USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 495 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 25 GLN : amide:sc= 0 X(o=0.045,f=0.037) USER MOD Set 1.2: A 66 TYR OH : rot 165:sc= 0.0293 USER MOD Set 1.3: A 70 LYS NZ :NH3+ -145:sc= 0.0159 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0.449 X(o=0.45,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.244 X(o=-0.24,f=-0.14) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 GLN : amide:sc= -0.0666 K(o=-0.067,f=-1.2) USER MOD Single : A 61 HIS : no HD1:sc= -1.52 K(o=-1.5,f=-3.6!) USER MOD Single : A 62 GLN : amide:sc= -0.954 K(o=-0.95,f=-2.8) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -0.412 X(o=-0.41,f=-0.026) USER MOD Single : A 67 TYR OH : rot 180:sc= -2.99! USER MOD Single : A 71 LYS NZ :NH3+ -170:sc= 1.22 (180deg=1.13) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 180 N ILE A 17 7.300 3.549 -10.171 1.00 0.00 N ATOM 181 CA ILE A 17 7.206 4.130 -8.838 1.00 0.00 C ATOM 182 C ILE A 17 7.922 5.475 -8.772 1.00 0.00 C ATOM 183 O ILE A 17 8.949 5.674 -9.421 1.00 0.00 O ATOM 184 CB ILE A 17 7.801 3.192 -7.771 1.00 0.00 C ATOM 185 CG1 ILE A 17 7.116 1.824 -7.825 1.00 0.00 C ATOM 186 CG2 ILE A 17 7.660 3.807 -6.387 1.00 0.00 C ATOM 187 CD1 ILE A 17 7.796 0.775 -6.974 1.00 0.00 C ATOM 0 HA ILE A 17 6.146 4.275 -8.632 1.00 0.00 H new ATOM 0 HB ILE A 17 8.862 3.055 -7.979 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.082 1.931 -7.498 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.089 1.480 -8.859 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.085 3.132 -5.644 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.189 4.760 -6.357 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.605 3.970 -6.167 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.257 -0.169 -7.060 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.822 0.639 -7.315 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.799 1.097 -5.933 1.00 0.00 H new ATOM 199 N ILE A 18 7.374 6.393 -7.983 1.00 0.00 N ATOM 200 CA ILE A 18 7.962 7.717 -7.830 1.00 0.00 C ATOM 201 C ILE A 18 8.521 7.912 -6.425 1.00 0.00 C ATOM 202 O ILE A 18 7.870 7.612 -5.424 1.00 0.00 O ATOM 203 CB ILE A 18 6.934 8.827 -8.120 1.00 0.00 C ATOM 204 CG1 ILE A 18 6.341 8.650 -9.519 1.00 0.00 C ATOM 205 CG2 ILE A 18 7.580 10.197 -7.982 1.00 0.00 C ATOM 206 CD1 ILE A 18 5.190 9.587 -9.811 1.00 0.00 C ATOM 0 H ILE A 18 6.524 6.244 -7.440 1.00 0.00 H new ATOM 0 HA ILE A 18 8.774 7.787 -8.554 1.00 0.00 H new ATOM 0 HB ILE A 18 6.127 8.753 -7.392 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.125 8.809 -10.260 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.999 7.621 -9.632 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.841 10.970 -8.190 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.958 10.320 -6.967 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.404 10.283 -8.690 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.820 9.405 -10.820 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.388 9.413 -9.093 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.532 10.619 -9.731 1.00 0.00 H new ATOM 218 N PRO A 19 9.757 8.428 -6.346 1.00 0.00 N ATOM 219 CA PRO A 19 10.430 8.677 -5.068 1.00 0.00 C ATOM 220 C PRO A 19 9.795 9.825 -4.292 1.00 0.00 C ATOM 221 O PRO A 19 9.994 11.000 -4.601 1.00 0.00 O ATOM 222 CB PRO A 19 11.858 9.038 -5.484 1.00 0.00 C ATOM 223 CG PRO A 19 11.727 9.569 -6.870 1.00 0.00 C ATOM 224 CD PRO A 19 10.591 8.808 -7.498 1.00 0.00 C ATOM 0 HA PRO A 19 10.370 7.817 -4.401 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.289 9.782 -4.814 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.511 8.166 -5.454 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.522 10.639 -6.860 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.650 9.427 -7.432 1.00 0.00 H new ATOM 0 HD2 PRO A 19 10.039 9.424 -8.208 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.946 7.933 -8.043 1.00 0.00 H new ATOM 232 N PRO A 20 9.012 9.481 -3.259 1.00 0.00 N ATOM 233 CA PRO A 20 8.332 10.470 -2.416 1.00 0.00 C ATOM 234 C PRO A 20 9.306 11.255 -1.544 1.00 0.00 C ATOM 235 O PRO A 20 10.477 10.901 -1.405 1.00 0.00 O ATOM 236 CB PRO A 20 7.403 9.617 -1.548 1.00 0.00 C ATOM 237 CG PRO A 20 8.051 8.277 -1.503 1.00 0.00 C ATOM 238 CD PRO A 20 8.730 8.100 -2.833 1.00 0.00 C ATOM 0 HA PRO A 20 7.812 11.223 -3.008 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.297 10.039 -0.549 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.403 9.559 -1.977 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.771 8.219 -0.687 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.313 7.492 -1.334 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.644 7.513 -2.743 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.088 7.583 -3.546 1.00 0.00 H new ATOM 246 N PRO A 21 8.812 12.346 -0.940 1.00 0.00 N ATOM 247 CA PRO A 21 9.622 13.203 -0.069 1.00 0.00 C ATOM 248 C PRO A 21 9.982 12.519 1.245 1.00 0.00 C ATOM 249 O PRO A 21 9.427 11.481 1.604 1.00 0.00 O ATOM 250 CB PRO A 21 8.714 14.409 0.186 1.00 0.00 C ATOM 251 CG PRO A 21 7.331 13.887 0.002 1.00 0.00 C ATOM 252 CD PRO A 21 7.426 12.828 -1.061 1.00 0.00 C ATOM 0 HA PRO A 21 10.578 13.461 -0.525 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.857 14.807 1.191 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.927 15.220 -0.511 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.943 13.472 0.933 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.650 14.683 -0.300 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.706 12.027 -0.895 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.227 13.235 -2.052 1.00 0.00 H new ATOM 260 N PRO A 22 10.933 13.114 1.982 1.00 0.00 N ATOM 261 CA PRO A 22 11.387 12.579 3.269 1.00 0.00 C ATOM 262 C PRO A 22 10.326 12.707 4.357 1.00 0.00 C ATOM 263 O PRO A 22 10.442 12.105 5.424 1.00 0.00 O ATOM 264 CB PRO A 22 12.603 13.446 3.603 1.00 0.00 C ATOM 265 CG PRO A 22 12.370 14.724 2.874 1.00 0.00 C ATOM 266 CD PRO A 22 11.637 14.354 1.615 1.00 0.00 C ATOM 0 HA PRO A 22 11.608 11.513 3.213 1.00 0.00 H new ATOM 0 HB2 PRO A 22 12.687 13.613 4.677 1.00 0.00 H new ATOM 0 HB3 PRO A 22 13.529 12.970 3.281 1.00 0.00 H new ATOM 0 HG2 PRO A 22 11.784 15.417 3.478 1.00 0.00 H new ATOM 0 HG3 PRO A 22 13.313 15.220 2.645 1.00 0.00 H new ATOM 0 HD2 PRO A 22 10.941 15.136 1.310 1.00 0.00 H new ATOM 0 HD3 PRO A 22 12.323 14.196 0.783 1.00 0.00 H new ATOM 274 N ASP A 23 9.293 13.495 4.079 1.00 0.00 N ATOM 275 CA ASP A 23 8.210 13.700 5.034 1.00 0.00 C ATOM 276 C ASP A 23 7.148 12.614 4.894 1.00 0.00 C ATOM 277 O ASP A 23 6.428 12.309 5.845 1.00 0.00 O ATOM 278 CB ASP A 23 7.577 15.078 4.831 1.00 0.00 C ATOM 279 CG ASP A 23 8.223 16.145 5.693 1.00 0.00 C ATOM 280 OD1 ASP A 23 8.459 15.877 6.889 1.00 0.00 O ATOM 281 OD2 ASP A 23 8.490 17.248 5.172 1.00 0.00 O ATOM 0 H ASP A 23 9.183 14.002 3.201 1.00 0.00 H new ATOM 0 HA ASP A 23 8.630 13.645 6.038 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.661 15.362 3.782 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.513 15.023 5.062 1.00 0.00 H new ATOM 286 N VAL A 24 7.056 12.033 3.702 1.00 0.00 N ATOM 287 CA VAL A 24 6.083 10.980 3.437 1.00 0.00 C ATOM 288 C VAL A 24 6.755 9.613 3.376 1.00 0.00 C ATOM 289 O VAL A 24 6.115 8.586 3.599 1.00 0.00 O ATOM 290 CB VAL A 24 5.331 11.230 2.117 1.00 0.00 C ATOM 291 CG1 VAL A 24 4.238 10.191 1.919 1.00 0.00 C ATOM 292 CG2 VAL A 24 4.751 12.637 2.093 1.00 0.00 C ATOM 0 H VAL A 24 7.644 12.274 2.904 1.00 0.00 H new ATOM 0 HA VAL A 24 5.369 10.994 4.261 1.00 0.00 H new ATOM 0 HB VAL A 24 6.039 11.139 1.293 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.718 10.384 0.981 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.683 9.196 1.889 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.529 10.247 2.745 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.223 12.797 1.153 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.057 12.759 2.925 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.557 13.365 2.184 1.00 0.00 H new ATOM 302 N GLN A 25 8.049 9.609 3.071 1.00 0.00 N ATOM 303 CA GLN A 25 8.808 8.368 2.980 1.00 0.00 C ATOM 304 C GLN A 25 8.624 7.524 4.237 1.00 0.00 C ATOM 305 O GLN A 25 8.205 6.367 4.182 1.00 0.00 O ATOM 306 CB GLN A 25 10.292 8.668 2.766 1.00 0.00 C ATOM 307 CG GLN A 25 10.796 8.289 1.382 1.00 0.00 C ATOM 308 CD GLN A 25 12.283 7.995 1.362 1.00 0.00 C ATOM 309 OE1 GLN A 25 12.700 6.863 1.112 1.00 0.00 O ATOM 310 NE2 GLN A 25 13.092 9.014 1.626 1.00 0.00 N ATOM 0 H GLN A 25 8.593 10.451 2.883 1.00 0.00 H new ATOM 0 HA GLN A 25 8.432 7.803 2.127 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.466 9.732 2.928 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.874 8.132 3.515 1.00 0.00 H new ATOM 0 HG2 GLN A 25 10.252 7.413 1.029 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.581 9.100 0.686 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.703 9.935 1.828 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.103 8.876 1.627 1.00 0.00 H new ATOM 319 N PRO A 26 8.944 8.113 5.398 1.00 0.00 N ATOM 320 CA PRO A 26 8.822 7.433 6.691 1.00 0.00 C ATOM 321 C PRO A 26 7.368 7.209 7.093 1.00 0.00 C ATOM 322 O PRO A 26 7.081 6.475 8.039 1.00 0.00 O ATOM 323 CB PRO A 26 9.503 8.398 7.665 1.00 0.00 C ATOM 324 CG PRO A 26 9.382 9.735 7.021 1.00 0.00 C ATOM 325 CD PRO A 26 9.450 9.489 5.539 1.00 0.00 C ATOM 0 HA PRO A 26 9.268 6.439 6.672 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.018 8.383 8.641 1.00 0.00 H new ATOM 0 HB3 PRO A 26 10.547 8.128 7.824 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.443 10.216 7.294 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.185 10.398 7.344 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.838 10.201 4.985 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.468 9.583 5.162 1.00 0.00 H new ATOM 333 N VAL A 27 6.454 7.845 6.368 1.00 0.00 N ATOM 334 CA VAL A 27 5.029 7.714 6.649 1.00 0.00 C ATOM 335 C VAL A 27 4.432 6.519 5.914 1.00 0.00 C ATOM 336 O VAL A 27 3.421 5.958 6.338 1.00 0.00 O ATOM 337 CB VAL A 27 4.258 8.986 6.248 1.00 0.00 C ATOM 338 CG1 VAL A 27 2.771 8.816 6.516 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.807 10.196 6.990 1.00 0.00 C ATOM 0 H VAL A 27 6.674 8.456 5.582 1.00 0.00 H new ATOM 0 HA VAL A 27 4.931 7.563 7.724 1.00 0.00 H new ATOM 0 HB VAL A 27 4.393 9.151 5.179 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.243 9.725 6.227 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.391 7.975 5.936 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.612 8.626 7.578 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.251 11.086 6.695 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.703 10.042 8.064 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.860 10.327 6.743 1.00 0.00 H new ATOM 349 N ILE A 28 5.064 6.134 4.811 1.00 0.00 N ATOM 350 CA ILE A 28 4.597 5.004 4.018 1.00 0.00 C ATOM 351 C ILE A 28 5.207 3.696 4.510 1.00 0.00 C ATOM 352 O ILE A 28 4.500 2.713 4.728 1.00 0.00 O ATOM 353 CB ILE A 28 4.934 5.185 2.526 1.00 0.00 C ATOM 354 CG1 ILE A 28 4.306 6.474 1.991 1.00 0.00 C ATOM 355 CG2 ILE A 28 4.455 3.984 1.725 1.00 0.00 C ATOM 356 CD1 ILE A 28 4.891 6.930 0.673 1.00 0.00 C ATOM 0 H ILE A 28 5.901 6.588 4.446 1.00 0.00 H new ATOM 0 HA ILE A 28 3.514 4.964 4.135 1.00 0.00 H new ATOM 0 HB ILE A 28 6.016 5.259 2.420 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.233 6.323 1.870 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.435 7.265 2.730 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.701 4.127 0.673 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.945 3.083 2.093 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.376 3.880 1.835 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.398 7.849 0.355 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.959 7.114 0.793 1.00 0.00 H new ATOM 0 HD13 ILE A 28 4.738 6.157 -0.080 1.00 0.00 H new ATOM 368 N ASP A 29 6.524 3.694 4.685 1.00 0.00 N ATOM 369 CA ASP A 29 7.230 2.508 5.155 1.00 0.00 C ATOM 370 C ASP A 29 6.646 2.015 6.476 1.00 0.00 C ATOM 371 O ASP A 29 6.735 0.832 6.803 1.00 0.00 O ATOM 372 CB ASP A 29 8.720 2.809 5.323 1.00 0.00 C ATOM 373 CG ASP A 29 9.031 3.471 6.651 1.00 0.00 C ATOM 374 OD1 ASP A 29 8.335 4.445 7.006 1.00 0.00 O ATOM 375 OD2 ASP A 29 9.971 3.015 7.335 1.00 0.00 O ATOM 0 H ASP A 29 7.124 4.500 4.509 1.00 0.00 H new ATOM 0 HA ASP A 29 7.107 1.723 4.409 1.00 0.00 H new ATOM 0 HB2 ASP A 29 9.286 1.881 5.241 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.051 3.457 4.511 1.00 0.00 H new ATOM 380 N LYS A 30 6.050 2.931 7.232 1.00 0.00 N ATOM 381 CA LYS A 30 5.451 2.592 8.517 1.00 0.00 C ATOM 382 C LYS A 30 4.234 1.692 8.329 1.00 0.00 C ATOM 383 O LYS A 30 4.197 0.568 8.831 1.00 0.00 O ATOM 384 CB LYS A 30 5.047 3.863 9.266 1.00 0.00 C ATOM 385 CG LYS A 30 5.560 3.916 10.695 1.00 0.00 C ATOM 386 CD LYS A 30 4.419 3.954 11.696 1.00 0.00 C ATOM 387 CE LYS A 30 4.931 4.104 13.121 1.00 0.00 C ATOM 388 NZ LYS A 30 4.778 5.498 13.622 1.00 0.00 N ATOM 0 H LYS A 30 5.969 3.915 6.976 1.00 0.00 H new ATOM 0 HA LYS A 30 6.194 2.052 9.104 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.422 4.730 8.722 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.960 3.939 9.276 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.187 3.046 10.890 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.188 4.797 10.824 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.753 4.784 11.459 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.831 3.040 11.614 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.389 3.421 13.775 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.982 3.817 13.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.138 5.558 14.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.316 6.147 13.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.773 5.764 13.608 1.00 0.00 H new ATOM 402 N LEU A 31 3.241 2.191 7.601 1.00 0.00 N ATOM 403 CA LEU A 31 2.022 1.432 7.345 1.00 0.00 C ATOM 404 C LEU A 31 2.335 0.131 6.612 1.00 0.00 C ATOM 405 O LEU A 31 1.818 -0.930 6.961 1.00 0.00 O ATOM 406 CB LEU A 31 1.039 2.268 6.526 1.00 0.00 C ATOM 407 CG LEU A 31 -0.246 1.561 6.093 1.00 0.00 C ATOM 408 CD1 LEU A 31 -1.270 1.579 7.217 1.00 0.00 C ATOM 409 CD2 LEU A 31 -0.816 2.210 4.840 1.00 0.00 C ATOM 0 H LEU A 31 3.256 3.119 7.177 1.00 0.00 H new ATOM 0 HA LEU A 31 1.568 1.187 8.305 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.767 3.147 7.110 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.552 2.624 5.633 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.007 0.523 5.864 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.178 1.071 6.890 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.862 1.068 8.089 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.505 2.611 7.478 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.730 1.694 4.547 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.040 3.257 5.042 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.087 2.144 4.032 1.00 0.00 H new ATOM 421 N ALA A 32 3.187 0.221 5.596 1.00 0.00 N ATOM 422 CA ALA A 32 3.572 -0.948 4.816 1.00 0.00 C ATOM 423 C ALA A 32 4.150 -2.039 5.712 1.00 0.00 C ATOM 424 O ALA A 32 3.943 -3.227 5.469 1.00 0.00 O ATOM 425 CB ALA A 32 4.576 -0.559 3.741 1.00 0.00 C ATOM 0 H ALA A 32 3.624 1.092 5.294 1.00 0.00 H new ATOM 0 HA ALA A 32 2.677 -1.344 4.335 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.854 -1.442 3.166 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.129 0.180 3.076 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.465 -0.136 4.209 1.00 0.00 H new ATOM 431 N GLU A 33 4.875 -1.626 6.747 1.00 0.00 N ATOM 432 CA GLU A 33 5.484 -2.570 7.677 1.00 0.00 C ATOM 433 C GLU A 33 4.446 -3.119 8.651 1.00 0.00 C ATOM 434 O GLU A 33 4.593 -4.225 9.172 1.00 0.00 O ATOM 435 CB GLU A 33 6.619 -1.896 8.451 1.00 0.00 C ATOM 436 CG GLU A 33 7.441 -2.862 9.289 1.00 0.00 C ATOM 437 CD GLU A 33 7.287 -2.618 10.778 1.00 0.00 C ATOM 438 OE1 GLU A 33 6.133 -2.510 11.244 1.00 0.00 O ATOM 439 OE2 GLU A 33 8.319 -2.534 11.475 1.00 0.00 O ATOM 0 H GLU A 33 5.055 -0.645 6.962 1.00 0.00 H new ATOM 0 HA GLU A 33 5.890 -3.400 7.099 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.277 -1.389 7.746 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.199 -1.130 9.102 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.140 -3.884 9.059 1.00 0.00 H new ATOM 0 HG3 GLU A 33 8.492 -2.770 9.016 1.00 0.00 H new ATOM 446 N TYR A 34 3.399 -2.339 8.892 1.00 0.00 N ATOM 447 CA TYR A 34 2.337 -2.746 9.806 1.00 0.00 C ATOM 448 C TYR A 34 1.380 -3.722 9.130 1.00 0.00 C ATOM 449 O TYR A 34 0.972 -4.721 9.723 1.00 0.00 O ATOM 450 CB TYR A 34 1.567 -1.521 10.303 1.00 0.00 C ATOM 451 CG TYR A 34 1.005 -1.684 11.697 1.00 0.00 C ATOM 452 CD1 TYR A 34 1.845 -1.801 12.797 1.00 0.00 C ATOM 453 CD2 TYR A 34 -0.367 -1.721 11.914 1.00 0.00 C ATOM 454 CE1 TYR A 34 1.335 -1.951 14.073 1.00 0.00 C ATOM 455 CE2 TYR A 34 -0.886 -1.869 13.186 1.00 0.00 C ATOM 456 CZ TYR A 34 -0.030 -1.984 14.262 1.00 0.00 C ATOM 457 OH TYR A 34 -0.542 -2.132 15.531 1.00 0.00 O ATOM 0 H TYR A 34 3.262 -1.422 8.468 1.00 0.00 H new ATOM 0 HA TYR A 34 2.797 -3.248 10.657 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.229 -0.655 10.286 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.750 -1.311 9.613 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.915 -1.774 12.653 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.040 -1.633 11.074 1.00 0.00 H new ATOM 0 HE1 TYR A 34 2.002 -2.042 14.917 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -1.955 -1.895 13.337 1.00 0.00 H new ATOM 0 HH TYR A 34 -1.521 -2.135 15.490 1.00 0.00 H new ATOM 467 N VAL A 35 1.027 -3.427 7.883 1.00 0.00 N ATOM 468 CA VAL A 35 0.120 -4.279 7.123 1.00 0.00 C ATOM 469 C VAL A 35 0.777 -5.610 6.777 1.00 0.00 C ATOM 470 O VAL A 35 0.107 -6.638 6.681 1.00 0.00 O ATOM 471 CB VAL A 35 -0.338 -3.591 5.823 1.00 0.00 C ATOM 472 CG1 VAL A 35 -1.325 -4.473 5.072 1.00 0.00 C ATOM 473 CG2 VAL A 35 -0.949 -2.232 6.126 1.00 0.00 C ATOM 0 H VAL A 35 1.355 -2.604 7.377 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.749 -4.460 7.755 1.00 0.00 H new ATOM 0 HB VAL A 35 0.534 -3.438 5.187 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.638 -3.971 4.156 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.849 -5.421 4.822 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.197 -4.660 5.699 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.267 -1.760 5.196 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.810 -2.358 6.782 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.208 -1.601 6.618 1.00 0.00 H new ATOM 483 N ALA A 36 2.092 -5.584 6.590 1.00 0.00 N ATOM 484 CA ALA A 36 2.841 -6.789 6.257 1.00 0.00 C ATOM 485 C ALA A 36 2.805 -7.793 7.404 1.00 0.00 C ATOM 486 O ALA A 36 2.857 -9.003 7.185 1.00 0.00 O ATOM 487 CB ALA A 36 4.279 -6.437 5.905 1.00 0.00 C ATOM 0 H ALA A 36 2.661 -4.741 6.664 1.00 0.00 H new ATOM 0 HA ALA A 36 2.370 -7.251 5.390 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.826 -7.347 5.659 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.289 -5.764 5.048 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.753 -5.948 6.756 1.00 0.00 H new ATOM 493 N ARG A 37 2.717 -7.282 8.628 1.00 0.00 N ATOM 494 CA ARG A 37 2.677 -8.133 9.811 1.00 0.00 C ATOM 495 C ARG A 37 1.237 -8.443 10.208 1.00 0.00 C ATOM 496 O ARG A 37 0.856 -9.605 10.342 1.00 0.00 O ATOM 497 CB ARG A 37 3.405 -7.460 10.975 1.00 0.00 C ATOM 498 CG ARG A 37 4.845 -7.919 11.139 1.00 0.00 C ATOM 499 CD ARG A 37 4.920 -9.364 11.605 1.00 0.00 C ATOM 500 NE ARG A 37 6.281 -9.755 11.962 1.00 0.00 N ATOM 501 CZ ARG A 37 7.222 -10.043 11.069 1.00 0.00 C ATOM 502 NH1 ARG A 37 6.949 -9.984 9.772 1.00 0.00 N ATOM 503 NH2 ARG A 37 8.437 -10.390 11.472 1.00 0.00 N ATOM 0 H ARG A 37 2.672 -6.282 8.826 1.00 0.00 H new ATOM 0 HA ARG A 37 3.180 -9.070 9.571 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.391 -6.380 10.826 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.861 -7.661 11.898 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.372 -7.814 10.190 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.353 -7.277 11.859 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.266 -9.501 12.466 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.550 -10.019 10.816 1.00 0.00 H new ATOM 0 HE ARG A 37 6.523 -9.810 12.951 1.00 0.00 H new ATOM 0 HH11 ARG A 37 6.016 -9.717 9.459 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.673 -10.205 9.088 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.650 -10.436 12.468 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.158 -10.611 10.785 1.00 0.00 H new ATOM 517 N ASN A 38 0.442 -7.395 10.397 1.00 0.00 N ATOM 518 CA ASN A 38 -0.956 -7.555 10.781 1.00 0.00 C ATOM 519 C ASN A 38 -1.741 -8.277 9.690 1.00 0.00 C ATOM 520 O ASN A 38 -2.328 -9.332 9.927 1.00 0.00 O ATOM 521 CB ASN A 38 -1.589 -6.191 11.062 1.00 0.00 C ATOM 522 CG ASN A 38 -1.180 -5.630 12.410 1.00 0.00 C ATOM 523 OD1 ASN A 38 -1.953 -5.662 13.368 1.00 0.00 O ATOM 524 ND2 ASN A 38 0.040 -5.113 12.490 1.00 0.00 N ATOM 0 H ASN A 38 0.742 -6.426 10.291 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.990 -8.158 11.688 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.300 -5.491 10.278 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.674 -6.283 11.024 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.371 -4.721 13.372 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.647 -5.108 11.670 1.00 0.00 H new ATOM 531 N GLY A 39 -1.745 -7.701 8.491 1.00 0.00 N ATOM 532 CA GLY A 39 -2.459 -8.303 7.381 1.00 0.00 C ATOM 533 C GLY A 39 -3.142 -7.273 6.504 1.00 0.00 C ATOM 534 O GLY A 39 -3.357 -6.134 6.922 1.00 0.00 O ATOM 0 H GLY A 39 -1.266 -6.828 8.269 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.762 -8.885 6.778 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.204 -8.999 7.767 1.00 0.00 H new ATOM 538 N LEU A 40 -3.483 -7.670 5.283 1.00 0.00 N ATOM 539 CA LEU A 40 -4.144 -6.772 4.343 1.00 0.00 C ATOM 540 C LEU A 40 -5.423 -6.199 4.945 1.00 0.00 C ATOM 541 O LEU A 40 -5.834 -5.086 4.614 1.00 0.00 O ATOM 542 CB LEU A 40 -4.466 -7.510 3.042 1.00 0.00 C ATOM 543 CG LEU A 40 -3.768 -6.989 1.785 1.00 0.00 C ATOM 544 CD1 LEU A 40 -3.492 -8.129 0.817 1.00 0.00 C ATOM 545 CD2 LEU A 40 -4.609 -5.911 1.116 1.00 0.00 C ATOM 0 H LEU A 40 -3.313 -8.608 4.921 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.464 -5.948 4.127 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.205 -8.561 3.169 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -5.543 -7.467 2.880 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.815 -6.549 2.078 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.995 -7.740 -0.072 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.850 -8.867 1.298 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -4.433 -8.599 0.530 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.097 -5.552 0.223 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -5.577 -6.326 0.837 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.756 -5.082 1.808 1.00 0.00 H new ATOM 557 N LYS A 41 -6.048 -6.965 5.833 1.00 0.00 N ATOM 558 CA LYS A 41 -7.278 -6.533 6.486 1.00 0.00 C ATOM 559 C LYS A 41 -7.106 -5.154 7.114 1.00 0.00 C ATOM 560 O LYS A 41 -8.062 -4.385 7.218 1.00 0.00 O ATOM 561 CB LYS A 41 -7.694 -7.545 7.556 1.00 0.00 C ATOM 562 CG LYS A 41 -8.029 -8.917 6.999 1.00 0.00 C ATOM 563 CD LYS A 41 -9.080 -9.620 7.842 1.00 0.00 C ATOM 564 CE LYS A 41 -10.150 -10.266 6.974 1.00 0.00 C ATOM 565 NZ LYS A 41 -11.363 -10.621 7.762 1.00 0.00 N ATOM 0 H LYS A 41 -5.722 -7.889 6.117 1.00 0.00 H new ATOM 0 HA LYS A 41 -8.060 -6.472 5.729 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -6.888 -7.644 8.283 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -8.561 -7.158 8.092 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.390 -8.817 5.975 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.126 -9.526 6.960 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.603 -10.381 8.460 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.544 -8.903 8.520 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -10.426 -9.584 6.170 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -9.745 -11.163 6.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -12.068 -11.058 7.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -11.105 -11.292 8.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -11.764 -9.761 8.188 1.00 0.00 H new ATOM 579 N PHE A 42 -5.882 -4.847 7.529 1.00 0.00 N ATOM 580 CA PHE A 42 -5.585 -3.559 8.147 1.00 0.00 C ATOM 581 C PHE A 42 -5.662 -2.433 7.120 1.00 0.00 C ATOM 582 O PHE A 42 -6.102 -1.327 7.430 1.00 0.00 O ATOM 583 CB PHE A 42 -4.196 -3.586 8.788 1.00 0.00 C ATOM 584 CG PHE A 42 -3.908 -2.386 9.645 1.00 0.00 C ATOM 585 CD1 PHE A 42 -4.227 -2.389 10.993 1.00 0.00 C ATOM 586 CD2 PHE A 42 -3.319 -1.256 9.102 1.00 0.00 C ATOM 587 CE1 PHE A 42 -3.964 -1.286 11.784 1.00 0.00 C ATOM 588 CE2 PHE A 42 -3.053 -0.150 9.888 1.00 0.00 C ATOM 589 CZ PHE A 42 -3.376 -0.166 11.231 1.00 0.00 C ATOM 0 H PHE A 42 -5.080 -5.472 7.449 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.331 -3.374 8.920 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.102 -4.487 9.395 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -3.443 -3.651 8.002 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -4.686 -3.263 11.431 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.065 -1.239 8.053 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.218 -1.301 12.834 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.593 0.725 9.453 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.169 0.696 11.847 1.00 0.00 H new ATOM 599 N GLU A 43 -5.230 -2.724 5.897 1.00 0.00 N ATOM 600 CA GLU A 43 -5.249 -1.736 4.825 1.00 0.00 C ATOM 601 C GLU A 43 -6.664 -1.213 4.593 1.00 0.00 C ATOM 602 O GLU A 43 -6.855 -0.083 4.141 1.00 0.00 O ATOM 603 CB GLU A 43 -4.699 -2.342 3.533 1.00 0.00 C ATOM 604 CG GLU A 43 -4.329 -1.306 2.484 1.00 0.00 C ATOM 605 CD GLU A 43 -3.856 -1.933 1.187 1.00 0.00 C ATOM 606 OE1 GLU A 43 -2.934 -2.775 1.237 1.00 0.00 O ATOM 607 OE2 GLU A 43 -4.405 -1.581 0.123 1.00 0.00 O ATOM 0 H GLU A 43 -4.863 -3.636 5.624 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.616 -0.901 5.124 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.818 -2.939 3.768 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.442 -3.021 3.115 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.193 -0.673 2.283 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.545 -0.659 2.878 1.00 0.00 H new ATOM 614 N THR A 44 -7.654 -2.044 4.903 1.00 0.00 N ATOM 615 CA THR A 44 -9.051 -1.668 4.727 1.00 0.00 C ATOM 616 C THR A 44 -9.493 -0.675 5.796 1.00 0.00 C ATOM 617 O THR A 44 -10.302 0.215 5.535 1.00 0.00 O ATOM 618 CB THR A 44 -9.975 -2.899 4.773 1.00 0.00 C ATOM 619 OG1 THR A 44 -9.368 -3.994 4.077 1.00 0.00 O ATOM 620 CG2 THR A 44 -11.328 -2.585 4.152 1.00 0.00 C ATOM 0 H THR A 44 -7.514 -2.982 5.277 1.00 0.00 H new ATOM 0 HA THR A 44 -9.130 -1.200 3.746 1.00 0.00 H new ATOM 0 HB THR A 44 -10.127 -3.172 5.817 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.961 -4.773 4.112 1.00 0.00 H new ATOM 0 HG21 THR A 44 -11.963 -3.470 4.196 1.00 0.00 H new ATOM 0 HG22 THR A 44 -11.801 -1.771 4.702 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.191 -2.288 3.112 1.00 0.00 H new ATOM 628 N SER A 45 -8.955 -0.833 7.002 1.00 0.00 N ATOM 629 CA SER A 45 -9.297 0.048 8.112 1.00 0.00 C ATOM 630 C SER A 45 -8.768 1.458 7.869 1.00 0.00 C ATOM 631 O SER A 45 -9.510 2.436 7.956 1.00 0.00 O ATOM 632 CB SER A 45 -8.729 -0.503 9.422 1.00 0.00 C ATOM 633 OG SER A 45 -9.758 -1.030 10.242 1.00 0.00 O ATOM 0 H SER A 45 -8.281 -1.563 7.234 1.00 0.00 H new ATOM 0 HA SER A 45 -10.384 0.094 8.186 1.00 0.00 H new ATOM 0 HB2 SER A 45 -7.997 -1.281 9.206 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.204 0.289 9.956 1.00 0.00 H new ATOM 0 HG SER A 45 -9.369 -1.377 11.072 1.00 0.00 H new ATOM 639 N VAL A 46 -7.477 1.555 7.564 1.00 0.00 N ATOM 640 CA VAL A 46 -6.847 2.845 7.307 1.00 0.00 C ATOM 641 C VAL A 46 -7.566 3.595 6.191 1.00 0.00 C ATOM 642 O VAL A 46 -7.578 4.826 6.165 1.00 0.00 O ATOM 643 CB VAL A 46 -5.364 2.678 6.927 1.00 0.00 C ATOM 644 CG1 VAL A 46 -5.228 1.862 5.650 1.00 0.00 C ATOM 645 CG2 VAL A 46 -4.698 4.038 6.773 1.00 0.00 C ATOM 0 H VAL A 46 -6.848 0.756 7.489 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.915 3.421 8.230 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.860 2.139 7.729 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.173 1.755 5.397 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.667 0.876 5.800 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.746 2.370 4.837 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.650 3.902 6.504 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.203 4.604 5.990 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.763 4.584 7.714 1.00 0.00 H new ATOM 655 N ARG A 47 -8.164 2.845 5.271 1.00 0.00 N ATOM 656 CA ARG A 47 -8.885 3.439 4.152 1.00 0.00 C ATOM 657 C ARG A 47 -10.245 3.967 4.600 1.00 0.00 C ATOM 658 O ARG A 47 -10.687 5.026 4.156 1.00 0.00 O ATOM 659 CB ARG A 47 -9.068 2.412 3.033 1.00 0.00 C ATOM 660 CG ARG A 47 -8.883 2.990 1.640 1.00 0.00 C ATOM 661 CD ARG A 47 -9.052 1.925 0.567 1.00 0.00 C ATOM 662 NE ARG A 47 -7.817 1.182 0.334 1.00 0.00 N ATOM 663 CZ ARG A 47 -6.825 1.626 -0.430 1.00 0.00 C ATOM 664 NH1 ARG A 47 -6.923 2.803 -1.031 1.00 0.00 N ATOM 665 NH2 ARG A 47 -5.732 0.891 -0.594 1.00 0.00 N ATOM 0 H ARG A 47 -8.163 1.825 5.279 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.296 4.275 3.776 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -8.356 1.599 3.177 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -10.066 1.979 3.108 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -9.606 3.789 1.478 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.892 3.436 1.559 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -9.841 1.233 0.864 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -9.373 2.395 -0.363 1.00 0.00 H new ATOM 0 HE ARG A 47 -7.710 0.272 0.782 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.762 3.370 -0.908 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -6.160 3.142 -1.617 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -5.653 -0.016 -0.133 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.971 1.233 -1.181 1.00 0.00 H new ATOM 679 N ALA A 48 -10.903 3.220 5.481 1.00 0.00 N ATOM 680 CA ALA A 48 -12.211 3.614 5.990 1.00 0.00 C ATOM 681 C ALA A 48 -12.169 5.017 6.586 1.00 0.00 C ATOM 682 O ALA A 48 -13.178 5.721 6.614 1.00 0.00 O ATOM 683 CB ALA A 48 -12.697 2.612 7.026 1.00 0.00 C ATOM 0 H ALA A 48 -10.552 2.339 5.857 1.00 0.00 H new ATOM 0 HA ALA A 48 -12.911 3.624 5.154 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -13.675 2.918 7.398 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -12.775 1.625 6.569 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -11.990 2.573 7.854 1.00 0.00 H new ATOM 689 N LYS A 49 -10.995 5.417 7.063 1.00 0.00 N ATOM 690 CA LYS A 49 -10.820 6.736 7.658 1.00 0.00 C ATOM 691 C LYS A 49 -10.956 7.831 6.605 1.00 0.00 C ATOM 692 O LYS A 49 -11.512 8.896 6.871 1.00 0.00 O ATOM 693 CB LYS A 49 -9.453 6.835 8.338 1.00 0.00 C ATOM 694 CG LYS A 49 -9.145 5.666 9.258 1.00 0.00 C ATOM 695 CD LYS A 49 -7.779 5.811 9.907 1.00 0.00 C ATOM 696 CE LYS A 49 -7.785 6.886 10.982 1.00 0.00 C ATOM 697 NZ LYS A 49 -6.705 6.674 11.985 1.00 0.00 N ATOM 0 H LYS A 49 -10.150 4.846 7.049 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.601 6.876 8.405 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.680 6.898 7.573 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.409 7.760 8.913 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -9.911 5.599 10.031 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -9.182 4.736 8.691 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.480 4.859 10.345 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -7.038 6.059 9.147 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.662 7.864 10.518 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -8.752 6.891 11.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.743 7.428 12.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.836 5.751 12.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.780 6.695 11.509 1.00 0.00 H new ATOM 711 N ASN A 50 -10.446 7.561 5.408 1.00 0.00 N ATOM 712 CA ASN A 50 -10.511 8.523 4.314 1.00 0.00 C ATOM 713 C ASN A 50 -9.937 9.871 4.740 1.00 0.00 C ATOM 714 O ASN A 50 -10.338 10.917 4.230 1.00 0.00 O ATOM 715 CB ASN A 50 -11.958 8.698 3.846 1.00 0.00 C ATOM 716 CG ASN A 50 -12.048 9.303 2.459 1.00 0.00 C ATOM 717 OD1 ASN A 50 -12.661 10.354 2.267 1.00 0.00 O ATOM 718 ND2 ASN A 50 -11.436 8.642 1.484 1.00 0.00 N ATOM 0 H ASN A 50 -9.983 6.684 5.171 1.00 0.00 H new ATOM 0 HA ASN A 50 -9.913 8.137 3.488 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.458 7.729 3.850 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -12.491 9.335 4.552 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.462 9.001 0.530 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -10.940 7.775 1.689 1.00 0.00 H new ATOM 725 N ASP A 51 -8.996 9.837 5.677 1.00 0.00 N ATOM 726 CA ASP A 51 -8.365 11.055 6.171 1.00 0.00 C ATOM 727 C ASP A 51 -7.290 11.541 5.204 1.00 0.00 C ATOM 728 O ASP A 51 -6.642 10.741 4.529 1.00 0.00 O ATOM 729 CB ASP A 51 -7.754 10.814 7.553 1.00 0.00 C ATOM 730 CG ASP A 51 -7.565 12.099 8.334 1.00 0.00 C ATOM 731 OD1 ASP A 51 -8.553 12.846 8.496 1.00 0.00 O ATOM 732 OD2 ASP A 51 -6.429 12.360 8.784 1.00 0.00 O ATOM 0 H ASP A 51 -8.653 8.979 6.110 1.00 0.00 H new ATOM 0 HA ASP A 51 -9.132 11.825 6.250 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -8.397 10.140 8.119 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -6.791 10.316 7.440 1.00 0.00 H new ATOM 737 N GLN A 52 -7.108 12.856 5.141 1.00 0.00 N ATOM 738 CA GLN A 52 -6.113 13.448 4.254 1.00 0.00 C ATOM 739 C GLN A 52 -4.722 12.900 4.555 1.00 0.00 C ATOM 740 O GLN A 52 -3.879 12.797 3.664 1.00 0.00 O ATOM 741 CB GLN A 52 -6.116 14.971 4.395 1.00 0.00 C ATOM 742 CG GLN A 52 -7.438 15.615 4.008 1.00 0.00 C ATOM 743 CD GLN A 52 -7.512 17.076 4.404 1.00 0.00 C ATOM 744 OE1 GLN A 52 -7.905 17.409 5.522 1.00 0.00 O ATOM 745 NE2 GLN A 52 -7.135 17.958 3.485 1.00 0.00 N ATOM 0 H GLN A 52 -7.636 13.532 5.693 1.00 0.00 H new ATOM 0 HA GLN A 52 -6.373 13.185 3.229 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -5.882 15.233 5.427 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -5.323 15.387 3.773 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -7.579 15.527 2.931 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.255 15.072 4.482 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -6.816 17.637 2.571 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -7.165 18.956 3.694 1.00 0.00 H new ATOM 754 N ARG A 53 -4.488 12.551 5.816 1.00 0.00 N ATOM 755 CA ARG A 53 -3.199 12.015 6.235 1.00 0.00 C ATOM 756 C ARG A 53 -2.912 10.685 5.544 1.00 0.00 C ATOM 757 O ARG A 53 -1.756 10.309 5.355 1.00 0.00 O ATOM 758 CB ARG A 53 -3.167 11.831 7.753 1.00 0.00 C ATOM 759 CG ARG A 53 -2.506 12.983 8.493 1.00 0.00 C ATOM 760 CD ARG A 53 -1.788 12.502 9.744 1.00 0.00 C ATOM 761 NE ARG A 53 -0.457 11.980 9.445 1.00 0.00 N ATOM 762 CZ ARG A 53 0.609 12.751 9.255 1.00 0.00 C ATOM 763 NH1 ARG A 53 0.500 14.069 9.334 1.00 0.00 N ATOM 764 NH2 ARG A 53 1.787 12.201 8.987 1.00 0.00 N ATOM 0 H ARG A 53 -5.175 12.630 6.566 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.427 12.728 5.947 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -4.187 11.714 8.118 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -2.637 10.908 7.987 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -1.796 13.481 7.833 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -3.260 13.722 8.766 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -1.703 13.326 10.453 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.382 11.726 10.227 1.00 0.00 H new ATOM 0 HE ARG A 53 -0.339 10.969 9.378 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -0.404 14.495 9.541 1.00 0.00 H new ATOM 0 HH12 ARG A 53 1.320 14.658 9.188 1.00 0.00 H new ATOM 0 HH21 ARG A 53 1.874 11.187 8.927 1.00 0.00 H new ATOM 0 HH22 ARG A 53 2.605 12.793 8.841 1.00 0.00 H new ATOM 778 N PHE A 54 -3.974 9.978 5.171 1.00 0.00 N ATOM 779 CA PHE A 54 -3.837 8.689 4.503 1.00 0.00 C ATOM 780 C PHE A 54 -4.419 8.742 3.093 1.00 0.00 C ATOM 781 O PHE A 54 -5.311 7.968 2.750 1.00 0.00 O ATOM 782 CB PHE A 54 -4.533 7.594 5.313 1.00 0.00 C ATOM 783 CG PHE A 54 -3.802 7.224 6.572 1.00 0.00 C ATOM 784 CD1 PHE A 54 -2.596 6.545 6.514 1.00 0.00 C ATOM 785 CD2 PHE A 54 -4.322 7.554 7.813 1.00 0.00 C ATOM 786 CE1 PHE A 54 -1.921 6.203 7.671 1.00 0.00 C ATOM 787 CE2 PHE A 54 -3.651 7.215 8.973 1.00 0.00 C ATOM 788 CZ PHE A 54 -2.450 6.538 8.902 1.00 0.00 C ATOM 0 H PHE A 54 -4.938 10.276 5.320 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.774 8.457 4.430 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -5.538 7.927 5.571 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -4.641 6.706 4.691 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -2.178 6.280 5.554 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -5.262 8.082 7.875 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.981 5.674 7.612 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.066 7.480 9.934 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.925 6.271 9.807 1.00 0.00 H new ATOM 798 N GLU A 55 -3.907 9.663 2.282 1.00 0.00 N ATOM 799 CA GLU A 55 -4.377 9.818 0.911 1.00 0.00 C ATOM 800 C GLU A 55 -3.501 9.029 -0.058 1.00 0.00 C ATOM 801 O GLU A 55 -3.971 8.553 -1.092 1.00 0.00 O ATOM 802 CB GLU A 55 -4.388 11.297 0.516 1.00 0.00 C ATOM 803 CG GLU A 55 -3.052 11.990 0.717 1.00 0.00 C ATOM 804 CD GLU A 55 -3.066 13.432 0.247 1.00 0.00 C ATOM 805 OE1 GLU A 55 -4.061 14.136 0.519 1.00 0.00 O ATOM 806 OE2 GLU A 55 -2.081 13.856 -0.394 1.00 0.00 O ATOM 0 H GLU A 55 -3.168 10.312 2.551 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.393 9.426 0.857 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.678 11.383 -0.531 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.148 11.815 1.101 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -2.786 11.959 1.774 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.279 11.443 0.177 1.00 0.00 H new ATOM 813 N PHE A 56 -2.224 8.894 0.284 1.00 0.00 N ATOM 814 CA PHE A 56 -1.281 8.164 -0.555 1.00 0.00 C ATOM 815 C PHE A 56 -1.772 6.743 -0.816 1.00 0.00 C ATOM 816 O PHE A 56 -1.427 6.131 -1.828 1.00 0.00 O ATOM 817 CB PHE A 56 0.099 8.125 0.107 1.00 0.00 C ATOM 818 CG PHE A 56 0.108 7.418 1.432 1.00 0.00 C ATOM 819 CD1 PHE A 56 -0.209 8.097 2.597 1.00 0.00 C ATOM 820 CD2 PHE A 56 0.434 6.074 1.512 1.00 0.00 C ATOM 821 CE1 PHE A 56 -0.200 7.449 3.817 1.00 0.00 C ATOM 822 CE2 PHE A 56 0.445 5.420 2.730 1.00 0.00 C ATOM 823 CZ PHE A 56 0.126 6.108 3.884 1.00 0.00 C ATOM 0 H PHE A 56 -1.818 9.281 1.136 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.204 8.684 -1.510 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.801 7.631 -0.564 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.455 9.146 0.246 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.466 9.145 2.551 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.682 5.531 0.612 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -0.448 7.990 4.718 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.703 4.372 2.779 1.00 0.00 H new ATOM 0 HZ PHE A 56 0.131 5.599 4.837 1.00 0.00 H new ATOM 833 N LEU A 57 -2.579 6.224 0.103 1.00 0.00 N ATOM 834 CA LEU A 57 -3.118 4.875 -0.027 1.00 0.00 C ATOM 835 C LEU A 57 -4.147 4.806 -1.151 1.00 0.00 C ATOM 836 O LEU A 57 -4.359 3.750 -1.746 1.00 0.00 O ATOM 837 CB LEU A 57 -3.754 4.430 1.291 1.00 0.00 C ATOM 838 CG LEU A 57 -2.804 3.825 2.325 1.00 0.00 C ATOM 839 CD1 LEU A 57 -3.281 4.136 3.735 1.00 0.00 C ATOM 840 CD2 LEU A 57 -2.680 2.323 2.120 1.00 0.00 C ATOM 0 H LEU A 57 -2.874 6.717 0.946 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.295 4.203 -0.271 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.248 5.291 1.741 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.530 3.698 1.068 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.819 4.272 2.191 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.592 3.697 4.457 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.316 5.216 3.877 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.277 3.718 3.883 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.000 1.909 2.865 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.661 1.859 2.226 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.290 2.123 1.122 1.00 0.00 H new ATOM 852 N GLN A 58 -4.781 5.938 -1.436 1.00 0.00 N ATOM 853 CA GLN A 58 -5.787 6.006 -2.490 1.00 0.00 C ATOM 854 C GLN A 58 -5.227 5.488 -3.811 1.00 0.00 C ATOM 855 O GLN A 58 -4.020 5.518 -4.056 1.00 0.00 O ATOM 856 CB GLN A 58 -6.282 7.443 -2.660 1.00 0.00 C ATOM 857 CG GLN A 58 -7.070 7.960 -1.467 1.00 0.00 C ATOM 858 CD GLN A 58 -8.509 7.484 -1.467 1.00 0.00 C ATOM 859 OE1 GLN A 58 -9.154 7.419 -2.515 1.00 0.00 O ATOM 860 NE2 GLN A 58 -9.022 7.148 -0.290 1.00 0.00 N ATOM 0 H GLN A 58 -4.616 6.821 -0.952 1.00 0.00 H new ATOM 0 HA GLN A 58 -6.625 5.373 -2.199 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -5.426 8.096 -2.830 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -6.908 7.500 -3.551 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -6.584 7.635 -0.547 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -7.052 9.050 -1.469 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -8.452 7.217 0.553 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -9.986 6.821 -0.229 1.00 0.00 H new ATOM 869 N PRO A 59 -6.121 5.002 -4.684 1.00 0.00 N ATOM 870 CA PRO A 59 -5.739 4.469 -5.995 1.00 0.00 C ATOM 871 C PRO A 59 -5.257 5.560 -6.946 1.00 0.00 C ATOM 872 O PRO A 59 -4.211 5.425 -7.580 1.00 0.00 O ATOM 873 CB PRO A 59 -7.035 3.841 -6.514 1.00 0.00 C ATOM 874 CG PRO A 59 -8.122 4.582 -5.814 1.00 0.00 C ATOM 875 CD PRO A 59 -7.575 4.936 -4.458 1.00 0.00 C ATOM 0 HA PRO A 59 -4.908 3.767 -5.923 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.119 3.944 -7.596 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.075 2.775 -6.291 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.403 5.478 -6.368 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.018 3.968 -5.725 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.970 5.887 -4.101 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.832 4.184 -3.712 1.00 0.00 H new ATOM 883 N TRP A 60 -6.026 6.638 -7.039 1.00 0.00 N ATOM 884 CA TRP A 60 -5.677 7.753 -7.913 1.00 0.00 C ATOM 885 C TRP A 60 -4.304 8.314 -7.557 1.00 0.00 C ATOM 886 O TRP A 60 -3.582 8.810 -8.423 1.00 0.00 O ATOM 887 CB TRP A 60 -6.733 8.855 -7.816 1.00 0.00 C ATOM 888 CG TRP A 60 -6.852 9.443 -6.443 1.00 0.00 C ATOM 889 CD1 TRP A 60 -7.711 9.052 -5.455 1.00 0.00 C ATOM 890 CD2 TRP A 60 -6.090 10.530 -5.907 1.00 0.00 C ATOM 891 NE1 TRP A 60 -7.528 9.830 -4.338 1.00 0.00 N ATOM 892 CE2 TRP A 60 -6.538 10.744 -4.589 1.00 0.00 C ATOM 893 CE3 TRP A 60 -5.070 11.342 -6.411 1.00 0.00 C ATOM 894 CZ2 TRP A 60 -6.002 11.736 -3.772 1.00 0.00 C ATOM 895 CZ3 TRP A 60 -4.539 12.326 -5.599 1.00 0.00 C ATOM 896 CH2 TRP A 60 -5.005 12.516 -4.291 1.00 0.00 C ATOM 0 H TRP A 60 -6.895 6.764 -6.520 1.00 0.00 H new ATOM 0 HA TRP A 60 -5.643 7.382 -8.937 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.487 9.647 -8.523 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.700 8.450 -8.115 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.428 8.249 -5.540 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -8.045 9.742 -3.463 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -4.703 11.203 -7.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -6.361 11.884 -2.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -3.751 12.960 -5.979 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -4.569 13.293 -3.681 1.00 0.00 H new ATOM 907 N HIS A 61 -3.950 8.232 -6.279 1.00 0.00 N ATOM 908 CA HIS A 61 -2.662 8.732 -5.809 1.00 0.00 C ATOM 909 C HIS A 61 -1.513 7.967 -6.459 1.00 0.00 C ATOM 910 O HIS A 61 -1.643 6.785 -6.776 1.00 0.00 O ATOM 911 CB HIS A 61 -2.571 8.617 -4.287 1.00 0.00 C ATOM 912 CG HIS A 61 -2.120 9.878 -3.617 1.00 0.00 C ATOM 913 ND1 HIS A 61 -0.855 10.403 -3.774 1.00 0.00 N ATOM 914 CD2 HIS A 61 -2.775 10.721 -2.785 1.00 0.00 C ATOM 915 CE1 HIS A 61 -0.750 11.513 -3.066 1.00 0.00 C ATOM 916 NE2 HIS A 61 -1.902 11.729 -2.457 1.00 0.00 N ATOM 0 H HIS A 61 -4.536 7.825 -5.550 1.00 0.00 H new ATOM 0 HA HIS A 61 -2.582 9.782 -6.091 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -3.548 8.335 -3.893 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.881 7.813 -4.032 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -3.794 10.620 -2.443 1.00 0.00 H new ATOM 0 HE1 HIS A 61 0.128 12.138 -2.997 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -2.109 12.517 -1.843 1.00 0.00 H new ATOM 924 N GLN A 62 -0.389 8.649 -6.654 1.00 0.00 N ATOM 925 CA GLN A 62 0.782 8.034 -7.267 1.00 0.00 C ATOM 926 C GLN A 62 1.640 7.333 -6.219 1.00 0.00 C ATOM 927 O GLN A 62 2.217 6.277 -6.480 1.00 0.00 O ATOM 928 CB GLN A 62 1.612 9.087 -8.001 1.00 0.00 C ATOM 929 CG GLN A 62 2.064 10.235 -7.112 1.00 0.00 C ATOM 930 CD GLN A 62 2.937 11.233 -7.846 1.00 0.00 C ATOM 931 OE1 GLN A 62 2.925 11.300 -9.075 1.00 0.00 O ATOM 932 NE2 GLN A 62 3.700 12.018 -7.094 1.00 0.00 N ATOM 0 H GLN A 62 -0.265 9.628 -6.396 1.00 0.00 H new ATOM 0 HA GLN A 62 0.436 7.290 -7.984 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.489 8.608 -8.435 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.026 9.488 -8.828 1.00 0.00 H new ATOM 0 HG2 GLN A 62 1.188 10.748 -6.714 1.00 0.00 H new ATOM 0 HG3 GLN A 62 2.614 9.835 -6.260 1.00 0.00 H new ATOM 0 HE21 GLN A 62 3.679 11.928 -6.078 1.00 0.00 H new ATOM 0 HE22 GLN A 62 4.307 12.710 -7.532 1.00 0.00 H new ATOM 941 N TYR A 63 1.719 7.926 -5.033 1.00 0.00 N ATOM 942 CA TYR A 63 2.509 7.360 -3.946 1.00 0.00 C ATOM 943 C TYR A 63 2.062 5.935 -3.633 1.00 0.00 C ATOM 944 O TYR A 63 2.841 5.124 -3.133 1.00 0.00 O ATOM 945 CB TYR A 63 2.390 8.230 -2.694 1.00 0.00 C ATOM 946 CG TYR A 63 3.031 9.592 -2.840 1.00 0.00 C ATOM 947 CD1 TYR A 63 4.272 9.735 -3.448 1.00 0.00 C ATOM 948 CD2 TYR A 63 2.396 10.734 -2.368 1.00 0.00 C ATOM 949 CE1 TYR A 63 4.862 10.977 -3.583 1.00 0.00 C ATOM 950 CE2 TYR A 63 2.978 11.980 -2.500 1.00 0.00 C ATOM 951 CZ TYR A 63 4.211 12.097 -3.108 1.00 0.00 C ATOM 952 OH TYR A 63 4.794 13.336 -3.240 1.00 0.00 O ATOM 0 H TYR A 63 1.245 8.799 -4.800 1.00 0.00 H new ATOM 0 HA TYR A 63 3.551 7.333 -4.264 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.335 8.358 -2.450 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.851 7.709 -1.855 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.784 8.861 -3.821 1.00 0.00 H new ATOM 0 HD2 TYR A 63 1.432 10.646 -1.890 1.00 0.00 H new ATOM 0 HE1 TYR A 63 5.828 11.071 -4.058 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.470 12.858 -2.129 1.00 0.00 H new ATOM 0 HH TYR A 63 4.205 14.018 -2.855 1.00 0.00 H new ATOM 962 N ASN A 64 0.802 5.638 -3.932 1.00 0.00 N ATOM 963 CA ASN A 64 0.250 4.311 -3.683 1.00 0.00 C ATOM 964 C ASN A 64 1.137 3.230 -4.293 1.00 0.00 C ATOM 965 O ASN A 64 1.260 2.133 -3.748 1.00 0.00 O ATOM 966 CB ASN A 64 -1.165 4.209 -4.257 1.00 0.00 C ATOM 967 CG ASN A 64 -1.757 2.822 -4.092 1.00 0.00 C ATOM 968 OD1 ASN A 64 -1.829 2.049 -5.048 1.00 0.00 O ATOM 969 ND2 ASN A 64 -2.184 2.501 -2.877 1.00 0.00 N ATOM 0 H ASN A 64 0.144 6.298 -4.347 1.00 0.00 H new ATOM 0 HA ASN A 64 0.210 4.158 -2.605 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -1.808 4.937 -3.762 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -1.145 4.469 -5.315 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -2.592 1.582 -2.706 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -2.104 3.173 -2.114 1.00 0.00 H new ATOM 976 N ALA A 65 1.753 3.547 -5.427 1.00 0.00 N ATOM 977 CA ALA A 65 2.631 2.604 -6.109 1.00 0.00 C ATOM 978 C ALA A 65 3.817 2.224 -5.230 1.00 0.00 C ATOM 979 O ALA A 65 4.258 1.074 -5.228 1.00 0.00 O ATOM 980 CB ALA A 65 3.115 3.192 -7.426 1.00 0.00 C ATOM 0 H ALA A 65 1.660 4.450 -5.893 1.00 0.00 H new ATOM 0 HA ALA A 65 2.061 1.698 -6.315 1.00 0.00 H new ATOM 0 HB1 ALA A 65 3.770 2.477 -7.925 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.259 3.407 -8.065 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.664 4.114 -7.233 1.00 0.00 H new ATOM 986 N TYR A 66 4.331 3.196 -4.485 1.00 0.00 N ATOM 987 CA TYR A 66 5.469 2.963 -3.603 1.00 0.00 C ATOM 988 C TYR A 66 5.066 2.105 -2.408 1.00 0.00 C ATOM 989 O TYR A 66 5.883 1.371 -1.853 1.00 0.00 O ATOM 990 CB TYR A 66 6.046 4.294 -3.119 1.00 0.00 C ATOM 991 CG TYR A 66 7.256 4.140 -2.225 1.00 0.00 C ATOM 992 CD1 TYR A 66 8.535 4.058 -2.762 1.00 0.00 C ATOM 993 CD2 TYR A 66 7.120 4.079 -0.843 1.00 0.00 C ATOM 994 CE1 TYR A 66 9.643 3.916 -1.949 1.00 0.00 C ATOM 995 CE2 TYR A 66 8.223 3.939 -0.023 1.00 0.00 C ATOM 996 CZ TYR A 66 9.482 3.857 -0.581 1.00 0.00 C ATOM 997 OH TYR A 66 10.583 3.718 0.232 1.00 0.00 O ATOM 0 H TYR A 66 3.978 4.153 -4.474 1.00 0.00 H new ATOM 0 HA TYR A 66 6.232 2.428 -4.169 1.00 0.00 H new ATOM 0 HB2 TYR A 66 6.318 4.898 -3.984 1.00 0.00 H new ATOM 0 HB3 TYR A 66 5.273 4.841 -2.579 1.00 0.00 H new ATOM 0 HD1 TYR A 66 8.665 4.106 -3.833 1.00 0.00 H new ATOM 0 HD2 TYR A 66 6.136 4.142 -0.403 1.00 0.00 H new ATOM 0 HE1 TYR A 66 10.630 3.852 -2.383 1.00 0.00 H new ATOM 0 HE2 TYR A 66 8.100 3.894 1.049 1.00 0.00 H new ATOM 0 HH TYR A 66 10.336 3.932 1.156 1.00 0.00 H new ATOM 1007 N TYR A 67 3.800 2.204 -2.018 1.00 0.00 N ATOM 1008 CA TYR A 67 3.287 1.439 -0.888 1.00 0.00 C ATOM 1009 C TYR A 67 3.212 -0.047 -1.225 1.00 0.00 C ATOM 1010 O TYR A 67 3.630 -0.895 -0.437 1.00 0.00 O ATOM 1011 CB TYR A 67 1.904 1.952 -0.483 1.00 0.00 C ATOM 1012 CG TYR A 67 1.215 1.088 0.549 1.00 0.00 C ATOM 1013 CD1 TYR A 67 1.597 1.129 1.884 1.00 0.00 C ATOM 1014 CD2 TYR A 67 0.184 0.230 0.188 1.00 0.00 C ATOM 1015 CE1 TYR A 67 0.971 0.341 2.830 1.00 0.00 C ATOM 1016 CE2 TYR A 67 -0.449 -0.561 1.128 1.00 0.00 C ATOM 1017 CZ TYR A 67 -0.051 -0.502 2.447 1.00 0.00 C ATOM 1018 OH TYR A 67 -0.678 -1.290 3.386 1.00 0.00 O ATOM 0 H TYR A 67 3.110 2.806 -2.468 1.00 0.00 H new ATOM 0 HA TYR A 67 3.974 1.569 -0.052 1.00 0.00 H new ATOM 0 HB2 TYR A 67 2.002 2.964 -0.090 1.00 0.00 H new ATOM 0 HB3 TYR A 67 1.275 2.014 -1.371 1.00 0.00 H new ATOM 0 HD1 TYR A 67 2.397 1.788 2.187 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -0.128 0.180 -0.845 1.00 0.00 H new ATOM 0 HE1 TYR A 67 1.280 0.385 3.864 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -1.250 -1.221 0.831 1.00 0.00 H new ATOM 0 HH TYR A 67 -1.376 -1.824 2.952 1.00 0.00 H new ATOM 1028 N GLU A 68 2.675 -0.354 -2.402 1.00 0.00 N ATOM 1029 CA GLU A 68 2.544 -1.737 -2.844 1.00 0.00 C ATOM 1030 C GLU A 68 3.897 -2.444 -2.828 1.00 0.00 C ATOM 1031 O GLU A 68 3.976 -3.651 -2.601 1.00 0.00 O ATOM 1032 CB GLU A 68 1.945 -1.792 -4.251 1.00 0.00 C ATOM 1033 CG GLU A 68 0.473 -1.416 -4.300 1.00 0.00 C ATOM 1034 CD GLU A 68 -0.279 -2.145 -5.397 1.00 0.00 C ATOM 1035 OE1 GLU A 68 0.129 -2.032 -6.572 1.00 0.00 O ATOM 1036 OE2 GLU A 68 -1.274 -2.828 -5.079 1.00 0.00 O ATOM 0 H GLU A 68 2.324 0.336 -3.066 1.00 0.00 H new ATOM 0 HA GLU A 68 1.876 -2.250 -2.152 1.00 0.00 H new ATOM 0 HB2 GLU A 68 2.505 -1.120 -4.902 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.068 -2.799 -4.650 1.00 0.00 H new ATOM 0 HG2 GLU A 68 0.012 -1.640 -3.338 1.00 0.00 H new ATOM 0 HG3 GLU A 68 0.381 -0.341 -4.454 1.00 0.00 H new ATOM 1043 N PHE A 69 4.958 -1.682 -3.070 1.00 0.00 N ATOM 1044 CA PHE A 69 6.308 -2.234 -3.085 1.00 0.00 C ATOM 1045 C PHE A 69 6.790 -2.532 -1.668 1.00 0.00 C ATOM 1046 O PHE A 69 7.206 -3.650 -1.363 1.00 0.00 O ATOM 1047 CB PHE A 69 7.271 -1.263 -3.770 1.00 0.00 C ATOM 1048 CG PHE A 69 8.699 -1.730 -3.762 1.00 0.00 C ATOM 1049 CD1 PHE A 69 9.103 -2.781 -4.569 1.00 0.00 C ATOM 1050 CD2 PHE A 69 9.638 -1.117 -2.948 1.00 0.00 C ATOM 1051 CE1 PHE A 69 10.416 -3.212 -4.563 1.00 0.00 C ATOM 1052 CE2 PHE A 69 10.952 -1.544 -2.937 1.00 0.00 C ATOM 1053 CZ PHE A 69 11.342 -2.592 -3.747 1.00 0.00 C ATOM 0 H PHE A 69 4.910 -0.681 -3.258 1.00 0.00 H new ATOM 0 HA PHE A 69 6.285 -3.168 -3.646 1.00 0.00 H new ATOM 0 HB2 PHE A 69 6.952 -1.114 -4.801 1.00 0.00 H new ATOM 0 HB3 PHE A 69 7.211 -0.294 -3.274 1.00 0.00 H new ATOM 0 HD1 PHE A 69 8.384 -3.269 -5.210 1.00 0.00 H new ATOM 0 HD2 PHE A 69 9.339 -0.295 -2.314 1.00 0.00 H new ATOM 0 HE1 PHE A 69 10.718 -4.033 -5.196 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.673 -1.059 -2.296 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.369 -2.926 -3.743 1.00 0.00 H new ATOM 1063 N LYS A 70 6.730 -1.523 -0.805 1.00 0.00 N ATOM 1064 CA LYS A 70 7.159 -1.674 0.580 1.00 0.00 C ATOM 1065 C LYS A 70 6.392 -2.799 1.268 1.00 0.00 C ATOM 1066 O LYS A 70 6.945 -3.530 2.089 1.00 0.00 O ATOM 1067 CB LYS A 70 6.958 -0.363 1.344 1.00 0.00 C ATOM 1068 CG LYS A 70 8.094 0.628 1.163 1.00 0.00 C ATOM 1069 CD LYS A 70 9.387 0.110 1.770 1.00 0.00 C ATOM 1070 CE LYS A 70 10.139 1.210 2.503 1.00 0.00 C ATOM 1071 NZ LYS A 70 11.565 1.286 2.080 1.00 0.00 N ATOM 0 H LYS A 70 6.388 -0.591 -1.041 1.00 0.00 H new ATOM 0 HA LYS A 70 8.219 -1.928 0.580 1.00 0.00 H new ATOM 0 HB2 LYS A 70 6.028 0.100 1.015 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.846 -0.585 2.405 1.00 0.00 H new ATOM 0 HG2 LYS A 70 8.242 0.823 0.101 1.00 0.00 H new ATOM 0 HG3 LYS A 70 7.827 1.577 1.628 1.00 0.00 H new ATOM 0 HD2 LYS A 70 9.165 -0.703 2.461 1.00 0.00 H new ATOM 0 HD3 LYS A 70 10.019 -0.303 0.984 1.00 0.00 H new ATOM 0 HE2 LYS A 70 9.654 2.168 2.316 1.00 0.00 H new ATOM 0 HE3 LYS A 70 10.088 1.031 3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 12.155 1.548 2.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 11.869 0.360 1.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 11.668 2.002 1.333 1.00 0.00 H new ATOM 1085 N LYS A 71 5.115 -2.932 0.926 1.00 0.00 N ATOM 1086 CA LYS A 71 4.271 -3.970 1.507 1.00 0.00 C ATOM 1087 C LYS A 71 4.883 -5.351 1.295 1.00 0.00 C ATOM 1088 O LYS A 71 5.178 -6.062 2.255 1.00 0.00 O ATOM 1089 CB LYS A 71 2.871 -3.921 0.893 1.00 0.00 C ATOM 1090 CG LYS A 71 1.844 -4.742 1.653 1.00 0.00 C ATOM 1091 CD LYS A 71 0.453 -4.140 1.540 1.00 0.00 C ATOM 1092 CE LYS A 71 -0.070 -4.210 0.113 1.00 0.00 C ATOM 1093 NZ LYS A 71 -1.426 -4.821 0.049 1.00 0.00 N ATOM 0 H LYS A 71 4.641 -2.334 0.249 1.00 0.00 H new ATOM 0 HA LYS A 71 4.197 -3.785 2.579 1.00 0.00 H new ATOM 0 HB2 LYS A 71 2.537 -2.884 0.853 1.00 0.00 H new ATOM 0 HB3 LYS A 71 2.922 -4.280 -0.135 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.833 -5.761 1.266 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.131 -4.803 2.703 1.00 0.00 H new ATOM 0 HD2 LYS A 71 -0.229 -4.670 2.205 1.00 0.00 H new ATOM 0 HD3 LYS A 71 0.477 -3.101 1.869 1.00 0.00 H new ATOM 0 HE2 LYS A 71 -0.103 -3.206 -0.311 1.00 0.00 H new ATOM 0 HE3 LYS A 71 0.620 -4.792 -0.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 -1.677 -5.006 -0.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 -1.429 -5.715 0.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 -2.121 -4.169 0.465 1.00 0.00 H new ATOM 1107 N GLN A 72 5.071 -5.722 0.033 1.00 0.00 N ATOM 1108 CA GLN A 72 5.648 -7.018 -0.304 1.00 0.00 C ATOM 1109 C GLN A 72 7.041 -7.167 0.299 1.00 0.00 C ATOM 1110 O GLN A 72 7.437 -8.257 0.713 1.00 0.00 O ATOM 1111 CB GLN A 72 5.716 -7.191 -1.822 1.00 0.00 C ATOM 1112 CG GLN A 72 5.351 -8.590 -2.292 1.00 0.00 C ATOM 1113 CD GLN A 72 5.422 -8.736 -3.799 1.00 0.00 C ATOM 1114 OE1 GLN A 72 4.449 -8.472 -4.506 1.00 0.00 O ATOM 1115 NE2 GLN A 72 6.576 -9.159 -4.300 1.00 0.00 N ATOM 0 H GLN A 72 4.832 -5.144 -0.773 1.00 0.00 H new ATOM 0 HA GLN A 72 5.006 -7.793 0.114 1.00 0.00 H new ATOM 0 HB2 GLN A 72 5.045 -6.472 -2.292 1.00 0.00 H new ATOM 0 HB3 GLN A 72 6.724 -6.954 -2.162 1.00 0.00 H new ATOM 0 HG2 GLN A 72 6.024 -9.312 -1.829 1.00 0.00 H new ATOM 0 HG3 GLN A 72 4.343 -8.831 -1.954 1.00 0.00 H new ATOM 0 HE21 GLN A 72 7.357 -9.366 -3.677 1.00 0.00 H new ATOM 0 HE22 GLN A 72 6.682 -9.277 -5.308 1.00 0.00 H new ATOM 1124 N PHE A 73 7.781 -6.064 0.346 1.00 0.00 N ATOM 1125 CA PHE A 73 9.131 -6.072 0.898 1.00 0.00 C ATOM 1126 C PHE A 73 9.125 -6.558 2.344 1.00 0.00 C ATOM 1127 O PHE A 73 9.818 -7.515 2.692 1.00 0.00 O ATOM 1128 CB PHE A 73 9.744 -4.672 0.821 1.00 0.00 C ATOM 1129 CG PHE A 73 11.075 -4.562 1.509 1.00 0.00 C ATOM 1130 CD1 PHE A 73 12.226 -5.034 0.898 1.00 0.00 C ATOM 1131 CD2 PHE A 73 11.176 -3.987 2.765 1.00 0.00 C ATOM 1132 CE1 PHE A 73 13.452 -4.935 1.529 1.00 0.00 C ATOM 1133 CE2 PHE A 73 12.399 -3.885 3.401 1.00 0.00 C ATOM 1134 CZ PHE A 73 13.538 -4.359 2.781 1.00 0.00 C ATOM 0 H PHE A 73 7.469 -5.153 0.009 1.00 0.00 H new ATOM 0 HA PHE A 73 9.735 -6.759 0.305 1.00 0.00 H new ATOM 0 HB2 PHE A 73 9.861 -4.392 -0.226 1.00 0.00 H new ATOM 0 HB3 PHE A 73 9.053 -3.956 1.267 1.00 0.00 H new ATOM 0 HD1 PHE A 73 12.164 -5.484 -0.082 1.00 0.00 H new ATOM 0 HD2 PHE A 73 10.288 -3.614 3.254 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.342 -5.308 1.043 1.00 0.00 H new ATOM 0 HE2 PHE A 73 12.464 -3.435 4.381 1.00 0.00 H new ATOM 0 HZ PHE A 73 14.495 -4.279 3.275 1.00 0.00 H new ATOM 1144 N PHE A 74 8.337 -5.893 3.182 1.00 0.00 N ATOM 1145 CA PHE A 74 8.241 -6.255 4.592 1.00 0.00 C ATOM 1146 C PHE A 74 7.554 -7.607 4.760 1.00 0.00 C ATOM 1147 O PHE A 74 7.799 -8.325 5.730 1.00 0.00 O ATOM 1148 CB PHE A 74 7.475 -5.181 5.365 1.00 0.00 C ATOM 1149 CG PHE A 74 8.241 -3.900 5.532 1.00 0.00 C ATOM 1150 CD1 PHE A 74 9.424 -3.874 6.252 1.00 0.00 C ATOM 1151 CD2 PHE A 74 7.779 -2.722 4.967 1.00 0.00 C ATOM 1152 CE1 PHE A 74 10.131 -2.696 6.408 1.00 0.00 C ATOM 1153 CE2 PHE A 74 8.482 -1.541 5.119 1.00 0.00 C ATOM 1154 CZ PHE A 74 9.660 -1.529 5.839 1.00 0.00 C ATOM 0 H PHE A 74 7.755 -5.101 2.910 1.00 0.00 H new ATOM 0 HA PHE A 74 9.252 -6.329 4.993 1.00 0.00 H new ATOM 0 HB2 PHE A 74 6.539 -4.970 4.847 1.00 0.00 H new ATOM 0 HB3 PHE A 74 7.214 -5.570 6.349 1.00 0.00 H new ATOM 0 HD1 PHE A 74 9.798 -4.784 6.697 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.859 -2.726 4.401 1.00 0.00 H new ATOM 0 HE1 PHE A 74 11.051 -2.688 6.974 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.110 -0.629 4.675 1.00 0.00 H new ATOM 0 HZ PHE A 74 10.212 -0.608 5.957 1.00 0.00 H new ATOM 1164 N LEU A 75 6.692 -7.948 3.808 1.00 0.00 N ATOM 1165 CA LEU A 75 5.967 -9.213 3.850 1.00 0.00 C ATOM 1166 C LEU A 75 6.932 -10.389 3.973 1.00 0.00 C ATOM 1167 O LEU A 75 6.871 -11.155 4.934 1.00 0.00 O ATOM 1168 CB LEU A 75 5.108 -9.373 2.594 1.00 0.00 C ATOM 1169 CG LEU A 75 3.598 -9.457 2.821 1.00 0.00 C ATOM 1170 CD1 LEU A 75 2.870 -9.641 1.499 1.00 0.00 C ATOM 1171 CD2 LEU A 75 3.265 -10.593 3.778 1.00 0.00 C ATOM 0 H LEU A 75 6.478 -7.366 2.998 1.00 0.00 H new ATOM 0 HA LEU A 75 5.320 -9.204 4.727 1.00 0.00 H new ATOM 0 HB2 LEU A 75 5.309 -8.532 1.931 1.00 0.00 H new ATOM 0 HB3 LEU A 75 5.428 -10.275 2.072 1.00 0.00 H new ATOM 0 HG LEU A 75 3.264 -8.521 3.269 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.797 -9.699 1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.083 -8.795 0.846 1.00 0.00 H new ATOM 0 HD13 LEU A 75 3.208 -10.561 1.023 1.00 0.00 H new ATOM 0 HD21 LEU A 75 2.186 -10.638 3.928 1.00 0.00 H new ATOM 0 HD22 LEU A 75 3.613 -11.537 3.358 1.00 0.00 H new ATOM 0 HD23 LEU A 75 3.757 -10.419 4.735 1.00 0.00 H new