USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 468 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 Single : A 16 ASN : amide:sc= 0.0593 X(o=0.059,f=0) USER MOD Single : A 18 TYR OH : rot -93:sc= 0.0766 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -1.48 K(o=-1.5,f=-2.4) USER MOD Single : A 25 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0211) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 180:sc= -0.959 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0.00979 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl -154:sc= 0 (180deg=-0.427) USER MOD Single : A 72 GLN : amide:sc= -0.4 X(o=-0.4,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.878 1.078 -6.166 1.00 0.00 N ATOM 203 CA ASN A 16 -0.779 1.891 -5.659 1.00 0.00 C ATOM 204 C ASN A 16 -0.491 1.565 -4.196 1.00 0.00 C ATOM 205 O ASN A 16 -1.198 0.772 -3.576 1.00 0.00 O ATOM 206 CB ASN A 16 -1.106 3.378 -5.806 1.00 0.00 C ATOM 207 CG ASN A 16 -0.782 3.907 -7.191 1.00 0.00 C ATOM 208 OD1 ASN A 16 0.040 4.810 -7.346 1.00 0.00 O ATOM 209 ND2 ASN A 16 -1.429 3.345 -8.205 1.00 0.00 N ATOM 0 HA ASN A 16 0.110 1.662 -6.246 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.164 3.537 -5.598 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.546 3.946 -5.063 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.253 3.659 -9.159 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.102 2.599 -8.030 1.00 0.00 H new ATOM 216 N ALA A 17 0.551 2.184 -3.652 1.00 0.00 N ATOM 217 CA ALA A 17 0.931 1.963 -2.262 1.00 0.00 C ATOM 218 C ALA A 17 -0.300 1.810 -1.375 1.00 0.00 C ATOM 219 O ALA A 17 -0.292 1.040 -0.413 1.00 0.00 O ATOM 220 CB ALA A 17 1.805 3.106 -1.766 1.00 0.00 C ATOM 0 H ALA A 17 1.147 2.843 -4.153 1.00 0.00 H new ATOM 0 HA ALA A 17 1.502 1.036 -2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.081 2.928 -0.727 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.706 3.166 -2.376 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.254 4.044 -1.839 1.00 0.00 H new ATOM 226 N TYR A 18 -1.354 2.549 -1.702 1.00 0.00 N ATOM 227 CA TYR A 18 -2.592 2.498 -0.932 1.00 0.00 C ATOM 228 C TYR A 18 -3.302 1.162 -1.130 1.00 0.00 C ATOM 229 O TYR A 18 -3.719 0.519 -0.167 1.00 0.00 O ATOM 230 CB TYR A 18 -3.517 3.645 -1.337 1.00 0.00 C ATOM 231 CG TYR A 18 -4.783 3.723 -0.514 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.733 3.726 0.874 1.00 0.00 C ATOM 233 CD2 TYR A 18 -6.028 3.794 -1.125 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.887 3.795 1.630 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.188 3.865 -0.377 1.00 0.00 C ATOM 236 CZ TYR A 18 -7.112 3.865 1.000 1.00 0.00 C ATOM 237 OH TYR A 18 -8.264 3.936 1.749 1.00 0.00 O ATOM 0 H TYR A 18 -1.376 3.190 -2.495 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.338 2.601 0.123 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.976 4.587 -1.245 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.783 3.532 -2.388 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.775 3.673 1.371 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.091 3.794 -2.203 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.830 3.794 2.709 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.148 3.920 -0.868 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.618 3.033 1.891 1.00 0.00 H new ATOM 247 N TYR A 19 -3.435 0.752 -2.387 1.00 0.00 N ATOM 248 CA TYR A 19 -4.096 -0.506 -2.713 1.00 0.00 C ATOM 249 C TYR A 19 -3.402 -1.681 -2.030 1.00 0.00 C ATOM 250 O TYR A 19 -4.056 -2.586 -1.512 1.00 0.00 O ATOM 251 CB TYR A 19 -4.112 -0.720 -4.228 1.00 0.00 C ATOM 252 CG TYR A 19 -4.646 -2.072 -4.644 1.00 0.00 C ATOM 253 CD1 TYR A 19 -3.839 -3.203 -4.597 1.00 0.00 C ATOM 254 CD2 TYR A 19 -5.954 -2.219 -5.084 1.00 0.00 C ATOM 255 CE1 TYR A 19 -4.322 -4.440 -4.977 1.00 0.00 C ATOM 256 CE2 TYR A 19 -6.447 -3.452 -5.464 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.627 -4.560 -5.408 1.00 0.00 C ATOM 258 OH TYR A 19 -6.112 -5.791 -5.787 1.00 0.00 O ATOM 0 H TYR A 19 -3.094 1.272 -3.196 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.122 -0.452 -2.349 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.719 0.059 -4.690 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.099 -0.605 -4.613 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.818 -3.113 -4.258 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.598 -1.353 -5.130 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.681 -5.309 -4.937 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.468 -3.548 -5.803 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.048 -5.703 -6.063 1.00 0.00 H new ATOM 268 N PHE A 20 -2.073 -1.657 -2.033 1.00 0.00 N ATOM 269 CA PHE A 20 -1.289 -2.719 -1.414 1.00 0.00 C ATOM 270 C PHE A 20 -1.574 -2.803 0.083 1.00 0.00 C ATOM 271 O PHE A 20 -1.678 -3.893 0.646 1.00 0.00 O ATOM 272 CB PHE A 20 0.204 -2.481 -1.648 1.00 0.00 C ATOM 273 CG PHE A 20 0.714 -3.087 -2.924 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.274 -2.621 -4.152 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.635 -4.121 -2.895 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.742 -3.177 -5.327 1.00 0.00 C ATOM 277 CE2 PHE A 20 2.107 -4.682 -4.067 1.00 0.00 C ATOM 278 CZ PHE A 20 1.661 -4.208 -5.285 1.00 0.00 C ATOM 0 H PHE A 20 -1.517 -0.914 -2.457 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.576 -3.665 -1.874 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.395 -1.408 -1.663 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.765 -2.893 -0.809 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.443 -1.814 -4.191 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.989 -4.494 -1.945 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.390 -2.806 -6.278 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.823 -5.489 -4.030 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.030 -4.642 -6.203 1.00 0.00 H new ATOM 288 N PHE A 21 -1.698 -1.645 0.722 1.00 0.00 N ATOM 289 CA PHE A 21 -1.970 -1.586 2.153 1.00 0.00 C ATOM 290 C PHE A 21 -3.362 -2.125 2.466 1.00 0.00 C ATOM 291 O PHE A 21 -3.535 -2.947 3.366 1.00 0.00 O ATOM 292 CB PHE A 21 -1.841 -0.148 2.661 1.00 0.00 C ATOM 293 CG PHE A 21 -2.272 0.025 4.089 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.413 -0.289 5.129 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.538 0.502 4.391 1.00 0.00 C ATOM 296 CE1 PHE A 21 -1.806 -0.131 6.444 1.00 0.00 C ATOM 297 CE2 PHE A 21 -3.937 0.662 5.704 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.071 0.345 6.732 1.00 0.00 C ATOM 0 H PHE A 21 -1.614 -0.734 0.271 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.236 -2.210 2.662 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.804 0.172 2.562 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.439 0.507 2.028 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.424 -0.662 4.909 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.220 0.751 3.591 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.126 -0.379 7.245 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.926 1.035 5.926 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.382 0.469 7.759 1.00 0.00 H new ATOM 308 N VAL A 22 -4.354 -1.656 1.716 1.00 0.00 N ATOM 309 CA VAL A 22 -5.732 -2.090 1.911 1.00 0.00 C ATOM 310 C VAL A 22 -5.877 -3.586 1.655 1.00 0.00 C ATOM 311 O VAL A 22 -6.572 -4.287 2.392 1.00 0.00 O ATOM 312 CB VAL A 22 -6.697 -1.326 0.986 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.048 -2.026 0.927 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.854 0.113 1.452 1.00 0.00 C ATOM 0 H VAL A 22 -4.229 -0.975 0.967 1.00 0.00 H new ATOM 0 HA VAL A 22 -5.989 -1.875 2.948 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.276 -1.315 -0.019 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.717 -1.471 0.269 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.917 -3.038 0.543 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.479 -2.071 1.927 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.539 0.638 0.787 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.252 0.125 2.467 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.883 0.608 1.437 1.00 0.00 H new ATOM 324 N GLN A 23 -5.219 -4.069 0.607 1.00 0.00 N ATOM 325 CA GLN A 23 -5.276 -5.483 0.254 1.00 0.00 C ATOM 326 C GLN A 23 -4.843 -6.355 1.428 1.00 0.00 C ATOM 327 O GLN A 23 -5.486 -7.357 1.738 1.00 0.00 O ATOM 328 CB GLN A 23 -4.387 -5.764 -0.958 1.00 0.00 C ATOM 329 CG GLN A 23 -4.695 -7.085 -1.646 1.00 0.00 C ATOM 330 CD GLN A 23 -4.146 -8.277 -0.889 1.00 0.00 C ATOM 331 OE1 GLN A 23 -4.880 -8.972 -0.184 1.00 0.00 O ATOM 332 NE2 GLN A 23 -2.848 -8.523 -1.029 1.00 0.00 N ATOM 0 H GLN A 23 -4.640 -3.503 -0.013 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.308 -5.727 0.004 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.502 -4.954 -1.678 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.344 -5.764 -0.641 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.775 -7.192 -1.752 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.275 -7.073 -2.652 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.276 -7.922 -1.623 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -2.423 -9.313 -0.543 1.00 0.00 H new ATOM 341 N GLU A 24 -3.751 -5.965 2.079 1.00 0.00 N ATOM 342 CA GLU A 24 -3.233 -6.713 3.218 1.00 0.00 C ATOM 343 C GLU A 24 -4.048 -6.422 4.475 1.00 0.00 C ATOM 344 O GLU A 24 -3.676 -6.827 5.577 1.00 0.00 O ATOM 345 CB GLU A 24 -1.762 -6.365 3.459 1.00 0.00 C ATOM 346 CG GLU A 24 -0.812 -7.025 2.474 1.00 0.00 C ATOM 347 CD GLU A 24 -0.916 -8.538 2.486 1.00 0.00 C ATOM 348 OE1 GLU A 24 -0.996 -9.117 3.591 1.00 0.00 O ATOM 349 OE2 GLU A 24 -0.918 -9.142 1.394 1.00 0.00 O ATOM 0 H GLU A 24 -3.209 -5.136 1.837 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.315 -7.776 2.990 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.639 -5.284 3.401 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.488 -6.663 4.471 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.024 -6.658 1.470 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.211 -6.733 2.711 1.00 0.00 H new ATOM 356 N LYS A 25 -5.161 -5.718 4.302 1.00 0.00 N ATOM 357 CA LYS A 25 -6.030 -5.373 5.420 1.00 0.00 C ATOM 358 C LYS A 25 -7.426 -5.956 5.224 1.00 0.00 C ATOM 359 O LYS A 25 -8.197 -6.077 6.176 1.00 0.00 O ATOM 360 CB LYS A 25 -6.117 -3.852 5.575 1.00 0.00 C ATOM 361 CG LYS A 25 -4.834 -3.218 6.081 1.00 0.00 C ATOM 362 CD LYS A 25 -4.709 -3.340 7.590 1.00 0.00 C ATOM 363 CE LYS A 25 -3.268 -3.167 8.046 1.00 0.00 C ATOM 364 NZ LYS A 25 -2.454 -4.387 7.788 1.00 0.00 N ATOM 0 H LYS A 25 -5.483 -5.375 3.397 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.601 -5.800 6.327 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.375 -3.411 4.612 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.927 -3.611 6.263 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.978 -3.696 5.604 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.810 -2.166 5.797 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.336 -2.589 8.070 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.078 -4.315 7.909 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.823 -2.317 7.528 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.249 -2.937 9.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.520 -4.281 8.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.936 -5.217 8.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.337 -4.516 6.763 1.00 0.00 H new ATOM 378 N ILE A 26 -7.743 -6.315 3.984 1.00 0.00 N ATOM 379 CA ILE A 26 -9.046 -6.887 3.666 1.00 0.00 C ATOM 380 C ILE A 26 -9.434 -7.966 4.670 1.00 0.00 C ATOM 381 O ILE A 26 -10.469 -7.892 5.331 1.00 0.00 O ATOM 382 CB ILE A 26 -9.063 -7.489 2.249 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.496 -6.436 1.228 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.989 -8.696 2.198 1.00 0.00 C ATOM 385 CD1 ILE A 26 -9.232 -6.839 -0.206 1.00 0.00 C ATOM 0 H ILE A 26 -7.117 -6.220 3.185 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.769 -6.073 3.716 1.00 0.00 H new ATOM 0 HB ILE A 26 -8.054 -7.817 1.998 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.561 -6.239 1.351 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.973 -5.503 1.437 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.991 -9.111 1.190 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.640 -9.452 2.901 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -11.000 -8.390 2.466 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.564 -6.045 -0.874 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.164 -7.008 -0.346 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.777 -7.755 -0.433 1.00 0.00 H new ATOM 397 N PRO A 27 -8.580 -8.995 4.792 1.00 0.00 N ATOM 398 CA PRO A 27 -8.810 -10.109 5.716 1.00 0.00 C ATOM 399 C PRO A 27 -8.667 -9.691 7.176 1.00 0.00 C ATOM 400 O PRO A 27 -9.255 -10.303 8.066 1.00 0.00 O ATOM 401 CB PRO A 27 -7.720 -11.114 5.339 1.00 0.00 C ATOM 402 CG PRO A 27 -6.637 -10.289 4.733 1.00 0.00 C ATOM 403 CD PRO A 27 -7.326 -9.149 4.036 1.00 0.00 C ATOM 0 HA PRO A 27 -9.822 -10.505 5.632 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.362 -11.656 6.214 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -8.093 -11.857 4.634 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.952 -9.922 5.497 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -6.046 -10.876 4.030 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.726 -8.240 4.064 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.515 -9.375 2.986 1.00 0.00 H new ATOM 411 N GLU A 28 -7.883 -8.643 7.412 1.00 0.00 N ATOM 412 CA GLU A 28 -7.663 -8.144 8.764 1.00 0.00 C ATOM 413 C GLU A 28 -8.926 -7.487 9.314 1.00 0.00 C ATOM 414 O GLU A 28 -9.123 -7.412 10.528 1.00 0.00 O ATOM 415 CB GLU A 28 -6.506 -7.143 8.780 1.00 0.00 C ATOM 416 CG GLU A 28 -6.327 -6.441 10.116 1.00 0.00 C ATOM 417 CD GLU A 28 -4.961 -5.798 10.258 1.00 0.00 C ATOM 418 OE1 GLU A 28 -3.971 -6.540 10.426 1.00 0.00 O ATOM 419 OE2 GLU A 28 -4.883 -4.553 10.202 1.00 0.00 O ATOM 0 H GLU A 28 -7.390 -8.124 6.685 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.409 -8.992 9.400 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.583 -7.664 8.526 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.673 -6.395 8.005 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.097 -5.678 10.227 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.472 -7.160 10.922 1.00 0.00 H new ATOM 426 N LEU A 29 -9.779 -7.012 8.413 1.00 0.00 N ATOM 427 CA LEU A 29 -11.023 -6.361 8.806 1.00 0.00 C ATOM 428 C LEU A 29 -12.163 -7.371 8.895 1.00 0.00 C ATOM 429 O LEU A 29 -12.955 -7.346 9.837 1.00 0.00 O ATOM 430 CB LEU A 29 -11.381 -5.258 7.808 1.00 0.00 C ATOM 431 CG LEU A 29 -10.356 -4.135 7.652 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.502 -3.462 6.296 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.505 -3.115 8.772 1.00 0.00 C ATOM 0 H LEU A 29 -9.631 -7.066 7.405 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.877 -5.919 9.791 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.539 -5.716 6.832 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.331 -4.816 8.110 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.359 -4.571 7.714 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.764 -2.665 6.204 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.344 -4.197 5.506 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.503 -3.041 6.205 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.767 -2.323 8.644 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.506 -2.686 8.742 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.349 -3.605 9.733 1.00 0.00 H new ATOM 445 N ARG A 30 -12.236 -8.260 7.910 1.00 0.00 N ATOM 446 CA ARG A 30 -13.278 -9.280 7.878 1.00 0.00 C ATOM 447 C ARG A 30 -13.364 -10.011 9.214 1.00 0.00 C ATOM 448 O ARG A 30 -14.443 -10.425 9.638 1.00 0.00 O ATOM 449 CB ARG A 30 -13.006 -10.281 6.754 1.00 0.00 C ATOM 450 CG ARG A 30 -13.575 -9.857 5.409 1.00 0.00 C ATOM 451 CD ARG A 30 -13.222 -10.853 4.315 1.00 0.00 C ATOM 452 NE ARG A 30 -14.202 -10.848 3.233 1.00 0.00 N ATOM 453 CZ ARG A 30 -14.356 -11.849 2.375 1.00 0.00 C ATOM 454 NH1 ARG A 30 -13.597 -12.932 2.473 1.00 0.00 N ATOM 455 NH2 ARG A 30 -15.270 -11.770 1.417 1.00 0.00 N ATOM 0 H ARG A 30 -11.587 -8.295 7.124 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.231 -8.785 7.692 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.929 -10.420 6.656 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.429 -11.247 7.029 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.659 -9.766 5.484 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -13.190 -8.872 5.144 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.237 -10.616 3.913 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.159 -11.854 4.742 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.802 -10.029 3.131 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.893 -12.997 3.209 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.717 -13.700 1.813 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -15.856 -10.939 1.339 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -15.387 -12.540 0.759 1.00 0.00 H new ATOM 469 N ARG A 31 -12.220 -10.166 9.874 1.00 0.00 N ATOM 470 CA ARG A 31 -12.166 -10.848 11.160 1.00 0.00 C ATOM 471 C ARG A 31 -12.703 -9.953 12.274 1.00 0.00 C ATOM 472 O ARG A 31 -13.351 -10.426 13.206 1.00 0.00 O ATOM 473 CB ARG A 31 -10.731 -11.271 11.478 1.00 0.00 C ATOM 474 CG ARG A 31 -10.233 -12.426 10.624 1.00 0.00 C ATOM 475 CD ARG A 31 -10.897 -13.736 11.018 1.00 0.00 C ATOM 476 NE ARG A 31 -12.171 -13.932 10.334 1.00 0.00 N ATOM 477 CZ ARG A 31 -13.057 -14.860 10.681 1.00 0.00 C ATOM 478 NH1 ARG A 31 -12.808 -15.672 11.698 1.00 0.00 N ATOM 479 NH2 ARG A 31 -14.195 -14.976 10.009 1.00 0.00 N ATOM 0 H ARG A 31 -11.318 -9.828 9.538 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.794 -11.737 11.097 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.070 -10.416 11.339 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.669 -11.554 12.529 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.434 -12.216 9.573 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.152 -12.518 10.729 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.229 -14.565 10.785 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.059 -13.750 12.096 1.00 0.00 H new ATOM 0 HE ARG A 31 -12.394 -13.323 9.546 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.934 -15.586 12.217 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.490 -16.383 11.962 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -14.390 -14.353 9.226 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -14.874 -15.688 10.276 1.00 0.00 H new ATOM 493 N ARG A 32 -12.425 -8.657 12.168 1.00 0.00 N ATOM 494 CA ARG A 32 -12.878 -7.695 13.167 1.00 0.00 C ATOM 495 C ARG A 32 -14.401 -7.679 13.255 1.00 0.00 C ATOM 496 O ARG A 32 -14.969 -7.594 14.342 1.00 0.00 O ATOM 497 CB ARG A 32 -12.361 -6.296 12.828 1.00 0.00 C ATOM 498 CG ARG A 32 -10.891 -6.094 13.157 1.00 0.00 C ATOM 499 CD ARG A 32 -10.569 -4.625 13.390 1.00 0.00 C ATOM 500 NE ARG A 32 -9.133 -4.394 13.515 1.00 0.00 N ATOM 501 CZ ARG A 32 -8.603 -3.218 13.838 1.00 0.00 C ATOM 502 NH1 ARG A 32 -9.389 -2.175 14.069 1.00 0.00 N ATOM 503 NH2 ARG A 32 -7.286 -3.086 13.933 1.00 0.00 N ATOM 0 H ARG A 32 -11.889 -8.249 11.402 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.479 -7.998 14.135 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.516 -6.108 11.766 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.951 -5.558 13.372 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.634 -6.670 14.046 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.278 -6.477 12.341 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.961 -4.032 12.564 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.072 -4.283 14.295 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.502 -5.177 13.345 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.402 -2.274 13.999 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.981 -1.274 14.317 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.679 -3.887 13.758 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.880 -2.183 14.181 1.00 0.00 H new ATOM 517 N GLY A 33 -15.056 -7.761 12.100 1.00 0.00 N ATOM 518 CA GLY A 33 -16.507 -7.753 12.069 1.00 0.00 C ATOM 519 C GLY A 33 -17.062 -6.660 11.178 1.00 0.00 C ATOM 520 O GLY A 33 -18.057 -6.017 11.518 1.00 0.00 O ATOM 0 H GLY A 33 -14.608 -7.833 11.187 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.865 -8.721 11.718 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.888 -7.621 13.082 1.00 0.00 H new ATOM 524 N LEU A 34 -16.419 -6.447 10.036 1.00 0.00 N ATOM 525 CA LEU A 34 -16.853 -5.422 9.093 1.00 0.00 C ATOM 526 C LEU A 34 -17.106 -6.023 7.714 1.00 0.00 C ATOM 527 O LEU A 34 -16.395 -6.919 7.261 1.00 0.00 O ATOM 528 CB LEU A 34 -15.804 -4.314 8.995 1.00 0.00 C ATOM 529 CG LEU A 34 -15.518 -3.544 10.285 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.232 -2.744 10.155 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.684 -2.629 10.629 1.00 0.00 C ATOM 0 H LEU A 34 -15.595 -6.970 9.740 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.787 -4.997 9.461 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.871 -4.755 8.644 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -16.126 -3.602 8.235 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.394 -4.263 11.095 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.045 -2.203 11.082 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.401 -3.421 9.956 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.327 -2.034 9.333 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.463 -2.089 11.550 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -16.839 -1.917 9.819 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.586 -3.225 10.765 1.00 0.00 H new ATOM 543 N PRO A 35 -18.142 -5.516 7.028 1.00 0.00 N ATOM 544 CA PRO A 35 -18.510 -5.986 5.689 1.00 0.00 C ATOM 545 C PRO A 35 -17.487 -5.584 4.632 1.00 0.00 C ATOM 546 O PRO A 35 -17.678 -4.607 3.908 1.00 0.00 O ATOM 547 CB PRO A 35 -19.850 -5.293 5.426 1.00 0.00 C ATOM 548 CG PRO A 35 -19.819 -4.073 6.280 1.00 0.00 C ATOM 549 CD PRO A 35 -19.031 -4.444 7.507 1.00 0.00 C ATOM 0 HA PRO A 35 -18.559 -7.074 5.638 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -19.963 -5.036 4.373 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.688 -5.939 5.688 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.352 -3.240 5.754 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.828 -3.757 6.545 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.466 -3.596 7.894 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.679 -4.789 8.312 1.00 0.00 H new ATOM 557 N VAL A 36 -16.400 -6.344 4.548 1.00 0.00 N ATOM 558 CA VAL A 36 -15.347 -6.069 3.578 1.00 0.00 C ATOM 559 C VAL A 36 -15.051 -7.297 2.725 1.00 0.00 C ATOM 560 O VAL A 36 -14.452 -8.263 3.196 1.00 0.00 O ATOM 561 CB VAL A 36 -14.050 -5.615 4.272 1.00 0.00 C ATOM 562 CG1 VAL A 36 -14.087 -4.119 4.548 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.832 -6.397 5.559 1.00 0.00 C ATOM 0 H VAL A 36 -16.226 -7.156 5.141 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.709 -5.264 2.938 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.212 -5.817 3.605 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.162 -3.817 5.039 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.192 -3.578 3.608 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.933 -3.889 5.196 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -12.911 -6.063 6.036 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.672 -6.229 6.234 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.757 -7.460 5.331 1.00 0.00 H new ATOM 573 N ALA A 37 -15.473 -7.252 1.466 1.00 0.00 N ATOM 574 CA ALA A 37 -15.252 -8.361 0.545 1.00 0.00 C ATOM 575 C ALA A 37 -14.109 -8.054 -0.417 1.00 0.00 C ATOM 576 O ALA A 37 -13.392 -8.956 -0.852 1.00 0.00 O ATOM 577 CB ALA A 37 -16.526 -8.669 -0.227 1.00 0.00 C ATOM 0 H ALA A 37 -15.970 -6.459 1.060 1.00 0.00 H new ATOM 0 HA ALA A 37 -14.975 -9.238 1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.346 -9.499 -0.910 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.318 -8.939 0.471 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -16.828 -7.790 -0.796 1.00 0.00 H new ATOM 583 N ARG A 38 -13.946 -6.777 -0.747 1.00 0.00 N ATOM 584 CA ARG A 38 -12.892 -6.353 -1.660 1.00 0.00 C ATOM 585 C ARG A 38 -12.208 -5.087 -1.151 1.00 0.00 C ATOM 586 O ARG A 38 -12.630 -4.499 -0.155 1.00 0.00 O ATOM 587 CB ARG A 38 -13.464 -6.109 -3.057 1.00 0.00 C ATOM 588 CG ARG A 38 -14.442 -4.947 -3.121 1.00 0.00 C ATOM 589 CD ARG A 38 -15.176 -4.908 -4.451 1.00 0.00 C ATOM 590 NE ARG A 38 -16.136 -6.000 -4.580 1.00 0.00 N ATOM 591 CZ ARG A 38 -17.116 -6.015 -5.476 1.00 0.00 C ATOM 592 NH1 ARG A 38 -17.264 -5.003 -6.319 1.00 0.00 N ATOM 593 NH2 ARG A 38 -17.951 -7.046 -5.531 1.00 0.00 N ATOM 0 H ARG A 38 -14.530 -6.018 -0.396 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.151 -7.150 -1.713 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.643 -5.920 -3.749 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.966 -7.014 -3.398 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -15.164 -5.033 -2.309 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.905 -4.010 -2.973 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -15.696 -3.955 -4.550 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -14.453 -4.963 -5.265 1.00 0.00 H new ATOM 0 HE ARG A 38 -16.049 -6.795 -3.947 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -16.624 -4.210 -6.281 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -18.018 -5.018 -7.006 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -17.840 -7.827 -4.885 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -18.703 -7.057 -6.220 1.00 0.00 H new ATOM 607 N VAL A 39 -11.150 -4.674 -1.840 1.00 0.00 N ATOM 608 CA VAL A 39 -10.409 -3.477 -1.459 1.00 0.00 C ATOM 609 C VAL A 39 -11.325 -2.261 -1.392 1.00 0.00 C ATOM 610 O VAL A 39 -11.371 -1.559 -0.381 1.00 0.00 O ATOM 611 CB VAL A 39 -9.262 -3.189 -2.446 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.554 -1.893 -2.079 1.00 0.00 C ATOM 613 CG2 VAL A 39 -8.281 -4.351 -2.476 1.00 0.00 C ATOM 0 H VAL A 39 -10.786 -5.150 -2.665 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.989 -3.666 -0.471 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.685 -3.074 -3.444 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.747 -1.706 -2.787 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.265 -1.068 -2.113 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.142 -1.976 -1.073 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.477 -4.131 -3.178 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.862 -4.500 -1.481 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.799 -5.257 -2.790 1.00 0.00 H new ATOM 623 N ALA A 40 -12.053 -2.015 -2.475 1.00 0.00 N ATOM 624 CA ALA A 40 -12.971 -0.884 -2.540 1.00 0.00 C ATOM 625 C ALA A 40 -13.833 -0.806 -1.285 1.00 0.00 C ATOM 626 O ALA A 40 -14.231 0.280 -0.861 1.00 0.00 O ATOM 627 CB ALA A 40 -13.848 -0.986 -3.779 1.00 0.00 C ATOM 0 H ALA A 40 -12.025 -2.584 -3.321 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.380 0.030 -2.602 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.528 -0.135 -3.814 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.220 -0.986 -4.670 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.425 -1.910 -3.741 1.00 0.00 H new ATOM 633 N ASP A 41 -14.118 -1.961 -0.694 1.00 0.00 N ATOM 634 CA ASP A 41 -14.933 -2.022 0.514 1.00 0.00 C ATOM 635 C ASP A 41 -14.112 -1.639 1.742 1.00 0.00 C ATOM 636 O ASP A 41 -14.604 -0.955 2.640 1.00 0.00 O ATOM 637 CB ASP A 41 -15.516 -3.425 0.691 1.00 0.00 C ATOM 638 CG ASP A 41 -16.762 -3.643 -0.144 1.00 0.00 C ATOM 639 OD1 ASP A 41 -17.630 -2.745 -0.162 1.00 0.00 O ATOM 640 OD2 ASP A 41 -16.870 -4.712 -0.780 1.00 0.00 O ATOM 0 H ASP A 41 -13.797 -2.868 -1.032 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.750 -1.309 0.409 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.764 -4.165 0.417 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.754 -3.587 1.742 1.00 0.00 H new ATOM 645 N ALA A 42 -12.862 -2.087 1.775 1.00 0.00 N ATOM 646 CA ALA A 42 -11.974 -1.792 2.892 1.00 0.00 C ATOM 647 C ALA A 42 -11.227 -0.482 2.668 1.00 0.00 C ATOM 648 O ALA A 42 -10.346 -0.117 3.448 1.00 0.00 O ATOM 649 CB ALA A 42 -10.990 -2.933 3.102 1.00 0.00 C ATOM 0 H ALA A 42 -12.441 -2.656 1.041 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.584 -1.684 3.789 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.334 -2.698 3.940 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.537 -3.851 3.317 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.393 -3.069 2.200 1.00 0.00 H new ATOM 655 N ILE A 43 -11.584 0.222 1.599 1.00 0.00 N ATOM 656 CA ILE A 43 -10.946 1.491 1.272 1.00 0.00 C ATOM 657 C ILE A 43 -11.166 2.516 2.380 1.00 0.00 C ATOM 658 O ILE A 43 -10.221 3.045 2.967 1.00 0.00 O ATOM 659 CB ILE A 43 -11.478 2.064 -0.055 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.619 1.579 -1.224 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.504 3.584 -0.003 1.00 0.00 C ATOM 662 CD1 ILE A 43 -11.010 2.188 -2.554 1.00 0.00 C ATOM 0 H ILE A 43 -12.312 -0.065 0.945 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.879 1.292 1.169 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.497 1.709 -0.206 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.574 1.814 -1.019 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.694 0.494 -1.294 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -11.882 3.974 -0.948 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.153 3.909 0.810 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.495 3.960 0.167 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.359 1.799 -3.337 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -12.045 1.932 -2.781 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.908 3.272 -2.502 1.00 0.00 H new ATOM 674 N PRO A 44 -12.442 2.806 2.674 1.00 0.00 N ATOM 675 CA PRO A 44 -12.817 3.769 3.714 1.00 0.00 C ATOM 676 C PRO A 44 -12.507 3.256 5.116 1.00 0.00 C ATOM 677 O PRO A 44 -12.049 4.010 5.977 1.00 0.00 O ATOM 678 CB PRO A 44 -14.327 3.927 3.524 1.00 0.00 C ATOM 679 CG PRO A 44 -14.763 2.655 2.883 1.00 0.00 C ATOM 680 CD PRO A 44 -13.618 2.215 2.014 1.00 0.00 C ATOM 0 HA PRO A 44 -12.263 4.703 3.624 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.832 4.083 4.477 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.559 4.787 2.896 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.996 1.900 3.634 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.666 2.806 2.292 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.547 1.129 1.963 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.728 2.575 0.991 1.00 0.00 H new ATOM 688 N TYR A 45 -12.758 1.971 5.340 1.00 0.00 N ATOM 689 CA TYR A 45 -12.507 1.358 6.639 1.00 0.00 C ATOM 690 C TYR A 45 -11.019 1.382 6.976 1.00 0.00 C ATOM 691 O TYR A 45 -10.616 1.026 8.083 1.00 0.00 O ATOM 692 CB TYR A 45 -13.022 -0.083 6.656 1.00 0.00 C ATOM 693 CG TYR A 45 -14.513 -0.194 6.436 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.408 0.499 7.242 1.00 0.00 C ATOM 695 CD2 TYR A 45 -15.029 -0.994 5.423 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.772 0.399 7.046 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.391 -1.100 5.219 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.258 -0.402 6.033 1.00 0.00 C ATOM 699 OH TYR A 45 -18.616 -0.504 5.833 1.00 0.00 O ATOM 0 H TYR A 45 -13.135 1.334 4.639 1.00 0.00 H new ATOM 0 HA TYR A 45 -13.041 1.936 7.393 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.506 -0.654 5.884 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.769 -0.539 7.613 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -15.031 1.127 8.036 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.353 -1.543 4.784 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.454 0.944 7.682 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.775 -1.726 4.427 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.791 -1.106 5.080 1.00 0.00 H new ATOM 709 N CYS A 46 -10.209 1.807 6.013 1.00 0.00 N ATOM 710 CA CYS A 46 -8.765 1.878 6.204 1.00 0.00 C ATOM 711 C CYS A 46 -8.260 3.304 6.009 1.00 0.00 C ATOM 712 O CYS A 46 -7.168 3.653 6.457 1.00 0.00 O ATOM 713 CB CYS A 46 -8.053 0.934 5.233 1.00 0.00 C ATOM 714 SG CYS A 46 -7.938 -0.774 5.814 1.00 0.00 S ATOM 0 H CYS A 46 -10.528 2.108 5.092 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.543 1.570 7.226 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.580 0.947 4.279 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -7.048 1.312 5.047 1.00 0.00 H new ATOM 0 HG CYS A 46 -7.323 -1.495 4.924 1.00 0.00 H new ATOM 720 N SER A 47 -9.063 4.123 5.337 1.00 0.00 N ATOM 721 CA SER A 47 -8.695 5.510 5.078 1.00 0.00 C ATOM 722 C SER A 47 -8.152 6.174 6.340 1.00 0.00 C ATOM 723 O SER A 47 -7.409 7.151 6.270 1.00 0.00 O ATOM 724 CB SER A 47 -9.903 6.291 4.557 1.00 0.00 C ATOM 725 OG SER A 47 -9.500 7.494 3.925 1.00 0.00 O ATOM 0 H SER A 47 -9.972 3.850 4.962 1.00 0.00 H new ATOM 0 HA SER A 47 -7.912 5.516 4.320 1.00 0.00 H new ATOM 0 HB2 SER A 47 -10.461 5.675 3.851 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.576 6.519 5.383 1.00 0.00 H new ATOM 0 HG SER A 47 -10.290 7.973 3.600 1.00 0.00 H new ATOM 731 N SER A 48 -8.531 5.633 7.494 1.00 0.00 N ATOM 732 CA SER A 48 -8.087 6.174 8.773 1.00 0.00 C ATOM 733 C SER A 48 -6.740 5.579 9.176 1.00 0.00 C ATOM 734 O SER A 48 -5.861 6.285 9.671 1.00 0.00 O ATOM 735 CB SER A 48 -9.127 5.892 9.859 1.00 0.00 C ATOM 736 OG SER A 48 -9.520 4.530 9.847 1.00 0.00 O ATOM 0 H SER A 48 -9.144 4.821 7.569 1.00 0.00 H new ATOM 0 HA SER A 48 -7.971 7.252 8.663 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.716 6.147 10.836 1.00 0.00 H new ATOM 0 HB3 SER A 48 -9.999 6.527 9.705 1.00 0.00 H new ATOM 0 HG SER A 48 -10.184 4.375 10.551 1.00 0.00 H new ATOM 742 N ASP A 49 -6.587 4.278 8.960 1.00 0.00 N ATOM 743 CA ASP A 49 -5.348 3.586 9.299 1.00 0.00 C ATOM 744 C ASP A 49 -4.206 4.044 8.397 1.00 0.00 C ATOM 745 O ASP A 49 -3.084 4.251 8.856 1.00 0.00 O ATOM 746 CB ASP A 49 -5.534 2.073 9.179 1.00 0.00 C ATOM 747 CG ASP A 49 -6.668 1.559 10.045 1.00 0.00 C ATOM 748 OD1 ASP A 49 -6.626 1.783 11.273 1.00 0.00 O ATOM 749 OD2 ASP A 49 -7.597 0.933 9.493 1.00 0.00 O ATOM 0 H ASP A 49 -7.305 3.680 8.551 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.094 3.832 10.330 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.730 1.815 8.138 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.608 1.572 9.463 1.00 0.00 H new ATOM 754 N TRP A 50 -4.502 4.198 7.111 1.00 0.00 N ATOM 755 CA TRP A 50 -3.498 4.630 6.144 1.00 0.00 C ATOM 756 C TRP A 50 -2.968 6.017 6.492 1.00 0.00 C ATOM 757 O TRP A 50 -1.787 6.304 6.303 1.00 0.00 O ATOM 758 CB TRP A 50 -4.090 4.636 4.733 1.00 0.00 C ATOM 759 CG TRP A 50 -3.170 5.222 3.705 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.227 6.479 3.175 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.055 4.572 3.084 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.216 6.650 2.260 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.483 5.495 2.187 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.484 3.302 3.198 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.369 5.185 1.410 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.380 2.996 2.427 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.169 3.935 1.543 1.00 0.00 C ATOM 0 H TRP A 50 -5.427 4.031 6.714 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.667 3.925 6.180 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.339 3.614 4.447 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.022 5.201 4.740 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -3.959 7.229 3.436 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.040 7.499 1.723 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.899 2.572 3.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 0.055 5.906 0.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.068 2.017 2.507 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.034 3.666 0.955 1.00 0.00 H new ATOM 778 N ALA A 51 -3.849 6.872 7.000 1.00 0.00 N ATOM 779 CA ALA A 51 -3.468 8.228 7.376 1.00 0.00 C ATOM 780 C ALA A 51 -2.467 8.218 8.527 1.00 0.00 C ATOM 781 O ALA A 51 -1.736 9.186 8.736 1.00 0.00 O ATOM 782 CB ALA A 51 -4.700 9.037 7.754 1.00 0.00 C ATOM 0 H ALA A 51 -4.831 6.650 7.161 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.989 8.696 6.516 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.400 10.047 8.033 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.381 9.082 6.904 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.203 8.562 8.597 1.00 0.00 H new ATOM 788 N LEU A 52 -2.441 7.118 9.272 1.00 0.00 N ATOM 789 CA LEU A 52 -1.530 6.982 10.403 1.00 0.00 C ATOM 790 C LEU A 52 -0.128 6.610 9.932 1.00 0.00 C ATOM 791 O LEU A 52 0.868 7.001 10.542 1.00 0.00 O ATOM 792 CB LEU A 52 -2.050 5.924 11.378 1.00 0.00 C ATOM 793 CG LEU A 52 -3.396 6.222 12.038 1.00 0.00 C ATOM 794 CD1 LEU A 52 -3.974 4.964 12.668 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.246 7.322 13.081 1.00 0.00 C ATOM 0 H LEU A 52 -3.040 6.308 9.113 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.478 7.944 10.913 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.131 4.977 10.845 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.306 5.785 12.163 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.087 6.568 11.269 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.932 5.197 13.133 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.119 4.205 11.899 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.286 4.587 13.425 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.214 7.522 13.541 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.539 7.003 13.847 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.878 8.229 12.602 1.00 0.00 H new ATOM 807 N LEU A 53 -0.057 5.855 8.842 1.00 0.00 N ATOM 808 CA LEU A 53 1.223 5.431 8.286 1.00 0.00 C ATOM 809 C LEU A 53 2.170 6.618 8.137 1.00 0.00 C ATOM 810 O LEU A 53 1.736 7.748 7.914 1.00 0.00 O ATOM 811 CB LEU A 53 1.015 4.757 6.929 1.00 0.00 C ATOM 812 CG LEU A 53 0.758 3.251 6.960 1.00 0.00 C ATOM 813 CD1 LEU A 53 0.180 2.779 5.635 1.00 0.00 C ATOM 814 CD2 LEU A 53 2.041 2.497 7.282 1.00 0.00 C ATOM 0 H LEU A 53 -0.871 5.523 8.325 1.00 0.00 H new ATOM 0 HA LEU A 53 1.671 4.715 8.975 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.173 5.239 6.432 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.896 4.942 6.315 1.00 0.00 H new ATOM 0 HG LEU A 53 0.030 3.043 7.745 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.004 1.704 5.677 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.762 3.294 5.445 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.883 3.000 4.832 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.839 1.426 7.300 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.790 2.712 6.520 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.413 2.812 8.257 1.00 0.00 H new ATOM 826 N ARG A 54 3.466 6.352 8.259 1.00 0.00 N ATOM 827 CA ARG A 54 4.476 7.398 8.137 1.00 0.00 C ATOM 828 C ARG A 54 4.966 7.514 6.696 1.00 0.00 C ATOM 829 O ARG A 54 4.828 6.580 5.906 1.00 0.00 O ATOM 830 CB ARG A 54 5.655 7.108 9.067 1.00 0.00 C ATOM 831 CG ARG A 54 5.240 6.745 10.483 1.00 0.00 C ATOM 832 CD ARG A 54 6.345 7.049 11.483 1.00 0.00 C ATOM 833 NE ARG A 54 7.349 5.988 11.528 1.00 0.00 N ATOM 834 CZ ARG A 54 7.104 4.764 11.982 1.00 0.00 C ATOM 835 NH1 ARG A 54 5.896 4.447 12.428 1.00 0.00 N ATOM 836 NH2 ARG A 54 8.069 3.854 11.992 1.00 0.00 N ATOM 0 H ARG A 54 3.842 5.422 8.442 1.00 0.00 H new ATOM 0 HA ARG A 54 4.020 8.345 8.425 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.244 6.291 8.649 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.304 7.983 9.101 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.341 7.299 10.753 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.988 5.686 10.529 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.825 7.991 11.218 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.911 7.180 12.474 1.00 0.00 H new ATOM 0 HE ARG A 54 8.289 6.199 11.193 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.151 5.144 12.423 1.00 0.00 H new ATOM 0 HH12 ARG A 54 5.711 3.506 12.776 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.000 4.094 11.651 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.880 2.914 12.341 1.00 0.00 H new ATOM 850 N GLU A 55 5.539 8.667 6.363 1.00 0.00 N ATOM 851 CA GLU A 55 6.048 8.905 5.018 1.00 0.00 C ATOM 852 C GLU A 55 6.866 7.714 4.527 1.00 0.00 C ATOM 853 O GLU A 55 6.659 7.219 3.419 1.00 0.00 O ATOM 854 CB GLU A 55 6.905 10.172 4.990 1.00 0.00 C ATOM 855 CG GLU A 55 6.142 11.430 5.371 1.00 0.00 C ATOM 856 CD GLU A 55 7.058 12.614 5.619 1.00 0.00 C ATOM 857 OE1 GLU A 55 8.036 12.460 6.378 1.00 0.00 O ATOM 858 OE2 GLU A 55 6.795 13.695 5.052 1.00 0.00 O ATOM 0 H GLU A 55 5.662 9.449 7.006 1.00 0.00 H new ATOM 0 HA GLU A 55 5.195 9.037 4.353 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.746 10.047 5.672 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.321 10.298 3.990 1.00 0.00 H new ATOM 0 HG2 GLU A 55 5.439 11.679 4.576 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.553 11.236 6.268 1.00 0.00 H new ATOM 865 N GLU A 56 7.797 7.259 5.360 1.00 0.00 N ATOM 866 CA GLU A 56 8.648 6.128 5.011 1.00 0.00 C ATOM 867 C GLU A 56 7.808 4.923 4.595 1.00 0.00 C ATOM 868 O GLU A 56 8.085 4.281 3.584 1.00 0.00 O ATOM 869 CB GLU A 56 9.547 5.754 6.190 1.00 0.00 C ATOM 870 CG GLU A 56 10.448 6.888 6.653 1.00 0.00 C ATOM 871 CD GLU A 56 11.546 7.204 5.657 1.00 0.00 C ATOM 872 OE1 GLU A 56 12.618 6.569 5.734 1.00 0.00 O ATOM 873 OE2 GLU A 56 11.333 8.087 4.799 1.00 0.00 O ATOM 0 H GLU A 56 7.981 7.657 6.281 1.00 0.00 H new ATOM 0 HA GLU A 56 9.272 6.423 4.167 1.00 0.00 H new ATOM 0 HB2 GLU A 56 8.923 5.433 7.024 1.00 0.00 H new ATOM 0 HB3 GLU A 56 10.165 4.902 5.908 1.00 0.00 H new ATOM 0 HG2 GLU A 56 9.845 7.781 6.819 1.00 0.00 H new ATOM 0 HG3 GLU A 56 10.896 6.623 7.611 1.00 0.00 H new ATOM 880 N GLU A 57 6.781 4.626 5.386 1.00 0.00 N ATOM 881 CA GLU A 57 5.902 3.497 5.101 1.00 0.00 C ATOM 882 C GLU A 57 5.247 3.650 3.732 1.00 0.00 C ATOM 883 O GLU A 57 5.363 2.775 2.874 1.00 0.00 O ATOM 884 CB GLU A 57 4.826 3.376 6.182 1.00 0.00 C ATOM 885 CG GLU A 57 5.385 3.338 7.595 1.00 0.00 C ATOM 886 CD GLU A 57 5.819 1.946 8.013 1.00 0.00 C ATOM 887 OE1 GLU A 57 6.625 1.332 7.285 1.00 0.00 O ATOM 888 OE2 GLU A 57 5.353 1.473 9.071 1.00 0.00 O ATOM 0 H GLU A 57 6.538 5.150 6.227 1.00 0.00 H new ATOM 0 HA GLU A 57 6.507 2.590 5.096 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.139 4.217 6.095 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.245 2.471 6.005 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.236 4.016 7.664 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.630 3.703 8.291 1.00 0.00 H new ATOM 895 N LYS A 58 4.557 4.768 3.534 1.00 0.00 N ATOM 896 CA LYS A 58 3.883 5.038 2.269 1.00 0.00 C ATOM 897 C LYS A 58 4.823 4.803 1.092 1.00 0.00 C ATOM 898 O LYS A 58 4.462 4.140 0.119 1.00 0.00 O ATOM 899 CB LYS A 58 3.363 6.477 2.243 1.00 0.00 C ATOM 900 CG LYS A 58 2.405 6.799 3.376 1.00 0.00 C ATOM 901 CD LYS A 58 1.577 8.037 3.072 1.00 0.00 C ATOM 902 CE LYS A 58 0.285 8.053 3.874 1.00 0.00 C ATOM 903 NZ LYS A 58 -0.495 9.300 3.644 1.00 0.00 N ATOM 0 H LYS A 58 4.450 5.502 4.234 1.00 0.00 H new ATOM 0 HA LYS A 58 3.040 4.352 2.180 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.210 7.161 2.290 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.861 6.656 1.292 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.743 5.950 3.546 1.00 0.00 H new ATOM 0 HG3 LYS A 58 2.968 6.954 4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.159 8.930 3.299 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.346 8.069 2.007 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.322 7.190 3.602 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.515 7.959 4.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.368 9.272 4.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.074 10.123 3.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.737 9.377 2.635 1.00 0.00 H new ATOM 917 N GLU A 59 6.030 5.353 1.185 1.00 0.00 N ATOM 918 CA GLU A 59 7.022 5.202 0.126 1.00 0.00 C ATOM 919 C GLU A 59 7.313 3.728 -0.141 1.00 0.00 C ATOM 920 O GLU A 59 7.274 3.272 -1.285 1.00 0.00 O ATOM 921 CB GLU A 59 8.315 5.929 0.500 1.00 0.00 C ATOM 922 CG GLU A 59 9.088 6.451 -0.698 1.00 0.00 C ATOM 923 CD GLU A 59 8.224 7.270 -1.638 1.00 0.00 C ATOM 924 OE1 GLU A 59 7.369 8.033 -1.145 1.00 0.00 O ATOM 925 OE2 GLU A 59 8.404 7.146 -2.869 1.00 0.00 O ATOM 0 H GLU A 59 6.344 5.907 1.982 1.00 0.00 H new ATOM 0 HA GLU A 59 6.615 5.645 -0.783 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.075 6.764 1.159 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.953 5.250 1.066 1.00 0.00 H new ATOM 0 HG2 GLU A 59 9.921 7.063 -0.350 1.00 0.00 H new ATOM 0 HG3 GLU A 59 9.516 5.610 -1.244 1.00 0.00 H new ATOM 932 N LYS A 60 7.604 2.986 0.922 1.00 0.00 N ATOM 933 CA LYS A 60 7.901 1.564 0.805 1.00 0.00 C ATOM 934 C LYS A 60 6.809 0.843 0.021 1.00 0.00 C ATOM 935 O LYS A 60 7.090 0.139 -0.950 1.00 0.00 O ATOM 936 CB LYS A 60 8.046 0.936 2.193 1.00 0.00 C ATOM 937 CG LYS A 60 8.007 -0.583 2.182 1.00 0.00 C ATOM 938 CD LYS A 60 7.907 -1.148 3.588 1.00 0.00 C ATOM 939 CE LYS A 60 8.104 -2.656 3.597 1.00 0.00 C ATOM 940 NZ LYS A 60 8.244 -3.189 4.980 1.00 0.00 N ATOM 0 H LYS A 60 7.640 3.347 1.875 1.00 0.00 H new ATOM 0 HA LYS A 60 8.842 1.458 0.265 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.988 1.263 2.634 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.247 1.307 2.835 1.00 0.00 H new ATOM 0 HG2 LYS A 60 7.156 -0.922 1.591 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.904 -0.967 1.697 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.657 -0.678 4.224 1.00 0.00 H new ATOM 0 HD3 LYS A 60 6.932 -0.905 4.011 1.00 0.00 H new ATOM 0 HE2 LYS A 60 7.257 -3.136 3.107 1.00 0.00 H new ATOM 0 HE3 LYS A 60 8.992 -2.910 3.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 8.376 -4.220 4.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 9.068 -2.750 5.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 7.386 -2.970 5.525 1.00 0.00 H new ATOM 954 N TYR A 61 5.564 1.022 0.448 1.00 0.00 N ATOM 955 CA TYR A 61 4.430 0.387 -0.214 1.00 0.00 C ATOM 956 C TYR A 61 4.386 0.757 -1.693 1.00 0.00 C ATOM 957 O TYR A 61 4.137 -0.092 -2.549 1.00 0.00 O ATOM 958 CB TYR A 61 3.123 0.798 0.465 1.00 0.00 C ATOM 959 CG TYR A 61 2.771 -0.050 1.667 1.00 0.00 C ATOM 960 CD1 TYR A 61 3.264 0.261 2.929 1.00 0.00 C ATOM 961 CD2 TYR A 61 1.949 -1.162 1.541 1.00 0.00 C ATOM 962 CE1 TYR A 61 2.947 -0.510 4.029 1.00 0.00 C ATOM 963 CE2 TYR A 61 1.626 -1.939 2.637 1.00 0.00 C ATOM 964 CZ TYR A 61 2.127 -1.609 3.878 1.00 0.00 C ATOM 965 OH TYR A 61 1.808 -2.380 4.972 1.00 0.00 O ATOM 0 H TYR A 61 5.314 1.601 1.249 1.00 0.00 H new ATOM 0 HA TYR A 61 4.551 -0.693 -0.132 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.197 1.840 0.776 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.312 0.738 -0.261 1.00 0.00 H new ATOM 0 HD1 TYR A 61 3.906 1.121 3.051 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.555 -1.424 0.570 1.00 0.00 H new ATOM 0 HE1 TYR A 61 3.339 -0.254 5.002 1.00 0.00 H new ATOM 0 HE2 TYR A 61 0.984 -2.800 2.522 1.00 0.00 H new ATOM 0 HH TYR A 61 1.221 -3.114 4.695 1.00 0.00 H new ATOM 975 N ALA A 62 4.632 2.030 -1.986 1.00 0.00 N ATOM 976 CA ALA A 62 4.624 2.512 -3.362 1.00 0.00 C ATOM 977 C ALA A 62 5.757 1.888 -4.169 1.00 0.00 C ATOM 978 O ALA A 62 5.573 1.513 -5.325 1.00 0.00 O ATOM 979 CB ALA A 62 4.726 4.030 -3.389 1.00 0.00 C ATOM 0 H ALA A 62 4.839 2.746 -1.289 1.00 0.00 H new ATOM 0 HA ALA A 62 3.681 2.214 -3.821 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.719 4.377 -4.422 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.879 4.461 -2.856 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.654 4.341 -2.908 1.00 0.00 H new ATOM 985 N GLU A 63 6.929 1.784 -3.551 1.00 0.00 N ATOM 986 CA GLU A 63 8.092 1.207 -4.214 1.00 0.00 C ATOM 987 C GLU A 63 7.821 -0.235 -4.634 1.00 0.00 C ATOM 988 O GLU A 63 8.048 -0.611 -5.784 1.00 0.00 O ATOM 989 CB GLU A 63 9.312 1.260 -3.291 1.00 0.00 C ATOM 990 CG GLU A 63 10.629 1.013 -4.008 1.00 0.00 C ATOM 991 CD GLU A 63 11.825 1.116 -3.082 1.00 0.00 C ATOM 992 OE1 GLU A 63 11.779 1.935 -2.140 1.00 0.00 O ATOM 993 OE2 GLU A 63 12.809 0.376 -3.299 1.00 0.00 O ATOM 0 H GLU A 63 7.098 2.091 -2.593 1.00 0.00 H new ATOM 0 HA GLU A 63 8.296 1.795 -5.109 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.349 2.236 -2.807 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.193 0.517 -2.502 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.611 0.023 -4.463 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.738 1.734 -4.818 1.00 0.00 H new ATOM 1000 N MET A 64 7.334 -1.037 -3.693 1.00 0.00 N ATOM 1001 CA MET A 64 7.031 -2.437 -3.965 1.00 0.00 C ATOM 1002 C MET A 64 5.920 -2.561 -5.004 1.00 0.00 C ATOM 1003 O MET A 64 5.910 -3.493 -5.807 1.00 0.00 O ATOM 1004 CB MET A 64 6.620 -3.152 -2.676 1.00 0.00 C ATOM 1005 CG MET A 64 5.352 -2.596 -2.050 1.00 0.00 C ATOM 1006 SD MET A 64 4.524 -3.788 -0.980 1.00 0.00 S ATOM 1007 CE MET A 64 5.348 -3.474 0.579 1.00 0.00 C ATOM 0 H MET A 64 7.141 -0.742 -2.736 1.00 0.00 H new ATOM 0 HA MET A 64 7.931 -2.907 -4.362 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.476 -4.211 -2.888 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.434 -3.079 -1.954 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.597 -1.705 -1.473 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.668 -2.286 -2.840 1.00 0.00 H new ATOM 0 HE1 MET A 64 5.313 -4.372 1.196 1.00 0.00 H new ATOM 0 HE2 MET A 64 6.387 -3.201 0.393 1.00 0.00 H new ATOM 0 HE3 MET A 64 4.846 -2.657 1.098 1.00 0.00 H new ATOM 1017 N ALA A 65 4.986 -1.615 -4.982 1.00 0.00 N ATOM 1018 CA ALA A 65 3.874 -1.618 -5.923 1.00 0.00 C ATOM 1019 C ALA A 65 4.365 -1.432 -7.355 1.00 0.00 C ATOM 1020 O ALA A 65 4.127 -2.278 -8.217 1.00 0.00 O ATOM 1021 CB ALA A 65 2.874 -0.530 -5.561 1.00 0.00 C ATOM 0 H ALA A 65 4.978 -0.837 -4.322 1.00 0.00 H new ATOM 0 HA ALA A 65 3.380 -2.587 -5.859 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.048 -0.544 -6.272 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.490 -0.708 -4.556 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.366 0.442 -5.595 1.00 0.00 H new ATOM 1027 N ARG A 66 5.050 -0.319 -7.601 1.00 0.00 N ATOM 1028 CA ARG A 66 5.573 -0.023 -8.929 1.00 0.00 C ATOM 1029 C ARG A 66 6.513 -1.127 -9.403 1.00 0.00 C ATOM 1030 O ARG A 66 6.295 -1.731 -10.453 1.00 0.00 O ATOM 1031 CB ARG A 66 6.307 1.319 -8.923 1.00 0.00 C ATOM 1032 CG ARG A 66 7.395 1.413 -7.865 1.00 0.00 C ATOM 1033 CD ARG A 66 7.767 2.859 -7.576 1.00 0.00 C ATOM 1034 NE ARG A 66 8.353 3.517 -8.741 1.00 0.00 N ATOM 1035 CZ ARG A 66 8.390 4.836 -8.899 1.00 0.00 C ATOM 1036 NH1 ARG A 66 7.879 5.633 -7.970 1.00 0.00 N ATOM 1037 NH2 ARG A 66 8.940 5.360 -9.987 1.00 0.00 N ATOM 0 H ARG A 66 5.255 0.391 -6.898 1.00 0.00 H new ATOM 0 HA ARG A 66 4.731 0.033 -9.619 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.751 1.485 -9.905 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.584 2.118 -8.761 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.054 0.933 -6.947 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.278 0.869 -8.200 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.879 3.406 -7.260 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.474 2.893 -6.747 1.00 0.00 H new ATOM 0 HE ARG A 66 8.756 2.932 -9.473 1.00 0.00 H new ATOM 0 HH11 ARG A 66 7.456 5.234 -7.132 1.00 0.00 H new ATOM 0 HH12 ARG A 66 7.909 6.645 -8.094 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.335 4.750 -10.703 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.968 6.372 -10.107 1.00 0.00 H new ATOM 1051 N GLU A 67 7.558 -1.383 -8.623 1.00 0.00 N ATOM 1052 CA GLU A 67 8.531 -2.413 -8.964 1.00 0.00 C ATOM 1053 C GLU A 67 7.838 -3.741 -9.258 1.00 0.00 C ATOM 1054 O GLU A 67 8.309 -4.531 -10.077 1.00 0.00 O ATOM 1055 CB GLU A 67 9.538 -2.593 -7.825 1.00 0.00 C ATOM 1056 CG GLU A 67 10.445 -1.390 -7.619 1.00 0.00 C ATOM 1057 CD GLU A 67 11.550 -1.310 -8.654 1.00 0.00 C ATOM 1058 OE1 GLU A 67 12.323 -2.285 -8.773 1.00 0.00 O ATOM 1059 OE2 GLU A 67 11.643 -0.274 -9.345 1.00 0.00 O ATOM 0 H GLU A 67 7.752 -0.891 -7.751 1.00 0.00 H new ATOM 0 HA GLU A 67 9.061 -2.092 -9.861 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.996 -2.792 -6.900 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.152 -3.470 -8.029 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.848 -0.479 -7.658 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.887 -1.439 -6.624 1.00 0.00 H new ATOM 1066 N TRP A 68 6.719 -3.978 -8.585 1.00 0.00 N ATOM 1067 CA TRP A 68 5.960 -5.210 -8.773 1.00 0.00 C ATOM 1068 C TRP A 68 5.298 -5.236 -10.146 1.00 0.00 C ATOM 1069 O TRP A 68 5.447 -6.200 -10.899 1.00 0.00 O ATOM 1070 CB TRP A 68 4.901 -5.353 -7.679 1.00 0.00 C ATOM 1071 CG TRP A 68 3.955 -6.491 -7.915 1.00 0.00 C ATOM 1072 CD1 TRP A 68 4.202 -7.818 -7.711 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.611 -6.401 -8.400 1.00 0.00 C ATOM 1074 NE1 TRP A 68 3.093 -8.559 -8.040 1.00 0.00 N ATOM 1075 CE2 TRP A 68 2.102 -7.714 -8.466 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.785 -5.341 -8.783 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.809 -7.990 -8.899 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.502 -5.617 -9.215 1.00 0.00 C ATOM 1079 CH2 TRP A 68 0.024 -6.933 -9.269 1.00 0.00 C ATOM 0 H TRP A 68 6.316 -3.334 -7.904 1.00 0.00 H new ATOM 0 HA TRP A 68 6.653 -6.049 -8.708 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.397 -5.495 -6.719 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.333 -4.426 -7.610 1.00 0.00 H new ATOM 0 HD1 TRP A 68 5.133 -8.225 -7.345 1.00 0.00 H new ATOM 0 HE1 TRP A 68 3.019 -9.574 -7.977 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.143 -4.323 -8.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 0.438 -9.003 -8.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.143 -4.805 -9.516 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -0.984 -7.116 -9.610 1.00 0.00 H new ATOM 1090 N ARG A 69 4.567 -4.174 -10.467 1.00 0.00 N ATOM 1091 CA ARG A 69 3.882 -4.077 -11.750 1.00 0.00 C ATOM 1092 C ARG A 69 4.876 -4.161 -12.905 1.00 0.00 C ATOM 1093 O ARG A 69 4.634 -4.847 -13.898 1.00 0.00 O ATOM 1094 CB ARG A 69 3.094 -2.769 -11.835 1.00 0.00 C ATOM 1095 CG ARG A 69 1.670 -2.881 -11.314 1.00 0.00 C ATOM 1096 CD ARG A 69 0.848 -1.653 -11.672 1.00 0.00 C ATOM 1097 NE ARG A 69 1.055 -0.561 -10.725 1.00 0.00 N ATOM 1098 CZ ARG A 69 2.057 0.308 -10.814 1.00 0.00 C ATOM 1099 NH1 ARG A 69 2.937 0.212 -11.802 1.00 0.00 N ATOM 1100 NH2 ARG A 69 2.180 1.275 -9.914 1.00 0.00 N ATOM 0 H ARG A 69 4.434 -3.368 -9.856 1.00 0.00 H new ATOM 0 HA ARG A 69 3.190 -4.915 -11.827 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.620 -2.000 -11.269 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.067 -2.438 -12.873 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.198 -3.771 -11.731 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.686 -3.006 -10.231 1.00 0.00 H new ATOM 0 HD2 ARG A 69 1.114 -1.319 -12.675 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.209 -1.918 -11.694 1.00 0.00 H new ATOM 0 HE ARG A 69 0.395 -0.460 -9.954 1.00 0.00 H new ATOM 0 HH11 ARG A 69 2.846 -0.530 -12.496 1.00 0.00 H new ATOM 0 HH12 ARG A 69 3.705 0.880 -11.868 1.00 0.00 H new ATOM 0 HH21 ARG A 69 1.505 1.352 -9.153 1.00 0.00 H new ATOM 0 HH22 ARG A 69 2.949 1.941 -9.983 1.00 0.00 H new ATOM 1114 N ALA A 70 5.994 -3.455 -12.768 1.00 0.00 N ATOM 1115 CA ALA A 70 7.025 -3.450 -13.799 1.00 0.00 C ATOM 1116 C ALA A 70 7.614 -4.844 -13.994 1.00 0.00 C ATOM 1117 O ALA A 70 7.673 -5.352 -15.113 1.00 0.00 O ATOM 1118 CB ALA A 70 8.121 -2.457 -13.444 1.00 0.00 C ATOM 0 H ALA A 70 6.209 -2.880 -11.954 1.00 0.00 H new ATOM 0 HA ALA A 70 6.563 -3.145 -14.738 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.884 -2.464 -14.222 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.694 -1.457 -13.363 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.571 -2.737 -12.492 1.00 0.00 H new ATOM 1124 N ALA A 71 8.048 -5.456 -12.897 1.00 0.00 N ATOM 1125 CA ALA A 71 8.632 -6.791 -12.947 1.00 0.00 C ATOM 1126 C ALA A 71 7.636 -7.803 -13.505 1.00 0.00 C ATOM 1127 O ALA A 71 8.019 -8.745 -14.198 1.00 0.00 O ATOM 1128 CB ALA A 71 9.100 -7.215 -11.564 1.00 0.00 C ATOM 0 H ALA A 71 8.006 -5.049 -11.963 1.00 0.00 H new ATOM 0 HA ALA A 71 9.493 -6.760 -13.615 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.534 -8.214 -11.617 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.851 -6.512 -11.203 1.00 0.00 H new ATOM 0 HB3 ALA A 71 8.252 -7.224 -10.880 1.00 0.00 H new ATOM 1134 N GLN A 72 6.359 -7.603 -13.195 1.00 0.00 N ATOM 1135 CA GLN A 72 5.310 -8.501 -13.664 1.00 0.00 C ATOM 1136 C GLN A 72 5.029 -8.282 -15.147 1.00 0.00 C ATOM 1137 O GLN A 72 4.567 -9.186 -15.841 1.00 0.00 O ATOM 1138 CB GLN A 72 4.030 -8.290 -12.853 1.00 0.00 C ATOM 1139 CG GLN A 72 4.076 -8.916 -11.469 1.00 0.00 C ATOM 1140 CD GLN A 72 4.404 -10.396 -11.508 1.00 0.00 C ATOM 1141 OE1 GLN A 72 3.875 -11.139 -12.335 1.00 0.00 O ATOM 1142 NE2 GLN A 72 5.280 -10.832 -10.611 1.00 0.00 N ATOM 0 H GLN A 72 6.026 -6.828 -12.622 1.00 0.00 H new ATOM 0 HA GLN A 72 5.654 -9.526 -13.526 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.846 -7.220 -12.753 1.00 0.00 H new ATOM 0 HB3 GLN A 72 3.188 -8.708 -13.404 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.821 -8.398 -10.865 1.00 0.00 H new ATOM 0 HG3 GLN A 72 3.113 -8.774 -10.978 1.00 0.00 H new ATOM 0 HE21 GLN A 72 5.694 -10.181 -9.944 1.00 0.00 H new ATOM 0 HE22 GLN A 72 5.539 -11.818 -10.589 1.00 0.00 H new