USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 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= -0.299 K(o=-0.3,f=-1.1) USER MOD Single : A 18 TYR OH : rot -106:sc= -0.606 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.936! F(o=-1.5,f=-0.94!) USER MOD Single : A 25 LYS NZ :NH3+ 152:sc= 0.733 (180deg=0.192) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 6:sc= -2.72! USER MOD Single : A 47 SER OG : rot -90:sc= 1.23 USER MOD Single : A 48 SER OG : rot 180:sc= 0 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 178:sc= 0 (180deg=-0.0144) USER MOD Single : A 72 GLN : amide:sc= -0.375 X(o=-0.38,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.644 1.286 -6.308 1.00 0.00 N ATOM 203 CA ASN A 16 -0.616 2.117 -5.692 1.00 0.00 C ATOM 204 C ASN A 16 -0.363 1.690 -4.249 1.00 0.00 C ATOM 205 O ASN A 16 -1.114 0.894 -3.686 1.00 0.00 O ATOM 206 CB ASN A 16 -1.029 3.590 -5.734 1.00 0.00 C ATOM 207 CG ASN A 16 0.163 4.526 -5.687 1.00 0.00 C ATOM 208 OD1 ASN A 16 0.577 4.969 -4.616 1.00 0.00 O ATOM 209 ND2 ASN A 16 0.723 4.832 -6.852 1.00 0.00 N ATOM 0 HA ASN A 16 0.307 1.988 -6.258 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.600 3.779 -6.643 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.689 3.804 -4.893 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.529 5.457 -6.882 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.347 4.442 -7.716 1.00 0.00 H new ATOM 216 N ALA A 17 0.699 2.226 -3.656 1.00 0.00 N ATOM 217 CA ALA A 17 1.049 1.903 -2.279 1.00 0.00 C ATOM 218 C ALA A 17 -0.199 1.668 -1.435 1.00 0.00 C ATOM 219 O ALA A 17 -0.271 0.708 -0.669 1.00 0.00 O ATOM 220 CB ALA A 17 1.897 3.013 -1.675 1.00 0.00 C ATOM 0 H ALA A 17 1.332 2.886 -4.108 1.00 0.00 H new ATOM 0 HA ALA A 17 1.629 0.980 -2.285 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.151 2.758 -0.646 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.812 3.129 -2.256 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.337 3.948 -1.689 1.00 0.00 H new ATOM 226 N TYR A 18 -1.179 2.554 -1.580 1.00 0.00 N ATOM 227 CA TYR A 18 -2.424 2.446 -0.828 1.00 0.00 C ATOM 228 C TYR A 18 -3.090 1.095 -1.070 1.00 0.00 C ATOM 229 O TYR A 18 -3.323 0.328 -0.134 1.00 0.00 O ATOM 230 CB TYR A 18 -3.380 3.575 -1.218 1.00 0.00 C ATOM 231 CG TYR A 18 -4.649 3.604 -0.398 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.603 3.725 0.985 1.00 0.00 C ATOM 233 CD2 TYR A 18 -5.895 3.511 -1.006 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.761 3.751 1.739 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.058 3.538 -0.261 1.00 0.00 C ATOM 236 CZ TYR A 18 -6.986 3.658 1.111 1.00 0.00 C ATOM 237 OH TYR A 18 -8.141 3.684 1.858 1.00 0.00 O ATOM 0 H TYR A 18 -1.135 3.354 -2.211 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.187 2.530 0.233 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.865 4.530 -1.109 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.640 3.472 -2.271 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.646 3.800 1.480 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.955 3.416 -2.080 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.707 3.844 2.814 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.018 3.466 -0.750 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.525 2.783 1.898 1.00 0.00 H new ATOM 247 N TYR A 19 -3.395 0.809 -2.330 1.00 0.00 N ATOM 248 CA TYR A 19 -4.036 -0.449 -2.697 1.00 0.00 C ATOM 249 C TYR A 19 -3.384 -1.622 -1.973 1.00 0.00 C ATOM 250 O TYR A 19 -4.069 -2.510 -1.464 1.00 0.00 O ATOM 251 CB TYR A 19 -3.961 -0.661 -4.210 1.00 0.00 C ATOM 252 CG TYR A 19 -4.513 -1.994 -4.661 1.00 0.00 C ATOM 253 CD1 TYR A 19 -5.872 -2.164 -4.892 1.00 0.00 C ATOM 254 CD2 TYR A 19 -3.675 -3.085 -4.857 1.00 0.00 C ATOM 255 CE1 TYR A 19 -6.381 -3.381 -5.304 1.00 0.00 C ATOM 256 CE2 TYR A 19 -4.174 -4.306 -5.270 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.528 -4.448 -5.492 1.00 0.00 C ATOM 258 OH TYR A 19 -6.030 -5.661 -5.903 1.00 0.00 O ATOM 0 H TYR A 19 -3.209 1.432 -3.116 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.083 -0.397 -2.397 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.510 0.138 -4.708 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.922 -0.581 -4.529 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.543 -1.330 -4.747 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.615 -2.977 -4.683 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.441 -3.496 -5.478 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.508 -5.143 -5.418 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.297 -6.306 -5.989 1.00 0.00 H new ATOM 268 N PHE A 20 -2.055 -1.621 -1.932 1.00 0.00 N ATOM 269 CA PHE A 20 -1.310 -2.685 -1.272 1.00 0.00 C ATOM 270 C PHE A 20 -1.604 -2.708 0.225 1.00 0.00 C ATOM 271 O PHE A 20 -1.763 -3.773 0.821 1.00 0.00 O ATOM 272 CB PHE A 20 0.192 -2.505 -1.505 1.00 0.00 C ATOM 273 CG PHE A 20 0.666 -3.065 -2.816 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.174 -2.573 -4.014 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.605 -4.083 -2.850 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.608 -3.086 -5.221 1.00 0.00 C ATOM 277 CE2 PHE A 20 2.044 -4.600 -4.054 1.00 0.00 C ATOM 278 CZ PHE A 20 1.545 -4.101 -5.241 1.00 0.00 C ATOM 0 H PHE A 20 -1.473 -0.894 -2.349 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.627 -3.636 -1.701 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.433 -1.443 -1.464 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.738 -2.987 -0.694 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.558 -1.779 -4.004 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.999 -4.477 -1.925 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.215 -2.694 -6.148 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.777 -5.393 -4.067 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.887 -4.503 -6.183 1.00 0.00 H new ATOM 288 N PHE A 21 -1.674 -1.525 0.826 1.00 0.00 N ATOM 289 CA PHE A 21 -1.947 -1.408 2.254 1.00 0.00 C ATOM 290 C PHE A 21 -3.335 -1.947 2.588 1.00 0.00 C ATOM 291 O PHE A 21 -3.528 -2.608 3.607 1.00 0.00 O ATOM 292 CB PHE A 21 -1.834 0.052 2.698 1.00 0.00 C ATOM 293 CG PHE A 21 -2.481 0.327 4.025 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.873 -0.074 5.204 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.699 0.984 4.094 1.00 0.00 C ATOM 296 CE1 PHE A 21 -2.465 0.178 6.427 1.00 0.00 C ATOM 297 CE2 PHE A 21 -4.296 1.239 5.313 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.679 0.834 6.482 1.00 0.00 C ATOM 0 H PHE A 21 -1.546 -0.634 0.347 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.207 -2.002 2.790 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.780 0.326 2.753 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.290 0.690 1.941 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.925 -0.590 5.167 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.187 1.300 3.184 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.979 -0.138 7.338 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.244 1.754 5.353 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.145 1.030 7.436 1.00 0.00 H new ATOM 308 N VAL A 22 -4.300 -1.657 1.721 1.00 0.00 N ATOM 309 CA VAL A 22 -5.671 -2.111 1.922 1.00 0.00 C ATOM 310 C VAL A 22 -5.796 -3.610 1.669 1.00 0.00 C ATOM 311 O VAL A 22 -6.581 -4.295 2.322 1.00 0.00 O ATOM 312 CB VAL A 22 -6.652 -1.363 1.000 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.017 -2.034 1.015 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.762 0.098 1.413 1.00 0.00 C ATOM 0 H VAL A 22 -4.157 -1.109 0.872 1.00 0.00 H new ATOM 0 HA VAL A 22 -5.926 -1.897 2.960 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.267 -1.401 -0.019 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.696 -1.491 0.358 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.921 -3.063 0.668 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.414 -2.030 2.030 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.459 0.612 0.751 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.124 0.160 2.439 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.782 0.570 1.345 1.00 0.00 H new ATOM 324 N GLN A 23 -5.015 -4.110 0.718 1.00 0.00 N ATOM 325 CA GLN A 23 -5.038 -5.528 0.378 1.00 0.00 C ATOM 326 C GLN A 23 -4.558 -6.377 1.552 1.00 0.00 C ATOM 327 O GLN A 23 -5.024 -7.498 1.749 1.00 0.00 O ATOM 328 CB GLN A 23 -4.166 -5.795 -0.850 1.00 0.00 C ATOM 329 CG GLN A 23 -4.540 -7.064 -1.598 1.00 0.00 C ATOM 330 CD GLN A 23 -3.628 -7.337 -2.778 1.00 0.00 C ATOM 331 OE1 GLN A 23 -2.974 -8.492 -2.767 1.00 0.00 O flip ATOM 332 NE2 GLN A 23 -3.512 -6.517 -3.690 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.358 -3.555 0.169 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.067 -5.804 0.150 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.242 -4.947 -1.530 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.124 -5.861 -0.538 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.503 -7.910 -0.912 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.569 -6.984 -1.950 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.034 -5.641 -3.658 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -2.894 -6.714 -4.477 1.00 0.00 H new ATOM 341 N GLU A 24 -3.624 -5.833 2.326 1.00 0.00 N ATOM 342 CA GLU A 24 -3.082 -6.542 3.478 1.00 0.00 C ATOM 343 C GLU A 24 -3.946 -6.314 4.714 1.00 0.00 C ATOM 344 O GLU A 24 -3.596 -6.733 5.818 1.00 0.00 O ATOM 345 CB GLU A 24 -1.646 -6.088 3.755 1.00 0.00 C ATOM 346 CG GLU A 24 -0.672 -6.435 2.642 1.00 0.00 C ATOM 347 CD GLU A 24 0.475 -5.448 2.543 1.00 0.00 C ATOM 348 OE1 GLU A 24 1.166 -5.236 3.560 1.00 0.00 O ATOM 349 OE2 GLU A 24 0.681 -4.889 1.445 1.00 0.00 O ATOM 0 H GLU A 24 -3.228 -4.905 2.176 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.081 -7.608 3.249 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.639 -5.009 3.909 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.302 -6.545 4.683 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.273 -7.435 2.812 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.206 -6.462 1.692 1.00 0.00 H new ATOM 356 N LYS A 25 -5.078 -5.646 4.521 1.00 0.00 N ATOM 357 CA LYS A 25 -5.996 -5.361 5.619 1.00 0.00 C ATOM 358 C LYS A 25 -7.368 -5.972 5.353 1.00 0.00 C ATOM 359 O LYS A 25 -8.198 -6.074 6.257 1.00 0.00 O ATOM 360 CB LYS A 25 -6.129 -3.850 5.820 1.00 0.00 C ATOM 361 CG LYS A 25 -4.904 -3.210 6.452 1.00 0.00 C ATOM 362 CD LYS A 25 -4.931 -3.330 7.966 1.00 0.00 C ATOM 363 CE LYS A 25 -3.993 -2.328 8.621 1.00 0.00 C ATOM 364 NZ LYS A 25 -4.667 -1.027 8.884 1.00 0.00 N ATOM 0 H LYS A 25 -5.382 -5.291 3.614 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.589 -5.808 6.526 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.318 -3.379 4.855 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.997 -3.650 6.448 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.003 -3.686 6.064 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.856 -2.158 6.170 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.947 -3.169 8.327 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.646 -4.341 8.257 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.619 -2.740 9.559 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.128 -2.165 7.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.220 -0.564 9.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.579 -0.415 8.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.673 -1.192 9.087 1.00 0.00 H new ATOM 378 N ILE A 26 -7.600 -6.376 4.108 1.00 0.00 N ATOM 379 CA ILE A 26 -8.870 -6.980 3.725 1.00 0.00 C ATOM 380 C ILE A 26 -9.255 -8.105 4.680 1.00 0.00 C ATOM 381 O ILE A 26 -10.308 -8.080 5.317 1.00 0.00 O ATOM 382 CB ILE A 26 -8.821 -7.534 2.289 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.270 -6.464 1.291 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.691 -8.776 2.171 1.00 0.00 C ATOM 385 CD1 ILE A 26 -8.949 -6.808 -0.147 1.00 0.00 C ATOM 0 H ILE A 26 -6.925 -6.296 3.348 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.621 -6.192 3.775 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.793 -7.812 2.057 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.345 -6.315 1.389 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.792 -5.518 1.545 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.646 -9.156 1.150 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.329 -9.540 2.859 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.722 -8.523 2.419 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.295 -6.006 -0.799 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.872 -6.928 -0.261 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.449 -7.738 -0.419 1.00 0.00 H new ATOM 397 N PRO A 27 -8.380 -9.116 4.785 1.00 0.00 N ATOM 398 CA PRO A 27 -8.605 -10.270 5.661 1.00 0.00 C ATOM 399 C PRO A 27 -8.506 -9.903 7.139 1.00 0.00 C ATOM 400 O PRO A 27 -9.044 -10.600 7.997 1.00 0.00 O ATOM 401 CB PRO A 27 -7.480 -11.233 5.274 1.00 0.00 C ATOM 402 CG PRO A 27 -6.404 -10.361 4.727 1.00 0.00 C ATOM 403 CD PRO A 27 -7.104 -9.212 4.056 1.00 0.00 C ATOM 0 HA PRO A 27 -9.604 -10.688 5.537 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.130 -11.799 6.137 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.817 -11.958 4.533 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.747 -10.007 5.521 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.782 -10.907 4.018 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.527 -8.290 4.133 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.261 -9.402 2.994 1.00 0.00 H new ATOM 411 N GLU A 28 -7.817 -8.803 7.425 1.00 0.00 N ATOM 412 CA GLU A 28 -7.648 -8.346 8.800 1.00 0.00 C ATOM 413 C GLU A 28 -8.956 -7.782 9.349 1.00 0.00 C ATOM 414 O GLU A 28 -9.271 -7.949 10.527 1.00 0.00 O ATOM 415 CB GLU A 28 -6.550 -7.283 8.876 1.00 0.00 C ATOM 416 CG GLU A 28 -6.366 -6.696 10.266 1.00 0.00 C ATOM 417 CD GLU A 28 -5.988 -7.742 11.296 1.00 0.00 C ATOM 418 OE1 GLU A 28 -4.962 -8.426 11.097 1.00 0.00 O ATOM 419 OE2 GLU A 28 -6.717 -7.878 12.300 1.00 0.00 O ATOM 0 H GLU A 28 -7.368 -8.213 6.725 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.357 -9.202 9.408 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.608 -7.722 8.549 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.786 -6.479 8.179 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.593 -5.928 10.233 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.289 -6.205 10.574 1.00 0.00 H new ATOM 426 N LEU A 29 -9.712 -7.111 8.487 1.00 0.00 N ATOM 427 CA LEU A 29 -10.986 -6.521 8.884 1.00 0.00 C ATOM 428 C LEU A 29 -12.083 -7.579 8.939 1.00 0.00 C ATOM 429 O LEU A 29 -12.936 -7.559 9.826 1.00 0.00 O ATOM 430 CB LEU A 29 -11.381 -5.410 7.910 1.00 0.00 C ATOM 431 CG LEU A 29 -10.496 -4.162 7.920 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.857 -3.243 6.764 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.623 -3.429 9.248 1.00 0.00 C ATOM 0 H LEU A 29 -9.465 -6.962 7.509 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.867 -6.097 9.881 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.382 -5.822 6.901 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.404 -5.107 8.131 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.459 -4.474 7.798 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.217 -2.361 6.787 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.713 -3.771 5.821 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.900 -2.938 6.854 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.987 -2.544 9.237 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.660 -3.129 9.400 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.314 -4.089 10.059 1.00 0.00 H new ATOM 445 N ARG A 30 -12.054 -8.504 7.985 1.00 0.00 N ATOM 446 CA ARG A 30 -13.045 -9.571 7.924 1.00 0.00 C ATOM 447 C ARG A 30 -13.202 -10.245 9.285 1.00 0.00 C ATOM 448 O ARG A 30 -14.318 -10.481 9.746 1.00 0.00 O ATOM 449 CB ARG A 30 -12.647 -10.608 6.872 1.00 0.00 C ATOM 450 CG ARG A 30 -12.925 -10.166 5.446 1.00 0.00 C ATOM 451 CD ARG A 30 -12.788 -11.322 4.467 1.00 0.00 C ATOM 452 NE ARG A 30 -14.037 -12.065 4.321 1.00 0.00 N ATOM 453 CZ ARG A 30 -14.161 -13.153 3.569 1.00 0.00 C ATOM 454 NH1 ARG A 30 -13.117 -13.622 2.899 1.00 0.00 N ATOM 455 NH2 ARG A 30 -15.330 -13.775 3.486 1.00 0.00 N ATOM 0 H ARG A 30 -11.354 -8.536 7.243 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.001 -9.129 7.644 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.584 -10.828 6.975 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.185 -11.536 7.067 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.931 -9.751 5.382 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.234 -9.370 5.169 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.478 -10.939 3.495 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.003 -11.996 4.809 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.859 -11.730 4.824 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.216 -13.147 2.960 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.215 -14.458 2.322 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -16.135 -13.418 4.000 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -15.423 -14.610 2.908 1.00 0.00 H new ATOM 469 N ARG A 31 -12.076 -10.552 9.920 1.00 0.00 N ATOM 470 CA ARG A 31 -12.088 -11.200 11.225 1.00 0.00 C ATOM 471 C ARG A 31 -12.777 -10.319 12.264 1.00 0.00 C ATOM 472 O ARG A 31 -13.517 -10.810 13.117 1.00 0.00 O ATOM 473 CB ARG A 31 -10.661 -11.515 11.676 1.00 0.00 C ATOM 474 CG ARG A 31 -9.906 -12.423 10.717 1.00 0.00 C ATOM 475 CD ARG A 31 -10.203 -13.889 10.989 1.00 0.00 C ATOM 476 NE ARG A 31 -9.176 -14.768 10.434 1.00 0.00 N ATOM 477 CZ ARG A 31 -9.301 -16.087 10.357 1.00 0.00 C ATOM 478 NH1 ARG A 31 -10.403 -16.679 10.796 1.00 0.00 N ATOM 479 NH2 ARG A 31 -8.323 -16.818 9.839 1.00 0.00 N ATOM 0 H ARG A 31 -11.144 -10.362 9.552 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.647 -12.131 11.134 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.110 -10.581 11.789 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.695 -11.986 12.658 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.181 -12.179 9.691 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.835 -12.244 10.811 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.276 -14.051 12.064 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.172 -14.148 10.561 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.316 -14.344 10.087 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.158 -16.121 11.194 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.496 -17.693 10.735 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.474 -16.366 9.499 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.420 -17.832 9.780 1.00 0.00 H new ATOM 493 N ARG A 32 -12.528 -9.016 12.185 1.00 0.00 N ATOM 494 CA ARG A 32 -13.123 -8.066 13.118 1.00 0.00 C ATOM 495 C ARG A 32 -14.646 -8.127 13.058 1.00 0.00 C ATOM 496 O ARG A 32 -15.320 -8.074 14.085 1.00 0.00 O ATOM 497 CB ARG A 32 -12.645 -6.646 12.808 1.00 0.00 C ATOM 498 CG ARG A 32 -11.291 -6.313 13.414 1.00 0.00 C ATOM 499 CD ARG A 32 -11.172 -4.830 13.729 1.00 0.00 C ATOM 500 NE ARG A 32 -12.083 -4.422 14.794 1.00 0.00 N ATOM 501 CZ ARG A 32 -11.947 -4.796 16.062 1.00 0.00 C ATOM 502 NH1 ARG A 32 -10.942 -5.582 16.420 1.00 0.00 N ATOM 503 NH2 ARG A 32 -12.818 -4.383 16.974 1.00 0.00 N ATOM 0 H ARG A 32 -11.918 -8.594 11.485 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.805 -8.336 14.125 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.591 -6.518 11.727 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.384 -5.934 13.177 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -11.147 -6.893 14.326 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.500 -6.604 12.723 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.147 -4.603 14.022 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.382 -4.250 12.830 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.867 -3.816 14.552 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.271 -5.901 15.722 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.840 -5.868 17.394 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.593 -3.778 16.702 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.713 -4.671 17.947 1.00 0.00 H new ATOM 517 N GLY A 33 -15.182 -8.236 11.845 1.00 0.00 N ATOM 518 CA GLY A 33 -16.621 -8.300 11.674 1.00 0.00 C ATOM 519 C GLY A 33 -17.154 -7.169 10.818 1.00 0.00 C ATOM 520 O GLY A 33 -18.128 -6.509 11.184 1.00 0.00 O ATOM 0 H GLY A 33 -14.645 -8.281 10.979 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.887 -9.253 11.218 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -17.102 -8.269 12.652 1.00 0.00 H new ATOM 524 N LEU A 34 -16.514 -6.942 9.676 1.00 0.00 N ATOM 525 CA LEU A 34 -16.930 -5.880 8.765 1.00 0.00 C ATOM 526 C LEU A 34 -17.093 -6.414 7.346 1.00 0.00 C ATOM 527 O LEU A 34 -16.345 -7.278 6.890 1.00 0.00 O ATOM 528 CB LEU A 34 -15.908 -4.741 8.779 1.00 0.00 C ATOM 529 CG LEU A 34 -15.756 -3.991 10.104 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.473 -3.174 10.110 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.962 -3.098 10.351 1.00 0.00 C ATOM 0 H LEU A 34 -15.706 -7.478 9.359 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.894 -5.500 9.104 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.936 -5.149 8.502 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -16.184 -4.022 8.007 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.700 -4.722 10.911 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.381 -2.647 11.060 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.618 -3.838 9.979 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.499 -2.451 9.295 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.837 -2.572 11.298 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -17.050 -2.373 9.542 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.864 -3.708 10.391 1.00 0.00 H new ATOM 543 N PRO A 35 -18.097 -5.885 6.628 1.00 0.00 N ATOM 544 CA PRO A 35 -18.381 -6.292 5.249 1.00 0.00 C ATOM 545 C PRO A 35 -17.306 -5.825 4.273 1.00 0.00 C ATOM 546 O PRO A 35 -17.456 -4.796 3.614 1.00 0.00 O ATOM 547 CB PRO A 35 -19.715 -5.604 4.944 1.00 0.00 C ATOM 548 CG PRO A 35 -19.751 -4.428 5.858 1.00 0.00 C ATOM 549 CD PRO A 35 -19.028 -4.851 7.107 1.00 0.00 C ATOM 0 HA PRO A 35 -18.410 -7.376 5.142 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -19.772 -5.296 3.900 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.556 -6.273 5.126 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.268 -3.564 5.401 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.778 -4.138 6.081 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.499 -4.016 7.568 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.716 -5.245 7.856 1.00 0.00 H new ATOM 557 N VAL A 36 -16.222 -6.589 4.185 1.00 0.00 N ATOM 558 CA VAL A 36 -15.121 -6.254 3.288 1.00 0.00 C ATOM 559 C VAL A 36 -14.764 -7.434 2.393 1.00 0.00 C ATOM 560 O VAL A 36 -13.954 -8.284 2.761 1.00 0.00 O ATOM 561 CB VAL A 36 -13.869 -5.822 4.074 1.00 0.00 C ATOM 562 CG1 VAL A 36 -13.987 -4.371 4.514 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.651 -6.735 5.272 1.00 0.00 C ATOM 0 H VAL A 36 -16.082 -7.444 4.723 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.458 -5.422 2.670 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.003 -5.907 3.418 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.093 -4.085 5.068 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.091 -3.732 3.637 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.862 -4.255 5.153 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -12.762 -6.415 5.816 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.518 -6.684 5.931 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.517 -7.761 4.928 1.00 0.00 H new ATOM 573 N ALA A 37 -15.374 -7.480 1.212 1.00 0.00 N ATOM 574 CA ALA A 37 -15.119 -8.555 0.261 1.00 0.00 C ATOM 575 C ALA A 37 -13.888 -8.255 -0.588 1.00 0.00 C ATOM 576 O ALA A 37 -13.119 -9.156 -0.924 1.00 0.00 O ATOM 577 CB ALA A 37 -16.334 -8.774 -0.626 1.00 0.00 C ATOM 0 H ALA A 37 -16.048 -6.785 0.892 1.00 0.00 H new ATOM 0 HA ALA A 37 -14.926 -9.468 0.825 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.129 -9.580 -1.331 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.192 -9.041 -0.009 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -16.553 -7.858 -1.175 1.00 0.00 H new ATOM 583 N ARG A 38 -13.708 -6.984 -0.934 1.00 0.00 N ATOM 584 CA ARG A 38 -12.572 -6.568 -1.747 1.00 0.00 C ATOM 585 C ARG A 38 -11.958 -5.280 -1.203 1.00 0.00 C ATOM 586 O ARG A 38 -12.393 -4.758 -0.176 1.00 0.00 O ATOM 587 CB ARG A 38 -13.004 -6.365 -3.200 1.00 0.00 C ATOM 588 CG ARG A 38 -13.986 -5.220 -3.390 1.00 0.00 C ATOM 589 CD ARG A 38 -14.691 -5.309 -4.734 1.00 0.00 C ATOM 590 NE ARG A 38 -13.820 -4.914 -5.837 1.00 0.00 N ATOM 591 CZ ARG A 38 -14.168 -4.999 -7.116 1.00 0.00 C ATOM 592 NH1 ARG A 38 -15.364 -5.460 -7.450 1.00 0.00 N ATOM 593 NH2 ARG A 38 -13.319 -4.620 -8.062 1.00 0.00 N ATOM 0 H ARG A 38 -14.334 -6.225 -0.664 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.820 -7.356 -1.706 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.120 -6.179 -3.810 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.457 -7.286 -3.567 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -14.725 -5.236 -2.589 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.457 -4.270 -3.317 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -15.038 -6.330 -4.894 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -15.574 -4.670 -4.723 1.00 0.00 H new ATOM 0 HE ARG A 38 -12.893 -4.553 -5.613 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -16.019 -5.750 -6.724 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -15.630 -5.525 -8.433 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -12.398 -4.263 -7.808 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -13.587 -4.686 -9.044 1.00 0.00 H new ATOM 607 N VAL A 39 -10.945 -4.773 -1.899 1.00 0.00 N ATOM 608 CA VAL A 39 -10.272 -3.548 -1.487 1.00 0.00 C ATOM 609 C VAL A 39 -11.237 -2.367 -1.481 1.00 0.00 C ATOM 610 O VAL A 39 -11.329 -1.632 -0.498 1.00 0.00 O ATOM 611 CB VAL A 39 -9.084 -3.222 -2.411 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.657 -1.772 -2.242 1.00 0.00 C ATOM 613 CG2 VAL A 39 -7.922 -4.164 -2.134 1.00 0.00 C ATOM 0 H VAL A 39 -10.573 -5.192 -2.751 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.900 -3.715 -0.476 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.400 -3.364 -3.445 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.816 -1.561 -2.903 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.490 -1.116 -2.493 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.358 -1.599 -1.208 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.090 -3.920 -2.795 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.605 -4.055 -1.097 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.237 -5.192 -2.311 1.00 0.00 H new ATOM 623 N ALA A 40 -11.952 -2.190 -2.587 1.00 0.00 N ATOM 624 CA ALA A 40 -12.912 -1.099 -2.710 1.00 0.00 C ATOM 625 C ALA A 40 -13.801 -1.009 -1.474 1.00 0.00 C ATOM 626 O ALA A 40 -14.366 0.044 -1.180 1.00 0.00 O ATOM 627 CB ALA A 40 -13.758 -1.279 -3.960 1.00 0.00 C ATOM 0 H ALA A 40 -11.885 -2.788 -3.411 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.356 -0.165 -2.794 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.470 -0.457 -4.039 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.113 -1.285 -4.838 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.299 -2.223 -3.900 1.00 0.00 H new ATOM 633 N ASP A 41 -13.921 -2.120 -0.756 1.00 0.00 N ATOM 634 CA ASP A 41 -14.743 -2.167 0.448 1.00 0.00 C ATOM 635 C ASP A 41 -13.937 -1.745 1.672 1.00 0.00 C ATOM 636 O ASP A 41 -14.451 -1.070 2.564 1.00 0.00 O ATOM 637 CB ASP A 41 -15.305 -3.574 0.653 1.00 0.00 C ATOM 638 CG ASP A 41 -16.471 -3.872 -0.270 1.00 0.00 C ATOM 639 OD1 ASP A 41 -17.507 -3.182 -0.161 1.00 0.00 O ATOM 640 OD2 ASP A 41 -16.347 -4.794 -1.102 1.00 0.00 O ATOM 0 H ASP A 41 -13.460 -3.000 -0.986 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.570 -1.469 0.321 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.515 -4.306 0.484 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.627 -3.686 1.688 1.00 0.00 H new ATOM 645 N ALA A 42 -12.670 -2.148 1.709 1.00 0.00 N ATOM 646 CA ALA A 42 -11.794 -1.811 2.822 1.00 0.00 C ATOM 647 C ALA A 42 -11.119 -0.460 2.601 1.00 0.00 C ATOM 648 O ALA A 42 -10.275 -0.041 3.394 1.00 0.00 O ATOM 649 CB ALA A 42 -10.749 -2.899 3.020 1.00 0.00 C ATOM 0 H ALA A 42 -12.229 -2.708 0.980 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.404 -1.740 3.723 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.101 -2.634 3.855 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.245 -3.846 3.232 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.151 -2.998 2.114 1.00 0.00 H new ATOM 655 N ILE A 43 -11.495 0.213 1.520 1.00 0.00 N ATOM 656 CA ILE A 43 -10.926 1.515 1.195 1.00 0.00 C ATOM 657 C ILE A 43 -11.210 2.529 2.298 1.00 0.00 C ATOM 658 O ILE A 43 -10.301 3.117 2.885 1.00 0.00 O ATOM 659 CB ILE A 43 -11.478 2.054 -0.138 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.598 1.597 -1.302 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.568 3.572 -0.099 1.00 0.00 C ATOM 662 CD1 ILE A 43 -11.031 2.149 -2.642 1.00 0.00 C ATOM 0 H ILE A 43 -12.191 -0.121 0.854 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.849 1.375 1.102 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.481 1.654 -0.287 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.569 1.900 -1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.607 0.508 -1.347 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -11.960 3.938 -1.048 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.233 3.876 0.709 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.576 3.991 0.070 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.361 1.783 -3.420 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -12.049 1.825 -2.857 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.995 3.238 -2.616 1.00 0.00 H new ATOM 674 N PRO A 44 -12.502 2.740 2.590 1.00 0.00 N ATOM 675 CA PRO A 44 -12.936 3.681 3.625 1.00 0.00 C ATOM 676 C PRO A 44 -12.597 3.195 5.030 1.00 0.00 C ATOM 677 O PRO A 44 -12.052 3.943 5.843 1.00 0.00 O ATOM 678 CB PRO A 44 -14.454 3.744 3.434 1.00 0.00 C ATOM 679 CG PRO A 44 -14.809 2.445 2.798 1.00 0.00 C ATOM 680 CD PRO A 44 -13.639 2.074 1.931 1.00 0.00 C ATOM 0 HA PRO A 44 -12.440 4.647 3.531 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.968 3.872 4.387 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.739 4.585 2.802 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.994 1.680 3.552 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.720 2.537 2.206 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.500 0.994 1.884 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.771 2.423 0.907 1.00 0.00 H new ATOM 688 N TYR A 45 -12.923 1.938 5.311 1.00 0.00 N ATOM 689 CA TYR A 45 -12.654 1.352 6.619 1.00 0.00 C ATOM 690 C TYR A 45 -11.178 1.484 6.982 1.00 0.00 C ATOM 691 O TYR A 45 -10.797 1.329 8.143 1.00 0.00 O ATOM 692 CB TYR A 45 -13.065 -0.122 6.635 1.00 0.00 C ATOM 693 CG TYR A 45 -14.524 -0.348 6.311 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.523 0.310 7.018 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.904 -1.217 5.296 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.857 0.106 6.725 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.236 -1.427 4.996 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.208 -0.763 5.714 1.00 0.00 C ATOM 699 OH TYR A 45 -18.537 -0.968 5.419 1.00 0.00 O ATOM 0 H TYR A 45 -13.374 1.305 4.650 1.00 0.00 H new ATOM 0 HA TYR A 45 -13.242 1.894 7.360 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.453 -0.669 5.917 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.851 -0.539 7.619 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -15.252 0.992 7.810 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.145 -1.738 4.731 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.621 0.624 7.285 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.514 -2.107 4.204 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.613 -1.608 4.681 1.00 0.00 H new ATOM 709 N CYS A 46 -10.353 1.774 5.982 1.00 0.00 N ATOM 710 CA CYS A 46 -8.919 1.928 6.194 1.00 0.00 C ATOM 711 C CYS A 46 -8.416 3.233 5.585 1.00 0.00 C ATOM 712 O CYS A 46 -7.277 3.316 5.126 1.00 0.00 O ATOM 713 CB CYS A 46 -8.162 0.744 5.591 1.00 0.00 C ATOM 714 SG CYS A 46 -8.386 -0.809 6.488 1.00 0.00 S ATOM 0 H CYS A 46 -10.653 1.907 5.016 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.737 1.956 7.268 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.487 0.606 4.560 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -7.099 0.984 5.561 1.00 0.00 H new ATOM 0 HG CYS A 46 -9.271 -0.644 7.426 1.00 0.00 H new ATOM 720 N SER A 47 -9.274 4.248 5.583 1.00 0.00 N ATOM 721 CA SER A 47 -8.918 5.547 5.024 1.00 0.00 C ATOM 722 C SER A 47 -8.156 6.387 6.044 1.00 0.00 C ATOM 723 O SER A 47 -7.131 6.989 5.727 1.00 0.00 O ATOM 724 CB SER A 47 -10.176 6.293 4.571 1.00 0.00 C ATOM 725 OG SER A 47 -11.119 6.388 5.623 1.00 0.00 O ATOM 0 H SER A 47 -10.220 4.196 5.962 1.00 0.00 H new ATOM 0 HA SER A 47 -8.272 5.379 4.162 1.00 0.00 H new ATOM 0 HB2 SER A 47 -9.907 7.292 4.229 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.624 5.775 3.723 1.00 0.00 H new ATOM 0 HG SER A 47 -11.711 5.608 5.603 1.00 0.00 H new ATOM 731 N SER A 48 -8.666 6.423 7.271 1.00 0.00 N ATOM 732 CA SER A 48 -8.037 7.191 8.339 1.00 0.00 C ATOM 733 C SER A 48 -6.755 6.514 8.812 1.00 0.00 C ATOM 734 O SER A 48 -5.787 7.180 9.182 1.00 0.00 O ATOM 735 CB SER A 48 -9.003 7.358 9.513 1.00 0.00 C ATOM 736 OG SER A 48 -9.102 6.161 10.266 1.00 0.00 O ATOM 0 H SER A 48 -9.514 5.929 7.550 1.00 0.00 H new ATOM 0 HA SER A 48 -7.783 8.175 7.945 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.662 8.169 10.156 1.00 0.00 H new ATOM 0 HB3 SER A 48 -9.988 7.640 9.140 1.00 0.00 H new ATOM 0 HG SER A 48 -9.724 6.294 11.012 1.00 0.00 H new ATOM 742 N ASP A 49 -6.755 5.186 8.799 1.00 0.00 N ATOM 743 CA ASP A 49 -5.592 4.417 9.225 1.00 0.00 C ATOM 744 C ASP A 49 -4.388 4.713 8.337 1.00 0.00 C ATOM 745 O ASP A 49 -3.254 4.778 8.812 1.00 0.00 O ATOM 746 CB ASP A 49 -5.905 2.920 9.199 1.00 0.00 C ATOM 747 CG ASP A 49 -5.097 2.140 10.218 1.00 0.00 C ATOM 748 OD1 ASP A 49 -3.888 1.934 9.983 1.00 0.00 O ATOM 749 OD2 ASP A 49 -5.673 1.738 11.249 1.00 0.00 O ATOM 0 H ASP A 49 -7.548 4.619 8.498 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.348 4.711 10.246 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.967 2.771 9.391 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.703 2.527 8.202 1.00 0.00 H new ATOM 754 N TRP A 50 -4.642 4.890 7.045 1.00 0.00 N ATOM 755 CA TRP A 50 -3.579 5.178 6.089 1.00 0.00 C ATOM 756 C TRP A 50 -2.951 6.539 6.367 1.00 0.00 C ATOM 757 O TRP A 50 -1.737 6.706 6.263 1.00 0.00 O ATOM 758 CB TRP A 50 -4.125 5.135 4.660 1.00 0.00 C ATOM 759 CG TRP A 50 -3.146 5.625 3.636 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.120 6.859 3.052 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.053 4.891 3.075 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.077 6.937 2.161 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.407 5.742 2.158 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.556 3.598 3.259 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.291 5.339 1.428 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.450 3.200 2.533 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.173 4.069 1.627 1.00 0.00 C ATOM 0 H TRP A 50 -5.575 4.839 6.636 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.808 4.415 6.199 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.411 4.111 4.418 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.030 5.740 4.606 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -3.817 7.657 3.260 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -1.840 7.751 1.594 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -2.028 2.922 3.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 0.191 6.007 0.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.059 2.202 2.666 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.037 3.728 1.075 1.00 0.00 H new ATOM 778 N ALA A 51 -3.788 7.511 6.719 1.00 0.00 N ATOM 779 CA ALA A 51 -3.313 8.857 7.014 1.00 0.00 C ATOM 780 C ALA A 51 -2.409 8.865 8.242 1.00 0.00 C ATOM 781 O ALA A 51 -1.696 9.837 8.495 1.00 0.00 O ATOM 782 CB ALA A 51 -4.491 9.798 7.219 1.00 0.00 C ATOM 0 H ALA A 51 -4.797 7.391 6.806 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.727 9.203 6.162 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.122 10.800 7.439 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.097 9.825 6.313 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.099 9.444 8.052 1.00 0.00 H new ATOM 788 N LEU A 52 -2.441 7.774 9.001 1.00 0.00 N ATOM 789 CA LEU A 52 -1.623 7.655 10.204 1.00 0.00 C ATOM 790 C LEU A 52 -0.237 7.114 9.868 1.00 0.00 C ATOM 791 O LEU A 52 0.723 7.335 10.609 1.00 0.00 O ATOM 792 CB LEU A 52 -2.309 6.741 11.221 1.00 0.00 C ATOM 793 CG LEU A 52 -3.624 7.254 11.806 1.00 0.00 C ATOM 794 CD1 LEU A 52 -4.322 6.157 12.596 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.377 8.471 12.687 1.00 0.00 C ATOM 0 H LEU A 52 -3.024 6.960 8.805 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.509 8.649 10.637 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.497 5.779 10.745 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.616 6.560 12.042 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.274 7.551 10.983 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.256 6.541 13.005 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.533 5.313 11.939 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.677 5.829 13.411 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.324 8.823 13.095 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.709 8.199 13.504 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.921 9.263 12.093 1.00 0.00 H new ATOM 807 N LEU A 53 -0.139 6.408 8.748 1.00 0.00 N ATOM 808 CA LEU A 53 1.131 5.838 8.312 1.00 0.00 C ATOM 809 C LEU A 53 2.212 6.910 8.231 1.00 0.00 C ATOM 810 O LEU A 53 1.912 8.102 8.152 1.00 0.00 O ATOM 811 CB LEU A 53 0.968 5.159 6.951 1.00 0.00 C ATOM 812 CG LEU A 53 0.519 3.697 6.980 1.00 0.00 C ATOM 813 CD1 LEU A 53 -0.299 3.365 5.742 1.00 0.00 C ATOM 814 CD2 LEU A 53 1.723 2.772 7.090 1.00 0.00 C ATOM 0 H LEU A 53 -0.923 6.216 8.125 1.00 0.00 H new ATOM 0 HA LEU A 53 1.438 5.095 9.048 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.245 5.729 6.367 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.920 5.216 6.423 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.111 3.547 7.857 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.610 2.321 5.780 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -1.181 4.005 5.706 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.306 3.531 4.851 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.385 1.736 7.109 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.378 2.924 6.232 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.269 2.993 8.007 1.00 0.00 H new ATOM 826 N ARG A 54 3.469 6.481 8.251 1.00 0.00 N ATOM 827 CA ARG A 54 4.593 7.405 8.179 1.00 0.00 C ATOM 828 C ARG A 54 5.141 7.486 6.756 1.00 0.00 C ATOM 829 O ARG A 54 5.075 6.517 6.001 1.00 0.00 O ATOM 830 CB ARG A 54 5.702 6.969 9.139 1.00 0.00 C ATOM 831 CG ARG A 54 5.186 6.475 10.480 1.00 0.00 C ATOM 832 CD ARG A 54 5.071 7.611 11.485 1.00 0.00 C ATOM 833 NE ARG A 54 4.011 7.373 12.461 1.00 0.00 N ATOM 834 CZ ARG A 54 3.446 8.334 13.182 1.00 0.00 C ATOM 835 NH1 ARG A 54 3.836 9.593 13.036 1.00 0.00 N ATOM 836 NH2 ARG A 54 2.487 8.038 14.050 1.00 0.00 N ATOM 0 H ARG A 54 3.735 5.498 8.317 1.00 0.00 H new ATOM 0 HA ARG A 54 4.237 8.393 8.470 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.287 6.177 8.670 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.377 7.808 9.306 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.211 6.006 10.346 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.857 5.709 10.870 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.021 7.733 12.005 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.875 8.544 10.957 1.00 0.00 H new ATOM 0 HE ARG A 54 3.687 6.415 12.596 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.572 9.825 12.369 1.00 0.00 H new ATOM 0 HH12 ARG A 54 3.400 10.330 13.591 1.00 0.00 H new ATOM 0 HH21 ARG A 54 2.183 7.071 14.164 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.054 8.777 14.603 1.00 0.00 H new ATOM 850 N GLU A 55 5.679 8.648 6.401 1.00 0.00 N ATOM 851 CA GLU A 55 6.236 8.855 5.068 1.00 0.00 C ATOM 852 C GLU A 55 7.049 7.643 4.625 1.00 0.00 C ATOM 853 O GLU A 55 6.901 7.161 3.501 1.00 0.00 O ATOM 854 CB GLU A 55 7.114 10.107 5.047 1.00 0.00 C ATOM 855 CG GLU A 55 7.216 10.756 3.676 1.00 0.00 C ATOM 856 CD GLU A 55 8.223 10.064 2.778 1.00 0.00 C ATOM 857 OE1 GLU A 55 9.267 9.612 3.293 1.00 0.00 O ATOM 858 OE2 GLU A 55 7.966 9.975 1.559 1.00 0.00 O ATOM 0 H GLU A 55 5.741 9.460 7.016 1.00 0.00 H new ATOM 0 HA GLU A 55 5.408 8.990 4.372 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.714 10.833 5.755 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.115 9.845 5.391 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.237 10.741 3.197 1.00 0.00 H new ATOM 0 HG3 GLU A 55 7.498 11.802 3.793 1.00 0.00 H new ATOM 865 N GLU A 56 7.908 7.155 5.515 1.00 0.00 N ATOM 866 CA GLU A 56 8.747 6.001 5.214 1.00 0.00 C ATOM 867 C GLU A 56 7.898 4.815 4.763 1.00 0.00 C ATOM 868 O GLU A 56 8.204 4.164 3.765 1.00 0.00 O ATOM 869 CB GLU A 56 9.575 5.610 6.440 1.00 0.00 C ATOM 870 CG GLU A 56 8.752 5.457 7.707 1.00 0.00 C ATOM 871 CD GLU A 56 9.607 5.421 8.958 1.00 0.00 C ATOM 872 OE1 GLU A 56 10.422 6.349 9.146 1.00 0.00 O ATOM 873 OE2 GLU A 56 9.463 4.464 9.749 1.00 0.00 O ATOM 0 H GLU A 56 8.041 7.541 6.450 1.00 0.00 H new ATOM 0 HA GLU A 56 9.420 6.276 4.402 1.00 0.00 H new ATOM 0 HB2 GLU A 56 10.090 4.671 6.236 1.00 0.00 H new ATOM 0 HB3 GLU A 56 10.343 6.365 6.605 1.00 0.00 H new ATOM 0 HG2 GLU A 56 8.045 6.284 7.778 1.00 0.00 H new ATOM 0 HG3 GLU A 56 8.165 4.540 7.646 1.00 0.00 H new ATOM 880 N GLU A 57 6.829 4.542 5.505 1.00 0.00 N ATOM 881 CA GLU A 57 5.938 3.435 5.182 1.00 0.00 C ATOM 882 C GLU A 57 5.314 3.623 3.803 1.00 0.00 C ATOM 883 O GLU A 57 5.400 2.745 2.945 1.00 0.00 O ATOM 884 CB GLU A 57 4.837 3.312 6.238 1.00 0.00 C ATOM 885 CG GLU A 57 5.356 3.357 7.666 1.00 0.00 C ATOM 886 CD GLU A 57 6.331 2.235 7.968 1.00 0.00 C ATOM 887 OE1 GLU A 57 7.526 2.380 7.636 1.00 0.00 O ATOM 888 OE2 GLU A 57 5.898 1.212 8.538 1.00 0.00 O ATOM 0 H GLU A 57 6.560 5.072 6.334 1.00 0.00 H new ATOM 0 HA GLU A 57 6.528 2.519 5.173 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.117 4.118 6.096 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.301 2.376 6.084 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.845 4.315 7.841 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.515 3.298 8.356 1.00 0.00 H new ATOM 895 N LYS A 58 4.687 4.776 3.596 1.00 0.00 N ATOM 896 CA LYS A 58 4.048 5.083 2.322 1.00 0.00 C ATOM 897 C LYS A 58 5.006 4.838 1.160 1.00 0.00 C ATOM 898 O LYS A 58 4.643 4.212 0.165 1.00 0.00 O ATOM 899 CB LYS A 58 3.569 6.536 2.303 1.00 0.00 C ATOM 900 CG LYS A 58 2.554 6.855 3.387 1.00 0.00 C ATOM 901 CD LYS A 58 1.771 8.117 3.064 1.00 0.00 C ATOM 902 CE LYS A 58 0.465 8.177 3.842 1.00 0.00 C ATOM 903 NZ LYS A 58 -0.196 9.505 3.712 1.00 0.00 N ATOM 0 H LYS A 58 4.608 5.514 4.295 1.00 0.00 H new ATOM 0 HA LYS A 58 3.188 4.423 2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.430 7.195 2.417 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.129 6.752 1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.866 6.017 3.500 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.066 6.978 4.341 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.376 8.992 3.299 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.561 8.153 1.995 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.208 7.399 3.482 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.659 7.969 4.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.082 9.506 4.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.436 10.245 4.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.404 9.693 2.710 1.00 0.00 H new ATOM 917 N GLU A 59 6.233 5.334 1.295 1.00 0.00 N ATOM 918 CA GLU A 59 7.242 5.168 0.257 1.00 0.00 C ATOM 919 C GLU A 59 7.517 3.690 -0.003 1.00 0.00 C ATOM 920 O GLU A 59 7.534 3.242 -1.150 1.00 0.00 O ATOM 921 CB GLU A 59 8.538 5.876 0.658 1.00 0.00 C ATOM 922 CG GLU A 59 9.468 6.152 -0.512 1.00 0.00 C ATOM 923 CD GLU A 59 10.416 5.001 -0.788 1.00 0.00 C ATOM 924 OE1 GLU A 59 10.949 4.426 0.184 1.00 0.00 O ATOM 925 OE2 GLU A 59 10.624 4.676 -1.976 1.00 0.00 O ATOM 0 H GLU A 59 6.551 5.854 2.113 1.00 0.00 H new ATOM 0 HA GLU A 59 6.860 5.616 -0.661 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.291 6.819 1.145 1.00 0.00 H new ATOM 0 HB3 GLU A 59 9.063 5.266 1.393 1.00 0.00 H new ATOM 0 HG2 GLU A 59 8.874 6.351 -1.404 1.00 0.00 H new ATOM 0 HG3 GLU A 59 10.046 7.053 -0.307 1.00 0.00 H new ATOM 932 N LYS A 60 7.732 2.937 1.070 1.00 0.00 N ATOM 933 CA LYS A 60 8.006 1.509 0.960 1.00 0.00 C ATOM 934 C LYS A 60 6.929 0.810 0.136 1.00 0.00 C ATOM 935 O LYS A 60 7.229 0.120 -0.839 1.00 0.00 O ATOM 936 CB LYS A 60 8.089 0.875 2.351 1.00 0.00 C ATOM 937 CG LYS A 60 7.959 -0.637 2.340 1.00 0.00 C ATOM 938 CD LYS A 60 7.833 -1.198 3.746 1.00 0.00 C ATOM 939 CE LYS A 60 8.032 -2.705 3.767 1.00 0.00 C ATOM 940 NZ LYS A 60 8.560 -3.178 5.076 1.00 0.00 N ATOM 0 H LYS A 60 7.722 3.292 2.026 1.00 0.00 H new ATOM 0 HA LYS A 60 8.964 1.387 0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.041 1.146 2.808 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.303 1.294 2.979 1.00 0.00 H new ATOM 0 HG2 LYS A 60 7.086 -0.923 1.754 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.829 -1.074 1.850 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.570 -0.724 4.395 1.00 0.00 H new ATOM 0 HD3 LYS A 60 6.850 -0.955 4.149 1.00 0.00 H new ATOM 0 HE2 LYS A 60 7.083 -3.199 3.559 1.00 0.00 H new ATOM 0 HE3 LYS A 60 8.722 -2.991 2.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 8.681 -4.211 5.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 9.478 -2.726 5.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 7.890 -2.928 5.831 1.00 0.00 H new ATOM 954 N TYR A 61 5.675 0.995 0.533 1.00 0.00 N ATOM 955 CA TYR A 61 4.553 0.382 -0.169 1.00 0.00 C ATOM 956 C TYR A 61 4.545 0.786 -1.640 1.00 0.00 C ATOM 957 O TYR A 61 4.276 -0.033 -2.518 1.00 0.00 O ATOM 958 CB TYR A 61 3.232 0.782 0.489 1.00 0.00 C ATOM 959 CG TYR A 61 2.890 -0.041 1.712 1.00 0.00 C ATOM 960 CD1 TYR A 61 2.279 -1.282 1.589 1.00 0.00 C ATOM 961 CD2 TYR A 61 3.182 0.423 2.989 1.00 0.00 C ATOM 962 CE1 TYR A 61 1.965 -2.036 2.704 1.00 0.00 C ATOM 963 CE2 TYR A 61 2.873 -0.325 4.108 1.00 0.00 C ATOM 964 CZ TYR A 61 2.264 -1.554 3.960 1.00 0.00 C ATOM 965 OH TYR A 61 1.954 -2.303 5.072 1.00 0.00 O ATOM 0 H TYR A 61 5.410 1.564 1.337 1.00 0.00 H new ATOM 0 HA TYR A 61 4.667 -0.700 -0.109 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.280 1.834 0.771 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.428 0.684 -0.241 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.045 -1.664 0.606 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.659 1.385 3.108 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.488 -2.998 2.592 1.00 0.00 H new ATOM 0 HE2 TYR A 61 3.107 0.050 5.093 1.00 0.00 H new ATOM 0 HH TYR A 61 2.232 -1.821 5.879 1.00 0.00 H new ATOM 975 N ALA A 62 4.840 2.055 -1.900 1.00 0.00 N ATOM 976 CA ALA A 62 4.868 2.569 -3.264 1.00 0.00 C ATOM 977 C ALA A 62 5.978 1.909 -4.075 1.00 0.00 C ATOM 978 O ALA A 62 5.785 1.564 -5.240 1.00 0.00 O ATOM 979 CB ALA A 62 5.045 4.080 -3.254 1.00 0.00 C ATOM 0 H ALA A 62 5.063 2.746 -1.184 1.00 0.00 H new ATOM 0 HA ALA A 62 3.916 2.329 -3.738 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.064 4.451 -4.279 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.215 4.540 -2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.982 4.333 -2.759 1.00 0.00 H new ATOM 985 N GLU A 63 7.140 1.738 -3.452 1.00 0.00 N ATOM 986 CA GLU A 63 8.281 1.122 -4.119 1.00 0.00 C ATOM 987 C GLU A 63 7.963 -0.315 -4.523 1.00 0.00 C ATOM 988 O GLU A 63 8.085 -0.684 -5.690 1.00 0.00 O ATOM 989 CB GLU A 63 9.508 1.146 -3.206 1.00 0.00 C ATOM 990 CG GLU A 63 10.770 0.621 -3.868 1.00 0.00 C ATOM 991 CD GLU A 63 12.032 1.226 -3.284 1.00 0.00 C ATOM 992 OE1 GLU A 63 12.091 1.393 -2.048 1.00 0.00 O ATOM 993 OE2 GLU A 63 12.959 1.533 -4.062 1.00 0.00 O ATOM 0 H GLU A 63 7.316 2.017 -2.487 1.00 0.00 H new ATOM 0 HA GLU A 63 8.496 1.696 -5.020 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.682 2.169 -2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.300 0.551 -2.317 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.808 -0.463 -3.760 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.731 0.834 -4.936 1.00 0.00 H new ATOM 1000 N MET A 64 7.553 -1.121 -3.548 1.00 0.00 N ATOM 1001 CA MET A 64 7.217 -2.517 -3.802 1.00 0.00 C ATOM 1002 C MET A 64 6.097 -2.627 -4.832 1.00 0.00 C ATOM 1003 O MET A 64 6.068 -3.561 -5.634 1.00 0.00 O ATOM 1004 CB MET A 64 6.801 -3.209 -2.503 1.00 0.00 C ATOM 1005 CG MET A 64 5.413 -2.816 -2.023 1.00 0.00 C ATOM 1006 SD MET A 64 4.730 -3.992 -0.839 1.00 0.00 S ATOM 1007 CE MET A 64 5.859 -3.783 0.536 1.00 0.00 C ATOM 0 H MET A 64 7.446 -0.831 -2.576 1.00 0.00 H new ATOM 0 HA MET A 64 8.103 -3.011 -4.200 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.834 -4.289 -2.649 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.527 -2.971 -1.725 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.457 -1.828 -1.564 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.744 -2.739 -2.880 1.00 0.00 H new ATOM 0 HE1 MET A 64 5.546 -4.420 1.363 1.00 0.00 H new ATOM 0 HE2 MET A 64 6.866 -4.060 0.225 1.00 0.00 H new ATOM 0 HE3 MET A 64 5.852 -2.741 0.857 1.00 0.00 H new ATOM 1017 N ALA A 65 5.176 -1.670 -4.804 1.00 0.00 N ATOM 1018 CA ALA A 65 4.055 -1.659 -5.735 1.00 0.00 C ATOM 1019 C ALA A 65 4.530 -1.417 -7.163 1.00 0.00 C ATOM 1020 O ALA A 65 4.233 -2.198 -8.068 1.00 0.00 O ATOM 1021 CB ALA A 65 3.041 -0.601 -5.328 1.00 0.00 C ATOM 0 H ALA A 65 5.184 -0.891 -4.146 1.00 0.00 H new ATOM 0 HA ALA A 65 3.576 -2.638 -5.700 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.209 -0.604 -6.032 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.669 -0.819 -4.327 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.517 0.380 -5.333 1.00 0.00 H new ATOM 1027 N ARG A 66 5.271 -0.331 -7.360 1.00 0.00 N ATOM 1028 CA ARG A 66 5.786 0.015 -8.679 1.00 0.00 C ATOM 1029 C ARG A 66 6.613 -1.130 -9.257 1.00 0.00 C ATOM 1030 O ARG A 66 6.353 -1.598 -10.364 1.00 0.00 O ATOM 1031 CB ARG A 66 6.636 1.284 -8.601 1.00 0.00 C ATOM 1032 CG ARG A 66 5.848 2.523 -8.209 1.00 0.00 C ATOM 1033 CD ARG A 66 6.758 3.725 -8.018 1.00 0.00 C ATOM 1034 NE ARG A 66 7.893 3.419 -7.152 1.00 0.00 N ATOM 1035 CZ ARG A 66 9.029 2.888 -7.590 1.00 0.00 C ATOM 1036 NH1 ARG A 66 9.179 2.603 -8.876 1.00 0.00 N ATOM 1037 NH2 ARG A 66 10.017 2.638 -6.739 1.00 0.00 N ATOM 0 H ARG A 66 5.528 0.325 -6.622 1.00 0.00 H new ATOM 0 HA ARG A 66 4.936 0.195 -9.338 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.438 1.130 -7.879 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.108 1.455 -9.569 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.109 2.744 -8.979 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.300 2.330 -7.287 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.123 4.062 -8.988 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.186 4.548 -7.589 1.00 0.00 H new ATOM 0 HE ARG A 66 7.809 3.624 -6.156 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.421 2.791 -9.532 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.052 2.195 -9.210 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.904 2.854 -5.749 1.00 0.00 H new ATOM 0 HH22 ARG A 66 10.889 2.230 -7.076 1.00 0.00 H new ATOM 1051 N GLU A 67 7.610 -1.575 -8.498 1.00 0.00 N ATOM 1052 CA GLU A 67 8.476 -2.664 -8.936 1.00 0.00 C ATOM 1053 C GLU A 67 7.657 -3.905 -9.278 1.00 0.00 C ATOM 1054 O GLU A 67 7.941 -4.598 -10.255 1.00 0.00 O ATOM 1055 CB GLU A 67 9.500 -2.998 -7.850 1.00 0.00 C ATOM 1056 CG GLU A 67 8.905 -3.721 -6.653 1.00 0.00 C ATOM 1057 CD GLU A 67 9.939 -4.039 -5.591 1.00 0.00 C ATOM 1058 OE1 GLU A 67 10.461 -3.091 -4.968 1.00 0.00 O ATOM 1059 OE2 GLU A 67 10.226 -5.236 -5.382 1.00 0.00 O ATOM 0 H GLU A 67 7.838 -1.199 -7.578 1.00 0.00 H new ATOM 0 HA GLU A 67 9.002 -2.338 -9.833 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.287 -3.616 -8.282 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.970 -2.075 -7.510 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.118 -3.106 -6.216 1.00 0.00 H new ATOM 0 HG3 GLU A 67 8.437 -4.647 -6.988 1.00 0.00 H new ATOM 1066 N TRP A 68 6.642 -4.179 -8.467 1.00 0.00 N ATOM 1067 CA TRP A 68 5.782 -5.337 -8.684 1.00 0.00 C ATOM 1068 C TRP A 68 5.071 -5.243 -10.028 1.00 0.00 C ATOM 1069 O TRP A 68 5.065 -6.198 -10.806 1.00 0.00 O ATOM 1070 CB TRP A 68 4.755 -5.454 -7.557 1.00 0.00 C ATOM 1071 CG TRP A 68 3.718 -6.507 -7.803 1.00 0.00 C ATOM 1072 CD1 TRP A 68 3.878 -7.859 -7.682 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.364 -6.295 -8.216 1.00 0.00 C ATOM 1074 NE1 TRP A 68 2.703 -8.499 -7.994 1.00 0.00 N ATOM 1075 CE2 TRP A 68 1.759 -7.563 -8.324 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.602 -5.159 -8.502 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.431 -7.723 -8.708 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.284 -5.320 -8.883 1.00 0.00 C ATOM 1079 CH2 TRP A 68 -0.292 -6.593 -8.982 1.00 0.00 C ATOM 0 H TRP A 68 6.394 -3.616 -7.654 1.00 0.00 H new ATOM 0 HA TRP A 68 6.410 -6.228 -8.688 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.274 -5.677 -6.625 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.261 -4.492 -7.425 1.00 0.00 H new ATOM 0 HD1 TRP A 68 4.792 -8.351 -7.385 1.00 0.00 H new ATOM 0 HE1 TRP A 68 2.557 -9.508 -7.982 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.036 -4.173 -8.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -0.014 -8.704 -8.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.313 -4.449 -9.109 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.326 -6.685 -9.280 1.00 0.00 H new ATOM 1090 N ARG A 69 4.471 -4.087 -10.296 1.00 0.00 N ATOM 1091 CA ARG A 69 3.756 -3.870 -11.548 1.00 0.00 C ATOM 1092 C ARG A 69 4.709 -3.934 -12.738 1.00 0.00 C ATOM 1093 O ARG A 69 4.370 -4.475 -13.789 1.00 0.00 O ATOM 1094 CB ARG A 69 3.042 -2.517 -11.524 1.00 0.00 C ATOM 1095 CG ARG A 69 1.738 -2.529 -10.744 1.00 0.00 C ATOM 1096 CD ARG A 69 0.838 -1.371 -11.144 1.00 0.00 C ATOM 1097 NE ARG A 69 1.482 -0.078 -10.927 1.00 0.00 N ATOM 1098 CZ ARG A 69 1.592 0.496 -9.734 1.00 0.00 C ATOM 1099 NH1 ARG A 69 1.105 -0.105 -8.658 1.00 0.00 N ATOM 1100 NH2 ARG A 69 2.191 1.675 -9.615 1.00 0.00 N ATOM 0 H ARG A 69 4.466 -3.287 -9.663 1.00 0.00 H new ATOM 0 HA ARG A 69 3.015 -4.662 -11.656 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.708 -1.772 -11.089 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.840 -2.205 -12.548 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.218 -3.471 -10.917 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.951 -2.474 -9.676 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.566 -1.469 -12.195 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.088 -1.416 -10.570 1.00 0.00 H new ATOM 0 HE ARG A 69 1.868 0.410 -11.735 1.00 0.00 H new ATOM 0 HH11 ARG A 69 0.644 -1.011 -8.744 1.00 0.00 H new ATOM 0 HH12 ARG A 69 1.191 0.338 -7.743 1.00 0.00 H new ATOM 0 HH21 ARG A 69 2.568 2.141 -10.440 1.00 0.00 H new ATOM 0 HH22 ARG A 69 2.275 2.114 -8.698 1.00 0.00 H new ATOM 1114 N ALA A 70 5.903 -3.376 -12.563 1.00 0.00 N ATOM 1115 CA ALA A 70 6.905 -3.371 -13.622 1.00 0.00 C ATOM 1116 C ALA A 70 7.338 -4.790 -13.975 1.00 0.00 C ATOM 1117 O ALA A 70 7.366 -5.168 -15.146 1.00 0.00 O ATOM 1118 CB ALA A 70 8.109 -2.540 -13.204 1.00 0.00 C ATOM 0 H ALA A 70 6.199 -2.922 -11.699 1.00 0.00 H new ATOM 0 HA ALA A 70 6.458 -2.924 -14.510 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.850 -2.545 -14.004 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.793 -1.515 -13.008 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.548 -2.964 -12.301 1.00 0.00 H new ATOM 1124 N ALA A 71 7.674 -5.573 -12.954 1.00 0.00 N ATOM 1125 CA ALA A 71 8.105 -6.950 -13.157 1.00 0.00 C ATOM 1126 C ALA A 71 6.944 -7.826 -13.616 1.00 0.00 C ATOM 1127 O ALA A 71 7.119 -8.726 -14.436 1.00 0.00 O ATOM 1128 CB ALA A 71 8.717 -7.507 -11.880 1.00 0.00 C ATOM 0 H ALA A 71 7.656 -5.276 -11.978 1.00 0.00 H new ATOM 0 HA ALA A 71 8.862 -6.955 -13.941 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.034 -8.536 -12.047 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.579 -6.903 -11.596 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.977 -7.481 -11.080 1.00 0.00 H new ATOM 1134 N GLN A 72 5.758 -7.557 -13.078 1.00 0.00 N ATOM 1135 CA GLN A 72 4.568 -8.323 -13.431 1.00 0.00 C ATOM 1136 C GLN A 72 4.111 -7.995 -14.849 1.00 0.00 C ATOM 1137 O GLN A 72 3.421 -8.788 -15.488 1.00 0.00 O ATOM 1138 CB GLN A 72 3.439 -8.037 -12.439 1.00 0.00 C ATOM 1139 CG GLN A 72 3.616 -8.731 -11.099 1.00 0.00 C ATOM 1140 CD GLN A 72 3.803 -10.229 -11.238 1.00 0.00 C ATOM 1141 OE1 GLN A 72 3.141 -10.877 -12.049 1.00 0.00 O ATOM 1142 NE2 GLN A 72 4.711 -10.788 -10.446 1.00 0.00 N ATOM 0 H GLN A 72 5.596 -6.815 -12.397 1.00 0.00 H new ATOM 0 HA GLN A 72 4.821 -9.382 -13.386 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.374 -6.961 -12.276 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.492 -8.350 -12.879 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.479 -8.307 -10.586 1.00 0.00 H new ATOM 0 HG3 GLN A 72 2.745 -8.534 -10.474 1.00 0.00 H new ATOM 0 HE21 GLN A 72 5.237 -10.213 -9.788 1.00 0.00 H new ATOM 0 HE22 GLN A 72 4.882 -11.792 -10.496 1.00 0.00 H new