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 Set 1.1: A 19 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 23 GLN : amide:sc= 0 X(o=0,f=0.067) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot -134:sc= 1.19 USER MOD Single : A 25 LYS NZ :NH3+ -163:sc=-0.00216 (180deg=-0.174) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot -60:sc= -2.07 USER MOD Single : A 47 SER OG : rot -75:sc= 0.406 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 -140:sc= -2.41 (180deg=-3.41!) USER MOD Single : A 72 GLN : amide:sc= -0.247 X(o=-0.25,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.590 1.687 -6.234 1.00 0.00 N ATOM 203 CA ASN A 16 -0.565 2.467 -5.552 1.00 0.00 C ATOM 204 C ASN A 16 -0.383 1.987 -4.114 1.00 0.00 C ATOM 205 O ASN A 16 -1.159 1.169 -3.620 1.00 0.00 O ATOM 206 CB ASN A 16 -0.933 3.952 -5.562 1.00 0.00 C ATOM 207 CG ASN A 16 -0.800 4.571 -6.939 1.00 0.00 C ATOM 208 OD1 ASN A 16 -1.797 4.900 -7.583 1.00 0.00 O ATOM 209 ND2 ASN A 16 0.436 4.731 -7.399 1.00 0.00 N ATOM 0 HA ASN A 16 0.376 2.329 -6.085 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.958 4.072 -5.210 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.291 4.487 -4.862 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.588 5.141 -8.320 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.233 4.444 -6.831 1.00 0.00 H new ATOM 216 N ALA A 17 0.646 2.501 -3.450 1.00 0.00 N ATOM 217 CA ALA A 17 0.928 2.128 -2.069 1.00 0.00 C ATOM 218 C ALA A 17 -0.362 1.892 -1.290 1.00 0.00 C ATOM 219 O ALA A 17 -0.478 0.922 -0.541 1.00 0.00 O ATOM 220 CB ALA A 17 1.768 3.201 -1.392 1.00 0.00 C ATOM 0 H ALA A 17 1.299 3.177 -3.846 1.00 0.00 H new ATOM 0 HA ALA A 17 1.492 1.195 -2.079 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.970 2.908 -0.362 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.710 3.318 -1.928 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.226 4.147 -1.401 1.00 0.00 H new ATOM 226 N TYR A 18 -1.328 2.786 -1.471 1.00 0.00 N ATOM 227 CA TYR A 18 -2.608 2.677 -0.782 1.00 0.00 C ATOM 228 C TYR A 18 -3.267 1.330 -1.067 1.00 0.00 C ATOM 229 O TYR A 18 -3.621 0.592 -0.147 1.00 0.00 O ATOM 230 CB TYR A 18 -3.538 3.813 -1.208 1.00 0.00 C ATOM 231 CG TYR A 18 -4.760 3.959 -0.328 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.639 4.344 1.002 1.00 0.00 C ATOM 233 CD2 TYR A 18 -6.033 3.711 -0.826 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.752 4.478 1.809 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.151 3.845 -0.025 1.00 0.00 C ATOM 236 CZ TYR A 18 -7.005 4.227 1.292 1.00 0.00 C ATOM 237 OH TYR A 18 -8.116 4.361 2.093 1.00 0.00 O ATOM 0 H TYR A 18 -1.249 3.594 -2.089 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.423 2.751 0.290 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.981 4.750 -1.200 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.859 3.642 -2.236 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.659 4.542 1.411 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.151 3.409 -1.856 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.641 4.778 2.841 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.134 3.652 -0.428 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.700 3.582 1.976 1.00 0.00 H new ATOM 247 N TYR A 19 -3.429 1.019 -2.348 1.00 0.00 N ATOM 248 CA TYR A 19 -4.047 -0.238 -2.756 1.00 0.00 C ATOM 249 C TYR A 19 -3.408 -1.419 -2.033 1.00 0.00 C ATOM 250 O TYR A 19 -4.102 -2.252 -1.447 1.00 0.00 O ATOM 251 CB TYR A 19 -3.921 -0.424 -4.269 1.00 0.00 C ATOM 252 CG TYR A 19 -4.252 -1.823 -4.737 1.00 0.00 C ATOM 253 CD1 TYR A 19 -3.309 -2.841 -4.666 1.00 0.00 C ATOM 254 CD2 TYR A 19 -5.507 -2.128 -5.249 1.00 0.00 C ATOM 255 CE1 TYR A 19 -3.605 -4.122 -5.092 1.00 0.00 C ATOM 256 CE2 TYR A 19 -5.813 -3.406 -5.677 1.00 0.00 C ATOM 257 CZ TYR A 19 -4.858 -4.399 -5.596 1.00 0.00 C ATOM 258 OH TYR A 19 -5.159 -5.672 -6.023 1.00 0.00 O ATOM 0 H TYR A 19 -3.142 1.619 -3.121 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.103 -0.199 -2.487 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.582 0.283 -4.770 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.903 -0.180 -4.573 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.327 -2.627 -4.271 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.256 -1.353 -5.314 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.860 -4.901 -5.030 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.794 -3.626 -6.072 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.083 -5.698 -6.348 1.00 0.00 H new ATOM 268 N PHE A 20 -2.083 -1.487 -2.077 1.00 0.00 N ATOM 269 CA PHE A 20 -1.349 -2.566 -1.427 1.00 0.00 C ATOM 270 C PHE A 20 -1.659 -2.612 0.067 1.00 0.00 C ATOM 271 O PHE A 20 -1.794 -3.687 0.651 1.00 0.00 O ATOM 272 CB PHE A 20 0.156 -2.389 -1.641 1.00 0.00 C ATOM 273 CG PHE A 20 0.662 -3.034 -2.900 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.229 -2.594 -4.141 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.571 -4.078 -2.842 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.693 -3.186 -5.300 1.00 0.00 C ATOM 277 CE2 PHE A 20 2.037 -4.674 -3.999 1.00 0.00 C ATOM 278 CZ PHE A 20 1.599 -4.227 -5.229 1.00 0.00 C ATOM 0 H PHE A 20 -1.494 -0.806 -2.557 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.665 -3.508 -1.875 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.388 -1.324 -1.669 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.688 -2.809 -0.788 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.478 -1.780 -4.203 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.919 -4.430 -1.882 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.348 -2.835 -6.261 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.743 -5.489 -3.940 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.964 -4.690 -6.134 1.00 0.00 H new ATOM 288 N PHE A 21 -1.771 -1.437 0.678 1.00 0.00 N ATOM 289 CA PHE A 21 -2.065 -1.342 2.103 1.00 0.00 C ATOM 290 C PHE A 21 -3.418 -1.970 2.423 1.00 0.00 C ATOM 291 O PHE A 21 -3.528 -2.816 3.312 1.00 0.00 O ATOM 292 CB PHE A 21 -2.050 0.120 2.553 1.00 0.00 C ATOM 293 CG PHE A 21 -2.471 0.313 3.981 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.666 -0.128 5.019 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.670 0.936 4.286 1.00 0.00 C ATOM 296 CE1 PHE A 21 -2.050 0.048 6.335 1.00 0.00 C ATOM 297 CE2 PHE A 21 -4.059 1.116 5.600 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.249 0.670 6.626 1.00 0.00 C ATOM 0 H PHE A 21 -1.663 -0.538 0.209 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.293 -1.889 2.644 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.045 0.522 2.422 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.711 0.697 1.907 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.728 -0.615 4.797 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.308 1.285 3.488 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.414 -0.300 7.135 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.995 1.605 5.824 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.552 0.807 7.653 1.00 0.00 H new ATOM 308 N VAL A 22 -4.446 -1.551 1.693 1.00 0.00 N ATOM 309 CA VAL A 22 -5.792 -2.072 1.898 1.00 0.00 C ATOM 310 C VAL A 22 -5.840 -3.577 1.664 1.00 0.00 C ATOM 311 O VAL A 22 -6.467 -4.314 2.425 1.00 0.00 O ATOM 312 CB VAL A 22 -6.807 -1.386 0.965 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.204 -1.943 1.193 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.786 0.121 1.169 1.00 0.00 C ATOM 0 H VAL A 22 -4.373 -0.852 0.954 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.060 -1.860 2.933 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.522 -1.594 -0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.907 -1.446 0.525 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.206 -3.014 0.991 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.501 -1.769 2.227 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.510 0.589 0.501 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.044 0.352 2.203 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.789 0.504 0.950 1.00 0.00 H new ATOM 324 N GLN A 23 -5.173 -4.028 0.606 1.00 0.00 N ATOM 325 CA GLN A 23 -5.140 -5.447 0.272 1.00 0.00 C ATOM 326 C GLN A 23 -4.674 -6.276 1.464 1.00 0.00 C ATOM 327 O GLN A 23 -5.224 -7.341 1.744 1.00 0.00 O ATOM 328 CB GLN A 23 -4.218 -5.690 -0.924 1.00 0.00 C ATOM 329 CG GLN A 23 -4.349 -7.082 -1.520 1.00 0.00 C ATOM 330 CD GLN A 23 -3.334 -7.346 -2.614 1.00 0.00 C ATOM 331 OE1 GLN A 23 -2.125 -7.255 -2.391 1.00 0.00 O ATOM 332 NE2 GLN A 23 -3.818 -7.676 -3.806 1.00 0.00 N ATOM 0 H GLN A 23 -4.649 -3.432 -0.034 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.152 -5.756 0.011 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.435 -4.951 -1.696 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.185 -5.532 -0.614 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.228 -7.824 -0.731 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.354 -7.207 -1.924 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.826 -7.740 -3.947 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.182 -7.865 -4.580 1.00 0.00 H new ATOM 341 N GLU A 24 -3.658 -5.781 2.163 1.00 0.00 N ATOM 342 CA GLU A 24 -3.117 -6.477 3.324 1.00 0.00 C ATOM 343 C GLU A 24 -3.975 -6.220 4.560 1.00 0.00 C ATOM 344 O GLU A 24 -3.571 -6.521 5.683 1.00 0.00 O ATOM 345 CB GLU A 24 -1.677 -6.035 3.588 1.00 0.00 C ATOM 346 CG GLU A 24 -0.653 -6.745 2.718 1.00 0.00 C ATOM 347 CD GLU A 24 -0.386 -8.167 3.173 1.00 0.00 C ATOM 348 OE1 GLU A 24 -1.289 -9.016 3.027 1.00 0.00 O ATOM 349 OE2 GLU A 24 0.726 -8.428 3.678 1.00 0.00 O ATOM 0 H GLU A 24 -3.193 -4.900 1.945 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.127 -7.546 3.111 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.600 -4.960 3.422 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.437 -6.214 4.636 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.005 -6.758 1.686 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.281 -6.182 2.730 1.00 0.00 H new ATOM 356 N LYS A 25 -5.160 -5.660 4.344 1.00 0.00 N ATOM 357 CA LYS A 25 -6.077 -5.361 5.439 1.00 0.00 C ATOM 358 C LYS A 25 -7.425 -6.039 5.219 1.00 0.00 C ATOM 359 O LYS A 25 -8.174 -6.275 6.168 1.00 0.00 O ATOM 360 CB LYS A 25 -6.270 -3.850 5.572 1.00 0.00 C ATOM 361 CG LYS A 25 -5.043 -3.124 6.097 1.00 0.00 C ATOM 362 CD LYS A 25 -4.971 -3.176 7.614 1.00 0.00 C ATOM 363 CE LYS A 25 -3.589 -2.792 8.121 1.00 0.00 C ATOM 364 NZ LYS A 25 -2.578 -3.845 7.825 1.00 0.00 N ATOM 0 H LYS A 25 -5.509 -5.404 3.420 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.641 -5.747 6.360 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.536 -3.439 4.598 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.110 -3.657 6.240 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.145 -3.573 5.674 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.065 -2.085 5.768 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.715 -2.502 8.038 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.219 -4.181 7.957 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.281 -1.853 7.661 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.631 -2.621 9.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.737 -3.696 8.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.983 -4.781 8.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.307 -3.794 6.822 1.00 0.00 H new ATOM 378 N ILE A 26 -7.728 -6.352 3.963 1.00 0.00 N ATOM 379 CA ILE A 26 -8.986 -7.005 3.621 1.00 0.00 C ATOM 380 C ILE A 26 -9.337 -8.087 4.637 1.00 0.00 C ATOM 381 O ILE A 26 -10.387 -8.052 5.279 1.00 0.00 O ATOM 382 CB ILE A 26 -8.929 -7.635 2.217 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.413 -6.634 1.166 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.765 -8.905 2.171 1.00 0.00 C ATOM 385 CD1 ILE A 26 -9.166 -7.084 -0.257 1.00 0.00 C ATOM 0 H ILE A 26 -7.120 -6.164 3.166 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.756 -6.234 3.634 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.895 -7.897 1.994 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.481 -6.463 1.304 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.913 -5.679 1.328 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.714 -9.338 1.172 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.379 -9.621 2.897 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.801 -8.667 2.411 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.534 -6.325 -0.948 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.097 -7.228 -0.413 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.689 -8.023 -0.437 1.00 0.00 H new ATOM 397 N PRO A 27 -8.439 -9.071 4.788 1.00 0.00 N ATOM 398 CA PRO A 27 -8.631 -10.181 5.726 1.00 0.00 C ATOM 399 C PRO A 27 -8.532 -9.734 7.181 1.00 0.00 C ATOM 400 O PRO A 27 -9.056 -10.393 8.078 1.00 0.00 O ATOM 401 CB PRO A 27 -7.487 -11.138 5.383 1.00 0.00 C ATOM 402 CG PRO A 27 -6.434 -10.271 4.782 1.00 0.00 C ATOM 403 CD PRO A 27 -7.166 -9.176 4.055 1.00 0.00 C ATOM 0 HA PRO A 27 -9.621 -10.627 5.632 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.119 -11.649 6.272 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.812 -11.909 4.684 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.781 -9.860 5.552 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.803 -10.840 4.099 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.611 -8.238 4.077 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.326 -9.427 3.006 1.00 0.00 H new ATOM 411 N GLU A 28 -7.858 -8.610 7.406 1.00 0.00 N ATOM 412 CA GLU A 28 -7.691 -8.077 8.753 1.00 0.00 C ATOM 413 C GLU A 28 -9.002 -7.493 9.272 1.00 0.00 C ATOM 414 O GLU A 28 -9.342 -7.648 10.446 1.00 0.00 O ATOM 415 CB GLU A 28 -6.600 -7.004 8.769 1.00 0.00 C ATOM 416 CG GLU A 28 -6.146 -6.618 10.167 1.00 0.00 C ATOM 417 CD GLU A 28 -4.753 -6.020 10.184 1.00 0.00 C ATOM 418 OE1 GLU A 28 -3.837 -6.631 9.595 1.00 0.00 O ATOM 419 OE2 GLU A 28 -4.580 -4.939 10.787 1.00 0.00 O ATOM 0 H GLU A 28 -7.419 -8.052 6.674 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.394 -8.897 9.407 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.740 -7.363 8.203 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.969 -6.115 8.258 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -6.850 -5.901 10.588 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.167 -7.499 10.808 1.00 0.00 H new ATOM 426 N LEU A 29 -9.733 -6.820 8.391 1.00 0.00 N ATOM 427 CA LEU A 29 -11.006 -6.211 8.760 1.00 0.00 C ATOM 428 C LEU A 29 -12.119 -7.254 8.794 1.00 0.00 C ATOM 429 O LEU A 29 -12.949 -7.259 9.702 1.00 0.00 O ATOM 430 CB LEU A 29 -11.366 -5.097 7.774 1.00 0.00 C ATOM 431 CG LEU A 29 -10.396 -3.917 7.713 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.754 -2.991 6.560 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.398 -3.155 9.031 1.00 0.00 C ATOM 0 H LEU A 29 -9.466 -6.682 7.416 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.901 -5.785 9.758 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.442 -5.532 6.777 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.354 -4.716 8.032 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.392 -4.306 7.543 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.053 -2.157 6.532 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.700 -3.542 5.621 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.766 -2.610 6.700 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.702 -2.319 8.969 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.401 -2.778 9.232 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.093 -3.822 9.837 1.00 0.00 H new ATOM 445 N ARG A 30 -12.126 -8.136 7.800 1.00 0.00 N ATOM 446 CA ARG A 30 -13.136 -9.184 7.717 1.00 0.00 C ATOM 447 C ARG A 30 -13.314 -9.876 9.065 1.00 0.00 C ATOM 448 O ARG A 30 -14.437 -10.103 9.514 1.00 0.00 O ATOM 449 CB ARG A 30 -12.749 -10.212 6.651 1.00 0.00 C ATOM 450 CG ARG A 30 -13.065 -9.766 5.233 1.00 0.00 C ATOM 451 CD ARG A 30 -12.620 -10.803 4.212 1.00 0.00 C ATOM 452 NE ARG A 30 -13.421 -12.022 4.286 1.00 0.00 N ATOM 453 CZ ARG A 30 -13.552 -12.877 3.278 1.00 0.00 C ATOM 454 NH1 ARG A 30 -12.938 -12.648 2.126 1.00 0.00 N ATOM 455 NH2 ARG A 30 -14.298 -13.965 3.422 1.00 0.00 N ATOM 0 H ARG A 30 -11.444 -8.146 7.041 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.082 -8.720 7.438 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.682 -10.419 6.728 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.271 -11.147 6.854 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.137 -9.593 5.135 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.569 -8.817 5.030 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.694 -10.380 3.210 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.571 -11.048 4.378 1.00 0.00 H new ATOM 0 HE ARG A 30 -13.906 -12.228 5.159 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.363 -11.813 2.012 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.040 -13.306 1.354 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.771 -14.145 4.307 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.398 -14.621 2.647 1.00 0.00 H new ATOM 469 N ARG A 31 -12.197 -10.208 9.705 1.00 0.00 N ATOM 470 CA ARG A 31 -12.230 -10.875 11.001 1.00 0.00 C ATOM 471 C ARG A 31 -12.666 -9.909 12.099 1.00 0.00 C ATOM 472 O ARG A 31 -13.394 -10.286 13.018 1.00 0.00 O ATOM 473 CB ARG A 31 -10.854 -11.456 11.335 1.00 0.00 C ATOM 474 CG ARG A 31 -9.766 -10.403 11.472 1.00 0.00 C ATOM 475 CD ARG A 31 -8.402 -11.038 11.687 1.00 0.00 C ATOM 476 NE ARG A 31 -8.249 -11.561 13.042 1.00 0.00 N ATOM 477 CZ ARG A 31 -7.071 -11.774 13.619 1.00 0.00 C ATOM 478 NH1 ARG A 31 -5.950 -11.509 12.964 1.00 0.00 N ATOM 479 NH2 ARG A 31 -7.013 -12.252 14.856 1.00 0.00 N ATOM 0 H ARG A 31 -11.259 -10.026 9.347 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.956 -11.686 10.945 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.923 -12.019 12.266 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.568 -12.163 10.556 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.743 -9.783 10.576 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.998 -9.745 12.309 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.261 -11.846 10.969 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.624 -10.300 11.493 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.092 -11.774 13.575 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.990 -11.140 12.014 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.048 -11.674 13.410 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.873 -12.456 15.365 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.108 -12.415 15.298 1.00 0.00 H new ATOM 493 N ARG A 32 -12.215 -8.663 11.997 1.00 0.00 N ATOM 494 CA ARG A 32 -12.557 -7.645 12.983 1.00 0.00 C ATOM 495 C ARG A 32 -14.069 -7.556 13.170 1.00 0.00 C ATOM 496 O ARG A 32 -14.561 -7.470 14.295 1.00 0.00 O ATOM 497 CB ARG A 32 -12.006 -6.284 12.553 1.00 0.00 C ATOM 498 CG ARG A 32 -10.562 -6.052 12.970 1.00 0.00 C ATOM 499 CD ARG A 32 -10.244 -4.570 13.073 1.00 0.00 C ATOM 500 NE ARG A 32 -8.838 -4.291 12.787 1.00 0.00 N ATOM 501 CZ ARG A 32 -8.206 -3.199 13.203 1.00 0.00 C ATOM 502 NH1 ARG A 32 -8.850 -2.289 13.920 1.00 0.00 N ATOM 503 NH2 ARG A 32 -6.927 -3.017 12.902 1.00 0.00 N ATOM 0 H ARG A 32 -11.613 -8.334 11.242 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.106 -7.929 13.934 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.081 -6.197 11.469 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.629 -5.498 12.979 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.378 -6.532 13.931 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.894 -6.519 12.247 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.873 -4.015 12.377 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.488 -4.216 14.075 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.313 -4.972 12.238 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.833 -2.426 14.154 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.362 -1.452 14.238 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.428 -3.716 12.351 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.442 -2.178 13.222 1.00 0.00 H new ATOM 517 N GLY A 33 -14.801 -7.577 12.061 1.00 0.00 N ATOM 518 CA GLY A 33 -16.249 -7.497 12.125 1.00 0.00 C ATOM 519 C GLY A 33 -16.810 -6.407 11.234 1.00 0.00 C ATOM 520 O GLY A 33 -17.717 -5.675 11.632 1.00 0.00 O ATOM 0 H GLY A 33 -14.417 -7.648 11.119 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.676 -8.456 11.833 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.554 -7.313 13.155 1.00 0.00 H new ATOM 524 N LEU A 34 -16.269 -6.296 10.026 1.00 0.00 N ATOM 525 CA LEU A 34 -16.719 -5.285 9.075 1.00 0.00 C ATOM 526 C LEU A 34 -17.011 -5.909 7.714 1.00 0.00 C ATOM 527 O LEU A 34 -16.323 -6.825 7.263 1.00 0.00 O ATOM 528 CB LEU A 34 -15.665 -4.187 8.931 1.00 0.00 C ATOM 529 CG LEU A 34 -15.444 -3.301 10.158 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.187 -2.463 9.992 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.655 -2.411 10.399 1.00 0.00 C ATOM 0 H LEU A 34 -15.518 -6.894 9.681 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.641 -4.846 9.457 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.716 -4.655 8.670 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -15.947 -3.549 8.093 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.313 -3.944 11.028 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.046 -1.839 10.875 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.325 -3.120 9.871 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.286 -1.828 9.111 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.480 -1.788 11.276 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -16.818 -1.775 9.529 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.535 -3.032 10.565 1.00 0.00 H new ATOM 543 N PRO A 35 -18.053 -5.400 7.041 1.00 0.00 N ATOM 544 CA PRO A 35 -18.458 -5.891 5.721 1.00 0.00 C ATOM 545 C PRO A 35 -17.454 -5.525 4.633 1.00 0.00 C ATOM 546 O PRO A 35 -17.613 -4.522 3.939 1.00 0.00 O ATOM 547 CB PRO A 35 -19.793 -5.185 5.473 1.00 0.00 C ATOM 548 CG PRO A 35 -19.727 -3.948 6.302 1.00 0.00 C ATOM 549 CD PRO A 35 -18.918 -4.308 7.517 1.00 0.00 C ATOM 0 HA PRO A 35 -18.523 -6.979 5.694 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -19.925 -4.948 4.417 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.634 -5.814 5.766 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.260 -3.132 5.750 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.725 -3.613 6.583 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.334 -3.461 7.876 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.554 -4.630 8.342 1.00 0.00 H new ATOM 557 N VAL A 36 -16.417 -6.347 4.491 1.00 0.00 N ATOM 558 CA VAL A 36 -15.387 -6.110 3.487 1.00 0.00 C ATOM 559 C VAL A 36 -15.189 -7.336 2.603 1.00 0.00 C ATOM 560 O VAL A 36 -14.651 -8.351 3.043 1.00 0.00 O ATOM 561 CB VAL A 36 -14.041 -5.740 4.140 1.00 0.00 C ATOM 562 CG1 VAL A 36 -14.021 -4.268 4.523 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.779 -6.618 5.355 1.00 0.00 C ATOM 0 H VAL A 36 -16.269 -7.182 5.058 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.728 -5.275 2.875 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.245 -5.914 3.416 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.063 -4.025 4.983 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.161 -3.658 3.631 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.825 -4.065 5.231 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -12.824 -6.343 5.804 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.577 -6.477 6.084 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.748 -7.664 5.048 1.00 0.00 H new ATOM 573 N ALA A 37 -15.629 -7.234 1.353 1.00 0.00 N ATOM 574 CA ALA A 37 -15.498 -8.334 0.405 1.00 0.00 C ATOM 575 C ALA A 37 -14.293 -8.133 -0.508 1.00 0.00 C ATOM 576 O ALA A 37 -13.636 -9.095 -0.904 1.00 0.00 O ATOM 577 CB ALA A 37 -16.769 -8.474 -0.419 1.00 0.00 C ATOM 0 H ALA A 37 -16.079 -6.401 0.973 1.00 0.00 H new ATOM 0 HA ALA A 37 -15.342 -9.252 0.972 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.657 -9.299 -1.123 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.612 -8.673 0.243 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -16.950 -7.550 -0.969 1.00 0.00 H new ATOM 583 N ARG A 38 -14.011 -6.877 -0.837 1.00 0.00 N ATOM 584 CA ARG A 38 -12.886 -6.550 -1.705 1.00 0.00 C ATOM 585 C ARG A 38 -12.215 -5.253 -1.261 1.00 0.00 C ATOM 586 O ARG A 38 -12.722 -4.546 -0.390 1.00 0.00 O ATOM 587 CB ARG A 38 -13.353 -6.422 -3.156 1.00 0.00 C ATOM 588 CG ARG A 38 -14.359 -5.304 -3.376 1.00 0.00 C ATOM 589 CD ARG A 38 -15.053 -5.437 -4.723 1.00 0.00 C ATOM 590 NE ARG A 38 -16.147 -6.403 -4.682 1.00 0.00 N ATOM 591 CZ ARG A 38 -17.145 -6.422 -5.559 1.00 0.00 C ATOM 592 NH1 ARG A 38 -17.186 -5.530 -6.539 1.00 0.00 N ATOM 593 NH2 ARG A 38 -18.103 -7.334 -5.456 1.00 0.00 N ATOM 0 H ARG A 38 -14.545 -6.070 -0.516 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.159 -7.359 -1.634 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.486 -6.250 -3.794 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.798 -7.366 -3.470 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -15.103 -5.320 -2.579 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.852 -4.341 -3.320 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -15.439 -4.465 -5.029 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -14.327 -5.743 -5.476 1.00 0.00 H new ATOM 0 HE ARG A 38 -16.145 -7.102 -3.939 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -16.451 -4.828 -6.621 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -17.953 -5.546 -7.211 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -18.074 -8.021 -4.703 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -18.869 -7.348 -6.130 1.00 0.00 H new ATOM 607 N VAL A 39 -11.071 -4.947 -1.864 1.00 0.00 N ATOM 608 CA VAL A 39 -10.331 -3.736 -1.530 1.00 0.00 C ATOM 609 C VAL A 39 -11.247 -2.518 -1.517 1.00 0.00 C ATOM 610 O VAL A 39 -11.242 -1.735 -0.568 1.00 0.00 O ATOM 611 CB VAL A 39 -9.182 -3.489 -2.527 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.432 -2.214 -2.171 1.00 0.00 C ATOM 613 CG2 VAL A 39 -8.239 -4.681 -2.559 1.00 0.00 C ATOM 0 H VAL A 39 -10.636 -5.521 -2.586 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.914 -3.884 -0.534 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.608 -3.366 -3.523 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.624 -2.055 -2.886 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.118 -1.367 -2.205 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.016 -2.305 -1.168 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.434 -4.489 -3.268 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.818 -4.839 -1.566 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.788 -5.571 -2.866 1.00 0.00 H new ATOM 623 N ALA A 40 -12.036 -2.365 -2.576 1.00 0.00 N ATOM 624 CA ALA A 40 -12.961 -1.243 -2.684 1.00 0.00 C ATOM 625 C ALA A 40 -13.747 -1.054 -1.391 1.00 0.00 C ATOM 626 O ALA A 40 -14.006 0.074 -0.971 1.00 0.00 O ATOM 627 CB ALA A 40 -13.909 -1.453 -3.855 1.00 0.00 C ATOM 0 H ALA A 40 -12.053 -3.004 -3.371 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.379 -0.338 -2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.594 -0.608 -3.924 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.335 -1.531 -4.778 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.478 -2.370 -3.703 1.00 0.00 H new ATOM 633 N ASP A 41 -14.125 -2.163 -0.767 1.00 0.00 N ATOM 634 CA ASP A 41 -14.883 -2.120 0.479 1.00 0.00 C ATOM 635 C ASP A 41 -13.990 -1.706 1.643 1.00 0.00 C ATOM 636 O ASP A 41 -14.421 -0.990 2.546 1.00 0.00 O ATOM 637 CB ASP A 41 -15.517 -3.482 0.764 1.00 0.00 C ATOM 638 CG ASP A 41 -16.832 -3.674 0.035 1.00 0.00 C ATOM 639 OD1 ASP A 41 -17.834 -3.050 0.445 1.00 0.00 O ATOM 640 OD2 ASP A 41 -16.859 -4.445 -0.946 1.00 0.00 O ATOM 0 H ASP A 41 -13.919 -3.104 -1.103 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.674 -1.378 0.369 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.824 -4.270 0.470 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.681 -3.585 1.837 1.00 0.00 H new ATOM 645 N ALA A 42 -12.741 -2.163 1.617 1.00 0.00 N ATOM 646 CA ALA A 42 -11.787 -1.840 2.670 1.00 0.00 C ATOM 647 C ALA A 42 -11.152 -0.474 2.436 1.00 0.00 C ATOM 648 O ALA A 42 -10.524 0.091 3.332 1.00 0.00 O ATOM 649 CB ALA A 42 -10.714 -2.916 2.757 1.00 0.00 C ATOM 0 H ALA A 42 -12.367 -2.758 0.878 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.326 -1.802 3.616 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.008 -2.662 3.548 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.179 -3.876 2.980 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.186 -2.981 1.806 1.00 0.00 H new ATOM 655 N ILE A 43 -11.319 0.051 1.226 1.00 0.00 N ATOM 656 CA ILE A 43 -10.763 1.351 0.874 1.00 0.00 C ATOM 657 C ILE A 43 -11.049 2.383 1.960 1.00 0.00 C ATOM 658 O ILE A 43 -10.142 2.989 2.531 1.00 0.00 O ATOM 659 CB ILE A 43 -11.325 1.862 -0.465 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.448 1.387 -1.625 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.424 3.379 -0.455 1.00 0.00 C ATOM 662 CD1 ILE A 43 -10.961 1.813 -2.983 1.00 0.00 C ATOM 0 H ILE A 43 -11.835 -0.405 0.473 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.686 1.217 0.777 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.327 1.454 -0.600 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.438 1.774 -1.489 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.379 0.300 -1.596 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -11.823 3.724 -1.409 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.086 3.695 0.351 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.434 3.807 -0.300 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.291 1.442 -3.758 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -11.959 1.404 -3.140 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -11.004 2.901 -3.031 1.00 0.00 H new ATOM 674 N PRO A 44 -12.342 2.589 2.254 1.00 0.00 N ATOM 675 CA PRO A 44 -12.779 3.546 3.275 1.00 0.00 C ATOM 676 C PRO A 44 -12.430 3.088 4.687 1.00 0.00 C ATOM 677 O PRO A 44 -12.087 3.900 5.547 1.00 0.00 O ATOM 678 CB PRO A 44 -14.297 3.594 3.089 1.00 0.00 C ATOM 679 CG PRO A 44 -14.647 2.281 2.478 1.00 0.00 C ATOM 680 CD PRO A 44 -13.476 1.903 1.613 1.00 0.00 C ATOM 0 HA PRO A 44 -12.291 4.514 3.162 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.808 3.736 4.041 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.590 4.422 2.443 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.825 1.528 3.246 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.560 2.356 1.888 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.329 0.823 1.586 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.615 2.232 0.583 1.00 0.00 H new ATOM 688 N TYR A 45 -12.518 1.783 4.919 1.00 0.00 N ATOM 689 CA TYR A 45 -12.213 1.217 6.228 1.00 0.00 C ATOM 690 C TYR A 45 -10.706 1.168 6.462 1.00 0.00 C ATOM 691 O TYR A 45 -10.241 0.622 7.463 1.00 0.00 O ATOM 692 CB TYR A 45 -12.807 -0.187 6.350 1.00 0.00 C ATOM 693 CG TYR A 45 -14.278 -0.255 6.009 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.191 0.601 6.612 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.755 -1.175 5.083 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.536 0.541 6.304 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.099 -1.240 4.769 1.00 0.00 C ATOM 698 CZ TYR A 45 -16.985 -0.380 5.382 1.00 0.00 C ATOM 699 OH TYR A 45 -18.325 -0.442 5.072 1.00 0.00 O ATOM 0 H TYR A 45 -12.798 1.097 4.218 1.00 0.00 H new ATOM 0 HA TYR A 45 -12.659 1.859 6.987 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.259 -0.862 5.693 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.662 -0.546 7.369 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -14.843 1.325 7.334 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.064 -1.850 4.601 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.233 1.213 6.783 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.454 -1.961 4.047 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.474 -1.144 4.405 1.00 0.00 H new ATOM 709 N CYS A 46 -9.950 1.742 5.532 1.00 0.00 N ATOM 710 CA CYS A 46 -8.496 1.764 5.636 1.00 0.00 C ATOM 711 C CYS A 46 -7.979 3.196 5.726 1.00 0.00 C ATOM 712 O CYS A 46 -7.056 3.487 6.486 1.00 0.00 O ATOM 713 CB CYS A 46 -7.868 1.056 4.435 1.00 0.00 C ATOM 714 SG CYS A 46 -7.704 -0.733 4.635 1.00 0.00 S ATOM 0 H CYS A 46 -10.320 2.198 4.698 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.213 1.237 6.547 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.473 1.258 3.551 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.882 1.482 4.251 1.00 0.00 H new ATOM 0 HG CYS A 46 -6.950 -0.987 5.663 1.00 0.00 H new ATOM 720 N SER A 47 -8.580 4.086 4.941 1.00 0.00 N ATOM 721 CA SER A 47 -8.176 5.487 4.928 1.00 0.00 C ATOM 722 C SER A 47 -7.732 5.939 6.316 1.00 0.00 C ATOM 723 O SER A 47 -6.789 6.716 6.456 1.00 0.00 O ATOM 724 CB SER A 47 -9.328 6.367 4.438 1.00 0.00 C ATOM 725 OG SER A 47 -10.386 6.392 5.380 1.00 0.00 O ATOM 0 H SER A 47 -9.347 3.862 4.307 1.00 0.00 H new ATOM 0 HA SER A 47 -7.333 5.589 4.245 1.00 0.00 H new ATOM 0 HB2 SER A 47 -8.967 7.381 4.265 1.00 0.00 H new ATOM 0 HB3 SER A 47 -9.696 5.992 3.483 1.00 0.00 H new ATOM 0 HG SER A 47 -10.880 5.547 5.339 1.00 0.00 H new ATOM 731 N SER A 48 -8.419 5.443 7.340 1.00 0.00 N ATOM 732 CA SER A 48 -8.100 5.797 8.719 1.00 0.00 C ATOM 733 C SER A 48 -6.702 5.312 9.094 1.00 0.00 C ATOM 734 O SER A 48 -5.823 6.110 9.418 1.00 0.00 O ATOM 735 CB SER A 48 -9.133 5.199 9.674 1.00 0.00 C ATOM 736 OG SER A 48 -10.448 5.581 9.308 1.00 0.00 O ATOM 0 H SER A 48 -9.200 4.795 7.241 1.00 0.00 H new ATOM 0 HA SER A 48 -8.124 6.883 8.804 1.00 0.00 H new ATOM 0 HB2 SER A 48 -9.052 4.112 9.668 1.00 0.00 H new ATOM 0 HB3 SER A 48 -8.925 5.529 10.692 1.00 0.00 H new ATOM 0 HG SER A 48 -11.090 5.184 9.933 1.00 0.00 H new ATOM 742 N ASP A 49 -6.507 3.999 9.047 1.00 0.00 N ATOM 743 CA ASP A 49 -5.217 3.406 9.380 1.00 0.00 C ATOM 744 C ASP A 49 -4.116 3.954 8.477 1.00 0.00 C ATOM 745 O ASP A 49 -3.001 4.213 8.929 1.00 0.00 O ATOM 746 CB ASP A 49 -5.285 1.883 9.255 1.00 0.00 C ATOM 747 CG ASP A 49 -6.273 1.266 10.226 1.00 0.00 C ATOM 748 OD1 ASP A 49 -7.371 1.836 10.396 1.00 0.00 O ATOM 749 OD2 ASP A 49 -5.949 0.213 10.814 1.00 0.00 O ATOM 0 H ASP A 49 -7.225 3.325 8.782 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.980 3.669 10.411 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.567 1.617 8.236 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.295 1.462 9.432 1.00 0.00 H new ATOM 754 N TRP A 50 -4.438 4.128 7.201 1.00 0.00 N ATOM 755 CA TRP A 50 -3.476 4.644 6.234 1.00 0.00 C ATOM 756 C TRP A 50 -2.968 6.019 6.654 1.00 0.00 C ATOM 757 O TRP A 50 -1.772 6.302 6.566 1.00 0.00 O ATOM 758 CB TRP A 50 -4.111 4.724 4.845 1.00 0.00 C ATOM 759 CG TRP A 50 -3.198 5.302 3.807 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.279 6.543 3.242 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.065 4.661 3.208 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.267 6.711 2.329 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.508 5.573 2.290 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.467 3.407 3.361 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.383 5.267 1.529 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.351 3.106 2.604 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.182 4.032 1.698 1.00 0.00 C ATOM 0 H TRP A 50 -5.357 3.920 6.812 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.629 3.959 6.199 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.416 3.725 4.535 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.015 5.330 4.901 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -4.029 7.283 3.479 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.107 7.549 1.770 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.870 2.687 4.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 0.029 5.979 0.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.119 2.140 2.713 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.056 3.766 1.122 1.00 0.00 H new ATOM 778 N ALA A 51 -3.881 6.869 7.110 1.00 0.00 N ATOM 779 CA ALA A 51 -3.523 8.214 7.545 1.00 0.00 C ATOM 780 C ALA A 51 -2.535 8.170 8.707 1.00 0.00 C ATOM 781 O ALA A 51 -1.801 9.129 8.948 1.00 0.00 O ATOM 782 CB ALA A 51 -4.771 8.990 7.941 1.00 0.00 C ATOM 0 H ALA A 51 -4.874 6.651 7.188 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.041 8.723 6.710 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.489 9.992 8.264 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.443 9.060 7.086 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.276 8.474 8.758 1.00 0.00 H new ATOM 788 N LEU A 52 -2.522 7.052 9.424 1.00 0.00 N ATOM 789 CA LEU A 52 -1.624 6.884 10.561 1.00 0.00 C ATOM 790 C LEU A 52 -0.211 6.551 10.094 1.00 0.00 C ATOM 791 O LEU A 52 0.772 6.931 10.734 1.00 0.00 O ATOM 792 CB LEU A 52 -2.141 5.779 11.485 1.00 0.00 C ATOM 793 CG LEU A 52 -3.560 5.965 12.025 1.00 0.00 C ATOM 794 CD1 LEU A 52 -4.055 4.682 12.676 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.607 7.120 13.013 1.00 0.00 C ATOM 0 H LEU A 52 -3.123 6.249 9.238 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.593 7.825 11.111 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.100 4.833 10.945 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.460 5.693 12.332 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.219 6.202 11.190 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.066 4.833 13.055 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.059 3.878 11.940 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.395 4.414 13.501 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.624 7.238 13.387 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.936 6.913 13.846 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.295 8.038 12.515 1.00 0.00 H new ATOM 807 N LEU A 53 -0.114 5.842 8.976 1.00 0.00 N ATOM 808 CA LEU A 53 1.180 5.460 8.420 1.00 0.00 C ATOM 809 C LEU A 53 2.088 6.676 8.269 1.00 0.00 C ATOM 810 O LEU A 53 1.614 7.799 8.089 1.00 0.00 O ATOM 811 CB LEU A 53 0.995 4.775 7.065 1.00 0.00 C ATOM 812 CG LEU A 53 0.700 3.276 7.105 1.00 0.00 C ATOM 813 CD1 LEU A 53 0.096 2.815 5.788 1.00 0.00 C ATOM 814 CD2 LEU A 53 1.966 2.493 7.417 1.00 0.00 C ATOM 0 H LEU A 53 -0.916 5.519 8.435 1.00 0.00 H new ATOM 0 HA LEU A 53 1.652 4.761 9.111 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.180 5.271 6.538 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.898 4.931 6.475 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.024 3.088 7.898 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.107 1.745 5.836 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.834 3.353 5.606 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.796 3.016 4.977 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.738 1.427 7.442 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.713 2.687 6.647 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.356 2.803 8.386 1.00 0.00 H new ATOM 826 N ARG A 54 3.394 6.446 8.340 1.00 0.00 N ATOM 827 CA ARG A 54 4.369 7.523 8.211 1.00 0.00 C ATOM 828 C ARG A 54 4.840 7.657 6.765 1.00 0.00 C ATOM 829 O ARG A 54 4.666 6.744 5.959 1.00 0.00 O ATOM 830 CB ARG A 54 5.566 7.270 9.128 1.00 0.00 C ATOM 831 CG ARG A 54 5.177 6.942 10.560 1.00 0.00 C ATOM 832 CD ARG A 54 6.347 7.137 11.513 1.00 0.00 C ATOM 833 NE ARG A 54 7.153 5.926 11.643 1.00 0.00 N ATOM 834 CZ ARG A 54 8.210 5.831 12.443 1.00 0.00 C ATOM 835 NH1 ARG A 54 8.585 6.867 13.178 1.00 0.00 N ATOM 836 NH2 ARG A 54 8.895 4.695 12.506 1.00 0.00 N ATOM 0 H ARG A 54 3.803 5.523 8.486 1.00 0.00 H new ATOM 0 HA ARG A 54 3.886 8.455 8.507 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.156 6.448 8.723 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.206 8.152 9.127 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.346 7.577 10.867 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.828 5.911 10.617 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.974 7.953 11.155 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.971 7.430 12.493 1.00 0.00 H new ATOM 0 HE ARG A 54 6.891 5.110 11.090 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.062 7.741 13.131 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.397 6.790 13.791 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.610 3.895 11.940 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.706 4.622 13.120 1.00 0.00 H new ATOM 850 N GLU A 55 5.439 8.801 6.447 1.00 0.00 N ATOM 851 CA GLU A 55 5.934 9.054 5.100 1.00 0.00 C ATOM 852 C GLU A 55 6.784 7.887 4.604 1.00 0.00 C ATOM 853 O GLU A 55 6.596 7.398 3.491 1.00 0.00 O ATOM 854 CB GLU A 55 6.755 10.346 5.067 1.00 0.00 C ATOM 855 CG GLU A 55 7.338 10.663 3.701 1.00 0.00 C ATOM 856 CD GLU A 55 7.820 12.096 3.591 1.00 0.00 C ATOM 857 OE1 GLU A 55 6.975 12.992 3.383 1.00 0.00 O ATOM 858 OE2 GLU A 55 9.043 12.321 3.712 1.00 0.00 O ATOM 0 H GLU A 55 5.593 9.566 7.104 1.00 0.00 H new ATOM 0 HA GLU A 55 5.073 9.162 4.440 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.123 11.176 5.384 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.567 10.269 5.790 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.169 9.987 3.499 1.00 0.00 H new ATOM 0 HG3 GLU A 55 6.584 10.478 2.936 1.00 0.00 H new ATOM 865 N GLU A 56 7.718 7.446 5.440 1.00 0.00 N ATOM 866 CA GLU A 56 8.597 6.337 5.086 1.00 0.00 C ATOM 867 C GLU A 56 7.787 5.107 4.688 1.00 0.00 C ATOM 868 O GLU A 56 8.074 4.462 3.680 1.00 0.00 O ATOM 869 CB GLU A 56 9.521 5.997 6.257 1.00 0.00 C ATOM 870 CG GLU A 56 10.459 7.128 6.642 1.00 0.00 C ATOM 871 CD GLU A 56 11.732 7.137 5.819 1.00 0.00 C ATOM 872 OE1 GLU A 56 12.651 6.355 6.137 1.00 0.00 O ATOM 873 OE2 GLU A 56 11.807 7.927 4.854 1.00 0.00 O ATOM 0 H GLU A 56 7.886 7.839 6.366 1.00 0.00 H new ATOM 0 HA GLU A 56 9.202 6.643 4.233 1.00 0.00 H new ATOM 0 HB2 GLU A 56 8.914 5.730 7.122 1.00 0.00 H new ATOM 0 HB3 GLU A 56 10.112 5.118 5.999 1.00 0.00 H new ATOM 0 HG2 GLU A 56 9.944 8.080 6.517 1.00 0.00 H new ATOM 0 HG3 GLU A 56 10.714 7.039 7.698 1.00 0.00 H new ATOM 880 N GLU A 57 6.775 4.787 5.488 1.00 0.00 N ATOM 881 CA GLU A 57 5.925 3.634 5.220 1.00 0.00 C ATOM 882 C GLU A 57 5.250 3.760 3.857 1.00 0.00 C ATOM 883 O GLU A 57 5.355 2.870 3.013 1.00 0.00 O ATOM 884 CB GLU A 57 4.866 3.486 6.315 1.00 0.00 C ATOM 885 CG GLU A 57 5.444 3.446 7.719 1.00 0.00 C ATOM 886 CD GLU A 57 6.529 2.398 7.874 1.00 0.00 C ATOM 887 OE1 GLU A 57 6.488 1.390 7.137 1.00 0.00 O ATOM 888 OE2 GLU A 57 7.418 2.585 8.730 1.00 0.00 O ATOM 0 H GLU A 57 6.524 5.310 6.327 1.00 0.00 H new ATOM 0 HA GLU A 57 6.555 2.745 5.213 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.164 4.316 6.244 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.298 2.572 6.139 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.852 4.426 7.968 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.644 3.244 8.431 1.00 0.00 H new ATOM 895 N LYS A 58 4.555 4.873 3.649 1.00 0.00 N ATOM 896 CA LYS A 58 3.862 5.120 2.391 1.00 0.00 C ATOM 897 C LYS A 58 4.796 4.899 1.204 1.00 0.00 C ATOM 898 O LYS A 58 4.438 4.223 0.239 1.00 0.00 O ATOM 899 CB LYS A 58 3.309 6.546 2.360 1.00 0.00 C ATOM 900 CG LYS A 58 2.358 6.855 3.503 1.00 0.00 C ATOM 901 CD LYS A 58 1.533 8.100 3.222 1.00 0.00 C ATOM 902 CE LYS A 58 0.295 8.158 4.104 1.00 0.00 C ATOM 903 NZ LYS A 58 -0.410 9.464 3.984 1.00 0.00 N ATOM 0 H LYS A 58 4.457 5.619 4.337 1.00 0.00 H new ATOM 0 HA LYS A 58 3.034 4.415 2.316 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.141 7.250 2.390 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.791 6.705 1.414 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.694 6.006 3.664 1.00 0.00 H new ATOM 0 HG3 LYS A 58 2.926 6.994 4.423 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.143 8.988 3.390 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.235 8.112 2.174 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.385 7.352 3.829 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.581 7.994 5.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.248 9.464 4.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.230 10.232 4.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.706 9.610 2.998 1.00 0.00 H new ATOM 917 N GLU A 59 5.992 5.473 1.283 1.00 0.00 N ATOM 918 CA GLU A 59 6.976 5.338 0.215 1.00 0.00 C ATOM 919 C GLU A 59 7.315 3.870 -0.029 1.00 0.00 C ATOM 920 O GLU A 59 7.350 3.410 -1.171 1.00 0.00 O ATOM 921 CB GLU A 59 8.247 6.115 0.561 1.00 0.00 C ATOM 922 CG GLU A 59 9.237 6.205 -0.588 1.00 0.00 C ATOM 923 CD GLU A 59 10.435 7.075 -0.261 1.00 0.00 C ATOM 924 OE1 GLU A 59 10.327 8.311 -0.407 1.00 0.00 O ATOM 925 OE2 GLU A 59 11.479 6.521 0.143 1.00 0.00 O ATOM 0 H GLU A 59 6.303 6.036 2.075 1.00 0.00 H new ATOM 0 HA GLU A 59 6.544 5.750 -0.697 1.00 0.00 H new ATOM 0 HB2 GLU A 59 7.973 7.123 0.873 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.734 5.639 1.412 1.00 0.00 H new ATOM 0 HG2 GLU A 59 9.580 5.203 -0.846 1.00 0.00 H new ATOM 0 HG3 GLU A 59 8.732 6.605 -1.467 1.00 0.00 H new ATOM 932 N LYS A 60 7.565 3.139 1.052 1.00 0.00 N ATOM 933 CA LYS A 60 7.902 1.724 0.958 1.00 0.00 C ATOM 934 C LYS A 60 6.831 0.959 0.185 1.00 0.00 C ATOM 935 O LYS A 60 7.133 0.243 -0.769 1.00 0.00 O ATOM 936 CB LYS A 60 8.063 1.122 2.356 1.00 0.00 C ATOM 937 CG LYS A 60 8.152 -0.394 2.360 1.00 0.00 C ATOM 938 CD LYS A 60 8.067 -0.954 3.769 1.00 0.00 C ATOM 939 CE LYS A 60 8.154 -2.473 3.772 1.00 0.00 C ATOM 940 NZ LYS A 60 7.919 -3.040 5.129 1.00 0.00 N ATOM 0 H LYS A 60 7.540 3.504 2.004 1.00 0.00 H new ATOM 0 HA LYS A 60 8.846 1.637 0.420 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.962 1.531 2.817 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.219 1.429 2.974 1.00 0.00 H new ATOM 0 HG2 LYS A 60 7.346 -0.808 1.754 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.090 -0.705 1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.874 -0.541 4.375 1.00 0.00 H new ATOM 0 HD3 LYS A 60 7.130 -0.641 4.230 1.00 0.00 H new ATOM 0 HE2 LYS A 60 7.420 -2.880 3.076 1.00 0.00 H new ATOM 0 HE3 LYS A 60 9.137 -2.781 3.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 7.987 -4.077 5.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 8.635 -2.672 5.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 6.971 -2.768 5.460 1.00 0.00 H new ATOM 954 N TYR A 61 5.580 1.120 0.602 1.00 0.00 N ATOM 955 CA TYR A 61 4.464 0.445 -0.051 1.00 0.00 C ATOM 956 C TYR A 61 4.400 0.806 -1.532 1.00 0.00 C ATOM 957 O TYR A 61 4.181 -0.055 -2.384 1.00 0.00 O ATOM 958 CB TYR A 61 3.147 0.813 0.632 1.00 0.00 C ATOM 959 CG TYR A 61 2.809 -0.070 1.812 1.00 0.00 C ATOM 960 CD1 TYR A 61 3.303 0.211 3.079 1.00 0.00 C ATOM 961 CD2 TYR A 61 1.996 -1.186 1.658 1.00 0.00 C ATOM 962 CE1 TYR A 61 2.998 -0.594 4.160 1.00 0.00 C ATOM 963 CE2 TYR A 61 1.684 -1.996 2.733 1.00 0.00 C ATOM 964 CZ TYR A 61 2.187 -1.696 3.982 1.00 0.00 C ATOM 965 OH TYR A 61 1.880 -2.501 5.055 1.00 0.00 O ATOM 0 H TYR A 61 5.313 1.712 1.389 1.00 0.00 H new ATOM 0 HA TYR A 61 4.622 -0.630 0.036 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.198 1.849 0.967 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.340 0.754 -0.098 1.00 0.00 H new ATOM 0 HD1 TYR A 61 3.937 1.074 3.222 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.601 -1.424 0.681 1.00 0.00 H new ATOM 0 HE1 TYR A 61 3.392 -0.362 5.138 1.00 0.00 H new ATOM 0 HE2 TYR A 61 1.050 -2.859 2.596 1.00 0.00 H new ATOM 0 HH TYR A 61 1.298 -3.232 4.759 1.00 0.00 H new ATOM 975 N ALA A 62 4.595 2.087 -1.831 1.00 0.00 N ATOM 976 CA ALA A 62 4.563 2.563 -3.208 1.00 0.00 C ATOM 977 C ALA A 62 5.703 1.963 -4.024 1.00 0.00 C ATOM 978 O ALA A 62 5.512 1.561 -5.172 1.00 0.00 O ATOM 979 CB ALA A 62 4.630 4.083 -3.242 1.00 0.00 C ATOM 0 H ALA A 62 4.777 2.813 -1.138 1.00 0.00 H new ATOM 0 HA ALA A 62 3.623 2.241 -3.656 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.605 4.425 -4.277 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.778 4.497 -2.702 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.555 4.417 -2.771 1.00 0.00 H new ATOM 985 N GLU A 63 6.887 1.905 -3.423 1.00 0.00 N ATOM 986 CA GLU A 63 8.057 1.355 -4.096 1.00 0.00 C ATOM 987 C GLU A 63 7.826 -0.102 -4.487 1.00 0.00 C ATOM 988 O GLU A 63 7.971 -0.474 -5.651 1.00 0.00 O ATOM 989 CB GLU A 63 9.290 1.463 -3.196 1.00 0.00 C ATOM 990 CG GLU A 63 10.606 1.343 -3.946 1.00 0.00 C ATOM 991 CD GLU A 63 11.771 1.016 -3.033 1.00 0.00 C ATOM 992 OE1 GLU A 63 12.244 1.928 -2.324 1.00 0.00 O ATOM 993 OE2 GLU A 63 12.208 -0.154 -3.027 1.00 0.00 O ATOM 0 H GLU A 63 7.061 2.232 -2.473 1.00 0.00 H new ATOM 0 HA GLU A 63 8.227 1.934 -5.003 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.265 2.420 -2.674 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.243 0.684 -2.435 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.517 0.567 -4.707 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.809 2.279 -4.467 1.00 0.00 H new ATOM 1000 N MET A 64 7.467 -0.922 -3.504 1.00 0.00 N ATOM 1001 CA MET A 64 7.215 -2.338 -3.745 1.00 0.00 C ATOM 1002 C MET A 64 6.104 -2.526 -4.772 1.00 0.00 C ATOM 1003 O MET A 64 6.125 -3.473 -5.558 1.00 0.00 O ATOM 1004 CB MET A 64 6.841 -3.040 -2.438 1.00 0.00 C ATOM 1005 CG MET A 64 5.563 -2.511 -1.808 1.00 0.00 C ATOM 1006 SD MET A 64 4.714 -3.752 -0.814 1.00 0.00 S ATOM 1007 CE MET A 64 4.949 -3.087 0.833 1.00 0.00 C ATOM 0 H MET A 64 7.344 -0.630 -2.534 1.00 0.00 H new ATOM 0 HA MET A 64 8.129 -2.782 -4.140 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.728 -4.107 -2.628 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.660 -2.928 -1.728 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.800 -1.650 -1.183 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.894 -2.160 -2.593 1.00 0.00 H new ATOM 0 HE1 MET A 64 5.163 -3.900 1.527 1.00 0.00 H new ATOM 0 HE2 MET A 64 5.784 -2.386 0.827 1.00 0.00 H new ATOM 0 HE3 MET A 64 4.043 -2.569 1.149 1.00 0.00 H new ATOM 1017 N ALA A 65 5.134 -1.617 -4.762 1.00 0.00 N ATOM 1018 CA ALA A 65 4.015 -1.681 -5.693 1.00 0.00 C ATOM 1019 C ALA A 65 4.478 -1.434 -7.125 1.00 0.00 C ATOM 1020 O ALA A 65 4.129 -2.182 -8.038 1.00 0.00 O ATOM 1021 CB ALA A 65 2.943 -0.675 -5.302 1.00 0.00 C ATOM 0 H ALA A 65 5.101 -0.827 -4.118 1.00 0.00 H new ATOM 0 HA ALA A 65 3.591 -2.684 -5.643 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.114 -0.735 -6.007 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.583 -0.899 -4.298 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.363 0.330 -5.321 1.00 0.00 H new ATOM 1027 N ARG A 66 5.266 -0.380 -7.314 1.00 0.00 N ATOM 1028 CA ARG A 66 5.775 -0.034 -8.635 1.00 0.00 C ATOM 1029 C ARG A 66 6.643 -1.156 -9.195 1.00 0.00 C ATOM 1030 O ARG A 66 6.480 -1.564 -10.345 1.00 0.00 O ATOM 1031 CB ARG A 66 6.582 1.265 -8.569 1.00 0.00 C ATOM 1032 CG ARG A 66 5.724 2.507 -8.390 1.00 0.00 C ATOM 1033 CD ARG A 66 6.577 3.754 -8.224 1.00 0.00 C ATOM 1034 NE ARG A 66 7.372 3.714 -6.999 1.00 0.00 N ATOM 1035 CZ ARG A 66 7.853 4.799 -6.400 1.00 0.00 C ATOM 1036 NH1 ARG A 66 7.619 6.001 -6.909 1.00 0.00 N ATOM 1037 NH2 ARG A 66 8.567 4.681 -5.288 1.00 0.00 N ATOM 0 H ARG A 66 5.565 0.249 -6.569 1.00 0.00 H new ATOM 0 HA ARG A 66 4.923 0.108 -9.299 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.290 1.201 -7.743 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.167 1.366 -9.483 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.069 2.625 -9.253 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.083 2.385 -7.517 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.240 3.857 -9.083 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.934 4.634 -8.210 1.00 0.00 H new ATOM 0 HE ARG A 66 7.569 2.805 -6.581 1.00 0.00 H new ATOM 0 HH11 ARG A 66 7.069 6.095 -7.763 1.00 0.00 H new ATOM 0 HH12 ARG A 66 7.989 6.831 -6.447 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.747 3.758 -4.893 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.936 5.513 -4.828 1.00 0.00 H new ATOM 1051 N GLU A 67 7.564 -1.651 -8.374 1.00 0.00 N ATOM 1052 CA GLU A 67 8.458 -2.726 -8.790 1.00 0.00 C ATOM 1053 C GLU A 67 7.667 -3.973 -9.173 1.00 0.00 C ATOM 1054 O GLU A 67 7.984 -4.643 -10.156 1.00 0.00 O ATOM 1055 CB GLU A 67 9.444 -3.060 -7.668 1.00 0.00 C ATOM 1056 CG GLU A 67 10.340 -1.895 -7.279 1.00 0.00 C ATOM 1057 CD GLU A 67 10.964 -1.213 -8.481 1.00 0.00 C ATOM 1058 OE1 GLU A 67 11.264 -1.912 -9.471 1.00 0.00 O ATOM 1059 OE2 GLU A 67 11.152 0.021 -8.432 1.00 0.00 O ATOM 0 H GLU A 67 7.711 -1.326 -7.418 1.00 0.00 H new ATOM 0 HA GLU A 67 9.013 -2.386 -9.664 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.886 -3.387 -6.791 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.067 -3.898 -7.980 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.758 -1.167 -6.714 1.00 0.00 H new ATOM 0 HG3 GLU A 67 11.130 -2.253 -6.619 1.00 0.00 H new ATOM 1066 N TRP A 68 6.639 -4.279 -8.391 1.00 0.00 N ATOM 1067 CA TRP A 68 5.802 -5.446 -8.648 1.00 0.00 C ATOM 1068 C TRP A 68 5.080 -5.314 -9.984 1.00 0.00 C ATOM 1069 O TRP A 68 5.023 -6.264 -10.766 1.00 0.00 O ATOM 1070 CB TRP A 68 4.786 -5.628 -7.521 1.00 0.00 C ATOM 1071 CG TRP A 68 3.680 -6.579 -7.867 1.00 0.00 C ATOM 1072 CD1 TRP A 68 3.736 -7.943 -7.849 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.353 -6.236 -8.284 1.00 0.00 C ATOM 1074 NE1 TRP A 68 2.525 -8.470 -8.230 1.00 0.00 N ATOM 1075 CE2 TRP A 68 1.660 -7.443 -8.501 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.684 -5.027 -8.492 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.331 -7.473 -8.918 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.366 -5.059 -8.906 1.00 0.00 C ATOM 1079 CH2 TRP A 68 -0.299 -6.274 -9.115 1.00 0.00 C ATOM 0 H TRP A 68 6.364 -3.735 -7.573 1.00 0.00 H new ATOM 0 HA TRP A 68 6.448 -6.323 -8.690 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.302 -5.990 -6.631 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.356 -4.659 -7.268 1.00 0.00 H new ATOM 0 HD1 TRP A 68 4.605 -8.523 -7.575 1.00 0.00 H new ATOM 0 HE1 TRP A 68 2.306 -9.464 -8.300 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.188 -4.085 -8.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -0.184 -8.409 -9.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.161 -4.131 -9.071 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.330 -6.264 -9.438 1.00 0.00 H new ATOM 1090 N ARG A 69 4.531 -4.132 -10.242 1.00 0.00 N ATOM 1091 CA ARG A 69 3.812 -3.877 -11.484 1.00 0.00 C ATOM 1092 C ARG A 69 4.739 -4.022 -12.688 1.00 0.00 C ATOM 1093 O ARG A 69 4.348 -4.561 -13.723 1.00 0.00 O ATOM 1094 CB ARG A 69 3.199 -2.476 -11.465 1.00 0.00 C ATOM 1095 CG ARG A 69 1.817 -2.424 -10.836 1.00 0.00 C ATOM 1096 CD ARG A 69 0.724 -2.642 -11.870 1.00 0.00 C ATOM 1097 NE ARG A 69 0.753 -1.626 -12.919 1.00 0.00 N ATOM 1098 CZ ARG A 69 0.228 -0.414 -12.782 1.00 0.00 C ATOM 1099 NH1 ARG A 69 -0.362 -0.067 -11.646 1.00 0.00 N ATOM 1100 NH2 ARG A 69 0.294 0.456 -13.782 1.00 0.00 N ATOM 0 H ARG A 69 4.570 -3.335 -9.607 1.00 0.00 H new ATOM 0 HA ARG A 69 3.014 -4.614 -11.570 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.863 -1.806 -10.919 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.138 -2.102 -12.487 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.741 -3.185 -10.059 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.673 -1.458 -10.351 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.840 -3.629 -12.318 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.249 -2.628 -11.378 1.00 0.00 H new ATOM 0 HE ARG A 69 1.201 -1.860 -13.805 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.413 -0.732 -10.874 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -0.764 0.865 -11.544 1.00 0.00 H new ATOM 0 HH21 ARG A 69 0.748 0.194 -14.657 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -0.110 1.387 -13.676 1.00 0.00 H new ATOM 1114 N ALA A 70 5.967 -3.537 -12.544 1.00 0.00 N ATOM 1115 CA ALA A 70 6.950 -3.615 -13.618 1.00 0.00 C ATOM 1116 C ALA A 70 7.332 -5.062 -13.910 1.00 0.00 C ATOM 1117 O ALA A 70 7.336 -5.492 -15.063 1.00 0.00 O ATOM 1118 CB ALA A 70 8.185 -2.802 -13.263 1.00 0.00 C ATOM 0 H ALA A 70 6.306 -3.086 -11.694 1.00 0.00 H new ATOM 0 HA ALA A 70 6.500 -3.197 -14.519 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.910 -2.869 -14.074 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.904 -1.760 -13.113 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.627 -3.193 -12.347 1.00 0.00 H new ATOM 1124 N ALA A 71 7.653 -5.808 -12.858 1.00 0.00 N ATOM 1125 CA ALA A 71 8.036 -7.207 -13.002 1.00 0.00 C ATOM 1126 C ALA A 71 6.866 -8.048 -13.501 1.00 0.00 C ATOM 1127 O ALA A 71 7.047 -8.965 -14.301 1.00 0.00 O ATOM 1128 CB ALA A 71 8.551 -7.752 -11.678 1.00 0.00 C ATOM 0 H ALA A 71 7.655 -5.467 -11.897 1.00 0.00 H new ATOM 0 HA ALA A 71 8.834 -7.265 -13.742 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.833 -8.798 -11.800 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.420 -7.176 -11.361 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.769 -7.673 -10.923 1.00 0.00 H new ATOM 1134 N GLN A 72 5.667 -7.727 -13.024 1.00 0.00 N ATOM 1135 CA GLN A 72 4.468 -8.455 -13.424 1.00 0.00 C ATOM 1136 C GLN A 72 4.101 -8.147 -14.871 1.00 0.00 C ATOM 1137 O GLN A 72 3.473 -8.960 -15.549 1.00 0.00 O ATOM 1138 CB GLN A 72 3.300 -8.100 -12.501 1.00 0.00 C ATOM 1139 CG GLN A 72 3.394 -8.738 -11.126 1.00 0.00 C ATOM 1140 CD GLN A 72 3.577 -10.242 -11.192 1.00 0.00 C ATOM 1141 OE1 GLN A 72 2.970 -10.917 -12.025 1.00 0.00 O ATOM 1142 NE2 GLN A 72 4.416 -10.776 -10.313 1.00 0.00 N ATOM 0 H GLN A 72 5.500 -6.969 -12.362 1.00 0.00 H new ATOM 0 HA GLN A 72 4.676 -9.522 -13.342 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.254 -7.017 -12.387 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.368 -8.410 -12.973 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.229 -8.298 -10.582 1.00 0.00 H new ATOM 0 HG3 GLN A 72 2.490 -8.510 -10.561 1.00 0.00 H new ATOM 0 HE21 GLN A 72 4.898 -10.179 -9.640 1.00 0.00 H new ATOM 0 HE22 GLN A 72 4.579 -11.783 -10.310 1.00 0.00 H new