00 C ATOM 1430 C GLY A 96 3.567 9.078 8.445 1.00 0.00 C ATOM 1431 O GLY A 96 2.679 9.910 8.634 1.00 0.00 O ATOM 0 H GLY A 96 1.473 6.952 7.082 1.00 0.00 H new ATOM 0 HA2 GLY A 96 4.061 7.082 7.852 1.00 0.00 H new ATOM 0 HA3 GLY A 96 3.371 8.061 6.572 1.00 0.00 H new