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 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot -134:sc= 0.46 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.176 K(o=-0.18,f=-2.1!) USER MOD Single : A 25 LYS NZ :NH3+ -102:sc= -0.967 (180deg=-1.58) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 87:sc= -1.68 USER MOD Single : A 47 SER OG : rot -74:sc= 0.653 USER MOD Single : A 48 SER OG : rot 180:sc= -0.039 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 -162:sc= -0.0572 (180deg=-0.466) USER MOD Single : A 72 GLN : amide:sc= -0.331 X(o=-0.33,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.668 1.321 -6.229 1.00 0.00 N ATOM 203 CA ASN A 16 -0.632 2.154 -5.627 1.00 0.00 C ATOM 204 C ASN A 16 -0.398 1.761 -4.172 1.00 0.00 C ATOM 205 O ASN A 16 -1.134 0.952 -3.609 1.00 0.00 O ATOM 206 CB ASN A 16 -1.022 3.630 -5.713 1.00 0.00 C ATOM 207 CG ASN A 16 -0.741 4.225 -7.079 1.00 0.00 C ATOM 208 OD1 ASN A 16 -1.649 4.403 -7.890 1.00 0.00 O ATOM 209 ND2 ASN A 16 0.525 4.533 -7.340 1.00 0.00 N ATOM 0 HA ASN A 16 0.294 1.998 -6.181 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.083 3.736 -5.485 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.475 4.192 -4.956 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.776 4.934 -8.243 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.245 4.368 -6.637 1.00 0.00 H new ATOM 216 N ALA A 17 0.634 2.342 -3.567 1.00 0.00 N ATOM 217 CA ALA A 17 0.964 2.055 -2.176 1.00 0.00 C ATOM 218 C ALA A 17 -0.296 1.823 -1.350 1.00 0.00 C ATOM 219 O ALA A 17 -0.346 0.915 -0.519 1.00 0.00 O ATOM 220 CB ALA A 17 1.785 3.192 -1.584 1.00 0.00 C ATOM 0 H ALA A 17 1.255 3.014 -4.018 1.00 0.00 H new ATOM 0 HA ALA A 17 1.557 1.141 -2.149 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.025 2.965 -0.545 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.708 3.309 -2.152 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.211 4.118 -1.630 1.00 0.00 H new ATOM 226 N TYR A 18 -1.310 2.649 -1.581 1.00 0.00 N ATOM 227 CA TYR A 18 -2.569 2.535 -0.855 1.00 0.00 C ATOM 228 C TYR A 18 -3.227 1.183 -1.114 1.00 0.00 C ATOM 229 O TYR A 18 -3.598 0.471 -0.180 1.00 0.00 O ATOM 230 CB TYR A 18 -3.519 3.663 -1.259 1.00 0.00 C ATOM 231 CG TYR A 18 -4.734 3.781 -0.367 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.616 4.224 0.945 1.00 0.00 C ATOM 233 CD2 TYR A 18 -6.000 3.452 -0.835 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.723 4.333 1.765 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.113 3.560 -0.023 1.00 0.00 C ATOM 236 CZ TYR A 18 -6.969 3.999 1.275 1.00 0.00 C ATOM 237 OH TYR A 18 -8.074 4.108 2.088 1.00 0.00 O ATOM 0 H TYR A 18 -1.285 3.405 -2.265 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.353 2.615 0.210 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.975 4.607 -1.244 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.847 3.500 -2.286 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.642 4.488 1.330 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.116 3.106 -1.851 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.614 4.677 2.783 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.090 3.302 -0.404 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.624 3.302 2.002 1.00 0.00 H new ATOM 247 N TYR A 19 -3.367 0.835 -2.387 1.00 0.00 N ATOM 248 CA TYR A 19 -3.982 -0.431 -2.771 1.00 0.00 C ATOM 249 C TYR A 19 -3.311 -1.600 -2.057 1.00 0.00 C ATOM 250 O TYR A 19 -3.981 -2.487 -1.529 1.00 0.00 O ATOM 251 CB TYR A 19 -3.895 -0.625 -4.286 1.00 0.00 C ATOM 252 CG TYR A 19 -4.520 -1.915 -4.767 1.00 0.00 C ATOM 253 CD1 TYR A 19 -3.769 -3.080 -4.863 1.00 0.00 C ATOM 254 CD2 TYR A 19 -5.861 -1.968 -5.127 1.00 0.00 C ATOM 255 CE1 TYR A 19 -4.335 -4.261 -5.303 1.00 0.00 C ATOM 256 CE2 TYR A 19 -6.436 -3.145 -5.567 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.670 -4.287 -5.653 1.00 0.00 C ATOM 258 OH TYR A 19 -6.239 -5.462 -6.093 1.00 0.00 O ATOM 0 H TYR A 19 -3.063 1.411 -3.172 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.031 -0.402 -2.475 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.386 0.213 -4.780 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.848 -0.604 -4.587 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.725 -3.062 -4.589 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.464 -1.074 -5.062 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.737 -5.158 -5.373 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.480 -3.170 -5.842 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.185 -5.311 -6.298 1.00 0.00 H new ATOM 268 N PHE A 20 -1.982 -1.594 -2.045 1.00 0.00 N ATOM 269 CA PHE A 20 -1.219 -2.654 -1.397 1.00 0.00 C ATOM 270 C PHE A 20 -1.529 -2.714 0.095 1.00 0.00 C ATOM 271 O PHE A 20 -1.625 -3.793 0.679 1.00 0.00 O ATOM 272 CB PHE A 20 0.281 -2.434 -1.609 1.00 0.00 C ATOM 273 CG PHE A 20 0.809 -3.070 -2.863 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.372 -2.647 -4.107 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.742 -4.092 -2.795 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.856 -3.233 -5.262 1.00 0.00 C ATOM 277 CE2 PHE A 20 2.231 -4.680 -3.947 1.00 0.00 C ATOM 278 CZ PHE A 20 1.788 -4.249 -5.182 1.00 0.00 C ATOM 0 H PHE A 20 -1.411 -0.867 -2.477 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.508 -3.603 -1.848 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.482 -1.363 -1.642 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.823 -2.834 -0.752 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.355 -1.851 -4.176 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.091 -4.433 -1.832 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.505 -2.896 -6.226 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.959 -5.475 -3.881 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.170 -4.706 -6.083 1.00 0.00 H new ATOM 288 N PHE A 21 -1.687 -1.545 0.708 1.00 0.00 N ATOM 289 CA PHE A 21 -1.986 -1.463 2.133 1.00 0.00 C ATOM 290 C PHE A 21 -3.408 -1.936 2.419 1.00 0.00 C ATOM 291 O PHE A 21 -3.653 -2.652 3.391 1.00 0.00 O ATOM 292 CB PHE A 21 -1.805 -0.028 2.632 1.00 0.00 C ATOM 293 CG PHE A 21 -2.268 0.179 4.046 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.532 -0.319 5.109 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.439 0.870 4.311 1.00 0.00 C ATOM 296 CE1 PHE A 21 -1.955 -0.131 6.412 1.00 0.00 C ATOM 297 CE2 PHE A 21 -3.866 1.062 5.611 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.125 0.560 6.662 1.00 0.00 C ATOM 0 H PHE A 21 -1.613 -0.642 0.240 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.291 -2.115 2.662 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.752 0.243 2.560 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.354 0.648 1.976 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.617 -0.860 4.918 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.024 1.263 3.493 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.372 -0.523 7.232 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.779 1.605 5.805 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.459 0.707 7.678 1.00 0.00 H new ATOM 308 N VAL A 22 -4.342 -1.532 1.565 1.00 0.00 N ATOM 309 CA VAL A 22 -5.741 -1.915 1.724 1.00 0.00 C ATOM 310 C VAL A 22 -5.938 -3.402 1.451 1.00 0.00 C ATOM 311 O VAL A 22 -6.735 -4.064 2.115 1.00 0.00 O ATOM 312 CB VAL A 22 -6.655 -1.106 0.785 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.047 -1.715 0.740 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.713 0.349 1.222 1.00 0.00 C ATOM 0 H VAL A 22 -4.156 -0.940 0.756 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.013 -1.699 2.757 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.237 -1.142 -0.221 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.679 -1.130 0.072 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.984 -2.740 0.375 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.478 -1.712 1.741 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.363 0.906 0.547 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.106 0.409 2.237 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.711 0.777 1.196 1.00 0.00 H new ATOM 324 N GLN A 23 -5.204 -3.920 0.471 1.00 0.00 N ATOM 325 CA GLN A 23 -5.299 -5.330 0.110 1.00 0.00 C ATOM 326 C GLN A 23 -4.867 -6.219 1.272 1.00 0.00 C ATOM 327 O GLN A 23 -5.422 -7.298 1.479 1.00 0.00 O ATOM 328 CB GLN A 23 -4.438 -5.623 -1.120 1.00 0.00 C ATOM 329 CG GLN A 23 -4.834 -6.895 -1.851 1.00 0.00 C ATOM 330 CD GLN A 23 -3.700 -7.472 -2.674 1.00 0.00 C ATOM 331 OE1 GLN A 23 -2.535 -7.127 -2.476 1.00 0.00 O ATOM 332 NE2 GLN A 23 -4.035 -8.358 -3.605 1.00 0.00 N ATOM 0 H GLN A 23 -4.538 -3.385 -0.086 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.341 -5.550 -0.124 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.506 -4.782 -1.810 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.395 -5.700 -0.813 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.166 -7.638 -1.126 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.682 -6.686 -2.504 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.013 -8.616 -3.735 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.314 -8.781 -4.189 1.00 0.00 H new ATOM 341 N GLU A 24 -3.873 -5.759 2.026 1.00 0.00 N ATOM 342 CA GLU A 24 -3.366 -6.514 3.165 1.00 0.00 C ATOM 343 C GLU A 24 -4.233 -6.283 4.400 1.00 0.00 C ATOM 344 O GLU A 24 -3.957 -6.814 5.475 1.00 0.00 O ATOM 345 CB GLU A 24 -1.919 -6.120 3.463 1.00 0.00 C ATOM 346 CG GLU A 24 -0.895 -6.918 2.673 1.00 0.00 C ATOM 347 CD GLU A 24 -0.837 -8.373 3.096 1.00 0.00 C ATOM 348 OE1 GLU A 24 -0.217 -8.661 4.142 1.00 0.00 O ATOM 349 OE2 GLU A 24 -1.410 -9.223 2.383 1.00 0.00 O ATOM 0 H GLU A 24 -3.403 -4.867 1.868 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.401 -7.573 2.911 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.788 -5.060 3.245 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.727 -6.252 4.528 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.136 -6.861 1.612 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.089 -6.467 2.801 1.00 0.00 H new ATOM 356 N LYS A 25 -5.283 -5.484 4.238 1.00 0.00 N ATOM 357 CA LYS A 25 -6.192 -5.182 5.337 1.00 0.00 C ATOM 358 C LYS A 25 -7.564 -5.802 5.095 1.00 0.00 C ATOM 359 O LYS A 25 -8.371 -5.924 6.016 1.00 0.00 O ATOM 360 CB LYS A 25 -6.329 -3.667 5.509 1.00 0.00 C ATOM 361 CG LYS A 25 -5.145 -3.026 6.213 1.00 0.00 C ATOM 362 CD LYS A 25 -5.199 -3.250 7.714 1.00 0.00 C ATOM 363 CE LYS A 25 -4.485 -2.141 8.470 1.00 0.00 C ATOM 364 NZ LYS A 25 -5.403 -1.015 8.801 1.00 0.00 N ATOM 0 H LYS A 25 -5.525 -5.034 3.355 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.775 -5.610 6.249 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.450 -3.208 4.528 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.236 -3.454 6.075 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.218 -3.439 5.816 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.132 -1.956 6.004 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.239 -3.301 8.038 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.742 -4.209 7.956 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.059 -2.544 9.389 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.655 -1.768 7.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.243 -0.230 8.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.389 -1.337 8.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.219 -0.691 9.772 1.00 0.00 H new ATOM 378 N ILE A 26 -7.820 -6.194 3.852 1.00 0.00 N ATOM 379 CA ILE A 26 -9.093 -6.805 3.491 1.00 0.00 C ATOM 380 C ILE A 26 -9.436 -7.957 4.430 1.00 0.00 C ATOM 381 O ILE A 26 -10.478 -7.966 5.086 1.00 0.00 O ATOM 382 CB ILE A 26 -9.077 -7.326 2.042 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.554 -6.237 1.079 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.947 -8.568 1.916 1.00 0.00 C ATOM 385 CD1 ILE A 26 -9.107 -6.455 -0.349 1.00 0.00 C ATOM 0 H ILE A 26 -7.163 -6.099 3.078 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.852 -6.028 3.580 1.00 0.00 H new ATOM 0 HB ILE A 26 -8.053 -7.594 1.780 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.643 -6.190 1.107 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.184 -5.271 1.424 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.925 -8.924 0.886 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.567 -9.347 2.577 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.972 -8.324 2.194 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.481 -5.645 -0.975 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.018 -6.472 -0.391 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.499 -7.405 -0.712 1.00 0.00 H new ATOM 397 N PRO A 27 -8.539 -8.951 4.499 1.00 0.00 N ATOM 398 CA PRO A 27 -8.723 -10.126 5.357 1.00 0.00 C ATOM 399 C PRO A 27 -8.605 -9.786 6.837 1.00 0.00 C ATOM 400 O PRO A 27 -9.140 -10.494 7.690 1.00 0.00 O ATOM 401 CB PRO A 27 -7.586 -11.058 4.930 1.00 0.00 C ATOM 402 CG PRO A 27 -6.539 -10.153 4.381 1.00 0.00 C ATOM 403 CD PRO A 27 -7.275 -9.006 3.744 1.00 0.00 C ATOM 0 HA PRO A 27 -9.715 -10.562 5.244 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.208 -11.634 5.775 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.922 -11.775 4.181 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.875 -9.800 5.170 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.918 -10.672 3.651 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.716 -8.074 3.827 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.448 -9.180 2.682 1.00 0.00 H new ATOM 411 N GLU A 28 -7.902 -8.697 7.136 1.00 0.00 N ATOM 412 CA GLU A 28 -7.715 -8.265 8.516 1.00 0.00 C ATOM 413 C GLU A 28 -9.022 -7.736 9.103 1.00 0.00 C ATOM 414 O GLU A 28 -9.322 -7.958 10.277 1.00 0.00 O ATOM 415 CB GLU A 28 -6.634 -7.184 8.593 1.00 0.00 C ATOM 416 CG GLU A 28 -6.279 -6.778 10.013 1.00 0.00 C ATOM 417 CD GLU A 28 -5.762 -7.939 10.840 1.00 0.00 C ATOM 418 OE1 GLU A 28 -4.545 -8.212 10.783 1.00 0.00 O ATOM 419 OE2 GLU A 28 -6.575 -8.576 11.543 1.00 0.00 O ATOM 0 H GLU A 28 -7.454 -8.099 6.442 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.398 -9.129 9.100 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.736 -7.544 8.092 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.973 -6.304 8.046 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.524 -5.993 9.984 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.160 -6.356 10.497 1.00 0.00 H new ATOM 426 N LEU A 29 -9.793 -7.037 8.279 1.00 0.00 N ATOM 427 CA LEU A 29 -11.066 -6.476 8.714 1.00 0.00 C ATOM 428 C LEU A 29 -12.140 -7.556 8.790 1.00 0.00 C ATOM 429 O LEU A 29 -12.942 -7.585 9.724 1.00 0.00 O ATOM 430 CB LEU A 29 -11.511 -5.366 7.760 1.00 0.00 C ATOM 431 CG LEU A 29 -10.589 -4.149 7.671 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.773 -3.436 6.340 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.849 -3.196 8.828 1.00 0.00 C ATOM 0 H LEU A 29 -9.559 -6.845 7.305 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.927 -6.056 9.710 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.615 -5.792 6.762 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.500 -5.026 8.066 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.557 -4.494 7.736 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.109 -2.573 6.295 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.535 -4.120 5.525 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.807 -3.104 6.245 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.184 -2.336 8.748 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.885 -2.858 8.795 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.665 -3.710 9.771 1.00 0.00 H new ATOM 445 N ARG A 30 -12.148 -8.446 7.803 1.00 0.00 N ATOM 446 CA ARG A 30 -13.122 -9.529 7.758 1.00 0.00 C ATOM 447 C ARG A 30 -13.244 -10.208 9.119 1.00 0.00 C ATOM 448 O ARG A 30 -14.345 -10.513 9.576 1.00 0.00 O ATOM 449 CB ARG A 30 -12.725 -10.557 6.698 1.00 0.00 C ATOM 450 CG ARG A 30 -13.047 -10.123 5.278 1.00 0.00 C ATOM 451 CD ARG A 30 -12.873 -11.268 4.291 1.00 0.00 C ATOM 452 NE ARG A 30 -14.077 -12.089 4.188 1.00 0.00 N ATOM 453 CZ ARG A 30 -14.351 -12.864 3.144 1.00 0.00 C ATOM 454 NH1 ARG A 30 -13.511 -12.923 2.120 1.00 0.00 N ATOM 455 NH2 ARG A 30 -15.467 -13.581 3.124 1.00 0.00 N ATOM 0 H ARG A 30 -11.490 -8.438 7.023 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.090 -9.102 7.496 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.655 -10.752 6.776 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.236 -11.497 6.906 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.072 -9.755 5.233 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.398 -9.295 4.994 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.623 -10.866 3.309 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.035 -11.891 4.603 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.744 -12.066 4.960 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.652 -12.373 2.132 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.723 -13.519 1.320 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -16.115 -13.538 3.910 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -15.677 -14.176 2.322 1.00 0.00 H new ATOM 469 N ARG A 31 -12.104 -10.442 9.762 1.00 0.00 N ATOM 470 CA ARG A 31 -12.083 -11.085 11.070 1.00 0.00 C ATOM 471 C ARG A 31 -12.576 -10.132 12.153 1.00 0.00 C ATOM 472 O ARG A 31 -13.218 -10.549 13.117 1.00 0.00 O ATOM 473 CB ARG A 31 -10.668 -11.565 11.403 1.00 0.00 C ATOM 474 CG ARG A 31 -10.140 -12.617 10.441 1.00 0.00 C ATOM 475 CD ARG A 31 -8.744 -13.079 10.834 1.00 0.00 C ATOM 476 NE ARG A 31 -8.740 -13.777 12.117 1.00 0.00 N ATOM 477 CZ ARG A 31 -8.660 -13.158 13.289 1.00 0.00 C ATOM 478 NH1 ARG A 31 -8.578 -11.836 13.342 1.00 0.00 N ATOM 479 NH2 ARG A 31 -8.661 -13.863 14.413 1.00 0.00 N ATOM 0 H ARG A 31 -11.183 -10.196 9.398 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.753 -11.944 11.035 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.993 -10.709 11.399 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.660 -11.972 12.414 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.817 -13.471 10.427 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.119 -12.210 9.430 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.349 -13.739 10.061 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.079 -12.217 10.888 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.802 -14.795 12.112 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.576 -11.290 12.480 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.517 -11.365 14.244 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.723 -14.880 14.377 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.600 -13.388 15.313 1.00 0.00 H new ATOM 493 N ARG A 32 -12.271 -8.849 11.989 1.00 0.00 N ATOM 494 CA ARG A 32 -12.682 -7.835 12.953 1.00 0.00 C ATOM 495 C ARG A 32 -14.199 -7.829 13.123 1.00 0.00 C ATOM 496 O ARG A 32 -14.709 -7.756 14.240 1.00 0.00 O ATOM 497 CB ARG A 32 -12.203 -6.452 12.509 1.00 0.00 C ATOM 498 CG ARG A 32 -10.714 -6.229 12.716 1.00 0.00 C ATOM 499 CD ARG A 32 -10.364 -4.749 12.691 1.00 0.00 C ATOM 500 NE ARG A 32 -9.125 -4.467 13.411 1.00 0.00 N ATOM 501 CZ ARG A 32 -9.027 -4.468 14.735 1.00 0.00 C ATOM 502 NH1 ARG A 32 -10.089 -4.736 15.481 1.00 0.00 N ATOM 503 NH2 ARG A 32 -7.864 -4.202 15.317 1.00 0.00 N ATOM 0 H ARG A 32 -11.740 -8.487 11.197 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.226 -8.078 13.913 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.439 -6.316 11.454 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.756 -5.691 13.060 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.409 -6.660 13.670 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.155 -6.749 11.938 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.266 -4.417 11.657 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.179 -4.176 13.134 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.288 -4.258 12.866 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.984 -4.942 15.038 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.011 -4.736 16.498 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.044 -3.996 14.747 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.791 -4.203 16.334 1.00 0.00 H new ATOM 517 N GLY A 33 -14.915 -7.908 12.005 1.00 0.00 N ATOM 518 CA GLY A 33 -16.364 -7.910 12.052 1.00 0.00 C ATOM 519 C GLY A 33 -16.973 -6.802 11.215 1.00 0.00 C ATOM 520 O GLY A 33 -17.916 -6.134 11.644 1.00 0.00 O ATOM 0 H GLY A 33 -14.516 -7.971 11.068 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.735 -8.873 11.700 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.691 -7.802 13.086 1.00 0.00 H new ATOM 524 N LEU A 34 -16.433 -6.602 10.018 1.00 0.00 N ATOM 525 CA LEU A 34 -16.927 -5.565 9.118 1.00 0.00 C ATOM 526 C LEU A 34 -17.252 -6.145 7.745 1.00 0.00 C ATOM 527 O LEU A 34 -16.574 -7.044 7.248 1.00 0.00 O ATOM 528 CB LEU A 34 -15.892 -4.446 8.980 1.00 0.00 C ATOM 529 CG LEU A 34 -15.616 -3.628 10.242 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.343 -2.813 10.081 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.796 -2.721 10.559 1.00 0.00 C ATOM 0 H LEU A 34 -15.653 -7.144 9.648 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.842 -5.154 9.544 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.953 -4.886 8.644 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -16.224 -3.766 8.196 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.479 -4.317 11.076 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.162 -2.237 10.989 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.502 -3.483 9.903 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.451 -2.133 9.236 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.582 -2.147 11.460 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -16.965 -2.039 9.726 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.688 -3.327 10.719 1.00 0.00 H new ATOM 543 N PRO A 35 -18.313 -5.617 7.116 1.00 0.00 N ATOM 544 CA PRO A 35 -18.750 -6.065 5.791 1.00 0.00 C ATOM 545 C PRO A 35 -17.774 -5.662 4.691 1.00 0.00 C ATOM 546 O PRO A 35 -17.952 -4.635 4.036 1.00 0.00 O ATOM 547 CB PRO A 35 -20.093 -5.354 5.602 1.00 0.00 C ATOM 548 CG PRO A 35 -20.007 -4.146 6.468 1.00 0.00 C ATOM 549 CD PRO A 35 -19.166 -4.542 7.650 1.00 0.00 C ATOM 0 HA PRO A 35 -18.814 -7.151 5.729 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -20.254 -5.083 4.559 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.925 -5.994 5.897 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.556 -3.312 5.930 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.998 -3.822 6.785 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.574 -3.705 8.020 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.779 -4.891 8.481 1.00 0.00 H new ATOM 557 N VAL A 36 -16.743 -6.477 4.493 1.00 0.00 N ATOM 558 CA VAL A 36 -15.739 -6.206 3.471 1.00 0.00 C ATOM 559 C VAL A 36 -15.552 -7.408 2.552 1.00 0.00 C ATOM 560 O VAL A 36 -15.352 -8.531 3.014 1.00 0.00 O ATOM 561 CB VAL A 36 -14.383 -5.839 4.100 1.00 0.00 C ATOM 562 CG1 VAL A 36 -14.406 -4.411 4.624 1.00 0.00 C ATOM 563 CG2 VAL A 36 -14.028 -6.816 5.211 1.00 0.00 C ATOM 0 H VAL A 36 -16.581 -7.331 5.027 1.00 0.00 H new ATOM 0 HA VAL A 36 -16.101 -5.359 2.888 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.616 -5.906 3.329 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.439 -4.170 5.065 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.611 -3.725 3.802 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -15.184 -4.314 5.381 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -13.066 -6.541 5.644 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.796 -6.783 5.983 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.967 -7.825 4.803 1.00 0.00 H new ATOM 573 N ALA A 37 -15.618 -7.164 1.248 1.00 0.00 N ATOM 574 CA ALA A 37 -15.453 -8.226 0.263 1.00 0.00 C ATOM 575 C ALA A 37 -14.210 -7.994 -0.591 1.00 0.00 C ATOM 576 O ALA A 37 -13.562 -8.945 -1.030 1.00 0.00 O ATOM 577 CB ALA A 37 -16.689 -8.326 -0.619 1.00 0.00 C ATOM 0 H ALA A 37 -15.785 -6.240 0.849 1.00 0.00 H new ATOM 0 HA ALA A 37 -15.325 -9.167 0.798 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.551 -9.123 -1.350 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.560 -8.546 -0.001 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -16.843 -7.380 -1.139 1.00 0.00 H new ATOM 583 N ARG A 38 -13.886 -6.727 -0.824 1.00 0.00 N ATOM 584 CA ARG A 38 -12.722 -6.372 -1.627 1.00 0.00 C ATOM 585 C ARG A 38 -12.149 -5.028 -1.189 1.00 0.00 C ATOM 586 O ARG A 38 -12.650 -4.402 -0.255 1.00 0.00 O ATOM 587 CB ARG A 38 -13.095 -6.320 -3.110 1.00 0.00 C ATOM 588 CG ARG A 38 -14.232 -5.359 -3.419 1.00 0.00 C ATOM 589 CD ARG A 38 -14.918 -5.710 -4.729 1.00 0.00 C ATOM 590 NE ARG A 38 -14.260 -5.088 -5.875 1.00 0.00 N ATOM 591 CZ ARG A 38 -14.514 -3.851 -6.287 1.00 0.00 C ATOM 592 NH1 ARG A 38 -15.408 -3.107 -5.648 1.00 0.00 N ATOM 593 NH2 ARG A 38 -13.875 -3.356 -7.339 1.00 0.00 N ATOM 0 H ARG A 38 -14.413 -5.929 -0.468 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.962 -7.138 -1.477 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.217 -6.028 -3.687 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.376 -7.320 -3.441 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -14.960 -5.383 -2.608 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.845 -4.341 -3.471 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -14.923 -6.792 -4.857 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -15.959 -5.389 -4.690 1.00 0.00 H new ATOM 0 HE ARG A 38 -13.567 -5.634 -6.387 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -15.901 -3.485 -4.839 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -15.602 -2.157 -5.966 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -13.188 -3.925 -7.833 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -14.071 -2.406 -7.654 1.00 0.00 H new ATOM 607 N VAL A 39 -11.095 -4.590 -1.869 1.00 0.00 N ATOM 608 CA VAL A 39 -10.453 -3.319 -1.552 1.00 0.00 C ATOM 609 C VAL A 39 -11.475 -2.190 -1.480 1.00 0.00 C ATOM 610 O VAL A 39 -11.566 -1.483 -0.477 1.00 0.00 O ATOM 611 CB VAL A 39 -9.376 -2.957 -2.592 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.866 -1.544 -2.363 1.00 0.00 C ATOM 613 CG2 VAL A 39 -8.233 -3.960 -2.544 1.00 0.00 C ATOM 0 H VAL A 39 -10.667 -5.097 -2.644 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.979 -3.439 -0.578 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.825 -2.998 -3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.106 -1.306 -3.107 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.693 -0.840 -2.452 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.432 -1.471 -1.366 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.481 -3.690 -3.285 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.784 -3.952 -1.551 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.615 -4.957 -2.762 1.00 0.00 H new ATOM 623 N ALA A 40 -12.243 -2.026 -2.553 1.00 0.00 N ATOM 624 CA ALA A 40 -13.260 -0.985 -2.612 1.00 0.00 C ATOM 625 C ALA A 40 -14.034 -0.898 -1.301 1.00 0.00 C ATOM 626 O ALA A 40 -14.522 0.169 -0.926 1.00 0.00 O ATOM 627 CB ALA A 40 -14.211 -1.241 -3.772 1.00 0.00 C ATOM 0 H ALA A 40 -12.179 -2.601 -3.393 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.758 -0.031 -2.771 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.966 -0.455 -3.804 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.651 -1.245 -4.707 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.698 -2.207 -3.637 1.00 0.00 H new ATOM 633 N ASP A 41 -14.141 -2.025 -0.607 1.00 0.00 N ATOM 634 CA ASP A 41 -14.855 -2.077 0.663 1.00 0.00 C ATOM 635 C ASP A 41 -13.933 -1.706 1.821 1.00 0.00 C ATOM 636 O ASP A 41 -14.335 -1.004 2.748 1.00 0.00 O ATOM 637 CB ASP A 41 -15.441 -3.472 0.888 1.00 0.00 C ATOM 638 CG ASP A 41 -16.711 -3.701 0.093 1.00 0.00 C ATOM 639 OD1 ASP A 41 -17.361 -2.704 -0.289 1.00 0.00 O ATOM 640 OD2 ASP A 41 -17.055 -4.876 -0.149 1.00 0.00 O ATOM 0 H ASP A 41 -13.742 -2.916 -0.903 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.668 -1.353 0.623 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.701 -4.223 0.610 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.650 -3.608 1.949 1.00 0.00 H new ATOM 645 N ALA A 42 -12.695 -2.185 1.760 1.00 0.00 N ATOM 646 CA ALA A 42 -11.715 -1.904 2.802 1.00 0.00 C ATOM 647 C ALA A 42 -11.017 -0.572 2.553 1.00 0.00 C ATOM 648 O ALA A 42 -10.117 -0.184 3.299 1.00 0.00 O ATOM 649 CB ALA A 42 -10.695 -3.030 2.884 1.00 0.00 C ATOM 0 H ALA A 42 -12.347 -2.769 1.000 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.242 -1.836 3.754 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -9.969 -2.807 3.666 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.204 -3.965 3.117 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.180 -3.125 1.928 1.00 0.00 H new ATOM 655 N ILE A 43 -11.436 0.124 1.502 1.00 0.00 N ATOM 656 CA ILE A 43 -10.850 1.414 1.156 1.00 0.00 C ATOM 657 C ILE A 43 -11.082 2.437 2.263 1.00 0.00 C ATOM 658 O ILE A 43 -10.145 2.998 2.830 1.00 0.00 O ATOM 659 CB ILE A 43 -11.429 1.959 -0.162 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.577 1.500 -1.347 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.510 3.478 -0.117 1.00 0.00 C ATOM 662 CD1 ILE A 43 -11.017 2.087 -2.670 1.00 0.00 C ATOM 0 H ILE A 43 -12.179 -0.183 0.875 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.779 1.252 1.033 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.437 1.565 -0.290 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.538 1.774 -1.165 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.614 0.412 -1.411 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -11.921 3.848 -1.056 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.155 3.784 0.707 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.512 3.891 0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.369 1.719 -3.465 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -12.046 1.792 -2.875 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.954 3.174 -2.625 1.00 0.00 H new ATOM 674 N PRO A 44 -12.361 2.684 2.580 1.00 0.00 N ATOM 675 CA PRO A 44 -12.747 3.640 3.623 1.00 0.00 C ATOM 676 C PRO A 44 -12.394 3.144 5.022 1.00 0.00 C ATOM 677 O PRO A 44 -11.887 3.903 5.850 1.00 0.00 O ATOM 678 CB PRO A 44 -14.266 3.747 3.462 1.00 0.00 C ATOM 679 CG PRO A 44 -14.672 2.459 2.835 1.00 0.00 C ATOM 680 CD PRO A 44 -13.530 2.052 1.945 1.00 0.00 C ATOM 0 HA PRO A 44 -12.225 4.591 3.517 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.757 3.891 4.424 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.539 4.596 2.835 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.865 1.700 3.593 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.591 2.577 2.261 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.424 0.968 1.897 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.672 2.404 0.923 1.00 0.00 H new ATOM 688 N TYR A 45 -12.665 1.870 5.279 1.00 0.00 N ATOM 689 CA TYR A 45 -12.378 1.275 6.578 1.00 0.00 C ATOM 690 C TYR A 45 -10.881 1.315 6.877 1.00 0.00 C ATOM 691 O TYR A 45 -10.451 1.007 7.989 1.00 0.00 O ATOM 692 CB TYR A 45 -12.879 -0.170 6.623 1.00 0.00 C ATOM 693 CG TYR A 45 -14.348 -0.311 6.297 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.304 0.452 6.958 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.782 -1.207 5.328 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.647 0.326 6.664 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.124 -1.338 5.026 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.053 -0.570 5.697 1.00 0.00 C ATOM 699 OH TYR A 45 -18.390 -0.698 5.400 1.00 0.00 O ATOM 0 H TYR A 45 -13.083 1.229 4.605 1.00 0.00 H new ATOM 0 HA TYR A 45 -12.898 1.857 7.338 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.300 -0.769 5.920 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.695 -0.579 7.616 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -14.990 1.156 7.715 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.058 -1.811 4.802 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.376 0.926 7.188 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.444 -2.038 4.268 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.506 -1.370 4.696 1.00 0.00 H new ATOM 709 N CYS A 46 -10.095 1.698 5.877 1.00 0.00 N ATOM 710 CA CYS A 46 -8.647 1.779 6.031 1.00 0.00 C ATOM 711 C CYS A 46 -8.161 3.213 5.851 1.00 0.00 C ATOM 712 O CYS A 46 -7.152 3.614 6.430 1.00 0.00 O ATOM 713 CB CYS A 46 -7.954 0.862 5.021 1.00 0.00 C ATOM 714 SG CYS A 46 -8.197 -0.902 5.338 1.00 0.00 S ATOM 0 H CYS A 46 -10.436 1.957 4.951 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.394 1.453 7.040 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.323 1.095 4.022 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.885 1.077 5.024 1.00 0.00 H new ATOM 0 HG CYS A 46 -9.291 -1.300 4.760 1.00 0.00 H new ATOM 720 N SER A 47 -8.885 3.981 5.043 1.00 0.00 N ATOM 721 CA SER A 47 -8.525 5.370 4.782 1.00 0.00 C ATOM 722 C SER A 47 -8.006 6.044 6.048 1.00 0.00 C ATOM 723 O SER A 47 -7.156 6.933 5.989 1.00 0.00 O ATOM 724 CB SER A 47 -9.731 6.139 4.239 1.00 0.00 C ATOM 725 OG SER A 47 -10.629 6.479 5.281 1.00 0.00 O ATOM 0 H SER A 47 -9.725 3.665 4.558 1.00 0.00 H new ATOM 0 HA SER A 47 -7.731 5.379 4.035 1.00 0.00 H new ATOM 0 HB2 SER A 47 -9.392 7.045 3.736 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.246 5.534 3.493 1.00 0.00 H new ATOM 0 HG SER A 47 -11.121 5.680 5.562 1.00 0.00 H new ATOM 731 N SER A 48 -8.522 5.613 7.194 1.00 0.00 N ATOM 732 CA SER A 48 -8.115 6.176 8.477 1.00 0.00 C ATOM 733 C SER A 48 -6.740 5.655 8.886 1.00 0.00 C ATOM 734 O SER A 48 -5.834 6.432 9.186 1.00 0.00 O ATOM 735 CB SER A 48 -9.144 5.837 9.557 1.00 0.00 C ATOM 736 OG SER A 48 -9.393 4.443 9.605 1.00 0.00 O ATOM 0 H SER A 48 -9.223 4.875 7.261 1.00 0.00 H new ATOM 0 HA SER A 48 -8.057 7.259 8.369 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.783 6.179 10.527 1.00 0.00 H new ATOM 0 HB3 SER A 48 -10.074 6.369 9.357 1.00 0.00 H new ATOM 0 HG SER A 48 -10.053 4.252 10.304 1.00 0.00 H new ATOM 742 N ASP A 49 -6.595 4.335 8.897 1.00 0.00 N ATOM 743 CA ASP A 49 -5.331 3.709 9.269 1.00 0.00 C ATOM 744 C ASP A 49 -4.202 4.178 8.356 1.00 0.00 C ATOM 745 O ASP A 49 -3.107 4.496 8.820 1.00 0.00 O ATOM 746 CB ASP A 49 -5.455 2.185 9.206 1.00 0.00 C ATOM 747 CG ASP A 49 -6.192 1.615 10.401 1.00 0.00 C ATOM 748 OD1 ASP A 49 -6.078 2.195 11.501 1.00 0.00 O ATOM 749 OD2 ASP A 49 -6.884 0.589 10.236 1.00 0.00 O ATOM 0 H ASP A 49 -7.336 3.678 8.653 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.094 4.005 10.291 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.978 1.903 8.292 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.460 1.744 9.153 1.00 0.00 H new ATOM 754 N TRP A 50 -4.477 4.217 7.056 1.00 0.00 N ATOM 755 CA TRP A 50 -3.484 4.646 6.078 1.00 0.00 C ATOM 756 C TRP A 50 -2.976 6.048 6.397 1.00 0.00 C ATOM 757 O TRP A 50 -1.800 6.351 6.203 1.00 0.00 O ATOM 758 CB TRP A 50 -4.079 4.614 4.669 1.00 0.00 C ATOM 759 CG TRP A 50 -3.150 5.147 3.620 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.235 6.355 2.989 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.000 4.490 3.080 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.207 6.488 2.088 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.434 5.358 2.126 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.391 3.253 3.310 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.290 5.026 1.404 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.256 2.925 2.593 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.286 3.809 1.650 1.00 0.00 C ATOM 0 H TRP A 50 -5.378 3.957 6.656 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.642 3.955 6.125 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.347 3.588 4.419 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.000 5.196 4.658 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -3.998 7.097 3.172 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.045 7.297 1.488 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.800 2.566 4.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 0.128 5.705 0.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.222 1.971 2.762 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.175 3.524 1.107 1.00 0.00 H new ATOM 778 N ALA A 51 -3.871 6.900 6.887 1.00 0.00 N ATOM 779 CA ALA A 51 -3.512 8.268 7.235 1.00 0.00 C ATOM 780 C ALA A 51 -2.600 8.304 8.456 1.00 0.00 C ATOM 781 O ALA A 51 -2.001 9.335 8.767 1.00 0.00 O ATOM 782 CB ALA A 51 -4.765 9.095 7.485 1.00 0.00 C ATOM 0 H ALA A 51 -4.850 6.666 7.052 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.967 8.698 6.395 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.482 10.115 7.744 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.379 9.106 6.585 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.333 8.656 8.306 1.00 0.00 H new ATOM 788 N LEU A 52 -2.499 7.173 9.146 1.00 0.00 N ATOM 789 CA LEU A 52 -1.658 7.075 10.335 1.00 0.00 C ATOM 790 C LEU A 52 -0.234 6.678 9.964 1.00 0.00 C ATOM 791 O LEU A 52 0.709 6.930 10.716 1.00 0.00 O ATOM 792 CB LEU A 52 -2.245 6.057 11.314 1.00 0.00 C ATOM 793 CG LEU A 52 -3.604 6.412 11.920 1.00 0.00 C ATOM 794 CD1 LEU A 52 -4.143 5.250 12.739 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.495 7.666 12.774 1.00 0.00 C ATOM 0 H LEU A 52 -2.988 6.312 8.903 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.629 8.055 10.812 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.338 5.101 10.800 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.534 5.914 12.127 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.303 6.610 11.107 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.110 5.521 13.162 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.259 4.376 12.098 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.446 5.019 13.545 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.471 7.904 13.197 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.781 7.496 13.580 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.154 8.498 12.157 1.00 0.00 H new ATOM 807 N LEU A 53 -0.082 6.059 8.798 1.00 0.00 N ATOM 808 CA LEU A 53 1.229 5.629 8.325 1.00 0.00 C ATOM 809 C LEU A 53 2.181 6.815 8.207 1.00 0.00 C ATOM 810 O LEU A 53 1.749 7.964 8.106 1.00 0.00 O ATOM 811 CB LEU A 53 1.101 4.928 6.972 1.00 0.00 C ATOM 812 CG LEU A 53 0.827 3.424 7.019 1.00 0.00 C ATOM 813 CD1 LEU A 53 0.179 2.959 5.724 1.00 0.00 C ATOM 814 CD2 LEU A 53 2.114 2.655 7.280 1.00 0.00 C ATOM 0 H LEU A 53 -0.851 5.844 8.163 1.00 0.00 H new ATOM 0 HA LEU A 53 1.638 4.928 9.053 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.297 5.406 6.412 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.021 5.092 6.412 1.00 0.00 H new ATOM 0 HG LEU A 53 0.136 3.225 7.839 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.009 1.887 5.776 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.764 3.486 5.580 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.845 3.171 4.887 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.900 1.587 7.310 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.828 2.860 6.482 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.537 2.967 8.235 1.00 0.00 H new ATOM 826 N ARG A 54 3.479 6.529 8.218 1.00 0.00 N ATOM 827 CA ARG A 54 4.492 7.572 8.112 1.00 0.00 C ATOM 828 C ARG A 54 4.989 7.703 6.675 1.00 0.00 C ATOM 829 O ARG A 54 4.791 6.806 5.856 1.00 0.00 O ATOM 830 CB ARG A 54 5.667 7.268 9.043 1.00 0.00 C ATOM 831 CG ARG A 54 5.246 6.717 10.395 1.00 0.00 C ATOM 832 CD ARG A 54 5.014 7.831 11.404 1.00 0.00 C ATOM 833 NE ARG A 54 3.683 8.417 11.276 1.00 0.00 N ATOM 834 CZ ARG A 54 3.339 9.584 11.808 1.00 0.00 C ATOM 835 NH1 ARG A 54 4.225 10.288 12.499 1.00 0.00 N ATOM 836 NH2 ARG A 54 2.107 10.051 11.647 1.00 0.00 N ATOM 0 H ARG A 54 3.854 5.584 8.299 1.00 0.00 H new ATOM 0 HA ARG A 54 4.037 8.517 8.409 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.328 6.550 8.557 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.244 8.180 9.196 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.334 6.131 10.282 1.00 0.00 H new ATOM 0 HG3 ARG A 54 6.015 6.041 10.769 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.142 7.439 12.413 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.767 8.607 11.266 1.00 0.00 H new ATOM 0 HE ARG A 54 2.978 7.901 10.749 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.173 9.933 12.623 1.00 0.00 H new ATOM 0 HH12 ARG A 54 3.958 11.184 12.907 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.423 9.513 11.114 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.844 10.948 12.056 1.00 0.00 H new ATOM 850 N GLU A 55 5.632 8.827 6.377 1.00 0.00 N ATOM 851 CA GLU A 55 6.156 9.075 5.039 1.00 0.00 C ATOM 852 C GLU A 55 6.983 7.890 4.550 1.00 0.00 C ATOM 853 O GLU A 55 6.782 7.394 3.442 1.00 0.00 O ATOM 854 CB GLU A 55 7.008 10.346 5.027 1.00 0.00 C ATOM 855 CG GLU A 55 6.202 11.617 4.818 1.00 0.00 C ATOM 856 CD GLU A 55 7.016 12.872 5.067 1.00 0.00 C ATOM 857 OE1 GLU A 55 7.754 12.912 6.074 1.00 0.00 O ATOM 858 OE2 GLU A 55 6.917 13.814 4.252 1.00 0.00 O ATOM 0 H GLU A 55 5.803 9.580 7.043 1.00 0.00 H new ATOM 0 HA GLU A 55 5.310 9.208 4.365 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.549 10.420 5.971 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.755 10.265 4.237 1.00 0.00 H new ATOM 0 HG2 GLU A 55 5.817 11.635 3.799 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.340 11.610 5.485 1.00 0.00 H new ATOM 865 N GLU A 56 7.916 7.442 5.385 1.00 0.00 N ATOM 866 CA GLU A 56 8.776 6.317 5.036 1.00 0.00 C ATOM 867 C GLU A 56 7.945 5.100 4.641 1.00 0.00 C ATOM 868 O GLU A 56 8.241 4.428 3.654 1.00 0.00 O ATOM 869 CB GLU A 56 9.691 5.964 6.211 1.00 0.00 C ATOM 870 CG GLU A 56 10.893 5.123 5.814 1.00 0.00 C ATOM 871 CD GLU A 56 12.052 5.269 6.779 1.00 0.00 C ATOM 872 OE1 GLU A 56 11.849 5.036 7.989 1.00 0.00 O ATOM 873 OE2 GLU A 56 13.162 5.617 6.326 1.00 0.00 O ATOM 0 H GLU A 56 8.095 7.840 6.307 1.00 0.00 H new ATOM 0 HA GLU A 56 9.388 6.610 4.183 1.00 0.00 H new ATOM 0 HB2 GLU A 56 10.040 6.885 6.678 1.00 0.00 H new ATOM 0 HB3 GLU A 56 9.113 5.425 6.962 1.00 0.00 H new ATOM 0 HG2 GLU A 56 10.597 4.075 5.763 1.00 0.00 H new ATOM 0 HG3 GLU A 56 11.219 5.411 4.815 1.00 0.00 H new ATOM 880 N GLU A 57 6.903 4.823 5.419 1.00 0.00 N ATOM 881 CA GLU A 57 6.030 3.687 5.151 1.00 0.00 C ATOM 882 C GLU A 57 5.378 3.814 3.777 1.00 0.00 C ATOM 883 O GLU A 57 5.505 2.928 2.931 1.00 0.00 O ATOM 884 CB GLU A 57 4.952 3.576 6.232 1.00 0.00 C ATOM 885 CG GLU A 57 5.509 3.533 7.644 1.00 0.00 C ATOM 886 CD GLU A 57 6.049 2.166 8.017 1.00 0.00 C ATOM 887 OE1 GLU A 57 6.737 1.550 7.176 1.00 0.00 O ATOM 888 OE2 GLU A 57 5.783 1.711 9.149 1.00 0.00 O ATOM 0 H GLU A 57 6.643 5.370 6.240 1.00 0.00 H new ATOM 0 HA GLU A 57 6.639 2.783 5.163 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.273 4.424 6.144 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.363 2.676 6.055 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.304 4.272 7.739 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.726 3.815 8.348 1.00 0.00 H new ATOM 895 N LYS A 58 4.677 4.923 3.562 1.00 0.00 N ATOM 896 CA LYS A 58 4.004 5.168 2.293 1.00 0.00 C ATOM 897 C LYS A 58 4.969 4.996 1.124 1.00 0.00 C ATOM 898 O LYS A 58 4.606 4.447 0.084 1.00 0.00 O ATOM 899 CB LYS A 58 3.409 6.578 2.272 1.00 0.00 C ATOM 900 CG LYS A 58 2.518 6.879 3.466 1.00 0.00 C ATOM 901 CD LYS A 58 1.645 8.097 3.218 1.00 0.00 C ATOM 902 CE LYS A 58 0.342 8.017 3.997 1.00 0.00 C ATOM 903 NZ LYS A 58 -0.607 9.096 3.606 1.00 0.00 N ATOM 0 H LYS A 58 4.561 5.666 4.251 1.00 0.00 H new ATOM 0 HA LYS A 58 3.200 4.439 2.190 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.220 7.305 2.242 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.832 6.706 1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.887 6.015 3.677 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.135 7.046 4.349 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.187 8.998 3.505 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.429 8.180 2.153 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.123 7.046 3.828 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.552 8.088 5.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.482 9.006 4.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.174 10.023 3.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.828 9.013 2.593 1.00 0.00 H new ATOM 917 N GLU A 59 6.199 5.469 1.301 1.00 0.00 N ATOM 918 CA GLU A 59 7.214 5.366 0.260 1.00 0.00 C ATOM 919 C GLU A 59 7.580 3.907 0.000 1.00 0.00 C ATOM 920 O GLU A 59 7.840 3.514 -1.137 1.00 0.00 O ATOM 921 CB GLU A 59 8.465 6.153 0.657 1.00 0.00 C ATOM 922 CG GLU A 59 9.298 6.610 -0.529 1.00 0.00 C ATOM 923 CD GLU A 59 8.477 7.344 -1.571 1.00 0.00 C ATOM 924 OE1 GLU A 59 7.888 6.671 -2.443 1.00 0.00 O ATOM 925 OE2 GLU A 59 8.425 8.590 -1.517 1.00 0.00 O ATOM 0 H GLU A 59 6.516 5.927 2.155 1.00 0.00 H new ATOM 0 HA GLU A 59 6.802 5.789 -0.656 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.166 7.025 1.238 1.00 0.00 H new ATOM 0 HB3 GLU A 59 9.083 5.533 1.307 1.00 0.00 H new ATOM 0 HG2 GLU A 59 10.098 7.262 -0.177 1.00 0.00 H new ATOM 0 HG3 GLU A 59 9.773 5.744 -0.990 1.00 0.00 H new ATOM 932 N LYS A 60 7.600 3.110 1.062 1.00 0.00 N ATOM 933 CA LYS A 60 7.933 1.696 0.951 1.00 0.00 C ATOM 934 C LYS A 60 6.860 0.943 0.170 1.00 0.00 C ATOM 935 O LYS A 60 7.169 0.106 -0.678 1.00 0.00 O ATOM 936 CB LYS A 60 8.094 1.077 2.342 1.00 0.00 C ATOM 937 CG LYS A 60 7.828 -0.418 2.378 1.00 0.00 C ATOM 938 CD LYS A 60 7.840 -0.953 3.800 1.00 0.00 C ATOM 939 CE LYS A 60 8.247 -2.417 3.842 1.00 0.00 C ATOM 940 NZ LYS A 60 9.727 -2.582 3.834 1.00 0.00 N ATOM 0 H LYS A 60 7.389 3.420 2.011 1.00 0.00 H new ATOM 0 HA LYS A 60 8.876 1.613 0.411 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.106 1.266 2.699 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.414 1.575 3.033 1.00 0.00 H new ATOM 0 HG2 LYS A 60 6.862 -0.628 1.918 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.582 -0.937 1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.530 -0.365 4.405 1.00 0.00 H new ATOM 0 HD3 LYS A 60 6.850 -0.837 4.242 1.00 0.00 H new ATOM 0 HE2 LYS A 60 7.835 -2.883 4.737 1.00 0.00 H new ATOM 0 HE3 LYS A 60 7.819 -2.938 2.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 9.964 -3.594 3.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 10.119 -2.160 2.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.134 -2.107 4.665 1.00 0.00 H new ATOM 954 N TYR A 61 5.601 1.247 0.461 1.00 0.00 N ATOM 955 CA TYR A 61 4.482 0.599 -0.214 1.00 0.00 C ATOM 956 C TYR A 61 4.415 1.016 -1.679 1.00 0.00 C ATOM 957 O TYR A 61 4.012 0.235 -2.541 1.00 0.00 O ATOM 958 CB TYR A 61 3.168 0.944 0.488 1.00 0.00 C ATOM 959 CG TYR A 61 2.806 -0.013 1.602 1.00 0.00 C ATOM 960 CD1 TYR A 61 2.195 -1.230 1.328 1.00 0.00 C ATOM 961 CD2 TYR A 61 3.077 0.301 2.928 1.00 0.00 C ATOM 962 CE1 TYR A 61 1.863 -2.107 2.342 1.00 0.00 C ATOM 963 CE2 TYR A 61 2.750 -0.571 3.949 1.00 0.00 C ATOM 964 CZ TYR A 61 2.142 -1.773 3.651 1.00 0.00 C ATOM 965 OH TYR A 61 1.813 -2.644 4.664 1.00 0.00 O ATOM 0 H TYR A 61 5.329 1.938 1.160 1.00 0.00 H new ATOM 0 HA TYR A 61 4.637 -0.479 -0.169 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.238 1.953 0.895 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.364 0.952 -0.248 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.976 -1.495 0.304 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.551 1.242 3.165 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.388 -3.049 2.111 1.00 0.00 H new ATOM 0 HE2 TYR A 61 2.969 -0.313 4.975 1.00 0.00 H new ATOM 0 HH TYR A 61 2.078 -2.259 5.525 1.00 0.00 H new ATOM 975 N ALA A 62 4.813 2.254 -1.954 1.00 0.00 N ATOM 976 CA ALA A 62 4.801 2.777 -3.315 1.00 0.00 C ATOM 977 C ALA A 62 5.891 2.128 -4.162 1.00 0.00 C ATOM 978 O ALA A 62 5.632 1.666 -5.272 1.00 0.00 O ATOM 979 CB ALA A 62 4.970 4.288 -3.302 1.00 0.00 C ATOM 0 H ALA A 62 5.148 2.914 -1.252 1.00 0.00 H new ATOM 0 HA ALA A 62 3.837 2.535 -3.762 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.959 4.664 -4.325 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.153 4.741 -2.740 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.919 4.544 -2.831 1.00 0.00 H new ATOM 985 N GLU A 63 7.108 2.097 -3.629 1.00 0.00 N ATOM 986 CA GLU A 63 8.237 1.506 -4.338 1.00 0.00 C ATOM 987 C GLU A 63 8.005 0.018 -4.584 1.00 0.00 C ATOM 988 O GLU A 63 8.173 -0.470 -5.702 1.00 0.00 O ATOM 989 CB GLU A 63 9.529 1.707 -3.544 1.00 0.00 C ATOM 990 CG GLU A 63 9.473 1.137 -2.137 1.00 0.00 C ATOM 991 CD GLU A 63 10.679 1.523 -1.302 1.00 0.00 C ATOM 992 OE1 GLU A 63 10.776 2.707 -0.913 1.00 0.00 O ATOM 993 OE2 GLU A 63 11.525 0.644 -1.038 1.00 0.00 O ATOM 0 H GLU A 63 7.338 2.474 -2.709 1.00 0.00 H new ATOM 0 HA GLU A 63 8.330 2.007 -5.302 1.00 0.00 H new ATOM 0 HB2 GLU A 63 10.353 1.241 -4.083 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.748 2.773 -3.487 1.00 0.00 H new ATOM 0 HG2 GLU A 63 8.567 1.487 -1.643 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.407 0.050 -2.192 1.00 0.00 H new ATOM 1000 N MET A 64 7.619 -0.696 -3.534 1.00 0.00 N ATOM 1001 CA MET A 64 7.363 -2.129 -3.636 1.00 0.00 C ATOM 1002 C MET A 64 6.252 -2.413 -4.642 1.00 0.00 C ATOM 1003 O MET A 64 6.372 -3.309 -5.476 1.00 0.00 O ATOM 1004 CB MET A 64 6.985 -2.701 -2.268 1.00 0.00 C ATOM 1005 CG MET A 64 5.545 -2.423 -1.869 1.00 0.00 C ATOM 1006 SD MET A 64 5.142 -3.061 -0.232 1.00 0.00 S ATOM 1007 CE MET A 64 5.295 -4.824 -0.509 1.00 0.00 C ATOM 0 H MET A 64 7.476 -0.307 -2.602 1.00 0.00 H new ATOM 0 HA MET A 64 8.277 -2.611 -3.984 1.00 0.00 H new ATOM 0 HB2 MET A 64 7.149 -3.778 -2.276 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.650 -2.283 -1.512 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.368 -1.348 -1.889 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.876 -2.870 -2.604 1.00 0.00 H new ATOM 0 HE1 MET A 64 4.781 -5.363 0.287 1.00 0.00 H new ATOM 0 HE2 MET A 64 4.848 -5.082 -1.469 1.00 0.00 H new ATOM 0 HE3 MET A 64 6.349 -5.102 -0.513 1.00 0.00 H new ATOM 1017 N ALA A 65 5.172 -1.643 -4.557 1.00 0.00 N ATOM 1018 CA ALA A 65 4.042 -1.811 -5.461 1.00 0.00 C ATOM 1019 C ALA A 65 4.466 -1.611 -6.913 1.00 0.00 C ATOM 1020 O ALA A 65 4.171 -2.439 -7.775 1.00 0.00 O ATOM 1021 CB ALA A 65 2.927 -0.842 -5.098 1.00 0.00 C ATOM 0 H ALA A 65 5.056 -0.897 -3.871 1.00 0.00 H new ATOM 0 HA ALA A 65 3.672 -2.831 -5.354 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.089 -0.979 -5.782 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.597 -1.033 -4.077 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.295 0.181 -5.175 1.00 0.00 H new ATOM 1027 N ARG A 66 5.158 -0.508 -7.177 1.00 0.00 N ATOM 1028 CA ARG A 66 5.620 -0.200 -8.524 1.00 0.00 C ATOM 1029 C ARG A 66 6.489 -1.327 -9.072 1.00 0.00 C ATOM 1030 O ARG A 66 6.286 -1.790 -10.194 1.00 0.00 O ATOM 1031 CB ARG A 66 6.406 1.113 -8.529 1.00 0.00 C ATOM 1032 CG ARG A 66 5.560 2.331 -8.195 1.00 0.00 C ATOM 1033 CD ARG A 66 6.397 3.437 -7.572 1.00 0.00 C ATOM 1034 NE ARG A 66 7.335 4.020 -8.528 1.00 0.00 N ATOM 1035 CZ ARG A 66 6.963 4.783 -9.551 1.00 0.00 C ATOM 1036 NH1 ARG A 66 5.680 5.053 -9.747 1.00 0.00 N ATOM 1037 NH2 ARG A 66 7.875 5.276 -10.378 1.00 0.00 N ATOM 0 H ARG A 66 5.411 0.187 -6.475 1.00 0.00 H new ATOM 0 HA ARG A 66 4.745 -0.094 -9.165 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.223 1.040 -7.811 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.857 1.253 -9.511 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.081 2.702 -9.101 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.764 2.045 -7.508 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.739 4.217 -7.188 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.949 3.038 -6.721 1.00 0.00 H new ATOM 0 HE ARG A 66 8.330 3.831 -8.404 1.00 0.00 H new ATOM 0 HH11 ARG A 66 4.977 4.675 -9.112 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.396 5.639 -10.532 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.863 5.070 -10.229 1.00 0.00 H new ATOM 0 HH22 ARG A 66 7.589 5.861 -11.163 1.00 0.00 H new ATOM 1051 N GLU A 67 7.458 -1.763 -8.273 1.00 0.00 N ATOM 1052 CA GLU A 67 8.358 -2.835 -8.679 1.00 0.00 C ATOM 1053 C GLU A 67 7.576 -4.098 -9.030 1.00 0.00 C ATOM 1054 O GLU A 67 7.917 -4.809 -9.976 1.00 0.00 O ATOM 1055 CB GLU A 67 9.363 -3.137 -7.566 1.00 0.00 C ATOM 1056 CG GLU A 67 10.405 -2.048 -7.374 1.00 0.00 C ATOM 1057 CD GLU A 67 11.175 -1.749 -8.645 1.00 0.00 C ATOM 1058 OE1 GLU A 67 11.742 -2.695 -9.232 1.00 0.00 O ATOM 1059 OE2 GLU A 67 11.213 -0.569 -9.053 1.00 0.00 O ATOM 0 H GLU A 67 7.639 -1.390 -7.341 1.00 0.00 H new ATOM 0 HA GLU A 67 8.898 -2.504 -9.566 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.823 -3.281 -6.630 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.869 -4.076 -7.790 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.915 -1.138 -7.028 1.00 0.00 H new ATOM 0 HG3 GLU A 67 11.103 -2.351 -6.593 1.00 0.00 H new ATOM 1066 N TRP A 68 6.528 -4.371 -8.261 1.00 0.00 N ATOM 1067 CA TRP A 68 5.698 -5.549 -8.490 1.00 0.00 C ATOM 1068 C TRP A 68 4.986 -5.459 -9.836 1.00 0.00 C ATOM 1069 O TRP A 68 4.976 -6.419 -10.608 1.00 0.00 O ATOM 1070 CB TRP A 68 4.674 -5.702 -7.365 1.00 0.00 C ATOM 1071 CG TRP A 68 3.624 -6.732 -7.655 1.00 0.00 C ATOM 1072 CD1 TRP A 68 3.758 -8.087 -7.558 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.281 -6.489 -8.088 1.00 0.00 C ATOM 1074 NE1 TRP A 68 2.578 -8.702 -7.907 1.00 0.00 N ATOM 1075 CE2 TRP A 68 1.657 -7.743 -8.234 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.545 -5.334 -8.365 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.334 -7.872 -8.647 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.231 -5.464 -8.774 1.00 0.00 C ATOM 1079 CH2 TRP A 68 -0.364 -6.725 -8.912 1.00 0.00 C ATOM 0 H TRP A 68 6.233 -3.793 -7.474 1.00 0.00 H new ATOM 0 HA TRP A 68 6.347 -6.425 -8.502 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.193 -5.971 -6.445 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.191 -4.741 -7.189 1.00 0.00 H new ATOM 0 HD1 TRP A 68 4.658 -8.600 -7.252 1.00 0.00 H new ATOM 0 HE1 TRP A 68 2.416 -9.709 -7.920 1.00 0.00 H new ATOM 0 HE3 TRP A 68 1.995 -4.357 -8.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -0.126 -8.843 -8.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.347 -4.578 -8.991 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.393 -6.793 -9.234 1.00 0.00 H new ATOM 1090 N ARG A 69 4.391 -4.303 -10.109 1.00 0.00 N ATOM 1091 CA ARG A 69 3.675 -4.090 -11.362 1.00 0.00 C ATOM 1092 C ARG A 69 4.624 -4.188 -12.554 1.00 0.00 C ATOM 1093 O ARG A 69 4.315 -4.836 -13.552 1.00 0.00 O ATOM 1094 CB ARG A 69 2.988 -2.723 -11.355 1.00 0.00 C ATOM 1095 CG ARG A 69 1.664 -2.712 -10.608 1.00 0.00 C ATOM 1096 CD ARG A 69 0.876 -1.442 -10.891 1.00 0.00 C ATOM 1097 NE ARG A 69 1.246 -0.356 -9.987 1.00 0.00 N ATOM 1098 CZ ARG A 69 2.278 0.454 -10.196 1.00 0.00 C ATOM 1099 NH1 ARG A 69 3.039 0.301 -11.270 1.00 0.00 N ATOM 1100 NH2 ARG A 69 2.552 1.420 -9.327 1.00 0.00 N ATOM 0 H ARG A 69 4.390 -3.500 -9.480 1.00 0.00 H new ATOM 0 HA ARG A 69 2.919 -4.869 -11.456 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.657 -1.991 -10.902 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.818 -2.406 -12.384 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.073 -3.581 -10.899 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.848 -2.796 -9.537 1.00 0.00 H new ATOM 0 HD2 ARG A 69 1.048 -1.131 -11.921 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.190 -1.647 -10.794 1.00 0.00 H new ATOM 0 HE ARG A 69 0.681 -0.212 -9.150 1.00 0.00 H new ATOM 0 HH11 ARG A 69 2.833 -0.441 -11.939 1.00 0.00 H new ATOM 0 HH12 ARG A 69 3.831 0.925 -11.427 1.00 0.00 H new ATOM 0 HH21 ARG A 69 1.970 1.541 -8.498 1.00 0.00 H new ATOM 0 HH22 ARG A 69 3.345 2.041 -9.488 1.00 0.00 H new ATOM 1114 N ALA A 70 5.778 -3.539 -12.439 1.00 0.00 N ATOM 1115 CA ALA A 70 6.772 -3.555 -13.506 1.00 0.00 C ATOM 1116 C ALA A 70 7.255 -4.973 -13.784 1.00 0.00 C ATOM 1117 O ALA A 70 7.368 -5.385 -14.939 1.00 0.00 O ATOM 1118 CB ALA A 70 7.945 -2.655 -13.147 1.00 0.00 C ATOM 0 H ALA A 70 6.048 -2.996 -11.619 1.00 0.00 H new ATOM 0 HA ALA A 70 6.302 -3.176 -14.414 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.680 -2.676 -13.952 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.590 -1.634 -13.006 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.407 -3.009 -12.225 1.00 0.00 H new ATOM 1124 N ALA A 71 7.542 -5.717 -12.721 1.00 0.00 N ATOM 1125 CA ALA A 71 8.012 -7.089 -12.852 1.00 0.00 C ATOM 1126 C ALA A 71 6.911 -7.999 -13.386 1.00 0.00 C ATOM 1127 O ALA A 71 7.182 -8.963 -14.101 1.00 0.00 O ATOM 1128 CB ALA A 71 8.519 -7.604 -11.513 1.00 0.00 C ATOM 0 H ALA A 71 7.457 -5.391 -11.758 1.00 0.00 H new ATOM 0 HA ALA A 71 8.834 -7.097 -13.568 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.867 -8.631 -11.626 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.342 -6.977 -11.170 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.711 -7.573 -10.782 1.00 0.00 H new ATOM 1134 N GLN A 72 5.668 -7.685 -13.034 1.00 0.00 N ATOM 1135 CA GLN A 72 4.526 -8.475 -13.478 1.00 0.00 C ATOM 1136 C GLN A 72 4.171 -8.154 -14.927 1.00 0.00 C ATOM 1137 O GLN A 72 3.596 -8.980 -15.633 1.00 0.00 O ATOM 1138 CB GLN A 72 3.317 -8.217 -12.576 1.00 0.00 C ATOM 1139 CG GLN A 72 3.396 -8.931 -11.236 1.00 0.00 C ATOM 1140 CD GLN A 72 3.564 -10.430 -11.382 1.00 0.00 C ATOM 1141 OE1 GLN A 72 2.763 -11.095 -12.040 1.00 0.00 O ATOM 1142 NE2 GLN A 72 4.611 -10.971 -10.770 1.00 0.00 N ATOM 0 H GLN A 72 5.427 -6.889 -12.443 1.00 0.00 H new ATOM 0 HA GLN A 72 4.800 -9.528 -13.414 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.226 -7.145 -12.402 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.412 -8.534 -13.095 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.232 -8.530 -10.664 1.00 0.00 H new ATOM 0 HG3 GLN A 72 2.491 -8.725 -10.665 1.00 0.00 H new ATOM 0 HE21 GLN A 72 5.249 -10.382 -10.235 1.00 0.00 H new ATOM 0 HE22 GLN A 72 4.777 -11.975 -10.835 1.00 0.00 H new